diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9b5e559d..4c609ec2 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -84,6 +84,9 @@ jobs: if [ "${{ matrix.python-version }}" = "3.8" ]; then python -m pip install rdkit==2023.9.5 --force-reinstall fi + if [ "${{ matrix.python-version }}" = "3.13" ]; then + python -m pip install rdkit==2026.3.2 --force-reinstall + fi - name: Run Black run: | diff --git a/CHANGELOG.md b/CHANGELOG.md index af2b0170..430332c5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,6 +16,7 @@ This changelog is effective from the 2025 releases. ### Changed * `view` function uses stdin mode for AMSview, reducing overhead for image creation +* `vasp_output_to_ams` now reads the MD time step from `POTIM` in the OUTCAR and labels molecular-dynamics runs (`IBRION = 0`) as such, instead of using a fixed default time step ### Fixed * Loading job `.dill` files where the molecule contains a `pathlib.Path` (e.g. `Molecule.properties.source`) diff --git a/src/scm/plams/mol/molecule.py b/src/scm/plams/mol/molecule.py index 57522056..d89fe6eb 100644 --- a/src/scm/plams/mol/molecule.py +++ b/src/scm/plams/mol/molecule.py @@ -2923,7 +2923,7 @@ def from_array(self, xyz_array: Any, atom_subset: Optional[Iterable[Atom]] = Non for at, (x, y, z) in zip(atom_subset, xyz_array): at.coords = (x, y, z) - def __array__(self, dtype: Optional["DTypeLike"] = None) -> np.ndarray: + def __array__(self, dtype: Optional["DTypeLike"] = None, copy: Optional[bool] = None) -> np.ndarray: """A magic method for constructing numpy arrays. This method ensures that passing a |Molecule| instance to numpy.array_ produces an array of Cartesian coordinates (see :meth:`.Molecule.as_array`). @@ -2933,7 +2933,11 @@ def __array__(self, dtype: Optional["DTypeLike"] = None) -> np.ndarray: .. _`data type`: https://docs.scipy.org/doc/numpy/reference/arrays.dtypes.html """ ret = self.as_array() - return ret.astype(dtype, copy=False) + if dtype is not None: + ret = ret.astype(dtype, copy=False) + if copy: + ret = ret.copy() + return ret # =========================================================================== # ==== File/format IO ======================================================= diff --git a/src/scm/plams/tools/converters.py b/src/scm/plams/tools/converters.py index d0680f6b..b6567f0d 100644 --- a/src/scm/plams/tools/converters.py +++ b/src/scm/plams/tools/converters.py @@ -29,7 +29,10 @@ @requires_optional_package("ase") def traj_to_rkf( - trajfile: str, rkftrajectoryfile: str, task: Optional[str] = None, timestep: float = 0.25 + trajfile: str, + rkftrajectoryfile: str, + task: Optional[str] = None, + timestep: float = 0.25, ) -> Tuple[Optional["ndarray"], Optional["Cell"]]: """ Convert ase .traj file to .rkf file. NOTE: The order of atoms (or the number of atoms) cannot change between frames! @@ -131,7 +134,7 @@ def traj_to_rkf( else: task = "moleculardynamics" kf["General%task"] = task - kf["General%user input"] = "\xFF".join([f"Task {task}", "Engine External", "EndEngine"]) + kf["General%user input"] = "\xff".join([f"Task {task}", "Engine External", "EndEngine"]) return coords, cell @@ -213,19 +216,40 @@ def _postprocess_vasp_amsrkf(kffile: str, outcar: str) -> None: userinput.append(" EndInput") # end of the Free block userinput.append("EndEngine") userinput.append(f"Task {kf['General%task']}") - kf["General%user input"] = "\xFF".join(userinput) + kf["General%user input"] = "\xff".join(userinput) finally: kf.save() +def _read_md_params_from_outcar(outcar_path: str, max_lines: int = 100) -> Tuple[Optional[int], Optional[float]]: + """Read (IBRION, POTIM) from the INCAR reproduced at the top of a VASP OUTCAR. + Only the first `max_lines` lines are scanned. Either value is None if not found.""" + ibrion, potim = None, None + with open(outcar_path) as f: + for i, line in enumerate(f): + if i >= max_lines: + break + if ibrion is None and "IBRION" in line: + m = re.search(r"IBRION\s*=\s*(-?\d+)", line) + if m: + ibrion = int(m.group(1)) + if potim is None and "POTIM" in line: + m = re.search(r"POTIM\s*=\s*([\d.]+)", line) + if m: + potim = float(m.group(1)) + if ibrion is not None and potim is not None: + break + return ibrion, potim + + def vasp_output_to_ams( vasp_folder: str, wdir: Optional[str] = None, overwrite: bool = False, write_engine_rkf: bool = True, task: Optional[str] = None, - timestep: float = 0.25, + timestep: Optional[float] = None, ) -> str: """ Converts VASP output (OUTCAR, ...) to AMS output (ams.rkf, vasp.rkf) @@ -247,10 +271,14 @@ def vasp_output_to_ams( If True, also write vasp.rkf alongside ams.rkf. The vasp.rkf file will only contain an AMSResults section (energy, gradients, stress tensor). It will not contain the DOS or the band structure. task : str - Which task to write to ams.rkf. If None it is auto-determined (probably set to 'geometryoptimization') - - timestep : float - If task='moleculardynamics', which timestep (in fs) between frames to write + Which task to write to ams.rkf. If None it is auto-determined: + 'moleculardynamics' if the OUTCAR is an MD run (IBRION = 0), otherwise + determined from the trajectory (singlepoint / geometryoptimization). + + timestep : float or None + Time (in fs) between frames written to ams.rkf for an MD run. + If None (default), it is taken from POTIM in the OUTCAR when the run is + molecular dynamics (IBRION = 0); for non-MD runs no physical timestep applies. """ if not os.path.isdir(vasp_folder): raise ValueError(f"Directory {vasp_folder} does not exist") @@ -270,6 +298,16 @@ def vasp_output_to_ams( if os.path.exists(os.path.join(wdir, "ams.rkf")) and not overwrite: return wdir + # Read IBRION/POTIM from the top of the OUTCAR (the INCAR is reproduced there). + # IBRION = 0 means molecular dynamics, which determines both the timestep and the task. + if timestep is None or task is None: + ibrion, potim = _read_md_params_from_outcar(outcar, max_lines=100) + is_md = ibrion == 0 + if timestep is None and is_md: + timestep = potim + if task is None and is_md: + task = "moleculardynamics" + # convert OUTCAR to a .traj file inside wdir trajfile = file_to_traj(outcar, os.path.join(wdir, "vasp.traj")) @@ -279,8 +317,11 @@ def vasp_output_to_ams( _remove_or_raise(kffile, overwrite) _remove_or_raise(enginefile, overwrite) + # traj_to_rkf always expects a float timestep; outside MD the value is irrelevant. + md_timestep = 0.25 if timestep is None else timestep + # convert the .traj file to ams.rkf - traj_to_rkf(trajfile, kffile, task=task, timestep=timestep) + traj_to_rkf(trajfile, kffile, task=task, timestep=md_timestep) _postprocess_vasp_amsrkf(kffile, outcar) if write_engine_rkf: @@ -309,7 +350,7 @@ def _postprocess_qe_amsrkf(kffile: str, qe_outfile: str) -> None: " EndInput", "EndEngine", ] - kf["General%user input"] = "\xFF".join(userinput) + kf["General%user input"] = "\xff".join(userinput) finally: kf.save() @@ -324,8 +365,15 @@ def _postprocess_gaussian_amsrkf(kffile: str, gaussian_outfile: str) -> None: kf["EngineResults%Description(1)"] = f"Standalone Gaussian. Data from {os.path.abspath(gaussian_outfile)}" kf["EngineResults%Files(1)"] = "gaussian.rkf" - userinput = ["!Gaussian", "Engine External", " Input", " Unknown Gaussian input", " EndInput", "EndEngine"] - kf["General%user input"] = "\xFF".join(userinput) + userinput = [ + "!Gaussian", + "Engine External", + " Input", + " Unknown Gaussian input", + " EndInput", + "EndEngine", + ] + kf["General%user input"] = "\xff".join(userinput) finally: kf.save() @@ -402,7 +450,10 @@ def text_out_file_to_ams( def qe_output_to_ams( - qe_outfile: str, wdir: Optional[str] = None, overwrite: bool = False, write_engine_rkf: bool = True + qe_outfile: str, + wdir: Optional[str] = None, + overwrite: bool = False, + write_engine_rkf: bool = True, ) -> str: """ Converts a qe .out file to ams.rkf and qe.rkf. @@ -419,14 +470,21 @@ def qe_output_to_ams( """ wdir = text_out_file_to_ams( - qe_outfile, wdir, overwrite=overwrite, write_engine_rkf=write_engine_rkf, enginename="qe" + qe_outfile, + wdir, + overwrite=overwrite, + write_engine_rkf=write_engine_rkf, + enginename="qe", ) _postprocess_qe_amsrkf(os.path.join(wdir, "ams.rkf"), qe_outfile) return wdir def gaussian_output_to_ams( - outfile: str, wdir: Optional[str] = None, overwrite: bool = False, write_engine_rkf: bool = True + outfile: str, + wdir: Optional[str] = None, + overwrite: bool = False, + write_engine_rkf: bool = True, ) -> str: """ Converts a Gaussian .out file to ams.rkf and gaussian.rkf. @@ -443,7 +501,11 @@ def gaussian_output_to_ams( """ wdir = text_out_file_to_ams( - outfile, wdir, overwrite=overwrite, write_engine_rkf=write_engine_rkf, enginename="gaussian" + outfile, + wdir, + overwrite=overwrite, + write_engine_rkf=write_engine_rkf, + enginename="gaussian", ) _postprocess_gaussian_amsrkf(os.path.join(wdir, "ams.rkf"), outfile) return wdir @@ -484,7 +546,12 @@ def get_ase_atoms( pbc = ["T"] * len(cell_arr) + ["F"] * (3 - len(cell_arr)) else: cell_arr = None - atoms = Atoms(symbols=elements, positions=np.array(crd).reshape(-1, 3), cell=cell_arr, pbc=pbc) + atoms = Atoms( + symbols=elements, + positions=np.array(crd).reshape(-1, 3), + cell=cell_arr, + pbc=pbc, + ) if get_results: calculator = SinglePointCalculator(atoms) atoms.set_calculator(calculator) diff --git a/src/scm/plams/tools/view.py b/src/scm/plams/tools/view.py index 43605623..7372e692 100644 --- a/src/scm/plams/tools/view.py +++ b/src/scm/plams/tools/view.py @@ -1230,12 +1230,7 @@ def generate_image(cls, system: Union[Molecule, "ChemicalSystem"], config: ViewC elif _has_scm_chemsys and isinstance(system, ChemicalSystem): regions = [system.get_regions_of_atom(at) for at in system] - try: - import matplotlib.colormaps as colormaps - except ImportError: - import matplotlib.cm as colormaps - - cmap = colormaps.get_cmap("tab10") + cmap = plt.get_cmap("tab10") color_counter = 0 region_cmap: Dict[str, colors.Colormap] = {} for patch in ax.patches: @@ -1252,7 +1247,7 @@ def generate_image(cls, system: Union[Molecule, "ChemicalSystem"], config: ViewC if region in region_cmap: region_color = region_cmap[region] else: - region_color = cmap.colors[color_counter] + region_color = cmap.colors[color_counter] # type: ignore[attr-defined,index] region_cmap[region] = region_color color_counter += 1 region_patch = patches.Circle( diff --git a/unit_tests/VASP/NpT/OUTCAR b/unit_tests/VASP/NpT/OUTCAR new file mode 100644 index 00000000..5f525642 --- /dev/null +++ b/unit_tests/VASP/NpT/OUTCAR @@ -0,0 +1,4747 @@ + vasp.6.3.2 27Jun22 (build Nov 23 2022 17:45:39) gamma-only + + executed on LinuxIFC date 2026.06.12 11:43:08 + running on 64 total cores + distrk: each k-point on 64 cores, 1 groups + distr: one band on NCORE= 16 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ENCUT = 400 + ISTART = 1 + ICHARG = 1 + PREC = Med + NSW = 10 + POTIM = 1 + ISIF = 3 + IBRION = 0 + NELMIN = 4 + NELM = 100 + LREAL = Auto + ISMEAR = 0 + NPAR = 4 + LWAVE = .FALSE. + LCHARG = .FALSE. + SIGMA = 0.05 + MDALGO = 3 + TEBEG = 300 + TEEND = 300 + SMASS = 0 + PMASS = 100 + LANGEVIN_GAMMA = 10 10 10 10 + LANGEVIN_GAMMA_L = 10 + + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| ISYM>0 for a molecular dynamics simmulation is not recommended. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H 15Jun2001 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry + Optimized for a Real-space Cutoff 1.19 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 10.150 20.381 0.86E-03 0.53E-03 0.15E-06 + 0 7 10.150 15.268 0.92E-03 0.58E-03 0.15E-06 + 1 7 10.150 5.964 0.13E-02 0.15E-02 0.11E-06 + 1 7 10.150 5.382 0.10E-02 0.13E-02 0.10E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 34.20 + optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 9.919 19.460 0.17E-02 0.71E-03 0.15E-06 + 0 6 9.919 12.209 0.17E-02 0.71E-03 0.14E-06 + 1 6 9.919 4.655 0.35E-03 0.20E-02 0.14E-06 + PAW_PBE O 08Apr2002 : + energy of atom 1 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE H 15Jun2001 : + energy of atom 2 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + + + POSCAR: Built with Packmol + positions in direct lattice + No initial velocities read in + + MD-specific parameters + MDALGO = 3 + LANGEVIN_GAMMA = 10.000 10.000 + LANGEVIN_GAMMA_L = 10.000 + CNEXP = 9.000 14.000 + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 4.2, (08/11/21) + + CHAIN: initializing optimizer + + OPT: Using VASP Dynamics algorithm + CHAIN: Read ICHAIN 0 + + POSCAR: Built with Packmol + positions in direct lattice + No initial velocities read in + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.441 0.325 0.737- 4 0.96 5 0.96 + 2 0.153 0.986 0.074- 7 0.96 6 0.96 + 3 0.831 0.687 0.424- 8 0.96 9 0.96 + 4 0.558 0.433 0.879- 1 0.96 + 5 0.319 0.473 0.643- 1 0.96 + 6 0.229 0.102 0.237- 2 0.96 + 7 0.996 0.105 0.992- 2 0.96 + 8 0.832 0.480 0.371- 3 0.96 + 9 0.672 0.771 0.308- 3 0.96 + + LATTYP: Found a simple cubic cell. + ALAT = 4.4800000191 + + Lattice vectors: + + A1 = ( 4.4800000191, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 4.4800000191, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 4.4800000191) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 89.9154 + + direct lattice vectors reciprocal lattice vectors + 4.480000019 0.000000000 0.000000000 0.223214285 0.000000000 0.000000000 + 0.000000000 4.480000019 0.000000000 0.000000000 0.223214285 0.000000000 + 0.000000000 0.000000000 4.480000019 0.000000000 0.000000000 0.223214285 + + length of vectors + 4.480000019 4.480000019 4.480000019 0.223214285 0.223214285 0.223214285 + + position of ions in fractional coordinates (direct lattice) + 0.441071427 0.324553570 0.736830354 + 0.152901785 0.985937500 0.074107143 + 0.830580354 0.687276783 0.424107141 + 0.558258926 0.432589284 0.879017853 + 0.319419641 0.473437498 0.643303569 + 0.228571428 0.102008928 0.236830356 + 0.995758929 0.104910714 0.991741071 + 0.832366068 0.480357141 0.370982141 + 0.672321426 0.771205354 0.307589284 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: GAMMA + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.223214285 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.223214285 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.223214285 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.223214285 0.223214285 0.223214285 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 20 + number of dos NEDOS = 301 number of ions NIONS = 9 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 13824 + max r-space proj IRMAX = 1137 max aug-charges IRDMAX= 1041 + dimension x,y,z NGX = 24 NGY = 24 NGZ = 24 + dimension x,y,z NGXF= 36 NGYF= 36 NGZF= 36 + support grid NGXF= 36 NGYF= 36 NGZF= 36 + ions per type = 3 6 + NGX,Y,Z is equivalent to a cutoff of 8.91, 8.91, 8.91 a.u. + NGXF,Y,Z is equivalent to a cutoff of 13.36, 13.36, 13.36 a.u. + + SYSTEM = unknown system + POSCAR = Built with Packmol + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = med normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 1 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.31 7.31 7.31*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 100; NELMIN= 4; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00200 -0.00200 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 10 number of steps for IOM + NBLOCK = 1; KBLOCK = 10 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 1.0000 time-step for ionic-motion + TEIN = 300.0 initial temperature + TEBEG = 300.0; TEEND = 300.0 temperature during run + SMASS = 0.02 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.16E+15 period in steps = 0.40E+02 mass= 0.370E-29a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 16.00 1.00 + Ionic Valenz + ZVAL = 6.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 24.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.13E-05 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 9.99 67.42 + Fermi-wavevector in a.u.,A,eV,Ry = 1.054065 1.991893 15.116783 1.111052 + Thomas-Fermi vector in A = 2.189210 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using nose mass (canonical ensemble) + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 8 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 89.92 + direct lattice vectors reciprocal lattice vectors + 4.480000019 0.000000000 0.000000000 0.223214285 0.000000000 0.000000000 + 0.000000000 4.480000019 0.000000000 0.000000000 0.223214285 0.000000000 + 0.000000000 0.000000000 4.480000019 0.000000000 0.000000000 0.223214285 + + length of vectors + 4.480000019 4.480000019 4.480000019 0.223214285 0.223214285 0.223214285 + + + + k-points in units of 2pi/SCALE and weight: GAMMA + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: GAMMA + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.44107143 0.32455357 0.73683035 + 0.15290178 0.98593750 0.07410714 + 0.83058035 0.68727678 0.42410714 + 0.55825893 0.43258928 0.87901785 + 0.31941964 0.47343750 0.64330357 + 0.22857143 0.10200893 0.23683036 + 0.99575893 0.10491071 0.99174107 + 0.83236607 0.48035714 0.37098214 + 0.67232143 0.77120535 0.30758928 + + position of ions in cartesian coordinates (Angst): + 1.97600000 1.45400000 3.30100000 + 0.68500000 4.41700002 0.33200000 + 3.72100000 3.07900000 1.90000000 + 2.50100000 1.93800000 3.93800000 + 1.43100000 2.12100000 2.88200000 + 1.02400000 0.45700000 1.06100000 + 4.46100002 0.47000000 4.44300002 + 3.72900000 2.15200000 1.66200000 + 3.01200000 3.45500000 1.37800000 + + + +-------------------------------------------------------------------------------------------------------- + + + use parallel FFT for orbitals z direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 824 + + maximum and minimum number of plane-waves per node : 55 50 + + maximum number of plane-waves: 824 + maximum index in each direction: + IXMAX= 7 IYMAX= 7 IZMAX= 7 + IXMIN= -7 IYMIN= -7 IZMIN= 0 + + + real space projection operators: + total allocation : 370.63 KBytes + max/ min on nodes : 34.30 13.46 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 30251. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 38. kBytes + fftplans : 86. kBytes + grid : 122. kBytes + one-center: 1. kBytes + wavefun : 4. kBytes + + INWAV: cpu time 0.0000: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 15 NGY = 15 NGZ = 15 + (NGX = 36 NGY = 36 NGZ = 36) + gives a total of 3375 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 24.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 150 + Maximum index for augmentation-charges 54 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.396 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0027: real time 0.0028 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0036: real time 0.0436 + SETDIJ: cpu time 0.0019: real time 0.0024 + EDDAV: cpu time 0.0440: real time 0.2005 + DOS: cpu time 0.0123: real time 0.0128 + -------------------------------------------- + LOOP: cpu time 0.0618: real time 0.2592 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.1558357E+03 (-0.1173760E+04) + number of electron 24.0000000 magnetization + augmentation part 24.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -553.47122731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 97.70562593 + PAW double counting = 1052.45259529 -1057.90187399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -132.50478575 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 155.83568088 eV + + energy without entropy = 155.83568088 energy(sigma->0) = 155.83568088 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.0178: real time 0.0185 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0182: real time 0.0190 + + eigenvalue-minimisations : 52 + total energy-change (2. order) :-0.1919031E+03 (-0.1885012E+03) + number of electron 24.0000000 magnetization + augmentation part 24.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -553.47122731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 97.70562593 + PAW double counting = 1052.45259529 -1057.90187399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -324.40784802 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -36.06738139 eV + + energy without entropy = -36.06738139 energy(sigma->0) = -36.06738139 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.0137: real time 0.0142 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0139: real time 0.0144 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1135500E+02 (-0.1132253E+02) + number of electron 24.0000000 magnetization + augmentation part 24.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -553.47122731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 97.70562593 + PAW double counting = 1052.45259529 -1057.90187399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -335.76284883 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -47.42238220 eV + + energy without entropy = -47.42238220 energy(sigma->0) = -47.42238220 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.0133: real time 0.0136 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 0.0139: real time 0.0143 + + eigenvalue-minimisations : 44 + total energy-change (2. order) :-0.9355414E-01 (-0.9353033E-01) + number of electron 24.0000000 magnetization + augmentation part 24.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -553.47122731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 97.70562593 + PAW double counting = 1052.45259529 -1057.90187399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -335.85640296 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -47.51593634 eV + + energy without entropy = -47.51593634 energy(sigma->0) = -47.51593634 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.0154: real time 0.0159 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0032: real time 0.0034 + MIXING: cpu time 0.0007: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 0.0195: real time 0.0204 + + eigenvalue-minimisations : 56 + total energy-change (2. order) :-0.7619813E-03 (-0.7618559E-03) + number of electron 24.0000293 magnetization + augmentation part 2.5252073 magnetization + + Broyden mixing: + rms(total) = 0.14101E+01 rms(broyden)= 0.14082E+01 + rms(prec ) = 0.31170E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -553.47122731 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 97.70562593 + PAW double counting = 1052.45259529 -1057.90187399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -335.85716494 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -47.51669832 eV + + energy without entropy = -47.51669832 energy(sigma->0) = -47.51669832 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0028: real time 0.0030 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0216: real time 0.0221 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0010: real time 0.0010 + MIXING: cpu time 0.0005: real time 0.0107 + -------------------------------------------- + LOOP: cpu time 0.0273: real time 0.0382 + + eigenvalue-minimisations : 44 + total energy-change (2. order) : 0.5925885E+01 (-0.1685015E+01) + number of electron 24.0000243 magnetization + augmentation part 2.1447777 magnetization + + Broyden mixing: + rms(total) = 0.55675E+00 rms(broyden)= 0.55607E+00 + rms(prec ) = 0.95221E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9776 + 0.9776 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -620.03034835 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 101.77900634 + PAW double counting = 1362.26239951 -1368.77290264 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -266.38431537 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.59081379 eV + + energy without entropy = -41.59081379 energy(sigma->0) = -41.59081379 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0029: real time 0.0031 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDAV: cpu time 0.0157: real time 0.0159 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0008: real time 0.0009 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0213: real time 0.0217 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.2531376E+00 (-0.4633133E-01) + number of electron 24.0000238 magnetization + augmentation part 2.1157087 magnetization + + Broyden mixing: + rms(total) = 0.35127E+00 rms(broyden)= 0.35120E+00 + rms(prec ) = 0.57833E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7868 + 1.0959 2.4777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -631.61460470 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.51058139 + PAW double counting = 1531.07127533 -1537.53337260 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -255.32690238 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.33767624 eV + + energy without entropy = -41.33767624 energy(sigma->0) = -41.33767624 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0026: real time 0.0028 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0119: real time 0.0120 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0008: real time 0.0008 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0169: real time 0.0172 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.9812114E-01 (-0.1564214E-01) + number of electron 24.0000239 magnetization + augmentation part 2.1247359 magnetization + + Broyden mixing: + rms(total) = 0.47760E-01 rms(broyden)= 0.47745E-01 + rms(prec ) = 0.86081E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4904 + 2.4452 1.0130 1.0130 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -641.72286155 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.30798453 + PAW double counting = 1765.31118869 -1771.63501229 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -246.05620118 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.23955510 eV + + energy without entropy = -41.23955510 energy(sigma->0) = -41.23955510 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0026: real time 0.0028 + SETDIJ: cpu time 0.0011: real time 0.0012 + EDDAV: cpu time 0.0131: real time 0.0132 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0010: real time 0.0010 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0186: real time 0.0190 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.7159436E-03 (-0.8476840E-03) + number of electron 24.0000237 magnetization + augmentation part 2.1163287 magnetization + + Broyden mixing: + rms(total) = 0.20749E-01 rms(broyden)= 0.20738E-01 + rms(prec ) = 0.39359E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7330 + 1.0297 1.0297 2.4363 2.4363 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -642.69196450 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.35830250 + PAW double counting = 1753.93734239 -1760.29041255 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.10745371 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.23883915 eV + + energy without entropy = -41.23883915 energy(sigma->0) = -41.23883915 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0026: real time 0.0027 + SETDIJ: cpu time 0.0010: real time 0.0011 + EDDAV: cpu time 0.0127: real time 0.0128 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0011: real time 0.0011 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.0187: real time 0.0190 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1244325E-02 (-0.1920362E-03) + number of electron 24.0000237 magnetization + augmentation part 2.1151606 magnetization + + Broyden mixing: + rms(total) = 0.42370E-02 rms(broyden)= 0.42294E-02 + rms(prec ) = 0.82038E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6372 + 2.8306 2.4717 1.0077 1.0077 0.8684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -642.74508029 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.36058478 + PAW double counting = 1733.65918213 -1740.01698227 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.05313454 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24008348 eV + + energy without entropy = -41.24008348 energy(sigma->0) = -41.24008348 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0028: real time 0.0030 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0154: real time 0.0157 + DOS: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.0197: real time 0.0202 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1478258E-04 (-0.6074118E-05) + number of electron 24.0000237 magnetization + augmentation part 2.1151606 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.44622996 + Ewald energy TEWEN = -644.55226735 + -Hartree energ DENC = -642.78196568 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.36535332 + PAW double counting = 1733.58153883 -1739.93955532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.02078655 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24006869 eV + + energy without entropy = -41.24006869 energy(sigma->0) = -41.24006869 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the norm of the test charge is 1.0000) + 1 -76.9910 2 -76.6618 3 -76.9642 4 -41.5467 5 -41.3632 + 6 -41.2212 7 -41.2492 8 -41.5016 9 -41.4626 + + + + E-fermi : -1.6168 XC(G=0): -6.8467 alpha+bet : -4.3410 + + Fermi energy: -1.6168148080 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -22.2953 2.00000 + 2 -21.8027 2.00000 + 3 -21.5641 2.00000 + 4 -9.9028 2.00000 + 5 -9.7648 2.00000 + 6 -9.5086 2.00000 + 7 -5.9861 2.00000 + 8 -5.8403 2.00000 + 9 -5.5899 2.00000 + 10 -4.1961 2.00000 + 11 -4.1199 2.00000 + 12 -1.9398 2.00000 + 13 0.2486 0.00000 + 14 5.7416 0.00000 + 15 6.1235 0.00000 + 16 6.7588 0.00000 + 17 6.9995 0.00000 + 18 8.3022 0.00000 + 19 8.7694 0.00000 + 20 9.8412 0.00000 + + 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energy(sigma->0) = -41.24006869 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0039: real time 0.0042 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 1.88873 1.97773 -1.19502 + 1.97773 3.56050 -2.28731 + -1.19502 -2.28731 2.57562 + FORCES: max atom, RMS 0.995334 0.765547 + FORCE total and by dimension 2.296641 0.909518 + Stress total and by dimension 6.634821 3.560503 + RANDOM_SEED = 353228252 0 0 + RANDOM_SEED = 353228252 144 0 + IONSTEP: cpu time 0.0012: real time 0.0490 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.240069 see above + kinetic energy EKIN = 0.360671 + kin. lattice EKIN_LAT= 0.060671 (temperature 271.64 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + 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matrix after NEB project (eV) + 0.90371 2.53733 -2.02279 + 2.53733 2.91304 -2.10069 + -2.02279 -2.10069 1.84958 + FORCES: max atom, RMS 0.965182 0.700419 + FORCE total and by dimension 2.101256 0.762433 + Stress total and by dimension 6.527541 2.913042 + RANDOM_SEED = 353228252 216 0 + IONSTEP: cpu time 0.0004: real time 0.0010 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.254801 see above + kinetic energy EKIN = 0.374871 + kin. lattice EKIN_LAT= 0.055335 (temperature 277.35 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.824595 eV + + maximum distance moved by ions : 0.12E-01 + + Prediction of Wavefunctions ALPHA= 0.952 BETA= 0.000 + WAVPRE: cpu time 0.0097: real time 0.0129 + FEWALD: cpu time 0.0003: real time 0.0003 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 370.90 KBytes + max/ min on nodes : 34.06 13.84 + + ORTHCH: cpu time 0.0014: real time 0.0014 + LOOP+: cpu time 0.1088: real time 0.1172 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.0025: real time 0.0028 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDAV: cpu time 0.0142: real time 0.0150 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0008: real time 0.0008 + MIXING: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0191: real time 0.0203 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1011418E-01 (-0.1808163E-01) + number of electron 24.0000184 magnetization + augmentation part 2.0893035 magnetization + + Broyden mixing: + rms(total) = 0.25399E-01 rms(broyden)= 0.25338E-01 + rms(prec ) = 0.43258E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46204426 + Ewald energy TEWEN = -655.27139433 + -Hartree energ DENC = -635.82550561 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.97340807 + PAW double counting = 1704.34794074 -1710.66190169 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.93057892 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24460339 eV + + energy without entropy = -41.24460339 energy(sigma->0) = -41.24460339 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0024: real time 0.0025 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDAV: cpu time 0.0117: real time 0.0118 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0010: real time 0.0010 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.0174: real time 0.0177 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.5451862E-03 (-0.1564474E-02) + number of electron 24.0000184 magnetization + augmentation part 2.0902878 magnetization + + Broyden mixing: + rms(total) = 0.12715E-01 rms(broyden)= 0.12699E-01 + rms(prec ) = 0.19809E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2271 + 1.2271 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46204426 + Ewald energy TEWEN = -655.27139433 + -Hartree energ DENC = -635.30517719 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.94115857 + PAW double counting = 1700.58781855 -1706.89388920 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -241.42709334 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24514857 eV + + energy without entropy = -41.24514857 energy(sigma->0) = -41.24514857 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.0025: real time 0.0027 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDAV: cpu time 0.0132: real time 0.0134 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0008: real time 0.0008 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0179: real time 0.0184 + + eigenvalue-minimisations : 52 + total energy-change (2. order) : 0.7900746E-04 (-0.6675681E-04) + number of electron 24.0000184 magnetization + augmentation part 2.0913565 magnetization + + Broyden mixing: + rms(total) = 0.62650E-02 rms(broyden)= 0.62628E-02 + rms(prec ) = 0.94440E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3976 + 1.2145 1.5807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46204426 + Ewald energy TEWEN = -655.27139433 + -Hartree energ DENC = -635.14134139 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.93091523 + PAW double counting = 1698.52128188 -1704.82207488 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -241.58588444 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24506957 eV + + energy without entropy = -41.24506957 energy(sigma->0) = -41.24506957 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.0025: real time 0.0028 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDAV: cpu time 0.0133: real time 0.0135 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0175: real time 0.0181 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.1540308E-04 (-0.8126115E-05) + number of electron 24.0000184 magnetization + augmentation part 2.0913565 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46204426 + Ewald energy TEWEN = -655.27139433 + -Hartree energ DENC = -635.19101070 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.93359859 + PAW double counting = 1697.44994887 -1703.75012322 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -241.53950173 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.24505416 eV + + energy without entropy = -41.24505416 energy(sigma->0) = -41.24505416 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the norm of the test charge is 1.0000) + 1 -77.0021 2 -76.6055 3 -76.8612 4 -41.4235 5 -41.2504 + 6 -40.8748 7 -40.9228 8 -41.2928 9 -40.8128 + + + + E-fermi : -1.5804 XC(G=0): -6.8798 alpha+bet : -4.3441 + + Fermi energy: -1.5804282277 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -22.1186 2.00000 + 2 -21.5203 2.00000 + 3 -21.2629 2.00000 + 4 -9.7201 2.00000 + 5 -9.5820 2.00000 + 6 -9.2993 2.00000 + 7 -6.0090 2.00000 + 8 -5.7087 2.00000 + 9 -5.4904 2.00000 + 10 -4.1904 2.00000 + 11 -4.0060 2.00000 + 12 -1.8620 2.00000 + 13 0.1836 0.00000 + 14 5.6400 0.00000 + 15 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0.152E-01 -.872E-02 0.528E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.97775 1.45473 3.29835 0.004633 -0.118903 -0.608076 + 0.69343 4.40882 0.33597 -0.104030 0.261091 0.451753 + 3.70865 3.09468 1.90966 -1.223514 0.569659 -0.116471 + 2.51270 1.95009 3.92919 0.152440 0.320623 -0.033587 + 1.39340 2.13386 2.93421 -0.071169 0.396019 -0.005711 + 1.02773 0.47544 1.07547 -0.303270 -0.273046 -0.423260 + 4.47463 0.47184 4.39063 0.613712 -0.267599 0.025688 + 3.72161 2.15449 1.68863 -0.458333 -0.071807 -0.009347 + 2.92018 3.49985 1.43286 1.347760 -0.842233 0.692834 + ----------------------------------------------------------------------------------- + total drift: -0.041772 -0.026196 -0.026177 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.24505416 eV + + energy without entropy= -41.24505416 energy(sigma->0) = -41.24505416 + + d Force =-0.8978315E-02[-0.333E-01, 0.154E-01] d Energy =-0.9747088E-02 0.769E-03 + d Force = 0.6084616E+01[ 0.613E+01, 0.604E+01] d Ewald = 0.6161647E+01-0.770E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0039: real time 0.0043 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -0.19859 3.13509 -2.91208 + 3.13509 1.62859 -2.11374 + -2.91208 -2.11374 1.03641 + FORCES: max atom, RMS 1.733733 0.869666 + FORCE total and by dimension 2.608999 1.347760 + Stress total and by dimension 7.022799 3.135094 + RANDOM_SEED = 353228252 288 0 + IONSTEP: cpu time 0.0005: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.245054 see above + kinetic energy EKIN = 0.368828 + kin. lattice EKIN_LAT= 0.059379 (temperature 276.06 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.816847 eV + + maximum distance moved by ions : 0.96E-02 + + Prediction of Wavefunctions ALPHA= 1.474 BETA=-0.597 + WAVPRE: cpu time 0.0051: real time 0.0072 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 371.76 KBytes + max/ min on nodes : 34.04 13.79 + + ORTHCH: cpu time 0.0014: real time 0.0014 + LOOP+: cpu time 0.0990: real time 0.1063 + + +--------------------------------------- Iteration 4( 1) --------------------------------------- + + + POTLOK: cpu time 0.0022: real time 0.0025 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0125: real time 0.0126 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0014: real time 0.0014 + MIXING: cpu time 0.0004: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0178: real time 0.0184 + + eigenvalue-minimisations : 40 + total energy-change (2. order) : 0.7080469E-02 (-0.1313958E-01) + number of electron 24.0000200 magnetization + augmentation part 2.0840937 magnetization + + Broyden mixing: + rms(total) = 0.18125E-01 rms(broyden)= 0.18040E-01 + rms(prec ) = 0.30611E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46898267 + Ewald energy TEWEN = -659.65141171 + -Hartree energ DENC = -631.66203173 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.73122176 + PAW double counting = 1673.37989822 -1679.63769763 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.52833476 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.23798910 eV + + energy without entropy = -41.23798910 energy(sigma->0) = -41.23798910 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 2) --------------------------------------- + + + POTLOK: cpu time 0.0035: real time 0.0037 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0147: real time 0.0149 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0016: real time 0.0016 + MIXING: cpu time 0.0004: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0221: real time 0.0226 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1302170E-02 (-0.1776105E-02) + number of electron 24.0000199 magnetization + augmentation part 2.0805727 magnetization + + Broyden mixing: + rms(total) = 0.91564E-02 rms(broyden)= 0.91294E-02 + rms(prec ) = 0.14611E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9509 + 0.9509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46898267 + Ewald energy TEWEN = -659.65141171 + -Hartree energ DENC = -632.00340303 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.74987369 + PAW double counting = 1676.58057131 -1682.85127149 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.19401680 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.23929127 eV + + energy without entropy = -41.23929127 energy(sigma->0) = -41.23929127 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 3) --------------------------------------- + + + POTLOK: cpu time 0.0028: real time 0.0034 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0121: real time 0.0122 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0006: real time 0.0006 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0171: real time 0.0179 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.3463542E-04 (-0.2916285E-04) + number of electron 24.0000199 magnetization + augmentation part 2.0804466 magnetization + + Broyden mixing: + rms(total) = 0.52508E-02 rms(broyden)= 0.52477E-02 + rms(prec ) = 0.80226E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3423 + 1.1618 1.5229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46898267 + Ewald energy TEWEN = -659.65141171 + 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energy-change (2. order) : 0.8510031E-05 (-0.4120537E-05) + number of electron 24.0000199 magnetization + augmentation part 2.0804466 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.46898267 + Ewald energy TEWEN = -659.65141171 + -Hartree energ DENC = -632.01797403 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.75024829 + PAW double counting = 1679.63717879 -1685.90723317 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.18042306 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.23924812 eV + + energy without entropy = -41.23924812 energy(sigma->0) = -41.23924812 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.26258768 eV + + energy without entropy= -41.26258768 energy(sigma->0) = -41.26258768 + + d Force = 0.2417304E-01[ 0.124E-01, 0.360E-01] d Energy = 0.2333956E-01 0.833E-03 + d Force = 0.1126911E+01[ 0.121E+01, 0.104E+01] d Ewald = 0.1189930E+01-0.630E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0038: real time 0.0043 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -0.78048 3.28976 -3.48488 + 3.28976 0.00438 -2.58154 + -3.48488 -2.58154 0.37951 + FORCES: max atom, RMS 1.490256 0.997891 + FORCE total and by dimension 2.993672 1.304924 + Stress total and by dimension 7.746978 3.484877 + RANDOM_SEED = 353228252 432 0 + IONSTEP: cpu time 0.0004: real time 0.0010 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.262588 see above + kinetic energy EKIN = 0.385366 + kin. lattice EKIN_LAT= 0.067979 (temperature 292.27 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.809243 eV + + maximum distance moved by ions : 0.11E-01 + + Prediction of Wavefunctions ALPHA= 1.730 BETA=-0.739 + WAVPRE: cpu time 0.0062: real time 0.0085 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 371.43 KBytes + max/ min on nodes : 33.90 13.78 + + ORTHCH: cpu time 0.0016: real time 0.0016 + LOOP+: cpu time 0.0969: real time 0.1039 + + +--------------------------------------- Iteration 6( 1) 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:-0.1274165E-02 (-0.1590662E-02) + number of electron 24.0000164 magnetization + augmentation part 2.0864668 magnetization + + Broyden mixing: + rms(total) = 0.10428E-01 rms(broyden)= 0.10404E-01 + rms(prec ) = 0.15669E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9097 + 0.9097 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.48813717 + Ewald energy TEWEN = -657.89982908 + -Hartree energ DENC = -633.36999978 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.83458296 + PAW double counting = 1683.41819955 -1689.69600619 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.74667500 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.31020628 eV + + energy without entropy = -41.31020628 energy(sigma->0) = -41.31020628 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 3) --------------------------------------- + + + POTLOK: cpu time 0.0024: real time 0.0026 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0130: real time 0.0133 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0006: real time 0.0006 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0176: real time 0.0181 + + eigenvalue-minimisations : 56 + total energy-change (2. order) : 0.3360514E-04 (-0.1946185E-04) + number of electron 24.0000164 magnetization + augmentation part 2.0860336 magnetization + + Broyden mixing: + rms(total) = 0.64004E-02 rms(broyden)= 0.63985E-02 + rms(prec ) = 0.94162E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5412 + 1.0782 2.0042 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.48813717 + Ewald energy TEWEN = -657.89982908 + -Hartree energ DENC = -633.41657840 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.83664775 + PAW double counting = 1684.98190176 -1691.26343940 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.69839657 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.31017267 eV + + energy without entropy = -41.31017267 energy(sigma->0) = -41.31017267 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 4) --------------------------------------- + + + POTLOK: cpu time 0.0022: real time 0.0024 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDAV: cpu time 0.0113: real time 0.0115 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.0146: real time 0.0150 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.8788963E-05 (-0.7642317E-05) + number of electron 24.0000164 magnetization + augmentation part 2.0860336 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.48813717 + Ewald energy TEWEN = -657.89982908 + -Hartree energ DENC = -633.40933866 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 102.83524172 + PAW double counting = 1686.92835134 -1693.21299350 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -240.70111697 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.31016388 eV + + energy without entropy = -41.31016388 energy(sigma->0) = -41.31016388 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the norm of the test charge is 1.0000) + 1 -77.0564 2 -76.5592 3 -76.8169 4 -41.0890 5 -40.9499 + 6 -40.8183 7 -40.8846 8 -41.1526 9 -41.1370 + + + + E-fermi : -1.6193 XC(G=0): -6.8904 alpha+bet : -4.3491 + + Fermi energy: -1.6193189172 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -22.0156 2.00000 + 2 -21.4710 2.00000 + 3 -21.2299 2.00000 + 4 -9.7771 2.00000 + 5 -9.3254 2.00000 + 6 -9.2508 2.00000 + 7 -6.1899 2.00000 + 8 -5.6313 2.00000 + 9 -5.4169 2.00000 + 10 -4.2036 2.00000 + 11 -3.9654 2.00000 + 12 -1.8736 2.00000 + 13 0.2189 0.00000 + 14 5.6371 0.00000 + 15 5.9951 0.00000 + 16 6.4619 0.00000 + 17 7.0065 0.00000 + 18 7.9374 0.00000 + 19 8.5606 0.00000 + 20 9.8640 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 13.250 -16.206 -0.113 -0.025 0.001 0.142 0.031 -0.002 +-16.206 19.848 0.145 0.032 -0.002 -0.182 -0.040 0.002 + -0.113 0.145 -9.767 -0.027 0.031 11.985 0.036 -0.042 + -0.025 0.032 -0.027 -9.718 -0.106 0.036 11.919 0.143 + 0.001 -0.002 0.031 -0.106 -9.766 -0.042 0.143 11.984 + 0.142 -0.182 11.985 0.036 -0.042 -14.608 -0.049 0.057 + 0.031 -0.040 0.036 11.919 0.143 -0.049 -14.519 -0.193 + -0.002 0.002 -0.042 0.143 11.984 0.057 -0.193 -14.607 + total augmentation occupancy for first ion, spin component: 1 + 2.943 0.543 0.370 0.095 -0.017 0.156 0.040 -0.007 + 0.543 0.151 0.385 0.089 -0.010 0.076 0.021 -0.004 + 0.370 0.385 2.366 0.013 -0.012 0.362 0.033 -0.039 + 0.095 0.089 0.013 2.302 0.064 0.034 0.294 0.134 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56.54668 -65.69901 -47.63437 + E(xc) -109.09132 -108.89012 -109.28843 -0.13337 -0.01881 0.40894 + Local -293.73067 -309.75392 -257.63032 -99.28437 139.69843 50.37109 + n-local -92.98446 -93.56989 -93.07681 -0.96947 0.50406 1.55936 + augment 20.86936 19.83181 21.75692 1.53351 -0.88147 -3.00622 + Kinetic 454.25517 441.64186 467.77416 23.27178 -12.60715 -43.40171 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 0.13737 0.14942 0.80900 2.85178 -2.78515 -2.88528 + in kB 2.45231 2.66749 14.44218 50.90990 -49.72049 -51.50793 + external pressure = 6.52 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 4.98 kB + total pressure = 11.51 kB + Total+kin. 7.157 4.950 22.410 48.362 -48.846 -54.815 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 89.75 + direct lattice vectors reciprocal lattice vectors + 4.471168029 0.008142450 0.008272645 0.223655205 -0.000000000 -0.000000000 + 0.000000000 4.480474959 0.011276291 -0.000406453 0.223190624 -0.000000000 + 0.000000000 0.000000000 4.480009431 -0.000411972 -0.000561776 0.223213816 + + length of vectors + 4.471183096 4.480489149 4.480009431 0.223655205 0.223190994 0.223214903 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.137E+02 0.458E+02 0.202E+02 0.142E+02 -.917E+02 -.303E+02 -.632E+00 0.475E+02 0.101E+02 0.976E-04 0.797E-02 0.391E-02 + -.141E+02 0.510E+02 0.120E+02 0.265E+02 -.953E+02 -.212E+02 -.124E+02 0.445E+02 0.979E+01 0.385E-02 -.144E-02 -.223E-02 + -.271E+02 -.211E+02 -.299E+02 0.608E+02 0.451E+02 0.520E+02 -.336E+02 -.244E+02 -.215E+02 -.403E-02 0.264E-02 0.646E-02 + -.452E+02 -.374E+02 -.499E+02 0.493E+02 0.410E+02 0.539E+02 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----------------------------------------------------------------------------------- + 1.97956 1.45602 3.29010 -0.097348 1.609504 -0.114709 + 0.70689 4.39843 0.34191 -0.016483 0.191319 0.510166 + 3.68343 3.12113 1.92635 0.144208 -0.381829 0.533658 + 2.55360 1.98391 3.90358 -0.432693 -0.453694 -0.732167 + 1.35027 2.17374 3.00720 0.564378 -0.568091 0.224516 + 1.01789 0.48462 1.07128 -0.297308 -0.294409 -0.514366 + 0.06968 0.46401 4.31356 0.529209 -0.210387 0.065002 + 3.69151 2.16558 1.73438 -0.601126 0.461344 0.056593 + 2.87363 3.51304 1.55900 0.165211 -0.377715 -0.040925 + ----------------------------------------------------------------------------------- + total drift: -0.041952 -0.023957 -0.012231 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.31016388 eV + + energy without entropy= -41.31016388 energy(sigma->0) = -41.31016388 + + d Force = 0.4795569E-01[ 0.266E-01, 0.693E-01] d Energy = 0.4757620E-01 0.379E-03 + d Force =-0.3042120E+01[-0.298E+01,-0.310E+01] d Ewald =-0.2941512E+01-0.101E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0040: real time 0.0044 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 0.13737 2.85178 -2.88528 + 2.85178 0.14942 -2.78515 + -2.88528 -2.78515 0.80900 + FORCES: max atom, RMS 1.616521 0.849815 + FORCE total and by dimension 2.549446 1.609504 + Stress total and by dimension 7.008903 2.885277 + RANDOM_SEED = 353228252 504 0 + IONSTEP: cpu time 0.0008: real time 0.0014 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.310164 see above + kinetic energy EKIN = 0.445172 + kin. lattice EKIN_LAT= 0.075129 (temperature 335.43 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.789863 eV + + maximum distance moved by ions : 0.11E-01 + + Prediction of Wavefunctions ALPHA= 1.607 BETA=-0.647 + WAVPRE: cpu time 0.0066: real time 0.0087 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 371.16 KBytes + max/ min on nodes : 33.54 13.77 + + ORTHCH: cpu time 0.0019: real time 0.0019 + LOOP+: cpu time 0.0948: real time 0.1020 + + +--------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.0025: real time 0.0030 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0113: real time 0.0115 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0006: real time 0.0007 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0160: real time 0.0167 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.2963457E-01 (-0.9937114E-02) + number of electron 24.0000178 magnetization + augmentation part 2.1001146 magnetization + + Broyden mixing: + rms(total) = 0.17773E-01 rms(broyden)= 0.17725E-01 + rms(prec ) = 0.29496E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.50015700 + Ewald energy TEWEN = -651.70765093 + -Hartree energ DENC = -638.01574160 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.10753747 + PAW double counting = 1708.67806822 -1715.00652020 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -242.55704129 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.33980724 eV + + energy without entropy = -41.33980724 energy(sigma->0) = -41.33980724 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.0023: real time 0.0025 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDAV: cpu time 0.0106: real time 0.0108 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0012: real time 0.0012 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.0159: real time 0.0164 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.1868637E-02 (-0.2307770E-02) + number of electron 24.0000178 magnetization + augmentation part 2.1026306 magnetization + + Broyden mixing: + rms(total) = 0.91931E-02 rms(broyden)= 0.91561E-02 + rms(prec ) = 0.14216E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8166 + 0.8166 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.50015700 + Ewald energy TEWEN = -651.70765093 + -Hartree energ DENC = -637.82899765 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.09689723 + PAW double counting = 1709.24843877 -1715.57355165 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -242.73835274 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.34167588 eV + + energy without entropy = -41.34167588 energy(sigma->0) = -41.34167588 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 3) --------------------------------------- + + + POTLOK: cpu time 0.0026: real time 0.0028 + SETDIJ: cpu time 0.0011: real time 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-.577E-01 0.200E-02 0.151E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.97939 1.46164 3.28274 -0.295724 0.743301 -0.481066 + 0.71535 4.39014 0.34774 0.391510 -1.141571 0.391820 + 3.66659 3.13814 1.93999 2.098670 -0.894893 1.249080 + 2.57229 1.97836 3.84841 0.333904 -0.010308 0.006898 + 1.35212 2.17987 3.05977 -0.039550 -0.144657 -0.112100 + 1.00574 0.48492 1.04279 0.124822 0.321501 0.347106 + 0.14534 0.44293 4.27002 -0.288677 0.472537 -0.696448 + 3.64548 2.18984 1.76673 -0.484971 -0.042274 0.027987 + 2.85997 3.50171 1.65258 -1.873643 0.673841 -0.734411 + ----------------------------------------------------------------------------------- + total drift: -0.033659 -0.022523 -0.001133 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.35136960 eV + + energy without entropy= -41.35136960 energy(sigma->0) = -41.35136960 + + d Force = 0.1137766E-01[-0.114E-01, 0.342E-01] d Energy = 0.9718426E-02 0.166E-02 + d Force =-0.6563205E+01[-0.647E+01,-0.665E+01] d Ewald =-0.6477365E+01-0.858E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0040: real time 0.0044 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 3.14964 1.69924 -0.92080 + 1.69924 2.04430 -2.78982 + -0.92080 -2.78982 2.50294 + FORCES: max atom, RMS 2.601048 1.298132 + FORCE total and by dimension 3.894397 2.098670 + Stress total and by dimension 6.587934 3.149640 + RANDOM_SEED = 353228252 648 0 + IONSTEP: cpu time 0.0005: real time 0.0012 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.351370 see above + kinetic energy EKIN = 0.512275 + kin. lattice EKIN_LAT= 0.075018 (temperature 378.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.764076 eV + + maximum distance moved by ions : 0.11E-01 + + Prediction of Wavefunctions ALPHA= 1.812 BETA=-0.880 + WAVPRE: cpu time 0.0051: real time 0.0078 + FEWALD: cpu time 0.0003: real time 0.0003 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 370.38 KBytes + max/ min on nodes : 32.73 13.70 + + ORTHCH: cpu time 0.0009: real time 0.0010 + LOOP+: cpu time 0.0905: real time 0.0973 + + +--------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 0.0022: real time 0.0025 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDAV: cpu time 0.0153: real time 0.0155 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0009: real time 0.0009 + MIXING: cpu time 0.0004: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0204: real time 0.0208 + + eigenvalue-minimisations : 52 + total energy-change (2. order) :-0.3659919E-01 (-0.1609270E-01) + number of electron 24.0000121 magnetization + augmentation part 2.1175847 magnetization + + Broyden mixing: + rms(total) = 0.29848E-01 rms(broyden)= 0.29789E-01 + rms(prec ) = 0.53261E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.52099197 + Ewald energy TEWEN = -642.26201173 + -Hartree energ DENC = -645.63974973 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.54457528 + PAW double counting = 1756.21174499 -1762.61947232 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -244.80544905 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.38798649 eV + + energy without entropy = -41.38798649 energy(sigma->0) = -41.38798649 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 0.0028: real time 0.0029 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0108: real time 0.0109 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0008: real time 0.0008 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.0159: real time 0.0162 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.7195667E-03 (-0.2545677E-02) + number of electron 24.0000120 magnetization + augmentation part 2.1230963 magnetization + + Broyden mixing: + rms(total) = 0.14068E-01 rms(broyden)= 0.14042E-01 + rms(prec ) = 0.21413E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0210 + 1.0210 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.52099197 + Ewald energy TEWEN = -642.26201173 + -Hartree energ DENC = -644.68607652 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.48777688 + PAW double counting = 1750.63139573 -1757.01931311 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.72285339 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.38870605 eV + + energy without entropy = -41.38870605 energy(sigma->0) = -41.38870605 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 0.0023: real time 0.0024 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0134: real time 0.0136 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0014: real time 0.0014 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0189: real time 0.0194 + + eigenvalue-minimisations : 56 + total energy-change (2. order) : 0.1135621E-03 (-0.4053411E-04) + number of electron 24.0000120 magnetization + augmentation part 2.1236312 magnetization + + Broyden mixing: + rms(total) = 0.75567E-02 rms(broyden)= 0.75540E-02 + rms(prec ) = 0.11026E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4335 + 1.0901 1.7770 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.52099197 + Ewald energy TEWEN = -642.26201173 + -Hartree energ DENC = -644.56508832 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.48016870 + PAW double counting = 1747.65414930 -1754.03974535 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.83844116 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.38859249 eV + + energy without entropy = -41.38859249 energy(sigma->0) = -41.38859249 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 0.0026: real time 0.0027 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDAV: cpu time 0.0111: real time 0.0112 + DOS: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.0156: real time 0.0159 + + eigenvalue-minimisations : 32 + total energy-change (2. order) : 0.2239472E-04 (-0.7978316E-05) + number of electron 24.0000120 magnetization + augmentation part 2.1236312 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.52099197 + Ewald energy TEWEN = -642.26201173 + -Hartree energ DENC = -644.56361468 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.47971330 + PAW double counting = 1745.03604999 -1751.42076589 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.84031716 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.38857010 eV + + energy without entropy = -41.38857010 energy(sigma->0) = -41.38857010 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the 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---------------------------------------- + + + CHARGE: cpu time 0.0012: real time 0.0012 + FORLOC: cpu time 0.0002: real time 0.0002 + FORNL : cpu time 0.0057: real time 0.0058 + STRESS: cpu time 0.0101: real time 0.0102 + FORCOR: cpu time 0.0018: real time 0.0018 + FORHAR: cpu time 0.0005: real time 0.0005 + MIXING: cpu time 0.0003: real time 0.0003 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 22.52099 22.52099 22.52099 + Ewald -204.87192 -173.64303 -263.74792 30.40929 -63.69501 29.30357 + Hartree 215.99683 220.37521 208.14014 58.87206 -66.25796 -50.61594 + E(xc) -109.75314 -109.54227 -110.00893 -0.08059 -0.01822 0.34838 + Local -303.14382 -324.98107 -255.29219 -108.51881 140.46876 61.27940 + n-local -94.68168 -95.58746 -94.61344 -0.84136 0.35766 0.98895 + augment 20.90335 19.91892 22.13140 1.38752 -0.86942 -2.79131 + Kinetic 456.37785 443.79589 473.73768 20.39681 -12.61183 -39.17966 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 3.34846 2.85719 2.86775 1.62492 -2.62601 -0.66662 + in kB 59.86396 51.08105 51.26982 29.05045 -46.94808 -11.91789 + external pressure = 54.07 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 6.35 kB + total pressure = 60.42 kB + Total+kin. 67.245 53.706 60.320 26.055 -45.623 -17.477 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 89.62 + direct lattice vectors reciprocal lattice vectors + 4.467554135 0.017346261 0.011568878 0.223836124 -0.000000000 -0.000000000 + 0.000000000 4.479296995 0.018122616 -0.000866815 0.223249318 -0.000000000 + 0.000000000 0.000000000 4.478269826 -0.000574736 -0.000903443 0.223300524 + + length of vectors + 4.467602789 4.479333655 4.478269826 0.223836124 0.223251001 0.223303091 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.102E+02 0.532E+02 0.214E+02 0.960E+01 -.102E+03 -.336E+02 0.482E+00 0.489E+02 0.117E+02 0.422E-02 0.143E-02 0.260E-02 + -.117E+02 0.566E+02 0.626E+01 0.222E+02 -.105E+03 -.112E+02 -.101E+02 0.468E+02 0.534E+01 -.105E-02 0.123E-01 -.391E-02 + -.372E+02 -.240E+02 -.236E+02 0.767E+02 0.490E+02 0.404E+02 -.381E+02 -.252E+02 -.159E+02 -.188E-01 -.109E-02 0.203E-04 + -.522E+02 -.386E+02 -.497E+02 0.586E+02 0.434E+02 0.549E+02 -.561E+01 -.457E+01 -.493E+01 -.277E-02 -.159E-02 -.200E-02 + 0.526E+02 -.561E+02 0.159E+02 -.589E+02 0.629E+02 -.180E+02 0.564E+01 -.631E+01 0.171E+01 0.801E-03 -.150E-02 -.564E-03 + -.241E+02 -.476E+02 -.599E+02 0.271E+02 0.533E+02 0.670E+02 -.272E+01 -.519E+01 -.660E+01 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0.432202 -0.334518 + 1.00015 0.48998 1.03199 0.220948 0.481395 0.546941 + 0.18304 0.43433 4.24171 -0.414748 0.606765 -0.897758 + 3.61883 2.20281 1.78099 -0.431006 -0.370493 -0.008052 + 2.82919 3.50638 1.68754 -1.184042 0.420813 -0.423977 + ----------------------------------------------------------------------------------- + total drift: -0.028638 -0.019001 0.002842 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.38857010 eV + + energy without entropy= -41.38857010 energy(sigma->0) = -41.38857010 + + d Force = 0.3892628E-01[ 0.226E-01, 0.553E-01] d Energy = 0.3720049E-01 0.173E-02 + d Force =-0.3063542E+01[-0.291E+01,-0.322E+01] d Ewald =-0.2968274E+01-0.953E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0041: real time 0.0046 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 3.34846 1.62492 -0.66662 + 1.62492 2.85719 -2.62601 + -0.66662 -2.62601 2.86775 + FORCES: max atom, RMS 1.690184 1.111885 + FORCE total and by dimension 3.335656 1.443808 + Stress total and by dimension 6.896455 3.348457 + RANDOM_SEED = 353228252 720 0 + IONSTEP: cpu time 0.0005: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.388570 see above + kinetic energy EKIN = 0.555331 + kin. lattice EKIN_LAT= 0.082202 (temperature 411.01 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.751036 eV + + maximum distance moved by ions : 0.12E-01 + + Prediction of Wavefunctions ALPHA= 1.534 BETA=-0.550 + WAVPRE: cpu time 0.0050: real time 0.0073 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 372.62 KBytes + max/ min on nodes : 32.69 14.02 + + ORTHCH: cpu time 0.0007: real time 0.0007 + LOOP+: cpu time 0.1039: real time 0.1107 + + +--------------------------------------- Iteration 10( 1) --------------------------------------- + + + POTLOK: cpu time 0.0020: real time 0.0023 + SETDIJ: cpu time 0.0011: real time 0.0011 + EDDAV: cpu time 0.0123: real time 0.0125 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0011: real time 0.0011 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.0174: real time 0.0180 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.4314217E-01 (-0.1358301E-01) + number of electron 24.0000076 magnetization + augmentation part 2.1154641 magnetization + + Broyden mixing: + rms(total) = 0.22481E-01 rms(broyden)= 0.22416E-01 + rms(prec ) = 0.38572E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.53113485 + Ewald energy TEWEN = -643.41833796 + -Hartree energ DENC = -644.31557077 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.45905605 + PAW double counting = 1745.90287713 -1752.28397887 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -244.96829919 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.43173466 eV + + energy without entropy = -41.43173466 energy(sigma->0) = -41.43173466 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 2) --------------------------------------- + + + POTLOK: cpu time 0.0025: real time 0.0026 + SETDIJ: cpu time 0.0010: real time 0.0010 + EDDAV: cpu time 0.0120: real time 0.0121 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0011: real time 0.0011 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.0175: real time 0.0178 + + eigenvalue-minimisations : 44 + total energy-change (2. order) :-0.1295424E-02 (-0.2144118E-02) + number of electron 24.0000075 magnetization + augmentation part 2.1179595 magnetization + + Broyden mixing: + rms(total) = 0.11314E-01 rms(broyden)= 0.11287E-01 + rms(prec ) = 0.17439E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0415 + 1.0415 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.53113485 + Ewald energy TEWEN = -643.41833796 + -Hartree energ DENC = -643.70773205 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.42303803 + PAW double counting = 1742.10469298 -1748.47502373 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.55218630 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.43303008 eV + + energy without entropy = -41.43303008 energy(sigma->0) = -41.43303008 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 3) --------------------------------------- + + + POTLOK: cpu time 0.0027: real time 0.0030 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0142: real time 0.0143 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0008: real time 0.0008 + MIXING: cpu time 0.0006: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.0197: real time 0.0201 + + eigenvalue-minimisations : 56 + total energy-change (2. order) : 0.6831842E-04 (-0.3303391E-04) + number of electron 24.0000075 magnetization + augmentation part 2.1186330 magnetization + + Broyden mixing: + rms(total) = 0.62076E-02 rms(broyden)= 0.62051E-02 + rms(prec ) = 0.91582E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4690 + 1.1866 1.7513 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.53113485 + Ewald energy TEWEN = -643.41833796 + -Hartree energ DENC = -643.58393612 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.41547922 + PAW double counting = 1739.98060063 -1746.34799528 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.67129120 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.43296176 eV + + energy without entropy = -41.43296176 energy(sigma->0) = -41.43296176 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 4) --------------------------------------- + + + POTLOK: cpu time 0.0024: real time 0.0026 + SETDIJ: cpu time 0.0012: real time 0.0012 + EDDAV: cpu time 0.0078: real time 0.0078 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0114: real time 0.0117 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.1393573E-04 (-0.6672730E-05) + number of electron 24.0000075 magnetization + augmentation part 2.1186330 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 22.53113485 + Ewald energy TEWEN = -643.41833796 + -Hartree energ DENC = -643.60042071 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 103.41626072 + PAW double counting = 1738.25770139 -1744.62439355 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -245.65627667 + atomic energy EATOM = 1371.66138410 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -41.43294783 eV + + energy without entropy = -41.43294783 energy(sigma->0) = -41.43294783 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7215 0.5201 + (the norm of the test charge is 1.0000) + 1 -77.2887 2 -76.5572 3 -76.8309 4 -41.7151 5 -41.6975 + 6 -41.2095 7 -41.1201 8 -41.2887 9 -41.1169 + + + + E-fermi : -1.8097 XC(G=0): -6.8546 alpha+bet : -4.3574 + + Fermi energy: -1.8097317795 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -22.5589 2.00000 + 2 -21.7228 2.00000 + 3 -21.5181 2.00000 + 4 -9.7106 2.00000 + 5 -9.6550 2.00000 + 6 -9.4477 2.00000 + 7 -6.5295 2.00000 + 8 -5.7956 2.00000 + 9 -5.4603 2.00000 + 10 -4.4066 2.00000 + 11 -3.9314 2.00000 + 12 -2.0916 2.00000 + 13 0.4231 0.00000 + 14 5.6965 0.00000 + 15 6.1700 0.00000 + 16 6.6714 0.00000 + 17 7.2955 0.00000 + 18 8.2688 0.00000 + 19 8.8307 0.00000 + 20 9.6874 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 13.284 -16.250 -0.122 -0.031 -0.002 0.154 0.039 0.003 +-16.250 19.904 0.156 0.039 0.003 -0.197 -0.049 -0.003 + -0.122 0.156 -9.811 -0.033 0.032 12.043 0.045 -0.043 + -0.031 0.039 -0.033 -9.727 -0.097 0.045 11.932 0.130 + -0.002 0.003 0.032 -0.097 -9.835 -0.043 0.130 12.076 + 0.154 -0.197 12.043 0.045 -0.043 -14.686 -0.061 0.058 + 0.039 -0.049 0.045 11.932 0.130 -0.061 -14.536 -0.176 + 0.003 -0.003 -0.043 0.130 12.076 0.058 -0.176 -14.730 + total augmentation occupancy for first ion, spin component: 1 + 3.049 0.601 0.437 0.122 -0.004 0.182 0.051 -0.001 + 0.601 0.171 0.412 0.107 0.003 0.086 0.025 -0.001 + 0.437 0.412 2.459 0.030 -0.022 0.390 0.043 -0.040 + 0.122 0.107 0.030 2.321 0.091 0.043 0.272 0.126 + -0.004 0.003 -0.022 0.091 2.446 -0.040 0.126 0.416 + 0.182 0.086 0.390 0.043 -0.040 0.068 0.010 -0.010 + 0.051 0.025 0.043 0.272 0.126 0.010 0.039 0.033 + -0.001 -0.001 -0.040 0.126 0.416 -0.010 0.033 0.078 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0006: real time 0.0007 + FORLOC: cpu time 0.0001: real time 0.0001 + FORNL : cpu time 0.0022: real time 0.0022 + STRESS: cpu time 0.0078: real time 0.0079 + FORCOR: cpu time 0.0017: real time 0.0018 + FORHAR: cpu time 0.0005: real time 0.0005 + MIXING: cpu time 0.0003: real time 0.0003 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 22.53113 22.53113 22.53113 + Ewald -205.20012 -171.88377 -266.33532 35.39131 -62.97197 23.22052 + Hartree 215.91374 220.55417 207.06896 59.39811 -66.15351 -51.28293 + E(xc) -109.67550 -109.46852 -109.94894 -0.05751 -0.02071 0.32279 + Local -303.02029 -326.52606 -252.35757 -112.34725 140.02148 65.90569 + n-local -94.35573 -95.48887 -94.45167 -0.94946 0.30280 1.02039 + augment 20.85035 19.86915 22.14685 1.29749 -0.87892 -2.66450 + Kinetic 455.52791 443.25730 474.06563 19.24617 -12.59853 -37.54349 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 2.57149 2.84453 2.71908 1.97886 -2.29936 -1.02153 + in kB 45.99401 50.87766 48.63375 35.39418 -41.12662 -18.27115 + external pressure = 48.50 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 7.03 kB + total pressure = 55.53 kB + Total+kin. 55.146 53.439 58.003 32.563 -40.156 -24.975 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 89.58 + direct lattice vectors reciprocal lattice vectors + 4.466773224 0.021306609 0.011914060 0.223875256 -0.000000000 -0.000000000 + 0.000000000 4.478844811 0.020628102 -0.001065012 0.223271857 -0.000000000 + 0.000000000 0.000000000 4.477488405 -0.000590799 -0.001028629 0.223339495 + + length of vectors + 4.466839929 4.478892314 4.477488405 0.223875256 0.223274397 0.223342645 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.910E+01 0.548E+02 0.209E+02 0.825E+01 -.104E+03 -.334E+02 0.959E+00 0.490E+02 0.119E+02 0.327E-03 0.207E-02 -.154E-02 + -.964E+01 0.568E+02 0.513E+01 0.186E+02 -.105E+03 -.918E+01 -.885E+01 0.471E+02 0.401E+01 -.110E-01 0.121E-02 -.834E-02 + -.374E+02 -.258E+02 -.203E+02 0.762E+02 0.516E+02 0.346E+02 -.387E+02 -.256E+02 -.138E+02 0.109E-01 -.410E-02 0.399E-02 + -.545E+02 -.380E+02 -.485E+02 0.614E+02 0.429E+02 0.538E+02 -.593E+01 -.458E+01 -.478E+01 -.216E-02 -.183E-02 -.207E-02 + 0.540E+02 -.575E+02 0.138E+02 -.610E+02 0.650E+02 -.157E+02 0.591E+01 -.662E+01 0.151E+01 0.193E-02 -.269E-02 0.577E-03 + -.230E+02 -.490E+02 -.596E+02 0.259E+02 0.550E+02 0.669E+02 -.262E+01 -.538E+01 -.662E+01 0.402E-04 -.167E-02 -.375E-03 + 0.497E+02 -.407E+02 0.497E+02 -.545E+02 0.457E+02 -.561E+02 0.476E+01 -.473E+01 0.583E+01 0.200E-02 -.306E-02 0.108E-02 + -.621E+00 0.776E+02 0.181E+02 -.150E+00 -.865E+02 -.195E+02 0.391E+00 0.854E+01 0.137E+01 0.327E-03 0.136E-02 0.774E-03 + 0.672E+02 -.324E+02 0.194E+02 -.746E+02 0.358E+02 -.214E+02 0.745E+01 -.343E+01 0.199E+01 -.219E-03 0.175E-03 0.875E-03 + ----------------------------------------------------------------------------------------------- + 0.366E+02 -.542E+02 -.142E+01 0.426E-13 -.711E-14 0.213E-13 -.366E+02 0.542E+02 0.143E+01 0.224E-02 -.853E-02 -.503E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 1.97934 1.47149 3.27275 0.108618 -0.593920 -0.554364 + 0.72477 4.37903 0.35400 0.067175 -1.270167 -0.038742 + 3.65621 3.15434 1.95479 0.106471 0.161702 0.524009 + 2.60914 1.97047 3.78715 0.926262 0.296926 0.448728 + 1.36280 2.17848 3.11482 -1.091243 0.870675 -0.426902 + 0.99215 0.49627 1.02408 0.276135 0.603458 0.675471 + 0.21705 0.43344 4.20586 -0.086827 0.296285 -0.589797 + 3.58860 2.21015 1.79149 -0.379554 -0.332325 0.007319 + 2.78905 3.51758 1.72135 0.045743 -0.052183 -0.039605 + ----------------------------------------------------------------------------------- + total drift: -0.027219 -0.019547 0.006117 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -41.43294783 eV + + energy without entropy= -41.43294783 energy(sigma->0) = -41.43294783 + + d Force = 0.4540575E-01[ 0.226E-01, 0.682E-01] d Energy = 0.4437773E-01 0.103E-02 + d Force = 0.1060285E+01[ 0.121E+01, 0.907E+00] d Ewald = 0.1156326E+01-0.960E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0049: real time 0.0053 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 2.57149 1.97886 -1.02153 + 1.97886 2.84453 -2.29936 + -1.02153 -2.29936 2.71908 + FORCES: max atom, RMS 1.459839 0.911816 + FORCE total and by dimension 2.735448 1.270167 + Stress total and by dimension 6.526121 2.844533 + RANDOM_SEED = 353228252 792 0 + IONSTEP: cpu time 0.0006: real time 0.0011 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -41.432948 see above + kinetic energy EKIN = 0.589459 + kin. lattice EKIN_LAT= 0.084191 (temperature 434.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -40.759298 eV + + maximum distance moved by ions : 0.12E-01 + + + mean value of Nose-termostat : 1.000 mean value of : 331.603 + mean temperature /<1/S> : 331.603 + + Prediction of Wavefunctions ALPHA= 1.654 BETA=-0.703 + WAVPRE: cpu time 0.0073: real time 0.0104 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0001: real time 0.0001 + + real space projection operators: + total allocation : 372.69 KBytes + max/ min on nodes : 32.56 13.94 + + ORTHCH: cpu time 0.0015: real time 0.0015 + POTLOK: cpu time 0.0029: real time 0.0029 + EDDIAG: cpu time 0.0060: real time 0.0063 + LOOP+: cpu time 0.1052: real time 0.1130 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 30259. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 38. kBytes + fftplans : 86. kBytes + grid : 122. kBytes + one-center: 1. kBytes + wavefun : 12. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 4.574 + User time (sec): 4.161 + System time (sec): 0.412 + Elapsed time (sec): 9.180 + + Maximum memory used (kb): 199808. + Average memory used (kb): N/A + + Minor page faults: 10844 + Major page faults: 622 + Voluntary context switches: 12042 diff --git a/unit_tests/VASP/SPC/OUTCAR b/unit_tests/VASP/SPC/OUTCAR new file mode 100644 index 00000000..f00497df --- /dev/null +++ b/unit_tests/VASP/SPC/OUTCAR @@ -0,0 +1,2003 @@ + vasp.6.3.2 27Jun22 (build Nov 23 2022 11:37:08) complex + + executed on LinuxIFC date 2026.06.12 10:51:01 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORE= 8 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ENCUT = 400 + ISTART = 0 + ICHARG = 2 + PREC = Med + NSW = 0 + ISIF = 2 + IBRION = -1 + NELMIN = 4 + NELM = 400 + LREAL = Auto + ISMEAR = 0 + NPAR = 4 + LWAVE = .FALSE. + LCHARG = .FALSE. + LAECHG = .FALSE. + SIGMA = 0.05 + METAGGA = R2SCAN + LASPH = .TRUE. + LORBIT = 11 + LVHAR = .TRUE. + NEDOS = 1500 + + POTCAR: PAW_PBE Li 17Jan2003 + POTCAR: PAW_PBE P 06Sep2000 + POTCAR: PAW_PBE S 06Sep2000 + POTCAR: PAW_PBE Cl 06Sep2000 + POTCAR: PAW_PBE Li 17Jan2003 + VRHFIN =Li: s1p0 + LEXCH = PE + EATOM = 5.3001 eV, 0.3895 Ry + + TITEL = PAW_PBE Li 17Jan2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 7.010; ZVAL = 1.000 mass and valenz + RCORE = 2.050 outmost cutoff radius + RWIGS = 2.600; RWIGS = 1.376 wigner-seitz radius (au A) + ENMAX = 140.000; ENMIN = 100.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 331.638 + DEXC = 0.000 + RMAX = 2.098 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.094 radius for radial grids + RDEPT = 1.810 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -51.8549 2.0000 + 2 0 0.50 -2.8742 1.0000 + 2 1 0.50 -1.3606 0.0000 + 3 2 1.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -2.8742052 23 2.050 + 0 27.2116520 23 2.050 + 1 -1.3605826 23 2.050 + 2 -1.3605826 23 2.050 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE P 06Sep2000 + VRHFIN =P : s2p3 + LEXCH = PE + EATOM = 176.0430 eV, 12.9388 Ry + + TITEL = PAW_PBE P 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 30.974; ZVAL = 5.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.330; RWIGS = 1.233 wigner-seitz radius (au A) + ENMAX = 255.040; ENMIN = 191.280 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 342.924 + DEXC = 0.000 + RMAX = 1.935 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.931 radius for radial grids + RDEPT = 1.794 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2084.0982 2.0000 + 2 0 0.50 -173.9859 2.0000 + 2 1 1.50 -124.4865 6.0000 + 3 0 0.50 -13.9692 2.0000 + 3 1 0.50 -5.5067 3.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.9691527 23 1.900 + 0 -11.7794650 23 1.900 + 1 -5.5066937 23 1.900 + 1 -0.2556953 23 1.900 + 2 -5.4423304 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE S 06Sep2000 + VRHFIN =S : s2p4 + LEXCH = PE + EATOM = 276.8230 eV, 20.3459 Ry + + TITEL = PAW_PBE S 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 32.066; ZVAL = 6.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 258.689; ENMIN = 194.016 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 335.092 + DEXC = 0.000 + RMAX = 1.942 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.954 radius for radial grids + RDEPT = 1.744 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2405.8406 2.0000 + 2 0 0.50 -211.7007 2.0000 + 2 1 1.50 -156.4958 6.0000 + 3 0 0.50 -17.2562 2.0000 + 3 1 0.50 -7.0085 4.0000 + 3 2 1.50 -6.8029 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -17.2561641 23 1.900 + 0 -15.8743224 23 1.900 + 1 -7.0085400 23 1.900 + 1 -2.7779785 23 1.900 + 2 -6.8029130 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE Cl 06Sep2000 + VRHFIN =Cl: s2p5 + LEXCH = PE + EATOM = 409.7259 eV, 30.1140 Ry + + TITEL = PAW_PBE Cl 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 35.453; ZVAL = 7.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) + ENMAX = 262.472; ENMIN = 196.854 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 356.192 + DEXC = 0.000 + RMAX = 1.945 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.020 radius for radial grids + RDEPT = 1.678 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2751.1850 2.0000 + 2 0 0.50 -252.6861 2.0000 + 2 1 1.50 -191.6157 6.0000 + 3 0 0.50 -20.6916 2.0000 + 3 1 0.50 -8.5949 5.0000 + 3 2 1.50 -8.1635 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -20.6915656 23 1.900 + 0 -22.0521482 23 1.900 + 1 -8.5948577 23 1.900 + 1 -5.3847331 23 1.900 + 2 -8.1634956 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.33 + optimisation between [QCUT,QGAM] = [ 10.08, 20.35] = [ 28.46,115.93] Ry + Optimized for a Real-space Cutoff 1.12 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 10.082 33.825 0.68E-03 0.71E-03 0.91E-07 + 0 7 10.082 8.944 0.51E-03 0.55E-03 0.65E-07 + 1 6 10.082 4.214 0.30E-03 0.90E-03 0.46E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 10.119 160.924 0.63E-03 0.10E-02 0.10E-06 + 0 6 10.119 130.086 0.62E-03 0.10E-02 0.10E-06 + 1 6 10.119 74.434 0.14E-02 0.21E-02 0.74E-07 + 1 6 10.119 49.120 0.14E-02 0.21E-02 0.72E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 10.119 187.594 0.81E-03 0.10E-02 0.11E-06 + 0 6 10.119 164.243 0.80E-03 0.10E-02 0.11E-06 + 1 6 10.119 67.533 0.14E-02 0.23E-02 0.74E-07 + 1 6 10.119 50.729 0.14E-02 0.23E-02 0.72E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry + Optimized for a Real-space Cutoff 1.06 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 6 10.119 168.010 0.79E-03 0.90E-03 0.10E-06 + 0 6 10.119 164.674 0.76E-03 0.88E-03 0.98E-07 + 1 6 10.119 69.222 0.14E-02 0.23E-02 0.75E-07 + 1 6 10.119 56.786 0.14E-02 0.23E-02 0.74E-07 + PAW_PBE Li 17Jan2003 : + energy of atom 1 EATOM= -5.3001 + kinetic energy error for atom= 0.0000 (will be added to EATOM!!) + PAW_PBE P 06Sep2000 : + energy of atom 2 EATOM= -176.0430 + kinetic energy error for atom= 0.0023 (will be added to EATOM!!) + PAW_PBE S 06Sep2000 : + energy of atom 3 EATOM= -276.8230 + kinetic energy error for atom= 0.0046 (will be added to EATOM!!) + PAW_PBE Cl 06Sep2000 : + energy of atom 4 EATOM= -409.7259 + kinetic energy error for atom= 0.0089 (will be added to EATOM!!) + + + POSCAR: Li24 P4 S20 Cl4 + positions in direct lattice + velocities in cartesian coordinates + + METAGGA = R2SCA LMAXTAU = 6 LMIXTAU = F + + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 4.2, (08/11/21) + + CHAIN: initializing optimizer + + OPT: Using VASP Dynamics algorithm + CHAIN: Read ICHAIN 0 + + POSCAR: Li24 P4 S20 Cl4 + positions in direct lattice + velocities in cartesian coordinates + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.250 0.250 0.023- 33 2.33 31 2.42 29 2.42 5 3.30 4 3.30 6 3.30 3 3.30 + 2 0.250 0.250 0.477- 33 2.33 42 2.42 40 2.42 6 3.30 3 3.30 4 3.30 5 3.30 + 3 0.250 0.477 0.250- 33 2.33 47 2.42 36 2.42 6 3.30 2 3.30 1 3.30 5 3.30 + 4 0.250 0.023 0.250- 33 2.33 45 2.42 34 2.42 5 3.30 1 3.30 6 3.30 2 3.30 + 5 0.023 0.250 0.250- 33 2.33 30 2.42 41 2.42 4 3.30 1 3.30 2 3.30 3 3.30 + 6 0.477 0.250 0.250- 33 2.33 32 2.42 39 2.42 3 3.30 2 3.30 4 3.30 1 3.30 + 7 0.250 0.750 0.523- 38 2.33 36 2.42 34 2.42 11 3.30 10 3.30 12 3.30 9 3.30 + 8 0.250 0.750 0.977- 38 2.33 47 2.42 45 2.42 12 3.30 9 3.30 10 3.30 11 3.30 + 9 0.250 0.977 0.750- 38 2.33 42 2.42 31 2.42 12 3.30 8 3.30 7 3.30 11 3.30 + 10 0.250 0.523 0.750- 38 2.33 40 2.42 29 2.42 11 3.30 7 3.30 12 3.30 8 3.30 + 11 0.023 0.750 0.750- 38 2.33 35 2.42 46 2.42 10 3.30 7 3.30 8 3.30 9 3.30 + 12 0.477 0.750 0.750- 38 2.33 37 2.42 44 2.42 9 3.30 8 3.30 10 3.30 7 3.30 + 13 0.750 0.250 0.523- 43 2.33 41 2.42 39 2.42 17 3.30 16 3.30 18 3.30 15 3.30 + 14 0.750 0.250 0.977- 43 2.33 32 2.42 30 2.42 18 3.30 15 3.30 16 3.30 17 3.30 + 15 0.750 0.477 0.750- 43 2.33 37 2.42 46 2.42 18 3.30 14 3.30 13 3.30 17 3.30 + 16 0.750 0.023 0.750- 43 2.33 35 2.42 44 2.42 17 3.30 13 3.30 18 3.30 14 3.30 + 17 0.523 0.250 0.750- 43 2.33 40 2.42 31 2.42 16 3.30 13 3.30 14 3.30 15 3.30 + 18 0.977 0.250 0.750- 43 2.33 42 2.42 29 2.42 15 3.30 14 3.30 16 3.30 13 3.30 + 19 0.750 0.750 0.023- 48 2.33 46 2.42 44 2.42 23 3.30 22 3.30 24 3.30 21 3.30 + 20 0.750 0.750 0.477- 48 2.33 37 2.42 35 2.42 24 3.30 21 3.30 22 3.30 23 3.30 + 21 0.750 0.977 0.250- 48 2.33 32 2.42 41 2.42 24 3.30 20 3.30 19 3.30 23 3.30 + 22 0.750 0.523 0.250- 48 2.33 30 2.42 39 2.42 23 3.30 19 3.30 24 3.30 20 3.30 + 23 0.523 0.750 0.250- 48 2.33 45 2.42 36 2.42 22 3.30 19 3.30 20 3.30 21 3.30 + 24 0.977 0.750 0.250- 48 2.33 47 2.42 34 2.42 21 3.30 20 3.30 22 3.30 19 3.30 + 25 0.500 0.000 0.000- 31 2.05 44 2.05 45 2.05 32 2.05 + 26 0.500 0.500 0.500- 36 2.05 39 2.05 40 2.05 37 2.05 + 27 0.000 0.000 0.500- 34 2.05 35 2.05 41 2.05 42 2.05 + 28 0.000 0.500 0.000- 29 2.05 30 2.05 46 2.05 47 2.05 + 29 0.115 0.385 0.885- 28 2.05 1 2.42 18 2.42 10 2.42 + 30 0.885 0.385 0.115- 28 2.05 22 2.42 5 2.42 14 2.42 + 31 0.385 0.115 0.885- 25 2.05 1 2.42 17 2.42 9 2.42 + 32 0.615 0.115 0.115- 25 2.05 14 2.42 21 2.42 6 2.42 + 33 0.250 0.250 0.250- 1 2.33 2 2.33 3 2.33 4 2.33 5 2.33 6 2.33 + 34 0.115 0.885 0.385- 27 2.05 7 2.42 24 2.42 4 2.42 + 35 0.885 0.885 0.615- 27 2.05 16 2.42 11 2.42 20 2.42 + 36 0.385 0.615 0.385- 26 2.05 7 2.42 23 2.42 3 2.42 + 37 0.615 0.615 0.615- 26 2.05 15 2.42 20 2.42 12 2.42 + 38 0.250 0.750 0.750- 7 2.33 8 2.33 9 2.33 10 2.33 11 2.33 12 2.33 + 39 0.615 0.385 0.385- 26 2.05 13 2.42 22 2.42 6 2.42 + 40 0.385 0.385 0.615- 26 2.05 17 2.42 10 2.42 2 2.42 + 41 0.885 0.115 0.385- 27 2.05 13 2.42 21 2.42 5 2.42 + 42 0.115 0.115 0.615- 27 2.05 9 2.42 18 2.42 2 2.42 + 43 0.750 0.250 0.750- 13 2.33 14 2.33 15 2.33 16 2.33 17 2.33 18 2.33 + 44 0.615 0.885 0.885- 25 2.05 19 2.42 12 2.42 16 2.42 + 45 0.385 0.885 0.115- 25 2.05 23 2.42 4 2.42 8 2.42 + 46 0.885 0.615 0.885- 28 2.05 19 2.42 11 2.42 15 2.42 + 47 0.115 0.615 0.115- 28 2.05 8 2.42 24 2.42 3 2.42 + 48 0.750 0.750 0.250- 19 2.33 20 2.33 21 2.33 22 2.33 23 2.33 24 2.33 + 49 0.000 0.000 0.000- + 50 0.000 0.500 0.500- + 51 0.500 0.000 0.500- + 52 0.500 0.500 0.000- + + LATTYP: Found a simple cubic cell. + ALAT = 10.2849592969 + + Lattice vectors: + + A1 = ( 10.2849592969, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 10.2849592969, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 10.2849592969) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a face centered cubic cell. + ALAT = 10.2849592969 + + Lattice vectors: + + A1 = ( 5.1424796485, -5.1424796485, 0.0000000000) + A2 = ( 5.1424796485, 0.0000000000, 5.1424796485) + A3 = ( 0.0000000000, -5.1424796485, 5.1424796485) + + 4 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 24 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry T_d . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a face centered cubic cell. + ALAT = 10.2849592969 + + Lattice vectors: + + A1 = ( 5.1424796485, -5.1424796485, 0.0000000000) + A2 = ( 5.1424796485, 0.0000000000, 5.1424796485) + A3 = ( 0.0000000000, -5.1424796485, 5.1424796485) + + 4 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 24 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry T_d . + + + Subroutine INISYM returns: Found 24 space group operations + (whereof 24 operations are pure point group operations), + and found 4 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 271.9867 + + direct lattice vectors reciprocal lattice vectors + 5.142479648 -5.142479648 0.000000000 0.097229359 -0.097229359 -0.097229359 + 5.142479648 0.000000000 5.142479648 0.097229359 0.097229359 0.097229359 + 0.000000000 -5.142479648 5.142479648 -0.097229359 -0.097229359 0.097229359 + + length of vectors + 7.272564463 7.272564463 7.272564463 0.168406190 0.168406190 0.168406190 + + position of ions in fractional coordinates (direct lattice) + 0.976764852 0.523235148 0.523235148 + 0.523235148 0.976764852 0.976764852 + 0.523235148 0.976764852 0.523235148 + 0.976764852 0.523235148 0.976764852 + 0.523235148 0.523235148 0.976764852 + 0.976764852 0.976764852 0.523235148 + 0.500000000 0.500000000 0.500000000 + 0.845957003 0.384680999 0.384680999 + 0.384680999 0.384680999 0.845957003 + 0.384680999 0.384680999 0.384680999 + 0.384680999 0.845957003 0.384680999 + 0.750000000 0.750000000 0.750000000 + 0.000000000 0.000000000 0.000000000 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 25 + 8 29 + 9 45 + 10 31 + 11 47 + 12 33 + 13 49 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: Monkhorst-Pack + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.048614680 -0.000000000 0.000000000 0.500000000 -0.000000000 0.000000000 + 0.000000000 0.048614680 0.000000000 0.000000000 0.500000000 0.000000000 + -0.000000000 -0.000000000 0.048614680 -0.000000000 -0.000000000 0.500000000 + + Length of vectors + 0.048614680 0.048614680 0.048614680 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 8.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.024307 0.024307 0.024307 8.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 124 + number of dos NEDOS = 1500 number of ions NIONS = 52 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 125000 + max r-space proj IRMAX = 730 max aug-charges IRDMAX= 1163 + dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 + dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64 + support grid NGXF= 64 NGYF= 64 NGZF= 64 + ions per type = 24 4 20 4 + NGX,Y,Z is equivalent to a cutoff of 8.08, 8.08, 8.08 a.u. + NGXF,Y,Z is equivalent to a cutoff of 10.34, 10.34, 10.34 a.u. + + SYSTEM = unknown system + POSCAR = Li24 P4 S20 Cl4 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = med normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.77 16.77 16.77*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 356.2 eV augmentation charge cutoff + NELM = 400; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00200 -0.00200 -0.00200 -0.00200 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.242E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 7.01 30.97 32.07 35.45 + Ionic Valenz + ZVAL = 1.00 5.00 6.00 7.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 192.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.20E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.92 141.19 + Fermi-wavevector in a.u.,A,eV,Ry = 0.918275 1.735288 11.472822 0.843229 + Thomas-Fermi vector in A = 2.043338 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = T write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 28 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 1087.95 + direct lattice vectors reciprocal lattice vectors + 10.284959297 0.000000000 0.000000000 0.097229359 -0.000000000 0.000000000 + 0.000000000 10.284959297 0.000000000 0.000000000 0.097229359 0.000000000 + 0.000000000 0.000000000 10.284959297 -0.000000000 -0.000000000 0.097229359 + + length of vectors + 10.284959297 10.284959297 10.284959297 0.097229359 0.097229359 0.097229359 + + + + k-points in units of 2pi/SCALE and weight: Monkhorst-Pack + 0.02430734 0.02430734 0.02430734 1.000 + + k-points in reciprocal lattice and weights: Monkhorst-Pack + 0.25000000 0.25000000 0.25000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.25000000 0.25000000 0.02323515 + 0.25000000 0.25000000 0.47676485 + 0.25000000 0.47676485 0.25000000 + 0.25000000 0.02323515 0.25000000 + 0.02323515 0.25000000 0.25000000 + 0.47676485 0.25000000 0.25000000 + 0.25000000 0.75000000 0.52323515 + 0.25000000 0.75000000 0.97676485 + 0.25000000 0.97676485 0.75000000 + 0.25000000 0.52323515 0.75000000 + 0.02323515 0.75000000 0.75000000 + 0.47676485 0.75000000 0.75000000 + 0.75000000 0.25000000 0.52323515 + 0.75000000 0.25000000 0.97676485 + 0.75000000 0.47676485 0.75000000 + 0.75000000 0.02323515 0.75000000 + 0.52323515 0.25000000 0.75000000 + 0.97676485 0.25000000 0.75000000 + 0.75000000 0.75000000 0.02323515 + 0.75000000 0.75000000 0.47676485 + 0.75000000 0.97676485 0.25000000 + 0.75000000 0.52323515 0.25000000 + 0.52323515 0.75000000 0.25000000 + 0.97676485 0.75000000 0.25000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.11531900 0.38468100 0.88468100 + 0.88468100 0.38468100 0.11531900 + 0.38468100 0.11531900 0.88468100 + 0.61531900 0.11531900 0.11531900 + 0.25000000 0.25000000 0.25000000 + 0.11531900 0.88468100 0.38468100 + 0.88468100 0.88468100 0.61531900 + 0.38468100 0.61531900 0.38468100 + 0.61531900 0.61531900 0.61531900 + 0.25000000 0.75000000 0.75000000 + 0.61531900 0.38468100 0.38468100 + 0.38468100 0.38468100 0.61531900 + 0.88468100 0.11531900 0.38468100 + 0.11531900 0.11531900 0.61531900 + 0.75000000 0.25000000 0.75000000 + 0.61531900 0.88468100 0.88468100 + 0.38468100 0.88468100 0.11531900 + 0.88468100 0.61531900 0.88468100 + 0.11531900 0.61531900 0.11531900 + 0.75000000 0.75000000 0.25000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + + position of ions in cartesian coordinates (Angst): + 2.57123982 2.57123982 0.23897255 + 2.57123982 2.57123982 4.90350709 + 2.57123982 4.90350709 2.57123982 + 2.57123982 0.23897255 2.57123982 + 0.23897255 2.57123982 2.57123982 + 4.90350709 2.57123982 2.57123982 + 2.57123982 7.71371947 5.38145220 + 2.57123982 7.71371947 10.04598674 + 2.57123982 10.04598674 7.71371947 + 2.57123982 5.38145220 7.71371947 + 0.23897255 7.71371947 7.71371947 + 4.90350709 7.71371947 7.71371947 + 7.71371947 2.57123982 5.38145220 + 7.71371947 2.57123982 10.04598674 + 7.71371947 4.90350709 7.71371947 + 7.71371947 0.23897255 7.71371947 + 5.38145220 2.57123982 7.71371947 + 10.04598674 2.57123982 7.71371947 + 7.71371947 7.71371947 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7.71371947 7.71371947 2.57123982 + 0.00000000 0.00000000 0.00000000 + 0.00000000 5.14247965 5.14247965 + 5.14247965 0.00000000 5.14247965 + 5.14247965 5.14247965 0.00000000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 19801 + + maximum and minimum number of plane-waves per node : 2481 2470 + + maximum number of plane-waves: 19801 + maximum index in each direction: + IXMAX= 16 IYMAX= 16 IZMAX= 16 + IXMIN= -17 IYMIN= -17 IZMIN= -17 + + + real space projection operators: + total allocation : 1565.50 KBytes + max/ min on nodes : 224.00 185.62 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 34940. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 872. kBytes + fftplans : 862. kBytes + grid : 1936. kBytes + one-center: 21. kBytes + wavefun : 1249. kBytes + + INWAV: cpu time 0.0000: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 33 NGY = 33 NGZ = 33 + (NGX = 64 NGY = 64 NGZ = 64) + gives a total of 35937 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 192.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 176 + Maximum index for augmentation-charges 109 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.172 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0030: real time 0.0031 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0137: real time 0.0358 + SETDIJ: cpu time 0.2904: real time 0.2916 + EDDAV: cpu time 0.2981: real time 0.3240 + DOS: cpu time 0.0010: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 0.6033: real time 0.6527 + + eigenvalue-minimisations : 248 + total energy-change (2. order) : 0.8000380E+03 (-0.6620607E+04) + number of electron 192.0000000 magnetization + augmentation part 192.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1909.36582773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 398.99671366 + PAW double counting = 6236.71153696 -6210.35863817 + entropy T*S EENTRO = -0.00183101 + eigenvalues EBANDS = 154.84321372 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 800.03803017 eV + + energy without entropy = 800.03986118 energy(sigma->0) = 800.03894568 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.3814: real time 0.3844 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.3822: real time 0.3852 + + eigenvalue-minimisations : 324 + total energy-change (2. order) :-0.1067277E+04 (-0.1024887E+04) + number of electron 192.0000000 magnetization + augmentation part 192.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1909.36582773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 398.99671366 + PAW double counting = 6236.71153696 -6210.35863817 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -912.43526499 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -267.23861753 eV + + energy without entropy = -267.23861753 energy(sigma->0) = -267.23861753 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.4070: real time 0.4096 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 0.4080: real time 0.4106 + + eigenvalue-minimisations : 296 + total energy-change (2. order) :-0.1147267E+03 (-0.1139558E+03) + number of electron 192.0000000 magnetization + augmentation part 192.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1909.36582773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 398.99671366 + PAW double counting = 6236.71153696 -6210.35863817 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -1027.16199689 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -381.96534943 eV + + energy without entropy = -381.96534943 energy(sigma->0) = -381.96534943 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.3585: real time 0.3608 + DOS: cpu time 0.0035: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 0.3620: real time 0.3643 + + eigenvalue-minimisations : 304 + total energy-change (2. order) :-0.3027836E+01 (-0.3013419E+01) + number of electron 192.0000000 magnetization + augmentation part 192.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1909.36582773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 398.99671366 + PAW double counting = 6236.71153696 -6210.35863817 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -1030.18983337 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -384.99318591 eV + + energy without entropy = -384.99318591 energy(sigma->0) = -384.99318591 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.4014: real time 0.4034 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.0928: real time 0.0942 + MIXING: cpu time 0.0005: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.4957: real time 0.4994 + + eigenvalue-minimisations : 312 + total energy-change (2. order) :-0.9780728E-01 (-0.9766638E-01) + number of electron 192.0001019 magnetization + augmentation part -22.6255060 magnetization + + Broyden mixing: + rms(total) = 0.32976E+01 rms(broyden)= 0.32975E+01 + rms(prec ) = 0.36310E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1909.36582773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 398.99671366 + PAW double counting = 6236.71153696 -6210.35863817 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -1030.28764065 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -385.09099319 eV + + energy without entropy = -385.09099319 energy(sigma->0) = -385.09099319 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0090: real time 0.0097 + SETDIJ: cpu time 0.3332: real time 0.3340 + EDDAV: cpu time 0.3215: real time 0.3232 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0799: real time 0.0802 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.7447: real time 0.7482 + + eigenvalue-minimisations : 304 + total energy-change (2. order) : 0.4441608E+02 (-0.1910732E+01) + number of electron 192.0000962 magnetization + augmentation part -21.9450556 magnetization + + Broyden mixing: + rms(total) = 0.28577E+01 rms(broyden)= 0.28577E+01 + rms(prec ) = 0.29454E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8590 + 1.8590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -1986.67304366 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 410.21062010 + PAW double counting = 9802.12263258 -9778.89613478 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -916.65184881 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -340.67491183 eV + + energy without entropy = -340.67491183 energy(sigma->0) = -340.67491183 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0097: real time 0.0100 + SETDIJ: cpu time 0.2908: real time 0.2916 + EDDAV: cpu time 0.3145: real time 0.3163 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0797: real time 0.0800 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.6957: real time 0.6989 + + eigenvalue-minimisations : 304 + total energy-change (2. order) :-0.7930661E-01 (-0.8720384E+00) + number of electron 192.0000945 magnetization + augmentation part -21.5818716 magnetization + + Broyden mixing: + rms(total) = 0.10161E+01 rms(broyden)= 0.10161E+01 + rms(prec ) = 0.10493E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5725 + 1.5725 1.5725 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2047.49784160 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 417.92721619 + PAW double counting = 17093.92328649 -17072.46724152 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -861.85250073 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -340.75421843 eV + + energy without entropy = -340.75421843 energy(sigma->0) = -340.75421843 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0092: real time 0.0097 + SETDIJ: cpu time 0.2861: real time 0.2870 + EDDAV: cpu time 0.3146: real time 0.3163 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0791: real time 0.0793 + MIXING: cpu time 0.0005: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.6902: real time 0.6938 + + eigenvalue-minimisations : 296 + total energy-change (2. order) :-0.2094725E+00 (-0.1235890E+00) + number of electron 192.0000949 magnetization + augmentation part -21.6343108 magnetization + + Broyden mixing: + rms(total) = 0.50081E+00 rms(broyden)= 0.50081E+00 + rms(prec ) = 0.52414E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5597 + 1.9136 1.9136 0.8520 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2040.40513372 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 417.51557481 + PAW double counting = 18741.93946657 -18719.92371800 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -869.30274329 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -340.96369089 eV + + energy without entropy = -340.96369089 energy(sigma->0) = -340.96369089 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0116: real time 0.0118 + SETDIJ: cpu time 0.2848: real time 0.2857 + EDDAV: cpu time 0.3268: real time 0.3283 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0816: real time 0.0819 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.7061: real time 0.7091 + + eigenvalue-minimisations : 288 + total energy-change (2. order) :-0.5662474E-01 (-0.1227324E-01) + number of electron 192.0000944 magnetization + augmentation part -21.6396702 magnetization + + Broyden mixing: + rms(total) = 0.15389E+00 rms(broyden)= 0.15389E+00 + rms(prec ) = 0.16690E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4437 + 2.2168 1.4728 1.0427 1.0427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2044.45721569 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 418.78837277 + PAW double counting = 20056.73563517 -20034.71421260 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -866.58575801 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -341.02031563 eV + + energy without entropy = -341.02031563 energy(sigma->0) = -341.02031563 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0095: real time 0.0100 + SETDIJ: cpu time 0.2909: real time 0.2917 + EDDAV: cpu time 0.3075: real time 0.3089 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.0804: real time 0.0807 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.6895: real time 0.6926 + + eigenvalue-minimisations : 304 + total energy-change (2. order) :-0.8567067E-02 (-0.2572491E-02) + number of electron 192.0000942 magnetization + augmentation part -21.6273820 magnetization + + Broyden mixing: + rms(total) = 0.89821E-01 rms(broyden)= 0.89820E-01 + rms(prec ) = 0.94872E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0658 + 4.4267 2.3847 0.9771 1.2702 1.2702 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2047.91269803 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 419.34983743 + PAW double counting = 20473.74651911 -20451.78206733 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -863.64333663 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -341.02888270 eV + + energy without entropy = -341.02888270 energy(sigma->0) = -341.02888270 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0104: real time 0.0106 + SETDIJ: cpu time 0.2853: real time 0.2862 + EDDAV: cpu time 0.3059: real time 0.3086 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.0805: real time 0.0807 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.6835: real time 0.6876 + + eigenvalue-minimisations : 288 + total energy-change (2. order) :-0.5543164E-02 (-0.2039552E-02) + number of electron 192.0000942 magnetization + augmentation part -21.6231748 magnetization + + Broyden mixing: + rms(total) = 0.37742E-01 rms(broyden)= 0.37742E-01 + rms(prec ) = 0.39019E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6799 + 3.3484 2.0117 1.5811 1.1482 1.1482 0.8417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2049.31634469 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 419.76100741 + PAW double counting = 20380.39960334 -20358.37572673 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -862.71582794 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -341.03442586 eV + + energy without entropy = -341.03442586 energy(sigma->0) = -341.03442586 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0091: real time 0.0096 + SETDIJ: cpu time 0.2851: real time 0.2859 + EDDAV: cpu time 0.2940: real time 0.2957 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 0.0787: real time 0.0789 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.6681: real time 0.6714 + + eigenvalue-minimisations : 280 + total energy-change (2. order) :-0.2371405E-03 (-0.2514286E-03) + number of electron 192.0000942 magnetization + augmentation part -21.6232480 magnetization + + Broyden mixing: + rms(total) = 0.22153E-01 rms(broyden)= 0.22153E-01 + rms(prec ) = 0.22424E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8136 + 3.5028 2.8608 1.6433 1.3675 1.3675 0.9256 1.0276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.34528077 + Ewald energy TEWEN = -6012.73334861 + -Hartree energ DENC = -2049.06543671 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 419.66771949 + PAW double counting = 20437.13720140 -20415.12744044 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -862.85956948 + atomic energy EATOM = 8006.60093058 + Solvation Ediel_sol = 0.00000000 + 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0.00000 0.000000 0.000000 0.000000 + 1.18605 3.95643 9.09891 -0.069495 0.069495 0.069495 + 9.09891 3.95643 1.18605 0.069495 0.069495 -0.069495 + 3.95643 1.18605 9.09891 0.069495 -0.069495 0.069495 + 6.32853 1.18605 1.18605 -0.069495 -0.069495 -0.069495 + 2.57124 2.57124 2.57124 0.000000 0.000000 0.000000 + 1.18605 9.09891 3.95643 -0.069495 0.069495 0.069495 + 9.09891 9.09891 6.32853 0.069495 0.069495 -0.069495 + 3.95643 6.32853 3.95643 0.069495 -0.069495 0.069495 + 6.32853 6.32853 6.32853 -0.069495 -0.069495 -0.069495 + 2.57124 7.71372 7.71372 0.000000 0.000000 0.000000 + 6.32853 3.95643 3.95643 -0.069495 0.069495 0.069495 + 3.95643 3.95643 6.32853 0.069495 0.069495 -0.069495 + 9.09891 1.18605 3.95643 0.069495 -0.069495 0.069495 + 1.18605 1.18605 6.32853 -0.069495 -0.069495 -0.069495 + 7.71372 2.57124 7.71372 0.000000 0.000000 0.000000 + 6.32853 9.09891 9.09891 -0.069495 0.069495 0.069495 + 3.95643 9.09891 1.18605 0.069495 0.069495 -0.069495 + 9.09891 6.32853 9.09891 0.069495 -0.069495 0.069495 + 1.18605 6.32853 1.18605 -0.069495 -0.069495 -0.069495 + 7.71372 7.71372 2.57124 0.000000 0.000000 0.000000 + 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 + 0.00000 5.14248 5.14248 0.000000 0.000000 0.000000 + 5.14248 0.00000 5.14248 0.000000 0.000000 0.000000 + 5.14248 5.14248 0.00000 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000097 0.000097 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -341.03473407 eV + + energy without entropy= -341.03473407 energy(sigma->0) = -341.03473407 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.2978: real time 0.2992 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + -7.48971 -0.00000 -0.00000 + -0.00000 -7.48971 -0.00000 + -0.00000 -0.00000 -7.48971 + FORCES: max atom, RMS 0.120368 0.067874 + FORCE total and by dimension 0.489444 0.069495 + Stress total and by dimension 12.972565 7.489714 + LOOP+: cpu time 8.8216: real time 9.0272 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + + + total charge + +# of ion s p d tot +------------------------------------------ + 1 0.089 0.139 0.000 0.228 + 2 0.089 0.139 0.000 0.228 + 3 0.089 0.139 0.000 0.228 + 4 0.089 0.139 0.000 0.228 + 5 0.089 0.139 0.000 0.228 + 6 0.089 0.139 0.000 0.228 + 7 0.089 0.139 0.000 0.228 + 8 0.089 0.139 0.000 0.228 + 9 0.089 0.139 0.000 0.228 + 10 0.089 0.139 0.000 0.228 + 11 0.089 0.139 0.000 0.228 + 12 0.089 0.139 0.000 0.228 + 13 0.089 0.139 0.000 0.228 + 14 0.089 0.139 0.000 0.228 + 15 0.089 0.139 0.000 0.228 + 16 0.089 0.139 0.000 0.228 + 17 0.089 0.139 0.000 0.228 + 18 0.089 0.139 0.000 0.228 + 19 0.089 0.139 0.000 0.228 + 20 0.089 0.139 0.000 0.228 + 21 0.089 0.139 0.000 0.228 + 22 0.089 0.139 0.000 0.228 + 23 0.089 0.139 0.000 0.228 + 24 0.089 0.139 0.000 0.228 + 25 0.956 1.366 0.000 2.322 + 26 0.956 1.366 0.000 2.322 + 27 0.956 1.366 0.000 2.322 + 28 0.956 1.366 0.000 2.322 + 29 1.321 2.476 0.000 3.796 + 30 1.321 2.476 0.000 3.796 + 31 1.321 2.476 0.000 3.796 + 32 1.321 2.476 0.000 3.796 + 33 1.292 2.548 0.000 3.841 + 34 1.321 2.476 0.000 3.796 + 35 1.321 2.476 0.000 3.796 + 36 1.321 2.476 0.000 3.796 + 37 1.321 2.476 0.000 3.796 + 38 1.292 2.548 0.000 3.841 + 39 1.321 2.476 0.000 3.796 + 40 1.321 2.476 0.000 3.796 + 41 1.321 2.476 0.000 3.796 + 42 1.321 2.476 0.000 3.796 + 43 1.292 2.548 0.000 3.841 + 44 1.321 2.476 0.000 3.796 + 45 1.321 2.476 0.000 3.796 + 46 1.321 2.476 0.000 3.796 + 47 1.321 2.476 0.000 3.796 + 48 1.292 2.548 0.000 3.841 + 49 1.596 3.516 0.000 5.112 + 50 1.596 3.516 0.000 5.112 + 51 1.596 3.516 0.000 5.112 + 52 1.596 3.516 0.000 5.112 +-------------------------------------------------- +tot 38.633 72.665 0.000 111.298 + + + total amount of memory used by VASP MPI-rank0 34940. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 872. kBytes + fftplans : 862. kBytes + grid : 1936. kBytes + one-center: 21. kBytes + wavefun : 1249. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 12.245 + User time (sec): 11.604 + System time (sec): 0.641 + Elapsed time (sec): 16.082 + + Maximum memory used (kb): 218224. + Average memory used (kb): N/A + + Minor page faults: 24135 + Major page faults: 476 + Voluntary context switches: 10889 diff --git a/unit_tests/VASP/relaxation/OUTCAR b/unit_tests/VASP/relaxation/OUTCAR new file mode 100644 index 00000000..5bcb458c --- /dev/null +++ b/unit_tests/VASP/relaxation/OUTCAR @@ -0,0 +1,3669 @@ + vasp.6.3.2 27Jun22 (build Nov 23 2022 11:37:08) complex + + executed on LinuxIFC date 2026.06.12 10:44:28 + running on 32 total cores + distrk: each k-point on 32 cores, 1 groups + distr: one band on NCORE= 8 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ENCUT = 520 + ISTART = 0 + ICHARG = 2 + PREC = Med + NSW = 1000 + ISIF = 3 + IBRION = 2 + NELMIN = 4 + NELM = 100 + LREAL = Auto + ISMEAR = 0 + NPAR = 4 + LWAVE = .FALSE. + LCHARG = .FALSE. + ISPIN = 2 + MAGMOM = 52*0.6 + SIGMA = 0.05 + + POTCAR: PAW_PBE Li 17Jan2003 + POTCAR: PAW_PBE P 06Sep2000 + POTCAR: PAW_PBE S 06Sep2000 + POTCAR: PAW_PBE Cl 06Sep2000 + POTCAR: PAW_PBE Li 17Jan2003 + VRHFIN =Li: s1p0 + LEXCH = PE + EATOM = 5.3001 eV, 0.3895 Ry + + TITEL = PAW_PBE Li 17Jan2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 7.010; ZVAL = 1.000 mass and valenz + RCORE = 2.050 outmost cutoff radius + RWIGS = 2.600; RWIGS = 1.376 wigner-seitz radius (au A) + ENMAX = 140.000; ENMIN = 100.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 331.638 + DEXC = 0.000 + RMAX = 2.098 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.094 radius for radial grids + RDEPT = 1.810 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -51.8549 2.0000 + 2 0 0.50 -2.8742 1.0000 + 2 1 0.50 -1.3606 0.0000 + 3 2 1.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -2.8742052 23 2.050 + 0 27.2116520 23 2.050 + 1 -1.3605826 23 2.050 + 2 -1.3605826 23 2.050 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE P 06Sep2000 + VRHFIN =P : s2p3 + LEXCH = PE + EATOM = 176.0430 eV, 12.9388 Ry + + TITEL = PAW_PBE P 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 30.974; ZVAL = 5.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.330; RWIGS = 1.233 wigner-seitz radius (au A) + ENMAX = 255.040; ENMIN = 191.280 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 342.924 + DEXC = 0.000 + RMAX = 1.935 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.931 radius for radial grids + RDEPT = 1.794 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2084.0982 2.0000 + 2 0 0.50 -173.9859 2.0000 + 2 1 1.50 -124.4865 6.0000 + 3 0 0.50 -13.9692 2.0000 + 3 1 0.50 -5.5067 3.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.9691527 23 1.900 + 0 -11.7794650 23 1.900 + 1 -5.5066937 23 1.900 + 1 -0.2556953 23 1.900 + 2 -5.4423304 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE S 06Sep2000 + VRHFIN =S : s2p4 + LEXCH = PE + EATOM = 276.8230 eV, 20.3459 Ry + + TITEL = PAW_PBE S 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 32.066; ZVAL = 6.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 258.689; ENMIN = 194.016 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 335.092 + DEXC = 0.000 + RMAX = 1.942 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.954 radius for radial grids + RDEPT = 1.744 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2405.8406 2.0000 + 2 0 0.50 -211.7007 2.0000 + 2 1 1.50 -156.4958 6.0000 + 3 0 0.50 -17.2562 2.0000 + 3 1 0.50 -7.0085 4.0000 + 3 2 1.50 -6.8029 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -17.2561641 23 1.900 + 0 -15.8743224 23 1.900 + 1 -7.0085400 23 1.900 + 1 -2.7779785 23 1.900 + 2 -6.8029130 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE Cl 06Sep2000 + VRHFIN =Cl: s2p5 + LEXCH = PE + EATOM = 409.7259 eV, 30.1140 Ry + + TITEL = PAW_PBE Cl 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 35.453; ZVAL = 7.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) + ENMAX = 262.472; ENMIN = 196.854 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 356.192 + DEXC = 0.000 + RMAX = 1.945 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.020 radius for radial grids + RDEPT = 1.678 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -2751.1850 2.0000 + 2 0 0.50 -252.6861 2.0000 + 2 1 1.50 -191.6157 6.0000 + 3 0 0.50 -20.6916 2.0000 + 3 1 0.50 -8.5949 5.0000 + 3 2 1.50 -8.1635 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -20.6915656 23 1.900 + 0 -22.0521482 23 1.900 + 1 -8.5948577 23 1.900 + 1 -5.3847331 23 1.900 + 2 -8.1634956 23 1.900 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 18.33 + optimisation between [QCUT,QGAM] = [ 11.55, 23.28] = [ 37.34,151.76] Ry + Optimized for a Real-space Cutoff 1.11 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 11.548 33.825 0.84E-03 0.65E-04 0.10E-06 + 0 8 11.548 8.944 0.64E-03 0.48E-04 0.73E-07 + 1 7 11.548 4.214 0.25E-03 0.68E-03 0.62E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry + Optimized for a Real-space Cutoff 1.04 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 11.508 160.924 0.39E-03 0.79E-03 0.12E-06 + 0 7 11.508 130.086 0.38E-03 0.78E-03 0.12E-06 + 1 7 11.508 74.434 0.15E-02 0.33E-03 0.83E-07 + 1 7 11.508 49.120 0.14E-02 0.33E-03 0.80E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry + Optimized for a Real-space Cutoff 1.04 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 11.508 187.594 0.35E-03 0.88E-03 0.13E-06 + 0 7 11.508 164.243 0.35E-03 0.88E-03 0.13E-06 + 1 7 11.508 67.533 0.17E-02 0.46E-03 0.86E-07 + 1 7 11.508 50.729 0.16E-02 0.46E-03 0.84E-07 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 19.84 + optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry + Optimized for a Real-space Cutoff 1.04 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 11.508 168.010 0.30E-03 0.82E-03 0.12E-06 + 0 7 11.508 164.674 0.29E-03 0.80E-03 0.12E-06 + 1 7 11.508 69.222 0.17E-02 0.46E-03 0.88E-07 + 1 7 11.508 56.786 0.17E-02 0.46E-03 0.86E-07 + PAW_PBE Li 17Jan2003 : + energy of atom 1 EATOM= -5.3001 + kinetic energy error for atom= 0.0000 (will be added to EATOM!!) + PAW_PBE P 06Sep2000 : + energy of atom 2 EATOM= -176.0430 + kinetic energy error for atom= 0.0011 (will be added to EATOM!!) + PAW_PBE S 06Sep2000 : + energy of atom 3 EATOM= -276.8230 + kinetic energy error for atom= 0.0016 (will be added to EATOM!!) + PAW_PBE Cl 06Sep2000 : + energy of atom 4 EATOM= -409.7259 + kinetic energy error for atom= 0.0023 (will be added to EATOM!!) + + + POSCAR: Li24 P4 S20 Cl4 + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + VTST: version 4.2, (08/11/21) + + CHAIN: initializing optimizer + + OPT: Using VASP Conjugate-Gradient optimizer + CHAIN: Read ICHAIN 0 + + POSCAR: Li24 P4 S20 Cl4 + positions in direct lattice + No initial velocities read in + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.250 0.250 0.023- 33 2.33 31 2.42 29 2.42 5 3.30 4 3.30 6 3.30 3 3.30 + 2 0.250 0.250 0.477- 33 2.33 40 2.42 42 2.42 6 3.30 3 3.30 4 3.30 5 3.30 + 3 0.250 0.477 0.250- 33 2.33 47 2.42 36 2.42 6 3.30 2 3.30 1 3.30 5 3.30 + 4 0.250 0.023 0.250- 33 2.33 34 2.42 45 2.42 5 3.30 1 3.30 6 3.30 2 3.30 + 5 0.023 0.250 0.250- 33 2.33 30 2.42 41 2.42 4 3.30 1 3.30 2 3.30 3 3.30 + 6 0.477 0.250 0.250- 33 2.33 32 2.42 39 2.42 3 3.30 2 3.30 4 3.30 1 3.30 + 7 0.250 0.750 0.523- 38 2.33 36 2.42 34 2.42 11 3.30 10 3.30 12 3.30 9 3.30 + 8 0.250 0.750 0.977- 38 2.33 45 2.42 47 2.42 12 3.30 9 3.30 10 3.30 11 3.30 + 9 0.250 0.977 0.750- 38 2.33 42 2.42 31 2.42 12 3.30 8 3.30 7 3.30 11 3.30 + 10 0.250 0.523 0.750- 38 2.33 29 2.42 40 2.42 11 3.30 7 3.30 12 3.30 8 3.30 + 11 0.023 0.750 0.750- 38 2.33 35 2.42 46 2.42 10 3.30 7 3.30 8 3.30 9 3.30 + 12 0.477 0.750 0.750- 38 2.33 37 2.42 44 2.42 9 3.30 8 3.30 10 3.30 7 3.30 + 13 0.750 0.250 0.523- 43 2.33 41 2.42 39 2.42 17 3.30 16 3.30 18 3.30 15 3.30 + 14 0.750 0.250 0.977- 43 2.33 32 2.42 30 2.42 18 3.30 15 3.30 16 3.30 17 3.30 + 15 0.750 0.477 0.750- 43 2.33 37 2.42 46 2.42 18 3.30 14 3.30 13 3.30 17 3.30 + 16 0.750 0.023 0.750- 43 2.33 35 2.42 44 2.42 17 3.30 13 3.30 18 3.30 14 3.30 + 17 0.523 0.250 0.750- 43 2.33 40 2.42 31 2.42 16 3.30 13 3.30 14 3.30 15 3.30 + 18 0.977 0.250 0.750- 43 2.33 42 2.42 29 2.42 15 3.30 14 3.30 16 3.30 13 3.30 + 19 0.750 0.750 0.023- 48 2.33 46 2.42 44 2.42 23 3.30 22 3.30 24 3.30 21 3.30 + 20 0.750 0.750 0.477- 48 2.33 37 2.42 35 2.42 24 3.30 21 3.30 22 3.30 23 3.30 + 21 0.750 0.977 0.250- 48 2.33 32 2.42 41 2.42 24 3.30 20 3.30 19 3.30 23 3.30 + 22 0.750 0.523 0.250- 48 2.33 39 2.42 30 2.42 23 3.30 19 3.30 24 3.30 20 3.30 + 23 0.523 0.750 0.250- 48 2.33 45 2.42 36 2.42 22 3.30 19 3.30 20 3.30 21 3.30 + 24 0.977 0.750 0.250- 48 2.33 47 2.42 34 2.42 21 3.30 20 3.30 22 3.30 19 3.30 + 25 0.500 0.000 0.000- 31 2.06 32 2.06 44 2.06 45 2.06 + 26 0.500 0.500 0.500- 36 2.06 37 2.06 39 2.06 40 2.06 + 27 0.000 0.000 0.500- 34 2.06 35 2.06 41 2.06 42 2.06 + 28 0.000 0.500 0.000- 29 2.06 30 2.06 46 2.06 47 2.06 + 29 0.116 0.384 0.884- 28 2.06 10 2.42 18 2.42 1 2.42 + 30 0.884 0.384 0.116- 28 2.06 14 2.42 22 2.42 5 2.42 + 31 0.384 0.116 0.884- 25 2.06 17 2.42 1 2.42 9 2.42 + 32 0.616 0.116 0.116- 25 2.06 14 2.42 21 2.42 6 2.42 + 33 0.250 0.250 0.250- 1 2.33 2 2.33 3 2.33 4 2.33 5 2.33 6 2.33 + 34 0.116 0.884 0.384- 27 2.06 7 2.42 24 2.42 4 2.42 + 35 0.884 0.884 0.616- 27 2.06 16 2.42 20 2.42 11 2.42 + 36 0.384 0.616 0.384- 26 2.06 23 2.42 7 2.42 3 2.42 + 37 0.616 0.616 0.616- 26 2.06 15 2.42 20 2.42 12 2.42 + 38 0.250 0.750 0.750- 7 2.33 8 2.33 9 2.33 10 2.33 11 2.33 12 2.33 + 39 0.616 0.384 0.384- 26 2.06 13 2.42 22 2.42 6 2.42 + 40 0.384 0.384 0.616- 26 2.06 10 2.42 17 2.42 2 2.42 + 41 0.884 0.116 0.384- 27 2.06 13 2.42 5 2.42 21 2.42 + 42 0.116 0.116 0.616- 27 2.06 9 2.42 18 2.42 2 2.42 + 43 0.750 0.250 0.750- 13 2.33 14 2.33 15 2.33 16 2.33 17 2.33 18 2.33 + 44 0.616 0.884 0.884- 25 2.06 16 2.42 19 2.42 12 2.42 + 45 0.384 0.884 0.116- 25 2.06 8 2.42 23 2.42 4 2.42 + 46 0.884 0.616 0.884- 28 2.06 19 2.42 11 2.42 15 2.42 + 47 0.116 0.616 0.116- 28 2.06 8 2.42 24 2.42 3 2.42 + 48 0.750 0.750 0.250- 19 2.33 20 2.33 21 2.33 22 2.33 23 2.33 24 2.33 + 49 0.000 0.000 0.000- + 50 0.000 0.500 0.500- + 51 0.500 0.000 0.500- + 52 0.500 0.500 0.000- + + LATTYP: Found a simple cubic cell. + ALAT = 10.2794980000 + + Lattice vectors: + + A1 = ( 10.2794980000, 0.0000000000, 0.0000000000) + A2 = ( 0.0000000000, 10.2794980000, 0.0000000000) + A3 = ( 0.0000000000, 0.0000000000, 10.2794980000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a face centered cubic cell. + ALAT = 10.2794980000 + + Lattice vectors: + + A1 = ( 5.1397490000, -5.1397490000, 0.0000000000) + A2 = ( 5.1397490000, 0.0000000000, 5.1397490000) + A3 = ( -0.0000000000, -5.1397490000, 5.1397490000) + + 4 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 24 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry T_d . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a face centered cubic cell. + ALAT = 10.2794980000 + + Lattice vectors: + + A1 = ( 5.1397490000, -5.1397490000, 0.0000000000) + A2 = ( 5.1397490000, 0.0000000000, 5.1397490000) + A3 = ( -0.0000000000, -5.1397490000, 5.1397490000) + + 4 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 24 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry T_d . + + +Analysis of structural, dynamic, and magnetic symmetry: +===================================================================== + Subroutine PRICEL returns following result: + + LATTYP: Found a face centered cubic cell. + ALAT = 10.2794980000 + + Lattice vectors: + + A1 = ( 5.1397490000, -5.1397490000, 0.0000000000) + A2 = ( 5.1397490000, 0.0000000000, 5.1397490000) + A3 = ( -0.0000000000, -5.1397490000, 5.1397490000) + + 4 primitive cells build up your supercell. + + + Routine SETGRP: Setting up the symmetry group for a + simple cubic supercell. + + + Subroutine GETGRP returns: Found 24 space group operations + (whereof 24 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The overall configuration has the point symmetry T_d . + + + Subroutine INISYM returns: Found 24 space group operations + (whereof 24 operations are pure point group operations), + and found 4 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 271.5537 + + direct lattice vectors reciprocal lattice vectors + 5.139749000 -5.139749000 0.000000000 0.097281015 -0.097281015 -0.097281015 + 5.139749000 0.000000000 5.139749000 0.097281015 0.097281015 0.097281015 + -0.000000000 -5.139749000 5.139749000 -0.097281015 -0.097281015 0.097281015 + + length of vectors + 7.268702743 7.268702743 7.268702743 0.168495661 0.168495661 0.168495661 + + position of ions in fractional coordinates (direct lattice) + 0.976887000 0.523113000 0.523113000 + 0.523113000 0.976887000 0.976887000 + 0.523113000 0.976887000 0.523113000 + 0.976887000 0.523113000 0.976887000 + 0.523113000 0.523113000 0.976887000 + 0.976887000 0.976887000 0.523113000 + 0.500000000 0.500000000 0.500000000 + 0.846567000 0.384477667 0.384477667 + 0.384477667 0.384477667 0.846567000 + 0.384477667 0.384477667 0.384477667 + 0.384477667 0.846567000 0.384477667 + 0.750000000 0.750000000 0.750000000 + 0.000000000 0.000000000 0.000000000 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 25 + 8 29 + 9 45 + 10 31 + 11 47 + 12 33 + 13 49 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: Monkhorst-Pack + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 2 2 2 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.048640508 -0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 + 0.000000000 0.048640508 0.000000000 0.000000000 0.500000000 0.000000000 + -0.000000000 -0.000000000 0.048640508 0.000000000 -0.000000000 0.500000000 + + Length of vectors + 0.048640508 0.048640508 0.048640508 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.500000000 0.500000000 0.500000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 8.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.024320 0.024320 0.024320 8.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 140 + number of dos NEDOS = 301 number of ions NIONS = 52 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 216000 + max r-space proj IRMAX = 1183 max aug-charges IRDMAX= 1165 + dimension x,y,z NGX = 60 NGY = 60 NGZ = 60 + dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64 + support grid NGXF= 64 NGYF= 64 NGZF= 64 + ions per type = 24 4 20 4 + NGX,Y,Z is equivalent to a cutoff of 9.70, 9.70, 9.70 a.u. + NGXF,Y,Z is equivalent to a cutoff of 10.35, 10.35, 10.35 a.u. + + SYSTEM = unknown system + POSCAR = Li24 P4 S20 Cl4 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = med normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 2 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 19.11 19.11 19.11*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 356.2 eV augmentation charge cutoff + NELM = 100; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00200 -0.00200 -0.00200 -0.00200 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 1000 number of steps for IOM + NBLOCK = 1; KBLOCK = 1000 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.241E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 7.01 30.97 32.07 35.45 + Ionic Valenz + ZVAL = 1.00 5.00 6.00 7.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 + NELECT = 192.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.18E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.89 140.96 + Fermi-wavevector in a.u.,A,eV,Ry = 0.918763 1.736210 11.485015 0.844125 + Thomas-Fermi vector in A = 2.043881 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 44 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 1086.21 + direct lattice vectors reciprocal lattice vectors + 10.279498000 0.000000000 0.000000000 0.097281015 -0.000000000 0.000000000 + 0.000000000 10.279498000 0.000000000 0.000000000 0.097281015 0.000000000 + 0.000000000 0.000000000 10.279498000 -0.000000000 -0.000000000 0.097281015 + + length of vectors + 10.279498000 10.279498000 10.279498000 0.097281015 0.097281015 0.097281015 + + + + k-points in units of 2pi/SCALE and weight: Monkhorst-Pack + 0.02432025 0.02432025 0.02432025 1.000 + + k-points in reciprocal lattice and weights: Monkhorst-Pack + 0.25000000 0.25000000 0.25000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.25000000 0.25000000 0.02311300 + 0.25000000 0.25000000 0.47688700 + 0.25000000 0.47688700 0.25000000 + 0.25000000 0.02311300 0.25000000 + 0.02311300 0.25000000 0.25000000 + 0.47688700 0.25000000 0.25000000 + 0.25000000 0.75000000 0.52311300 + 0.25000000 0.75000000 0.97688700 + 0.25000000 0.97688700 0.75000000 + 0.25000000 0.52311300 0.75000000 + 0.02311300 0.75000000 0.75000000 + 0.47688700 0.75000000 0.75000000 + 0.75000000 0.25000000 0.52311300 + 0.75000000 0.25000000 0.97688700 + 0.75000000 0.47688700 0.75000000 + 0.75000000 0.02311300 0.75000000 + 0.52311300 0.25000000 0.75000000 + 0.97688700 0.25000000 0.75000000 + 0.75000000 0.75000000 0.02311300 + 0.75000000 0.75000000 0.47688700 + 0.75000000 0.97688700 0.25000000 + 0.75000000 0.52311300 0.25000000 + 0.52311300 0.75000000 0.25000000 + 0.97688700 0.75000000 0.25000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.11552233 0.38447767 0.88447767 + 0.88447767 0.38447767 0.11552233 + 0.38447767 0.11552233 0.88447767 + 0.61552233 0.11552233 0.11552233 + 0.25000000 0.25000000 0.25000000 + 0.11552233 0.88447767 0.38447767 + 0.88447767 0.88447767 0.61552233 + 0.38447767 0.61552233 0.38447767 + 0.61552233 0.61552233 0.61552233 + 0.25000000 0.75000000 0.75000000 + 0.61552233 0.38447767 0.38447767 + 0.38447767 0.38447767 0.61552233 + 0.88447767 0.11552233 0.38447767 + 0.11552233 0.11552233 0.61552233 + 0.75000000 0.25000000 0.75000000 + 0.61552233 0.88447767 0.88447767 + 0.38447767 0.88447767 0.11552233 + 0.88447767 0.61552233 0.88447767 + 0.11552233 0.61552233 0.11552233 + 0.75000000 0.75000000 0.25000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + + position of ions in cartesian coordinates (Angst): + 2.56987450 2.56987450 0.23759004 + 2.56987450 2.56987450 4.90215896 + 2.56987450 4.90215896 2.56987450 + 2.56987450 0.23759004 2.56987450 + 0.23759004 2.56987450 2.56987450 + 4.90215896 2.56987450 2.56987450 + 2.56987450 7.70962350 5.37733904 + 2.56987450 7.70962350 10.04190796 + 2.56987450 10.04190796 7.70962350 + 2.56987450 5.37733904 7.70962350 + 0.23759004 7.70962350 7.70962350 + 4.90215896 7.70962350 7.70962350 + 7.70962350 2.56987450 5.37733904 + 7.70962350 2.56987450 10.04190796 + 7.70962350 4.90215896 7.70962350 + 7.70962350 0.23759004 7.70962350 + 5.37733904 2.56987450 7.70962350 + 10.04190796 2.56987450 7.70962350 + 7.70962350 7.70962350 0.23759004 + 7.70962350 7.70962350 4.90215896 + 7.70962350 10.04190796 2.56987450 + 7.70962350 5.37733904 2.56987450 + 5.37733904 7.70962350 2.56987450 + 10.04190796 7.70962350 2.56987450 + 5.13974900 0.00000000 0.00000000 + 5.13974900 5.13974900 5.13974900 + 0.00000000 0.00000000 5.13974900 + 0.00000000 5.13974900 0.00000000 + 1.18751159 3.95223741 9.09198641 + 9.09198641 3.95223741 1.18751159 + 3.95223741 1.18751159 9.09198641 + 6.32726059 1.18751159 1.18751159 + 2.56987450 2.56987450 2.56987450 + 1.18751159 9.09198641 3.95223741 + 9.09198641 9.09198641 6.32726059 + 3.95223741 6.32726059 3.95223741 + 6.32726059 6.32726059 6.32726059 + 2.56987450 7.70962350 7.70962350 + 6.32726059 3.95223741 3.95223741 + 3.95223741 3.95223741 6.32726059 + 9.09198641 1.18751159 3.95223741 + 1.18751159 1.18751159 6.32726059 + 7.70962350 2.56987450 7.70962350 + 6.32726059 9.09198641 9.09198641 + 3.95223741 9.09198641 1.18751159 + 9.09198641 6.32726059 9.09198641 + 1.18751159 6.32726059 1.18751159 + 7.70962350 7.70962350 2.56987450 + 0.00000000 0.00000000 0.00000000 + 0.00000000 5.13974900 5.13974900 + 5.13974900 0.00000000 5.13974900 + 5.13974900 5.13974900 0.00000000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 29239 + + maximum and minimum number of plane-waves per node : 3657 3652 + + maximum number of plane-waves: 29239 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 18 + IXMIN= -19 IYMIN= -19 IZMIN= -19 + + + real space projection operators: + total allocation : 2653.94 KBytes + max/ min on nodes : 395.62 274.19 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 39992. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 1447. kBytes + fftplans : 1224. kBytes + grid : 3126. kBytes + one-center: 43. kBytes + wavefun : 4152. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 39 NGY = 39 NGZ = 39 + (NGX = 64 NGY = 64 NGZ = 64) + gives a total of 59319 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 192.0000000 magnetization 31.2000000 + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 230 + Maximum index for augmentation-charges 109 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.172 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0020: real time 0.0022 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0145: real time 0.0289 + SETDIJ: cpu time 0.0057: real time 0.0060 + EDDAV: cpu time 0.4763: real time 0.4847 + DOS: cpu time 0.0021: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 0.4986: real time 0.5217 + + eigenvalue-minimisations : 560 + total energy-change (2. order) : 0.9883753E+03 (-0.7327976E+04) + number of electron 192.0000000 magnetization 31.2000000 + augmentation part 192.0000000 magnetization 31.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1902.54389708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 241.41423017 + PAW double counting = 6391.76671481 -6162.26447087 + entropy T*S EENTRO = -0.03015760 + eigenvalues EBANDS = 299.95394473 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 988.37533252 eV + + energy without entropy = 988.40549012 energy(sigma->0) = 988.39041132 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.5919: real time 0.5958 + DOS: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 0.5935: real time 0.5974 + + eigenvalue-minimisations : 720 + total energy-change (2. order) :-0.1080168E+04 (-0.1028278E+04) + number of electron 192.0000000 magnetization 31.2000000 + augmentation part 192.0000000 magnetization 31.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1902.54389708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 241.41423017 + PAW double counting = 6391.76671481 -6162.26447087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -780.24424667 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -91.79270128 eV + + energy without entropy = -91.79270128 energy(sigma->0) = -91.79270128 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.5137: real time 0.5173 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.5144: real time 0.5181 + + eigenvalue-minimisations : 704 + total energy-change (2. order) :-0.1222461E+03 (-0.1212660E+03) + number of electron 192.0000000 magnetization 31.2000000 + augmentation part 192.0000000 magnetization 31.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1902.54389708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 241.41423017 + PAW double counting = 6391.76671481 -6162.26447087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -902.49035339 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -214.03880800 eV + + energy without entropy = -214.03880800 energy(sigma->0) = -214.03880800 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.5084: real time 0.5119 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 0.5093: real time 0.5128 + + eigenvalue-minimisations : 688 + total energy-change (2. order) :-0.2842913E+01 (-0.2831641E+01) + number of electron 192.0000000 magnetization 31.2000000 + augmentation part 192.0000000 magnetization 31.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1902.54389708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 241.41423017 + PAW double counting = 6391.76671481 -6162.26447087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -905.33326635 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -216.88172096 eV + + energy without entropy = -216.88172096 energy(sigma->0) = -216.88172096 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.5389: real time 0.5423 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.1209: real time 0.1231 + MIXING: cpu time 0.0009: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 0.6614: real time 0.6672 + + eigenvalue-minimisations : 680 + total energy-change (2. order) :-0.7850831E-01 (-0.7843798E-01) + number of electron 192.0001176 magnetization 17.6222516 + augmentation part -22.6452650 magnetization 17.6699330 + + Broyden mixing: + rms(total) = 0.33814E+01 rms(broyden)= 0.33814E+01 + rms(prec ) = 0.37164E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1902.54389708 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 241.41423017 + PAW double counting = 6391.76671481 -6162.26447087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -905.41177466 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -216.96022927 eV + + energy without entropy = -216.96022927 energy(sigma->0) = -216.96022927 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0092: real time 0.0094 + SETDIJ: cpu time 0.0053: real time 0.0053 + EDDAV: cpu time 0.4744: real time 0.4772 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.0774: real time 0.0776 + MIXING: cpu time 0.0005: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.5676: real time 0.5710 + + eigenvalue-minimisations : 656 + total energy-change (2. order) : 0.5620790E+01 (-0.1769870E+01) + number of electron 192.0001135 magnetization 5.5276660 + augmentation part -22.1889336 magnetization 5.7537055 + + Broyden mixing: + rms(total) = 0.24557E+01 rms(broyden)= 0.24557E+01 + rms(prec ) = 0.25396E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2283 + 1.2283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -1982.68237639 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 249.45633631 + PAW double counting = 9651.64396086 -9425.68672740 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -824.14960067 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -211.33943892 eV + + energy without entropy = -211.33943892 energy(sigma->0) = -211.33943892 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0080: real time 0.0085 + SETDIJ: cpu time 0.0052: real time 0.0052 + EDDAV: cpu time 0.4901: real time 0.4932 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 0.0818: real time 0.0821 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 0.5870: real time 0.5909 + + eigenvalue-minimisations : 664 + total energy-change (2. order) :-0.2004369E+01 (-0.7319420E+00) + number of electron 192.0001125 magnetization 1.3098580 + augmentation part -21.9071755 magnetization 1.3816934 + + Broyden mixing: + rms(total) = 0.94452E+00 rms(broyden)= 0.94452E+00 + rms(prec ) = 0.97706E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4391 + 0.8510 2.0272 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2030.22706445 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 252.85004489 + PAW double counting = 14689.57625098 -14465.43700758 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -780.18500025 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.34380806 eV + + energy without entropy = -213.34380806 energy(sigma->0) = -213.34380806 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0163: real time 0.0166 + SETDIJ: cpu time 0.0055: real time 0.0055 + EDDAV: cpu time 0.5286: real time 0.5319 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0739: real time 0.0742 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.6254: real time 0.6294 + + eigenvalue-minimisations : 640 + total energy-change (2. order) :-0.5824199E+00 (-0.1421055E+00) + number of electron 192.0001125 magnetization 0.6366210 + augmentation part -21.9028875 magnetization 0.6678049 + + Broyden mixing: + rms(total) = 0.49597E+00 rms(broyden)= 0.49597E+00 + rms(prec ) = 0.51298E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2860 + 2.1305 1.1111 0.6164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2036.60013080 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 253.88872312 + PAW double counting = 16885.49629012 -16661.58977953 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -775.20029922 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.92622795 eV + + energy without entropy = -213.92622795 energy(sigma->0) = -213.92622795 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0082: real time 0.0087 + SETDIJ: cpu time 0.0052: real time 0.0052 + EDDAV: cpu time 0.5046: real time 0.5076 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0793 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.5991: real time 0.6028 + + eigenvalue-minimisations : 712 + total energy-change (2. order) :-0.1916659E-01 (-0.1161962E-01) + number of electron 192.0001122 magnetization -0.0462896 + augmentation part -21.9316837 magnetization -0.0322344 + + Broyden mixing: + rms(total) = 0.18460E+00 rms(broyden)= 0.18460E+00 + rms(prec ) = 0.20125E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3124 + 2.2328 1.4827 0.9071 0.6268 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2036.13180142 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.12503398 + PAW double counting = 17271.34548165 -17047.44876902 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -775.91430809 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.94539454 eV + + energy without entropy = -213.94539454 energy(sigma->0) = -213.94539454 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0090: real time 0.0091 + SETDIJ: cpu time 0.0052: real time 0.0052 + EDDAV: cpu time 0.4919: real time 0.4947 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0739: real time 0.0741 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.5813: real time 0.5845 + + eigenvalue-minimisations : 640 + total energy-change (2. order) :-0.2412427E-01 (-0.4901495E-02) + number of electron 192.0001122 magnetization -0.0498300 + augmentation part -21.9368202 magnetization -0.0505088 + + Broyden mixing: + rms(total) = 0.83826E-01 rms(broyden)= 0.83826E-01 + rms(prec ) = 0.91248E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2175 + 2.3176 1.2943 1.0114 0.8371 0.6271 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2038.81018523 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.61440627 + PAW double counting = 17629.17590269 -17405.34678124 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -773.68182967 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.96951881 eV + + energy without entropy = -213.96951881 energy(sigma->0) = -213.96951881 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0081: real time 0.0086 + SETDIJ: cpu time 0.0052: real time 0.0053 + EDDAV: cpu time 0.5070: real time 0.5106 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0765: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 0.5982: real time 0.6028 + + eigenvalue-minimisations : 704 + total energy-change (2. order) :-0.4586745E-02 (-0.4793422E-03) + number of electron 192.0001122 magnetization 0.0210810 + augmentation part -21.9312851 magnetization 0.0209361 + + Broyden mixing: + rms(total) = 0.57762E-01 rms(broyden)= 0.57762E-01 + rms(prec ) = 0.63179E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2335 + 2.2698 1.4243 1.4243 0.9977 0.6425 0.6425 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2040.10074689 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.75349751 + PAW double counting = 17611.45688927 -17387.64311612 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -772.51959769 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.97410556 eV + + energy without entropy = -213.97410556 energy(sigma->0) = -213.97410556 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0084: real time 0.0087 + SETDIJ: cpu time 0.0051: real time 0.0052 + EDDAV: cpu time 0.5084: real time 0.5114 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0849: real time 0.0852 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 0.6083: real time 0.6118 + + eigenvalue-minimisations : 632 + total energy-change (2. order) :-0.3631632E-02 (-0.2643611E-03) + number of electron 192.0001122 magnetization 0.0293374 + augmentation part -21.9287769 magnetization 0.0298337 + + Broyden mixing: + rms(total) = 0.30784E-01 rms(broyden)= 0.30784E-01 + rms(prec ) = 0.34495E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4143 + 2.6234 2.6234 1.2406 1.2406 0.9252 0.6234 0.6234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2040.95016432 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.84948880 + PAW double counting = 17548.80811586 -17324.99121828 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -771.77292761 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.97773719 eV + + energy without entropy = -213.97773719 energy(sigma->0) = -213.97773719 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0083: real time 0.0088 + SETDIJ: cpu time 0.0052: real time 0.0052 + EDDAV: cpu time 0.4733: real time 0.4759 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0749: real time 0.0752 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 0.5631: real time 0.5665 + + eigenvalue-minimisations : 640 + total energy-change (2. order) :-0.2078815E-02 (-0.3620237E-03) + number of electron 192.0001122 magnetization 0.0013830 + augmentation part -21.9278165 magnetization 0.0013823 + + Broyden mixing: + rms(total) = 0.72357E-02 rms(broyden)= 0.72357E-02 + rms(prec ) = 0.76543E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3773 + 2.8964 2.4038 1.3199 1.3199 1.0233 0.7951 0.6302 0.6302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2041.87778297 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.97841237 + PAW double counting = 17517.23924866 -17293.41789144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -770.98077099 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.97981600 eV + + energy without entropy = -213.97981600 energy(sigma->0) = -213.97981600 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0087: real time 0.0088 + SETDIJ: cpu time 0.0052: real time 0.0052 + EDDAV: cpu time 0.4802: real time 0.4828 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0869: real time 0.0872 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 0.5827: real time 0.5858 + + eigenvalue-minimisations : 608 + total energy-change (2. order) :-0.1112431E-03 (-0.4624598E-04) + number of electron 192.0001122 magnetization 0.0028629 + augmentation part -21.9281166 magnetization 0.0029958 + + Broyden mixing: + rms(total) = 0.44618E-02 rms(broyden)= 0.44618E-02 + rms(prec ) = 0.48268E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3564 + 2.8904 2.4408 1.6793 1.1648 1.1648 0.9167 0.6880 0.6397 0.6233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 135.56111432 + Ewald energy TEWEN = -6022.17479674 + -Hartree energ DENC = -2041.89079009 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 254.98426876 + PAW double counting = 17530.86278414 -17307.04105805 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -770.97410037 + atomic energy EATOM = 8006.69265078 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -213.97992725 eV + + energy without entropy = -213.97992725 energy(sigma->0) = -213.97992725 + + 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----------------------------------------------------------------------------------- + total drift: 0.000001 0.000001 -0.000006 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -213.98531332 eV + + energy without entropy= -213.98531332 energy(sigma->0) = -213.98531332 + + d Force = 0.4660799E-03[-0.125E-03, 0.106E-02] d Energy = 0.2371894E-03 0.229E-03 + d Force = 0.1103360E+01[ 0.110E+01, 0.110E+01] d Ewald = 0.1664740E+01-0.561E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0150: real time 0.0154 + + +-------------------------------------------------------------------------------------------------------- + + + stress matrix after NEB project (eV) + 0.46336 0.00000 0.00000 + 0.00000 0.46336 0.00000 + 0.00000 0.00000 0.46336 + FORCES: max atom, RMS 0.022362 0.015196 + FORCE total and by dimension 0.109579 0.022362 + Stress total and by dimension 0.802569 0.463363 + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 2.5590: real time 2.5832 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 39992. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 1447. kBytes + fftplans : 1224. kBytes + grid : 3126. kBytes + one-center: 43. kBytes + wavefun : 4152. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 17.108 + User time (sec): 16.303 + System time (sec): 0.805 + Elapsed time (sec): 20.118 + + Maximum memory used (kb): 230760. + Average memory used (kb): N/A + + Minor page faults: 35355 + Major page faults: 559 + Voluntary context switches: 11507 diff --git a/unit_tests/conftest.py b/unit_tests/conftest.py index c465b60d..f9cb3634 100644 --- a/unit_tests/conftest.py +++ b/unit_tests/conftest.py @@ -78,3 +78,11 @@ def dill_folder(): p = Path(__file__).parent.absolute() / "dill" assert p.exists() return p + + +@pytest.fixture +def vasp_folder(): + "Return the path to VASP" + p = Path(__file__).parent.absolute() / "VASP" + assert p.exists() + return p diff --git a/unit_tests/test_converters.py b/unit_tests/test_converters.py new file mode 100644 index 00000000..b4985295 --- /dev/null +++ b/unit_tests/test_converters.py @@ -0,0 +1,56 @@ +import pytest +import numpy as np +import shutil +from pathlib import Path + +from scm.plams.tools.converters import vasp_output_to_ams +from scm.plams.tools.kftools import KFReader +from test_helpers import skip_if_no_ams_installation + + +@pytest.fixture +def single_point_vasp(vasp_folder): + return vasp_folder / "SPC" + + +@pytest.fixture +def npt_vasp(vasp_folder): + return vasp_folder / "NpT" + + +@pytest.fixture +def relaxation_vasp(vasp_folder): + return vasp_folder / "relaxation" + + +class TestVaspConverter: + "Test Vasp Converter" + + def test_singlepoint_conversion(self, single_point_vasp): + skip_if_no_ams_installation() + rkf_dir = Path(vasp_output_to_ams(str(single_point_vasp), overwrite=True)) + reader = KFReader(rkf_dir / "ams.rkf") + + assert reader.read("General", "task") == "singlepoint" + + shutil.rmtree(rkf_dir) + + def test_NpT_conversion(self, npt_vasp): + skip_if_no_ams_installation() + rkf_dir = Path(vasp_output_to_ams(str(npt_vasp), overwrite=True)) + reader = KFReader(rkf_dir / "ams.rkf") + + assert reader.read("General", "task") == "moleculardynamics" + assert reader.read("MDHistory", "Time(1)") == list(np.arange(0, 10, dtype=float)) + + shutil.rmtree(rkf_dir) + + @pytest.mark.skip(reason="ase can not recognize task; later version might") + def test_relaxation_conversion(self, relaxation_vasp): + skip_if_no_ams_installation() + rkf_dir = Path(vasp_output_to_ams(str(relaxation_vasp), overwrite=True)) + reader = KFReader(rkf_dir / "ams.rkf") + + assert reader.read("General", "task") == "geometryoptimization" + + shutil.rmtree(rkf_dir) diff --git a/unit_tests/test_tools_plot.py b/unit_tests/test_tools_plot.py index 341e59ad..f6c823cc 100644 --- a/unit_tests/test_tools_plot.py +++ b/unit_tests/test_tools_plot.py @@ -181,7 +181,7 @@ def iterate_options(molecules, options): remove_text=True, extensions=["png"], style="mpl20", - tol=3, + tol=10, ) def test_plot_band_structure(run_calculations, rkf_tools_plot): plt.close("all") @@ -224,7 +224,7 @@ def test_plot_band_structure(run_calculations, rkf_tools_plot): remove_text=True, extensions=["png"], style="mpl20", - tol=3, + tol=10, ) def test_plot_phonons_band_structure(run_calculations, rkf_tools_plot): plt.close("all") @@ -265,7 +265,7 @@ def test_plot_phonons_band_structure(run_calculations, rkf_tools_plot): remove_text=True, extensions=["png"], style="mpl20", - tol=3, + tol=12, ) def test_plot_phonons_dos(run_calculations, rkf_tools_plot): plt.close("all") @@ -306,7 +306,7 @@ def test_plot_phonons_dos(run_calculations, rkf_tools_plot): remove_text=True, extensions=["png"], style="mpl20", - tol=1.0, + tol=12, ) def test_plot_correlation(run_calculations, rkf_tools_plot): plt.close("all") @@ -414,7 +414,7 @@ def test_plot_correlation(run_calculations, rkf_tools_plot): remove_text=True, extensions=["png"], style="mpl20", - tol=4, + tol=20, ) def test_plot_msd(run_calculations, rkf_tools_plot, xyz_folder): plt.close("all") @@ -529,7 +529,7 @@ def test_plot_msd_with_pisa(run_calculations, rkf_tools_plot, xyz_folder): remove_text=True, extensions=["png"], style="mpl20", - tol=11, + tol=20, ) def test_plot_work_function(run_calculations, rkf_tools_plot): plt.close("all")