diff --git a/src/custodian/vasp/handlers.py b/src/custodian/vasp/handlers.py index 19eedb52..2b152176 100644 --- a/src/custodian/vasp/handlers.py +++ b/src/custodian/vasp/handlers.py @@ -725,8 +725,9 @@ def correct(self, directory="./"): self.error_count["algo_tet"] += 1 if "auto_nbands" in self.errors and (nbands := self._get_nbands_from_outcar(directory)): - nelect = load_outcar(os.path.join(directory, "OUTCAR")).nelect - if nelect and nbands > 2 * nelect: + outcar = load_outcar(os.path.join(directory, "OUTCAR")) + + if (nelect := outcar.nelect) and (nbands > 2 * nelect): self.error_count["auto_nbands"] += 1 warnings.warn( "NBANDS seems to be too high. The electronic structure may be inaccurate. " @@ -734,6 +735,21 @@ def correct(self, directory="./"): UserWarning, ) + elif nbands := vi["INCAR"].get("NBANDS"): + kpar = vi["INCAR"].get("KPAR", 1) + ncore = vi["INCAR"].get("NCORE", 1) + # If the user set an NBANDS that isn't compatible with parallelization settings, + # increase NBANDS to ensure correct task distribution and issue a UserWarning. + # The number of ranks per band is (number of MPI ranks) / (KPAR * NCORE) + if (ranks := outcar.run_stats.get("cores")) and (rem_bands := nbands % (ranks // (kpar * ncore))) != 0: + actions.append({"dict": "INCAR", "action": {"_set": {"NBANDS": nbands + rem_bands}}}) + warnings.warn( + f"Your NBANDS={nbands} setting was incompatible with your parallelization " + f"settings, KPAR={kpar}, NCORE={ncore}, over {ranks} ranks. " + f"The number of bands has been decreased accordingly to {nbands + rem_bands}.", + UserWarning, + ) + VaspModder(vi=vi, directory=directory).apply_actions(actions) return {"errors": list(self.errors), "actions": actions} diff --git a/tests/files/INCAR.auto_nbands_parallel.gz b/tests/files/INCAR.auto_nbands_parallel.gz new file mode 100644 index 00000000..3cea63f2 Binary files /dev/null and b/tests/files/INCAR.auto_nbands_parallel.gz differ diff --git a/tests/files/OUTCAR_auto_nbands_parallel b/tests/files/OUTCAR_auto_nbands_parallel new file mode 100644 index 00000000..2aa388dd --- /dev/null +++ b/tests/files/OUTCAR_auto_nbands_parallel @@ -0,0 +1,1446 @@ + vasp.6.4.1 05Apr23 (build May 18 2023 13:19:41) complex + executed on LinuxNV_CrayMPICH date 2024.04.02 09:27:30 + running 128 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 128 cores, 1 groups + distr: one band on NCORE= 8 cores, 16 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Normal + EDIFF = 1e-05 + ENAUG = 1360 + ENCUT = 680 + GGA = Pe + HFSCREEN = 0.2 + ISMEAR = -5 + ISPIN = 2 + KPAR = 1 + KSPACING = 0.27504288819245254 + LAECHG = True + LASPH = True + LCHARG = True + LDAU = False + LELF = False + LHFCALC = True + LMIXTAU = True + LORBIT = 11 + LREAL = False + LVTOT = True + LWAVE = False + MAGMOM = 10*0.0 + NBANDS = 56 + NCORE = 8 + NELM = 200 + NSW = 0 + PREC = Accurate + PRECFOCK = Fast + SIGMA = 0.05 + SYMPREC = 1e-05 + + POTCAR: PAW_PBE Ba_sv 06Sep2000 + POTCAR: PAW_PBE Pb_d 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + WARNING: For LVTOT=.TRUE., VASP.5.x writes the TOTAL local potential to the + file LOCPOT. If you want only the Hartree contributions, use LVHAR=.TRUE. + instead. + + POTCAR: PAW_PBE Ba_sv 06Sep2000 + VRHFIN =Ba: 5s5p6s + LEXCH = PE + EATOM = 700.8560 eV, 51.5115 Ry + + TITEL = PAW_PBE Ba_sv 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.400 partial core radius + POMASS = 137.327; ZVAL = 10.000 mass and valenz + RCORE = 2.800 outmost cutoff radius + RWIGS = 3.740; RWIGS = 1.979 wigner-seitz radius (au A) + ENMAX = 187.181; ENMIN = 140.386 eV + RCLOC = 2.516 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 351.165 + DEXC = 0.000 + RMAX = 2.865 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.976 radius for radial grids + RDEPT = 2.289 core radius for aug-charge + + Atomic configuration + 13 entries + n l j E occ. + 1 0 0.50 -37249.5946 2.0000 + 2 0 0.50 -5887.1925 2.0000 + 2 1 1.50 -5278.3977 6.0000 + 3 0 0.50 -1242.7293 2.0000 + 3 1 1.50 -1047.6609 6.0000 + 3 2 2.50 -764.6158 10.0000 + 4 0 0.50 -243.8228 2.0000 + 4 1 1.50 -180.9218 6.0000 + 4 2 2.50 -89.6477 10.0000 + 5 0 0.50 -33.6549 2.0000 + 6 0 0.50 -3.2247 1.9900 + 5 1 1.50 -18.7193 6.0000 + 5 2 2.50 -2.0115 0.0100 + Description + l E TYP RCUT TYP RCUT + 0 -33.6549039 23 2.800 + 0 -3.2246942 23 2.800 + 1 -18.7193050 23 2.700 + 1 27.2116520 23 2.700 + 2 -2.0115002 23 2.700 + 2 0.3057420 23 2.700 + 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 + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + POTCAR: PAW_PBE Pb_d 06Sep2000 + VRHFIN =Pb: + LEXCH = PE + EATOM = 1661.6185 eV, 122.1255 Ry + + TITEL = PAW_PBE Pb_d 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 207.200; ZVAL = 14.000 mass and valenz + RCORE = 2.500 outmost cutoff radius + RWIGS = 3.260; RWIGS = 1.725 wigner-seitz radius (au A) + ENMAX = 237.835; ENMIN = 178.376 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 391.914 + DEXC = 0.000 + RMAX = 2.565 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.643 radius for radial grids + RDEPT = 2.092 core radius for aug-charge + + Atomic configuration + 16 entries + n l j E occ. + 1 0 0.50 -88091.8466 2.0000 + 2 0 0.50 -15753.4197 2.0000 + 2 1 1.50 -13508.1797 6.0000 + 3 0 0.50 -3781.7194 2.0000 + 3 1 1.50 -3138.2529 6.0000 + 3 2 2.50 -2483.2977 10.0000 + 4 0 0.50 -856.2895 2.0000 + 4 1 1.50 -645.4942 6.0000 + 4 2 2.50 -401.8768 10.0000 + 4 3 3.50 -132.9059 14.0000 + 5 0 0.50 -144.0950 2.0000 + 5 1 1.50 -85.7879 6.0000 + 5 2 2.50 -21.1769 10.0000 + 6 0 0.50 -12.0372 2.0000 + 6 1 1.50 -3.4971 2.0000 + 5 3 2.50 -2.7212 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -21.1768523 23 2.500 + 2 1.3605826 23 2.500 + 0 -12.0371562 23 2.500 + 0 13.6058260 23 2.500 + 1 -3.4971339 23 2.500 + 1 13.6058260 23 2.500 + 3 -1.3605826 7 2.500 + 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= 2 read in + real space projection operators read in + non local Contribution for L= 2 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= 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 = 6 + number of lm-projection operators is LMMAX = 18 + + 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 + + PAW_PBE Ba_sv 06Sep2000 : + energy of atom 1 EATOM= -700.8560 + kinetic energy error for atom= 0.0002 (will be added to EATOM!!) + PAW_PBE Pb_d 06Sep2000 : + energy of atom 2 EATOM=-1661.6185 + kinetic energy error for atom= 0.0012 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 3 EATOM= -432.3788 + kinetic energy error for atom= 0.0105 (will be added to EATOM!!) + + + POSCAR: Ba2 Pb2 O6 + 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 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.754 0.750 0.004- 6 2.71 8 2.82 5 2.82 9 2.82 10 2.82 7 3.06 7 3.06 10 3.27 + 9 3.27 5 3.27 8 3.27 3 3.71 4 3.71 4 3.71 3 3.71 3 3.72 + 2 0.246 0.250 0.996- 7 2.71 10 2.82 8 2.82 9 2.82 5 2.82 6 3.06 6 3.06 9 3.27 + 10 3.27 5 3.27 8 3.27 4 3.71 3 3.71 4 3.71 3 3.71 3 3.72 + 3 0.500 0.000 0.500- 6 2.17 7 2.17 8 2.18 9 2.18 10 2.18 5 2.18 1 3.71 2 3.71 + 1 3.71 2 3.71 2 3.72 1 3.72 2 3.76 1 3.76 + 4 0.000 0.500 0.500- 6 2.17 7 2.17 5 2.18 8 2.18 10 2.18 9 2.18 2 3.71 2 3.71 + 1 3.71 1 3.71 1 3.72 2 3.72 1 3.76 2 3.76 + 5 0.215 0.715 0.000- 3 2.18 4 2.18 1 2.82 2 2.82 1 3.27 2 3.27 + 6 0.313 0.750 0.563- 3 2.17 4 2.17 1 2.71 2 3.06 2 3.06 + 7 0.687 0.250 0.437- 3 2.17 4 2.17 2 2.71 1 3.06 1 3.06 + 8 0.215 0.215 0.500- 3 2.18 4 2.18 1 2.82 2 2.82 1 3.27 2 3.27 + 9 0.785 0.285 0.000- 4 2.18 3 2.18 1 2.82 2 2.82 1 3.27 2 3.27 + 10 0.785 0.785 0.500- 3 2.18 4 2.18 2 2.82 1 2.82 1 3.27 2 3.27 + + LATTYP: Found a body centered orthorhombic cell. + ALAT = 6.0668219597 + B/A-ratio = 1.0119185186 + C/A-ratio = 1.4105465022 + + Lattice vectors: + + A1 = ( -3.0334109798, 3.0695647450, 4.2787672474) + A2 = ( 3.0334109798, -3.0695647450, 4.2787672474) + A3 = ( 3.0334109798, 3.0695647450, -4.2787672474) + + +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 + body centered orthorhombic supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 8 trial point group operations. + + +The static configuration has the point symmetry C_2h. + The point group associated with its full space group is D_2h. + + +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 + body centered orthorhombic supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 8 trial point group operations. + + +The dynamic configuration has the point symmetry C_2h. + The point group associated with its full space group is D_2h. + + +Analysis of structural, dynamic, and magnetic symmetry: +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + body centered orthorhombic supercell. + + + Subroutine GETGRP returns: Found 8 space group operations + (whereof 4 operations were pure point group operations) + out of a pool of 8 trial point group operations. + + +The overall configuration has the point symmetry C_2h. + The point group associated with its full space group is D_2h. + + + Subroutine INISYM returns: Found 8 space group operations + (whereof 4 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 159.3627 + + direct lattice vectors reciprocal lattice vectors + -3.033410980 3.069564745 4.278767247 0.000000000 0.162889543 0.116856088 + 3.033410980 -3.069564745 4.278767247 0.164830946 0.000000000 0.116856088 + 3.033410980 3.069564745 -4.278767247 0.164830946 0.162889543 -0.000000000 + + length of vectors + 6.077142343 6.077142343 6.077142343 0.200470318 0.202050949 0.231737446 + + position of ions in fractional coordinates (direct lattice) + 0.754020168 0.750000000 0.004020168 + 0.245979832 0.250000000 0.995979832 + 0.500000000 0.000000000 0.500000000 + 0.000000000 0.500000000 0.500000000 + 0.215078209 0.715078209 1.000000000 + 0.312933293 0.750000000 0.562933293 + 0.687066707 0.250000000 0.437066707 + 0.215078209 0.215078209 0.500000000 + 0.784921791 0.284921791 1.000000000 + 0.784921791 0.784921791 0.500000000 + + 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 + 10 10 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| 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 !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 5 5 6 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.000000000 0.032577909 0.023371218 0.200000000 0.000000000 -0.000000000 + 0.032966189 0.000000000 0.023371218 0.000000000 0.200000000 -0.000000000 + 0.027471824 0.027148257 -0.000000000 0.000000000 -0.000000000 0.166666667 + + Length of vectors + 0.040094064 0.040410190 0.038622908 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + ----------------------------------------------------------------------------- +| | +| 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 !!! | +| | +| Your reciprocal lattice and k-lattice belong to different lattice | +| classes: | +| | +| The reciprocal lattice is face-centered orthorhombic, | +| whereas your k-lattice is triclinic. | +| | +| Results are often still useful ... | +| | + ----------------------------------------------------------------------------- + + WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. + ... skipping the blow-up phase ... + + TETIRR: Found 448 inequivalent tetrahedra from 900 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 76 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.200000 0.000000 0.000000 2.000000 + 0.400000 0.000000 0.000000 2.000000 + 0.000000 0.200000 0.000000 2.000000 + 0.200000 0.200000 0.000000 2.000000 + 0.400000 0.200000 0.000000 2.000000 + -0.400000 0.200000 0.000000 2.000000 + -0.200000 0.200000 0.000000 2.000000 + 0.000000 0.400000 0.000000 2.000000 + 0.200000 0.400000 0.000000 2.000000 + 0.400000 0.400000 0.000000 2.000000 + -0.400000 0.400000 0.000000 2.000000 + -0.200000 0.400000 0.000000 2.000000 + 0.000000 0.000000 0.166667 2.000000 + 0.200000 0.000000 0.166667 2.000000 + 0.400000 0.000000 0.166667 2.000000 + -0.400000 0.000000 0.166667 2.000000 + -0.200000 0.000000 0.166667 2.000000 + 0.000000 0.200000 0.166667 2.000000 + 0.200000 0.200000 0.166667 2.000000 + 0.400000 0.200000 0.166667 2.000000 + -0.400000 0.200000 0.166667 2.000000 + -0.200000 0.200000 0.166667 2.000000 + 0.000000 0.400000 0.166667 2.000000 + 0.200000 0.400000 0.166667 2.000000 + 0.400000 0.400000 0.166667 2.000000 + -0.400000 0.400000 0.166667 2.000000 + -0.200000 0.400000 0.166667 2.000000 + 0.000000 -0.400000 0.166667 2.000000 + 0.200000 -0.400000 0.166667 2.000000 + 0.400000 -0.400000 0.166667 2.000000 + -0.400000 -0.400000 0.166667 2.000000 + -0.200000 -0.400000 0.166667 2.000000 + 0.000000 -0.200000 0.166667 2.000000 + 0.200000 -0.200000 0.166667 2.000000 + 0.400000 -0.200000 0.166667 2.000000 + -0.400000 -0.200000 0.166667 2.000000 + -0.200000 -0.200000 0.166667 2.000000 + 0.000000 0.000000 0.333333 2.000000 + 0.200000 0.000000 0.333333 2.000000 + 0.400000 0.000000 0.333333 2.000000 + -0.400000 0.000000 0.333333 2.000000 + -0.200000 0.000000 0.333333 2.000000 + 0.000000 0.200000 0.333333 2.000000 + 0.200000 0.200000 0.333333 2.000000 + 0.400000 0.200000 0.333333 2.000000 + -0.400000 0.200000 0.333333 2.000000 + -0.200000 0.200000 0.333333 2.000000 + 0.000000 0.400000 0.333333 2.000000 + 0.200000 0.400000 0.333333 2.000000 + 0.400000 0.400000 0.333333 2.000000 + -0.400000 0.400000 0.333333 2.000000 + -0.200000 0.400000 0.333333 2.000000 + 0.000000 -0.400000 0.333333 2.000000 + 0.200000 -0.400000 0.333333 2.000000 + 0.400000 -0.400000 0.333333 2.000000 + -0.400000 -0.400000 0.333333 2.000000 + -0.200000 -0.400000 0.333333 2.000000 + 0.000000 -0.200000 0.333333 2.000000 + 0.200000 -0.200000 0.333333 2.000000 + 0.400000 -0.200000 0.333333 2.000000 + -0.400000 -0.200000 0.333333 2.000000 + -0.200000 -0.200000 0.333333 2.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.200000 0.000000 0.500000 2.000000 + 0.400000 0.000000 0.500000 2.000000 + 0.000000 0.200000 0.500000 2.000000 + 0.200000 0.200000 0.500000 2.000000 + 0.400000 0.200000 0.500000 2.000000 + -0.400000 0.200000 0.500000 2.000000 + -0.200000 0.200000 0.500000 2.000000 + 0.000000 0.400000 0.500000 2.000000 + 0.200000 0.400000 0.500000 2.000000 + 0.400000 0.400000 0.500000 2.000000 + -0.400000 0.400000 0.500000 2.000000 + -0.200000 0.400000 0.500000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.000000 0.032578 0.023371 2.000000 + 0.000000 0.065156 0.046742 2.000000 + 0.032966 0.000000 0.023371 2.000000 + 0.032966 0.032578 0.046742 2.000000 + 0.032966 0.065156 0.070114 2.000000 + 0.032966 -0.065156 -0.023371 2.000000 + 0.032966 -0.032578 0.000000 2.000000 + 0.065932 0.000000 0.046742 2.000000 + 0.065932 0.032578 0.070114 2.000000 + 0.065932 0.065156 0.093485 2.000000 + 0.065932 -0.065156 0.000000 2.000000 + 0.065932 -0.032578 0.023371 2.000000 + 0.027472 0.027148 0.000000 2.000000 + 0.027472 0.059726 0.023371 2.000000 + 0.027472 0.092304 0.046742 2.000000 + 0.027472 -0.038008 -0.046742 2.000000 + 0.027472 -0.005430 -0.023371 2.000000 + 0.060438 0.027148 0.023371 2.000000 + 0.060438 0.059726 0.046742 2.000000 + 0.060438 0.092304 0.070114 2.000000 + 0.060438 -0.038008 -0.023371 2.000000 + 0.060438 -0.005430 0.000000 2.000000 + 0.093404 0.027148 0.046742 2.000000 + 0.093404 0.059726 0.070114 2.000000 + 0.093404 0.092304 0.093485 2.000000 + 0.093404 -0.038008 0.000000 2.000000 + 0.093404 -0.005430 0.023371 2.000000 + -0.038461 0.027148 -0.046742 2.000000 + -0.038461 0.059726 -0.023371 2.000000 + -0.038461 0.092304 0.000000 2.000000 + -0.038461 -0.038008 -0.093485 2.000000 + -0.038461 -0.005430 -0.070114 2.000000 + -0.005494 0.027148 -0.023371 2.000000 + -0.005494 0.059726 0.000000 2.000000 + -0.005494 0.092304 0.023371 2.000000 + -0.005494 -0.038008 -0.070114 2.000000 + -0.005494 -0.005430 -0.046742 2.000000 + 0.054944 0.054297 0.000000 2.000000 + 0.054944 0.086874 0.023371 2.000000 + 0.054944 0.119452 0.046742 2.000000 + 0.054944 -0.010859 -0.046742 2.000000 + 0.054944 0.021719 -0.023371 2.000000 + 0.087910 0.054297 0.023371 2.000000 + 0.087910 0.086874 0.046742 2.000000 + 0.087910 0.119452 0.070114 2.000000 + 0.087910 -0.010859 -0.023371 2.000000 + 0.087910 0.021719 0.000000 2.000000 + 0.120876 0.054297 0.046742 2.000000 + 0.120876 0.086874 0.070114 2.000000 + 0.120876 0.119452 0.093485 2.000000 + 0.120876 -0.010859 0.000000 2.000000 + 0.120876 0.021719 0.023371 2.000000 + -0.010989 0.054297 -0.046742 2.000000 + -0.010989 0.086874 -0.023371 2.000000 + -0.010989 0.119452 0.000000 2.000000 + -0.010989 -0.010859 -0.093485 2.000000 + -0.010989 0.021719 -0.070114 2.000000 + 0.021977 0.054297 -0.023371 2.000000 + 0.021977 0.086874 0.000000 2.000000 + 0.021977 0.119452 0.023371 2.000000 + 0.021977 -0.010859 -0.070114 2.000000 + 0.021977 0.021719 -0.046742 2.000000 + 0.082415 0.081445 0.000000 1.000000 + 0.082415 0.114023 0.023371 2.000000 + 0.082415 0.146601 0.046742 2.000000 + 0.115382 0.081445 0.023371 2.000000 + 0.115382 0.114023 0.046742 2.000000 + 0.115382 0.146601 0.070114 2.000000 + 0.115382 0.016289 -0.023371 2.000000 + 0.115382 0.048867 0.000000 2.000000 + 0.148348 0.081445 0.046742 2.000000 + 0.148348 0.114023 0.070114 2.000000 + 0.148348 0.146601 0.093485 2.000000 + 0.148348 0.016289 0.000000 2.000000 + 0.148348 0.048867 0.023371 2.000000 + + WARNING: full set of k-points will be restricted to regular points only. + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 150 k-points in 1st BZ + the following 150 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 0.00666667 1 t-inv F + 0.200000 0.000000 0.000000 0.00666667 2 t-inv F + 0.400000 0.000000 0.000000 0.00666667 3 t-inv F + 0.000000 0.200000 0.000000 0.00666667 4 t-inv F + 0.200000 0.200000 0.000000 0.00666667 5 t-inv F + 0.400000 0.200000 0.000000 0.00666667 6 t-inv F + -0.400000 0.200000 0.000000 0.00666667 7 t-inv F + -0.200000 0.200000 0.000000 0.00666667 8 t-inv F + 0.000000 0.400000 0.000000 0.00666667 9 t-inv F + 0.200000 0.400000 0.000000 0.00666667 10 t-inv F + 0.400000 0.400000 0.000000 0.00666667 11 t-inv F + -0.400000 0.400000 0.000000 0.00666667 12 t-inv F + -0.200000 0.400000 0.000000 0.00666667 13 t-inv F + 0.000000 0.000000 0.166667 0.00666667 14 t-inv F + 0.200000 0.000000 0.166667 0.00666667 15 t-inv F + 0.400000 0.000000 0.166667 0.00666667 16 t-inv F + -0.400000 0.000000 0.166667 0.00666667 17 t-inv F + -0.200000 0.000000 0.166667 0.00666667 18 t-inv F + 0.000000 0.200000 0.166667 0.00666667 19 t-inv F + 0.200000 0.200000 0.166667 0.00666667 20 t-inv F + 0.400000 0.200000 0.166667 0.00666667 21 t-inv F + -0.400000 0.200000 0.166667 0.00666667 22 t-inv F + -0.200000 0.200000 0.166667 0.00666667 23 t-inv F + 0.000000 0.400000 0.166667 0.00666667 24 t-inv F + 0.200000 0.400000 0.166667 0.00666667 25 t-inv F + 0.400000 0.400000 0.166667 0.00666667 26 t-inv F + -0.400000 0.400000 0.166667 0.00666667 27 t-inv F + -0.200000 0.400000 0.166667 0.00666667 28 t-inv F + 0.000000 -0.400000 0.166667 0.00666667 29 t-inv F + 0.200000 -0.400000 0.166667 0.00666667 30 t-inv F + 0.400000 -0.400000 0.166667 0.00666667 31 t-inv F + -0.400000 -0.400000 0.166667 0.00666667 32 t-inv F + -0.200000 -0.400000 0.166667 0.00666667 33 t-inv F + 0.000000 -0.200000 0.166667 0.00666667 34 t-inv F + 0.200000 -0.200000 0.166667 0.00666667 35 t-inv F + 0.400000 -0.200000 0.166667 0.00666667 36 t-inv F + -0.400000 -0.200000 0.166667 0.00666667 37 t-inv F + -0.200000 -0.200000 0.166667 0.00666667 38 t-inv F + 0.000000 0.000000 0.333333 0.00666667 39 t-inv F + 0.200000 0.000000 0.333333 0.00666667 40 t-inv F + 0.400000 0.000000 0.333333 0.00666667 41 t-inv F + -0.400000 0.000000 0.333333 0.00666667 42 t-inv F + -0.200000 0.000000 0.333333 0.00666667 43 t-inv F + 0.000000 0.200000 0.333333 0.00666667 44 t-inv F + 0.200000 0.200000 0.333333 0.00666667 45 t-inv F + 0.400000 0.200000 0.333333 0.00666667 46 t-inv F + -0.400000 0.200000 0.333333 0.00666667 47 t-inv F + -0.200000 0.200000 0.333333 0.00666667 48 t-inv F + 0.000000 0.400000 0.333333 0.00666667 49 t-inv F + 0.200000 0.400000 0.333333 0.00666667 50 t-inv F + 0.400000 0.400000 0.333333 0.00666667 51 t-inv F + -0.400000 0.400000 0.333333 0.00666667 52 t-inv F + -0.200000 0.400000 0.333333 0.00666667 53 t-inv F + 0.000000 -0.400000 0.333333 0.00666667 54 t-inv F + 0.200000 -0.400000 0.333333 0.00666667 55 t-inv F + 0.400000 -0.400000 0.333333 0.00666667 56 t-inv F + -0.400000 -0.400000 0.333333 0.00666667 57 t-inv F + -0.200000 -0.400000 0.333333 0.00666667 58 t-inv F + 0.000000 -0.200000 0.333333 0.00666667 59 t-inv F + 0.200000 -0.200000 0.333333 0.00666667 60 t-inv F + 0.400000 -0.200000 0.333333 0.00666667 61 t-inv F + -0.400000 -0.200000 0.333333 0.00666667 62 t-inv F + -0.200000 -0.200000 0.333333 0.00666667 63 t-inv F + 0.000000 0.000000 0.500000 0.00666667 64 t-inv F + 0.200000 0.000000 0.500000 0.00666667 65 t-inv F + 0.400000 0.000000 0.500000 0.00666667 66 t-inv F + 0.000000 0.200000 0.500000 0.00666667 67 t-inv F + 0.200000 0.200000 0.500000 0.00666667 68 t-inv F + 0.400000 0.200000 0.500000 0.00666667 69 t-inv F + -0.400000 0.200000 0.500000 0.00666667 70 t-inv F + -0.200000 0.200000 0.500000 0.00666667 71 t-inv F + 0.000000 0.400000 0.500000 0.00666667 72 t-inv F + 0.200000 0.400000 0.500000 0.00666667 73 t-inv F + 0.400000 0.400000 0.500000 0.00666667 74 t-inv F + -0.400000 0.400000 0.500000 0.00666667 75 t-inv F + -0.200000 0.400000 0.500000 0.00666667 76 t-inv F + -0.200000 -0.000000 -0.000000 0.00666667 2 t-inv F + -0.400000 -0.000000 -0.000000 0.00666667 3 t-inv F + -0.000000 -0.200000 -0.000000 0.00666667 4 t-inv F + -0.200000 -0.200000 -0.000000 0.00666667 5 t-inv F + -0.400000 -0.200000 -0.000000 0.00666667 6 t-inv F + 0.400000 -0.200000 -0.000000 0.00666667 7 t-inv F + 0.200000 -0.200000 -0.000000 0.00666667 8 t-inv F + -0.000000 -0.400000 -0.000000 0.00666667 9 t-inv F + -0.200000 -0.400000 -0.000000 0.00666667 10 t-inv F + -0.400000 -0.400000 -0.000000 0.00666667 11 t-inv F + 0.400000 -0.400000 -0.000000 0.00666667 12 t-inv F + 0.200000 -0.400000 -0.000000 0.00666667 13 t-inv F + -0.000000 -0.000000 -0.166667 0.00666667 14 t-inv F + -0.200000 -0.000000 -0.166667 0.00666667 15 t-inv F + -0.400000 -0.000000 -0.166667 0.00666667 16 t-inv F + 0.400000 -0.000000 -0.166667 0.00666667 17 t-inv F + 0.200000 -0.000000 -0.166667 0.00666667 18 t-inv F + -0.000000 -0.200000 -0.166667 0.00666667 19 t-inv F + -0.200000 -0.200000 -0.166667 0.00666667 20 t-inv F + -0.400000 -0.200000 -0.166667 0.00666667 21 t-inv F + 0.400000 -0.200000 -0.166667 0.00666667 22 t-inv F + 0.200000 -0.200000 -0.166667 0.00666667 23 t-inv F + -0.000000 -0.400000 -0.166667 0.00666667 24 t-inv F + -0.200000 -0.400000 -0.166667 0.00666667 25 t-inv F + -0.400000 -0.400000 -0.166667 0.00666667 26 t-inv F + 0.400000 -0.400000 -0.166667 0.00666667 27 t-inv F + 0.200000 -0.400000 -0.166667 0.00666667 28 t-inv F + -0.000000 0.400000 -0.166667 0.00666667 29 t-inv F + -0.200000 0.400000 -0.166667 0.00666667 30 t-inv F + -0.400000 0.400000 -0.166667 0.00666667 31 t-inv F + 0.400000 0.400000 -0.166667 0.00666667 32 t-inv F + 0.200000 0.400000 -0.166667 0.00666667 33 t-inv F + -0.000000 0.200000 -0.166667 0.00666667 34 t-inv F + -0.200000 0.200000 -0.166667 0.00666667 35 t-inv F + -0.400000 0.200000 -0.166667 0.00666667 36 t-inv F + 0.400000 0.200000 -0.166667 0.00666667 37 t-inv F + 0.200000 0.200000 -0.166667 0.00666667 38 t-inv F + -0.000000 -0.000000 -0.333333 0.00666667 39 t-inv F + -0.200000 -0.000000 -0.333333 0.00666667 40 t-inv F + -0.400000 -0.000000 -0.333333 0.00666667 41 t-inv F + 0.400000 -0.000000 -0.333333 0.00666667 42 t-inv F + 0.200000 -0.000000 -0.333333 0.00666667 43 t-inv F + -0.000000 -0.200000 -0.333333 0.00666667 44 t-inv F + -0.200000 -0.200000 -0.333333 0.00666667 45 t-inv F + -0.400000 -0.200000 -0.333333 0.00666667 46 t-inv F + 0.400000 -0.200000 -0.333333 0.00666667 47 t-inv F + 0.200000 -0.200000 -0.333333 0.00666667 48 t-inv F + -0.000000 -0.400000 -0.333333 0.00666667 49 t-inv F + -0.200000 -0.400000 -0.333333 0.00666667 50 t-inv F + -0.400000 -0.400000 -0.333333 0.00666667 51 t-inv F + 0.400000 -0.400000 -0.333333 0.00666667 52 t-inv F + 0.200000 -0.400000 -0.333333 0.00666667 53 t-inv F + -0.000000 0.400000 -0.333333 0.00666667 54 t-inv F + -0.200000 0.400000 -0.333333 0.00666667 55 t-inv F + -0.400000 0.400000 -0.333333 0.00666667 56 t-inv F + 0.400000 0.400000 -0.333333 0.00666667 57 t-inv F + 0.200000 0.400000 -0.333333 0.00666667 58 t-inv F + -0.000000 0.200000 -0.333333 0.00666667 59 t-inv F + -0.200000 0.200000 -0.333333 0.00666667 60 t-inv F + -0.400000 0.200000 -0.333333 0.00666667 61 t-inv F + 0.400000 0.200000 -0.333333 0.00666667 62 t-inv F + 0.200000 0.200000 -0.333333 0.00666667 63 t-inv F + -0.200000 -0.000000 -0.500000 0.00666667 65 t-inv F + -0.400000 -0.000000 -0.500000 0.00666667 66 t-inv F + -0.000000 -0.200000 -0.500000 0.00666667 67 t-inv F + -0.200000 -0.200000 -0.500000 0.00666667 68 t-inv F + -0.400000 -0.200000 -0.500000 0.00666667 69 t-inv F + 0.400000 -0.200000 -0.500000 0.00666667 70 t-inv F + 0.200000 -0.200000 -0.500000 0.00666667 71 t-inv F + -0.000000 -0.400000 -0.500000 0.00666667 72 t-inv F + -0.200000 -0.400000 -0.500000 0.00666667 73 t-inv F + -0.400000 -0.400000 -0.500000 0.00666667 74 t-inv F + 0.400000 -0.400000 -0.500000 0.00666667 75 t-inv F + 0.200000 -0.400000 -0.500000 0.00666667 76 t-inv F + ----------------------------------------------------------------------------- +| | +| 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 !!! | +| | +| The number of bands has been changed from the values supplied in | +| the INCAR file. This is a result of running the parallel version. | +| The orbitals not found in the WAVECAR file will be initialized with | +| random numbers, which is usually adequate. For correlated | +| calculations, however, you should redo the groundstate calculation. | +| I found NBANDS = 56. Now, NBANDS = 64. | +| | + ----------------------------------------------------------------------------- + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 76 k-points in BZ NKDIM = 150 number of bands NBANDS= 64 + number of dos NEDOS = 301 number of ions NIONS = 10 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 157464 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 62043 + dimension x,y,z NGX = 54 NGY = 54 NGZ = 54 + dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108 + support grid NGXF= 108 NGYF= 108 NGZF= 108 + ions per type = 2 2 6 + NGX,Y,Z is equivalent to a cutoff of 14.77, 14.77, 14.77 a.u. + NGXF,Y,Z is equivalent to a cutoff of 29.54, 29.54, 29.54 a.u. + + SYSTEM = unknown system + POSCAR = Ba2 Pb2 O6 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 1 job : 0-new 1-cont 2-samecut + ICHARG = 0 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 = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 680.0 eV 49.98 Ry 7.07 a.u. 12.92 12.92 12.92*2*pi/ulx,y,z + ENINI = 680.0 initial cutoff + ENAUG = 1360.0 eV augmentation charge cutoff + NELM = 200; NELMIN= 2; NELMDL= 0 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F 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 = 0.00000 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 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 = 0 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 3 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= -0.844E-27a.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 = 137.33207.20 16.00 + Ionic Valenz + ZVAL = 10.00 14.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 + NELECT = 84.0000 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; METHOD = LEGACY + ISMEAR = -5; 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 = 1 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 = 0.39E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 15.94 107.54 + Fermi-wavevector in a.u.,A,eV,Ry = 1.322429 2.499028 23.794119 1.748818 + Thomas-Fermi vector in A = 2.452111 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = T write CHGCAR + LVTOT = T write LOCPOT, total local potential + LVHAR = F 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 = PE GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 1 reduce k-point grid by + NKREDY = 1 reduce k-point grid by + NKREDZ = 1 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel + NBANDSGWLOW= 1 first orbital included in HF term + NBLOCK_FOCK= 64 blocking factor in FOCK_ACC + + 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 + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + 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 + Kerker-like mixing scheme + using additional bands 22 + reciprocal 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) + Fermi weights with tetrahedron method with Bloechl corrections + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 680.00 + volume of cell : 159.36 + direct lattice vectors reciprocal lattice vectors + -3.033410980 3.069564745 4.278767247 0.000000000 0.162889543 0.116856088 + 3.033410980 -3.069564745 4.278767247 0.164830946 0.000000000 0.116856088 + 3.033410980 3.069564745 -4.278767247 0.164830946 0.162889543 -0.000000000 + + length of vectors + 6.077142343 6.077142343 6.077142343 0.200470318 0.202050949 0.231737446 + + + + old parameters found on file WAVECAR: + energy-cutoff : 680.00 + volume of cell : 157.71 + direct lattice vectors reciprocal lattice vectors + -3.016775197 3.060800329 4.270037281 -0.000000000 0.163355968 0.117094996 + 3.016775197 -3.060800329 4.270037281 0.165739894 -0.000000000 0.117094996 + 3.016775197 3.060800329 -4.270037281 0.165739894 0.163355968 -0.000000000 + + length of vectors + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 0.007 + 0.00000000 0.03257791 0.02337122 0.013 + 0.00000000 0.06515582 0.04674244 0.013 + 0.03296619 0.00000000 0.02337122 0.013 + 0.03296619 0.03257791 0.04674244 0.013 + 0.03296619 0.06515582 0.07011365 0.013 + 0.03296619 -0.06515582 -0.02337122 0.013 + 0.03296619 -0.03257791 0.00000000 0.013 + 0.06593238 0.00000000 0.04674244 0.013 + 0.06593238 0.03257791 0.07011365 0.013 + 0.06593238 0.06515582 0.09348487 0.013 + 0.06593238 -0.06515582 0.00000000 0.013 + 0.06593238 -0.03257791 0.02337122 0.013 + 0.02747182 0.02714826 0.00000000 0.013 + 0.02747182 0.05972617 0.02337122 0.013 + 0.02747182 0.09230407 0.04674244 0.013 + 0.02747182 -0.03800756 -0.04674244 0.013 + 0.02747182 -0.00542965 -0.02337122 0.013 + 0.06043801 0.02714826 0.02337122 0.013 + 0.06043801 0.05972617 0.04674244 0.013 + 0.06043801 0.09230407 0.07011365 0.013 + 0.06043801 -0.03800756 -0.02337122 0.013 + 0.06043801 -0.00542965 0.00000000 0.013 + 0.09340420 0.02714826 0.04674244 0.013 + 0.09340420 0.05972617 0.07011365 0.013 + 0.09340420 0.09230407 0.09348487 0.013 + 0.09340420 -0.03800756 0.00000000 0.013 + 0.09340420 -0.00542965 0.02337122 0.013 + -0.03846055 0.02714826 -0.04674244 0.013 + -0.03846055 0.05972617 -0.02337122 0.013 + -0.03846055 0.09230407 0.00000000 0.013 + -0.03846055 -0.03800756 -0.09348487 0.013 + -0.03846055 -0.00542965 -0.07011365 0.013 + -0.00549436 0.02714826 -0.02337122 0.013 + -0.00549436 0.05972617 0.00000000 0.013 + -0.00549436 0.09230407 0.02337122 0.013 + -0.00549436 -0.03800756 -0.07011365 0.013 + -0.00549436 -0.00542965 -0.04674244 0.013 + 0.05494365 0.05429651 0.00000000 0.013 + 0.05494365 0.08687442 0.02337122 0.013 + 0.05494365 0.11945233 0.04674244 0.013 + 0.05494365 -0.01085930 -0.04674244 0.013 + 0.05494365 0.02171861 -0.02337122 0.013 + 0.08790984 0.05429651 0.02337122 0.013 + 0.08790984 0.08687442 0.04674244 0.013 + 0.08790984 0.11945233 0.07011365 0.013 + 0.08790984 -0.01085930 -0.02337122 0.013 + 0.08790984 0.02171861 0.00000000 0.013 + 0.12087603 0.05429651 0.04674244 0.013 + 0.12087603 0.08687442 0.07011365 0.013 + 0.12087603 0.11945233 0.09348487 0.013 + 0.12087603 -0.01085930 0.00000000 0.013 + 0.12087603 0.02171861 0.02337122 0.013 + -0.01098873 0.05429651 -0.04674244 0.013 + -0.01098873 0.08687442 -0.02337122 0.013 + -0.01098873 0.11945233 0.00000000 0.013 + -0.01098873 -0.01085930 -0.09348487 0.013 + -0.01098873 0.02171861 -0.07011365 0.013 + 0.02197746 0.05429651 -0.02337122 0.013 + 0.02197746 0.08687442 0.00000000 0.013 + 0.02197746 0.11945233 0.02337122 0.013 + 0.02197746 -0.01085930 -0.07011365 0.013 + 0.02197746 0.02171861 -0.04674244 0.013 + 0.08241547 0.08144477 0.00000000 0.007 + 0.08241547 0.11402268 0.02337122 0.013 + 0.08241547 0.14660059 0.04674244 0.013 + 0.11538166 0.08144477 0.02337122 0.013 + 0.11538166 0.11402268 0.04674244 0.013 + 0.11538166 0.14660059 0.07011365 0.013 + 0.11538166 0.01628895 -0.02337122 0.013 + 0.11538166 0.04886686 0.00000000 0.013 + 0.14834785 0.08144477 0.04674244 0.013 + 0.14834785 0.11402268 0.07011365 0.013 + 0.14834785 0.14660059 0.09348487 0.013 + 0.14834785 0.01628895 0.00000000 0.013 + 0.14834785 0.04886686 0.02337122 0.013 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 0.007 + 0.20000000 0.00000000 0.00000000 0.013 + 0.40000000 0.00000000 0.00000000 0.013 + 0.00000000 0.20000000 0.00000000 0.013 + 0.20000000 0.20000000 0.00000000 0.013 + 0.40000000 0.20000000 0.00000000 0.013 + -0.40000000 0.20000000 0.00000000 0.013 + -0.20000000 0.20000000 0.00000000 0.013 + 0.00000000 0.40000000 0.00000000 0.013 + 0.20000000 0.40000000 0.00000000 0.013 + 0.40000000 0.40000000 0.00000000 0.013 + -0.40000000 0.40000000 0.00000000 0.013 + -0.20000000 0.40000000 0.00000000 0.013 + 0.00000000 0.00000000 0.16666667 0.013 + 0.20000000 0.00000000 0.16666667 0.013 + 0.40000000 0.00000000 0.16666667 0.013 + -0.40000000 0.00000000 0.16666667 0.013 + -0.20000000 0.00000000 0.16666667 0.013 + 0.00000000 0.20000000 0.16666667 0.013 + 0.20000000 0.20000000 0.16666667 0.013 + 0.40000000 0.20000000 0.16666667 0.013 + -0.40000000 0.20000000 0.16666667 0.013 + -0.20000000 0.20000000 0.16666667 0.013 + 0.00000000 0.40000000 0.16666667 0.013 + 0.20000000 0.40000000 0.16666667 0.013 + 0.40000000 0.40000000 0.16666667 0.013 + -0.40000000 0.40000000 0.16666667 0.013 + -0.20000000 0.40000000 0.16666667 0.013 + 0.00000000 -0.40000000 0.16666667 0.013 + 0.20000000 -0.40000000 0.16666667 0.013 + 0.40000000 -0.40000000 0.16666667 0.013 + -0.40000000 -0.40000000 0.16666667 0.013 + -0.20000000 -0.40000000 0.16666667 0.013 + 0.00000000 -0.20000000 0.16666667 0.013 + 0.20000000 -0.20000000 0.16666667 0.013 + 0.40000000 -0.20000000 0.16666667 0.013 + -0.40000000 -0.20000000 0.16666667 0.013 + -0.20000000 -0.20000000 0.16666667 0.013 + 0.00000000 0.00000000 0.33333333 0.013 + 0.20000000 0.00000000 0.33333333 0.013 + 0.40000000 0.00000000 0.33333333 0.013 + -0.40000000 0.00000000 0.33333333 0.013 + -0.20000000 0.00000000 0.33333333 0.013 + 0.00000000 0.20000000 0.33333333 0.013 + 0.20000000 0.20000000 0.33333333 0.013 + 0.40000000 0.20000000 0.33333333 0.013 + -0.40000000 0.20000000 0.33333333 0.013 + -0.20000000 0.20000000 0.33333333 0.013 + 0.00000000 0.40000000 0.33333333 0.013 + 0.20000000 0.40000000 0.33333333 0.013 + 0.40000000 0.40000000 0.33333333 0.013 + -0.40000000 0.40000000 0.33333333 0.013 + -0.20000000 0.40000000 0.33333333 0.013 + 0.00000000 -0.40000000 0.33333333 0.013 + 0.20000000 -0.40000000 0.33333333 0.013 + 0.40000000 -0.40000000 0.33333333 0.013 + -0.40000000 -0.40000000 0.33333333 0.013 + -0.20000000 -0.40000000 0.33333333 0.013 + 0.00000000 -0.20000000 0.33333333 0.013 + 0.20000000 -0.20000000 0.33333333 0.013 + 0.40000000 -0.20000000 0.33333333 0.013 + -0.40000000 -0.20000000 0.33333333 0.013 + -0.20000000 -0.20000000 0.33333333 0.013 + 0.00000000 0.00000000 0.50000000 0.007 + 0.20000000 0.00000000 0.50000000 0.013 + 0.40000000 0.00000000 0.50000000 0.013 + 0.00000000 0.20000000 0.50000000 0.013 + 0.20000000 0.20000000 0.50000000 0.013 + 0.40000000 0.20000000 0.50000000 0.013 + -0.40000000 0.20000000 0.50000000 0.013 + -0.20000000 0.20000000 0.50000000 0.013 + 0.00000000 0.40000000 0.50000000 0.013 + 0.20000000 0.40000000 0.50000000 0.013 + 0.40000000 0.40000000 0.50000000 0.013 + -0.40000000 0.40000000 0.50000000 0.013 + -0.20000000 0.40000000 0.50000000 0.013 + + position of ions in fractional coordinates (direct lattice) + 0.75402017 0.75000000 0.00402017 + 0.24597983 0.25000000 0.99597983 + 0.50000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.50000000 + 0.21507821 0.71507821 0.00000000 + 0.31293329 0.75000000 0.56293329 + 0.68706671 0.25000000 0.43706671 + 0.21507821 0.21507821 0.50000000 + 0.78492179 0.28492179 0.00000000 + 0.78492179 0.78492179 0.50000000 + + position of ions in cartesian coordinates (Angst): + -0.00000000 0.02468033 6.41815087 + 3.03341098 3.04488441 -2.13938362 + 0.00000000 3.06956474 0.00000000 + 3.03341098 0.00000000 0.00000000 + 1.51670549 -1.53478237 3.97992281 + 3.03341098 0.38635563 2.13938362 + -0.00000000 2.68320911 2.13938362 + 1.51670549 1.53478237 -0.29884443 + -1.51670549 1.53478237 4.57761168 + 1.51670549 1.53478237 4.57761168 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 6399 + k-point 2 : 0.2000 0.0000 0.0000 plane waves: 6402 + k-point 3 : 0.4000 0.0000 0.0000 plane waves: 6423 + k-point 4 : 0.0000 0.2000 0.0000 plane waves: 6405 + k-point 5 : 0.2000 0.2000 0.0000 plane waves: 6413 + k-point 6 : 0.4000 0.2000 0.0000 plane waves: 6416 + k-point 7 : -0.4000 0.2000 0.0000 plane waves: 6406 + k-point 8 : -0.2000 0.2000 0.0000 plane waves: 6401 + k-point 9 : 0.0000 0.4000 0.0000 plane waves: 6405 + k-point 10 : 0.2000 0.4000 0.0000 plane waves: 6424 + k-point 11 : 0.4000 0.4000 0.0000 plane waves: 6436 + k-point 12 : -0.4000 0.4000 0.0000 plane waves: 6417 + k-point 13 : -0.2000 0.4000 0.0000 plane waves: 6402 + k-point 14 : 0.0000 0.0000 0.1667 plane waves: 6408 + k-point 15 : 0.2000 0.0000 0.1667 plane waves: 6409 + k-point 16 : 0.4000 0.0000 0.1667 plane waves: 6419 + k-point 17 : -0.4000 0.0000 0.1667 plane waves: 6405 + k-point 18 : -0.2000 0.0000 0.1667 plane waves: 6396 + k-point 19 : 0.0000 0.2000 0.1667 plane waves: 6396 + k-point 20 : 0.2000 0.2000 0.1667 plane waves: 6423 + k-point 21 : 0.4000 0.2000 0.1667 plane waves: 6440 + k-point 22 : -0.4000 0.2000 0.1667 plane waves: 6403 + k-point 23 : -0.2000 0.2000 0.1667 plane waves: 6407 + k-point 24 : 0.0000 0.4000 0.1667 plane waves: 6426 + k-point 25 : 0.2000 0.4000 0.1667 plane waves: 6423 + k-point 26 : 0.4000 0.4000 0.1667 plane waves: 6440 + k-point 27 : -0.4000 0.4000 0.1667 plane waves: 6433 + k-point 28 : -0.2000 0.4000 0.1667 plane waves: 6415 + k-point 29 : 0.0000-0.4000 0.1667 plane waves: 6408 + k-point 30 : 0.2000-0.4000 0.1667 plane waves: 6412 + k-point 31 : 0.4000-0.4000 0.1667 plane waves: 6417 + k-point 32 : -0.4000-0.4000 0.1667 plane waves: 6442 + k-point 33 : -0.2000-0.4000 0.1667 plane waves: 6406 + k-point 34 : 0.0000-0.2000 0.1667 plane waves: 6403 + k-point 35 : 0.2000-0.2000 0.1667 plane waves: 6398 + k-point 36 : 0.4000-0.2000 0.1667 plane waves: 6416 + k-point 37 : -0.4000-0.2000 0.1667 plane waves: 6418 + k-point 38 : -0.2000-0.2000 0.1667 plane waves: 6404 + k-point 39 : 0.0000 0.0000 0.3333 plane waves: 6406 + k-point 40 : 0.2000 0.0000 0.3333 plane waves: 6432 + k-point 41 : 0.4000 0.0000 0.3333 plane waves: 6423 + k-point 42 : -0.4000 0.0000 0.3333 plane waves: 6403 + k-point 43 : -0.2000 0.0000 0.3333 plane waves: 6410 + k-point 44 : 0.0000 0.2000 0.3333 plane waves: 6430 + k-point 45 : 0.2000 0.2000 0.3333 plane waves: 6435 + k-point 46 : 0.4000 0.2000 0.3333 plane waves: 6427 + k-point 47 : -0.4000 0.2000 0.3333 plane waves: 6414 + k-point 48 : -0.2000 0.2000 0.3333 plane waves: 6416 + k-point 49 : 0.0000 0.4000 0.3333 plane waves: 6431 + k-point 50 : 0.2000 0.4000 0.3333 plane waves: 6424 + k-point 51 : 0.4000 0.4000 0.3333 plane waves: 6441 + k-point 52 : -0.4000 0.4000 0.3333 plane waves: 6407 + k-point 53 : -0.2000 0.4000 0.3333 plane waves: 6426 + k-point 54 : 0.0000-0.4000 0.3333 plane waves: 6415 + k-point 55 : 0.2000-0.4000 0.3333 plane waves: 6418 + k-point 56 : 0.4000-0.4000 0.3333 plane waves: 6430 + k-point 57 : -0.4000-0.4000 0.3333 plane waves: 6410 + k-point 58 : -0.2000-0.4000 0.3333 plane waves: 6415 + k-point 59 : 0.0000-0.2000 0.3333 plane waves: 6399 + k-point 60 : 0.2000-0.2000 0.3333 plane waves: 6421 + k-point 61 : 0.4000-0.2000 0.3333 plane waves: 6431 + k-point 62 : -0.4000-0.2000 0.3333 plane waves: 6403 + k-point 63 : -0.2000-0.2000 0.3333 plane waves: 6409 + k-point 64 : 0.0000 0.0000 0.5000 plane waves: 6412 + k-point 65 : 0.2000 0.0000 0.5000 plane waves: 6424 + k-point 66 : 0.4000 0.0000 0.5000 plane waves: 6419 + k-point 67 : 0.0000 0.2000 0.5000 plane waves: 6424 + k-point 68 : 0.2000 0.2000 0.5000 plane waves: 6419 + k-point 69 : 0.4000 0.2000 0.5000 plane waves: 6410 + k-point 70 : -0.4000 0.2000 0.5000 plane waves: 6423 + k-point 71 : -0.2000 0.2000 0.5000 plane waves: 6434 + k-point 72 : 0.0000 0.4000 0.5000 plane waves: 6408 + k-point 73 : 0.2000 0.4000 0.5000 plane waves: 6424 + k-point 74 : 0.4000 0.4000 0.5000 plane waves: 6409 + k-point 75 : -0.4000 0.4000 0.5000 plane waves: 6429 + k-point 76 : -0.2000 0.4000 0.5000 plane waves: 6427 + + maximum and minimum number of plane-waves per node : 843 744 + + maximum number of plane-waves: 6442 + maximum index in each direction: + IXMAX= 13 IYMAX= 13 IZMAX= 12 + IXMIN= -13 IYMIN= -13 IZMIN= -13 + + + 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) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 28; NGY = 28; NGZ = 28 + + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.646 (default was 1.219) + energy cutoff for augmentation 2720.0 + for species 2 augmentation radius 1.558 (default was 1.154) + energy cutoff for augmentation 2720.0 + for species 3 augmentation radius 0.974 (default was 0.722) + energy cutoff for augmentation 2720.0 + + real space projection operators: + total allocation : 2081.70 KBytes + max/ min on nodes : 296.14 222.12 + + Maximum index for augmentation-charges in exchange 432 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 72129. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 28505. kBytes + fftplans : 1213. kBytes + grid : 2687. kBytes + one-center: 62. kBytes + HF : 129. kBytes + nonlr-proj: 817. kBytes + wavefun : 8716. kBytes + + INWAV: cpu time 1.3545: real time 1.3562 + charge density for first step will be calculated from the start-wavefunctions + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 1523 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + initial charge from wavefunction + First call to EWALD: gamma= 0.327 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0013: real time 0.0013 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0531: real time 0.0532 + SETDIJ: cpu time 1.7430: real time 1.7435 + EDDAV: cpu time 1385.2018: real time 1386.1053 + BZINTS: Fermi energy: 2.540293; 84.000000 electrons + Band energy:-0.654312E+03; BLOECHL correction: 0.000000 + DOS: cpu time 0.1100: real time 0.1100 + CHARGE: cpu time 0.3837: real time 0.3844 + MIXING: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 1387.4923: real time 1388.3971 + + eigenvalue-minimisations : 20816 + total energy-change (2. order) :-0.7097782E+02 (-0.1433890E+00) + number of electron 83.9999999 magnetization 0.0000000 + augmentation part 12.5589316 magnetization 0.0001168 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 473.43372069 + Ewald energy TEWEN = -5905.69572985 + -Hartree energ DENC = -1767.73794666 + -exchange EXHF = 213.97890347 + -V(xc)+E(xc) XCENC = 229.64573109 + PAW double counting = 7402.05825682 -7362.43476705 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -654.31225111 + atomic energy EATOM = 7300.08626606 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -70.97781655 eV + + energy without entropy = -70.97781655 energy(sigma->0) = -70.97781655 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + POTLOK: cpu time 0.0654: real time 0.0820 + SETDIJ: cpu time 1.7831: real time 1.7834 + EDDAV: cpu time 1362.0981: real time 1362.9716 + BZINTS: Fermi energy: 2.598372; 84.000000 electrons + Band energy:-0.656018E+03; BLOECHL correction: 0.000000 + DOS: cpu time 0.1154: real time 0.1157 + CHARGE: cpu time 0.3879: real time 0.3880 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 1364.4503: real time 1365.3411 + + eigenvalue-minimisations : 23520 + total energy-change (2. order) :-0.2030451E-01 (-0.1366393E-01) + number of electron 83.9999999 magnetization -0.0000000 + augmentation part 12.5525495 magnetization -0.0000447 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 473.43372069 + Ewald energy TEWEN = -5905.69572985 + -Hartree energ DENC = -1766.38353937 + -exchange EXHF = 214.07528454 + -V(xc)+E(xc) XCENC = 229.56970860 + PAW double counting = 7437.61274339 -7397.67899836 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -656.01757676 + atomic energ \ No newline at end of file diff --git a/tests/files/vasp.auto_nbands b/tests/files/vasp.auto_nbands deleted file mode 100644 index 0b5f15c5..00000000 --- a/tests/files/vasp.auto_nbands +++ /dev/null @@ -1,19 +0,0 @@ ---- - -| | -| 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 !!! | -| | -| The number of bands has been changed from the values supplied in | -| the INCAR file. This is a result of running the parallel version. | -| The orbitals not found in the WAVECAR file will be initialized with | -| random numbers, which is usually adequate. For correlated | -| calculations, however, you should redo the groundstate calculation. | -| I found NBANDS = 4. Now, NBANDS = 64. | -| | - ---- diff --git a/tests/files/vasp.auto_nbands.gz b/tests/files/vasp.auto_nbands.gz new file mode 100644 index 00000000..33e6b11a Binary files /dev/null and b/tests/files/vasp.auto_nbands.gz differ diff --git a/tests/vasp/test_handlers.py b/tests/vasp/test_handlers.py index c97ab224..56a9b91a 100644 --- a/tests/vasp/test_handlers.py +++ b/tests/vasp/test_handlers.py @@ -599,12 +599,24 @@ def test_eddiag(self) -> None: def test_auto_nbands(self) -> None: shutil.copy("OUTCAR_auto_nbands", "OUTCAR") - handler = VaspErrorHandler("vasp.auto_nbands") + handler = VaspErrorHandler(zpath("vasp.auto_nbands")) handler.check() with pytest.warns(UserWarning, match="NBANDS seems to be too high"): dct = handler.correct() assert "auto_nbands" in dct["errors"] + def test_auto_nbands_bad_parallelization(self) -> None: + shutil.copy("OUTCAR_auto_nbands_parallel", "OUTCAR") + # hacky way to deal with custodian CI unzipping test files + Incar.from_file(zpath("INCAR.auto_nbands_parallel")).write_file("INCAR") + + handler = VaspErrorHandler(zpath("vasp.auto_nbands")) + handler.check() + with pytest.warns(UserWarning, match="setting was incompatible with your parallelization"): + dct = handler.correct() + assert "auto_nbands" in dct["errors"] + assert dct["actions"] == [{"dict": "INCAR", "action": {"_set": {"NBANDS": 64}}}] + class AliasingErrorHandlerTest(PymatgenTest): def setUp(self) -> None: