From 2b31fba947d4b7ed56225bf245ec90fd308d9927 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 9 May 2024 12:56:53 -0700 Subject: [PATCH] fix vasp io tests --- tests/files/large_sigma/OUTCAR | 4399 ++++++++++++++++++++++++++++++++ tests/vasp/test_io.py | 4 +- 2 files changed, 4401 insertions(+), 2 deletions(-) create mode 100644 tests/files/large_sigma/OUTCAR diff --git a/tests/files/large_sigma/OUTCAR b/tests/files/large_sigma/OUTCAR new file mode 100644 index 00000000..7fd76428 --- /dev/null +++ b/tests/files/large_sigma/OUTCAR @@ -0,0 +1,4399 @@ + vasp.6.4.2 20Jul23 (build Oct 18 2023 14:14:43) complex + + executed on LinuxIFC date 2024.05.09 11:39:43 + running 64 mpi-ranks, on 1 nodes + distrk: each k-point on 64 cores, 1 groups + distr: one band on NCORE= 8 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Fast + EDIFF = 0.0001 + ENCUT = 520 + IBRION = 2 + ISIF = 3 + ISMEAR = 0 + ISPIN = 2 + KPAR = 1 + LASPH = True + LCHARG = False + LORBIT = 11 + LREAL = Auto + LWAVE = False + MAGMOM = 2*0.6 + NCORE = 8 + NELM = 100 + NSW = 99 + PREC = Accurate + SIGMA = 0.11151018873740826 + + POTCAR: PAW_PBE Si 05Jan2001 + POTCAR: PAW_PBE Si 05Jan2001 + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = -.007 + RMAX = 2.944 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + QCUT = -4.246; QGAM = 8.493 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.900 + 0 .000 23 1.900 + 1 .000 23 1.900 + 1 .000 23 1.900 + 2 .000 7 1.900 + local pseudopotential read in + partial core-charges 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 + + ----------------------------------------------------------------------------- +| | +| ----> ADVICE to this user running VASP <---- | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real-space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore, set LREAL=.FALSE. in the INCAR file. | +| | + ----------------------------------------------------------------------------- + + 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 1.21 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 8 11.508 8.708 0.18E-04 0.44E-05 0.47E-08 + 0 8 11.508 106.241 0.70E-04 0.15E-03 0.51E-07 + 1 8 11.508 5.901 0.63E-05 0.23E-04 0.21E-07 + 1 8 11.508 73.241 0.15E-03 0.36E-04 0.79E-07 + PAW_PBE Si 05Jan2001 : + energy of atom 1 EATOM= -103.0669 + kinetic energy error for atom= 0.0005 (will be added to EATOM!!) + + + POSCAR: Si2 + 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 0.125 0.125 0.125- 2 2.38 2 2.38 2 2.38 2 2.38 + 2 0.875 0.875 0.875- 1 2.38 1 2.38 1 2.38 1 2.38 + + LATTYP: Found a face centered cubic cell. + ALAT = 5.5000000000 + + Lattice vectors: + + A1 = ( 0.0000000000, 2.7500000000, 2.7500000000) + A2 = ( 2.7500000000, 0.0000000000, 2.7500000000) + A3 = ( 2.7500000000, 2.7500000000, 0.0000000000) + + +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 + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry D_3d. + The point group associated with its full space group is O_h . + + +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 + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry D_3d. + The point group associated with its full space group is O_h . + + +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 + face centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 12 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The overall configuration has the point symmetry D_3d. + The point group associated with its full space group is O_h . + + + Subroutine INISYM returns: Found 48 space group operations + (whereof 12 operations are pure point group operations), + and found 1 'primitive' translations + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 41.5938 + + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.750000000 2.750000000 -0.181818182 0.181818182 0.181818182 + 2.750000000 0.000000000 2.750000000 0.181818182 -0.181818182 0.181818182 + 2.750000000 2.750000000 0.000000000 0.181818182 0.181818182 -0.181818182 + + length of vectors + 3.889087297 3.889087297 3.889087297 0.314918329 0.314918329 0.314918329 + + position of ions in fractional coordinates (direct lattice) + 0.125000000 0.125000000 0.125000000 + 0.875000000 0.875000000 0.875000000 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: pymatgen with grid density = 763 / numbe + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 7 7 7 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + -0.025974026 0.025974026 0.025974026 0.142857143 0.000000000 0.000000000 + 0.025974026 -0.025974026 0.025974026 0.000000000 0.142857143 0.000000000 + 0.025974026 0.025974026 -0.025974026 0.000000000 0.000000000 0.142857143 + + Length of vectors + 0.044988333 0.044988333 0.044988333 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 20 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.142857 0.000000 0.000000 8.000000 + 0.285714 0.000000 0.000000 8.000000 + 0.428571 0.000000 0.000000 8.000000 + 0.142857 0.142857 0.000000 6.000000 + 0.285714 0.142857 0.000000 24.000000 + 0.428571 0.142857 0.000000 24.000000 + -0.428571 0.142857 0.000000 24.000000 + -0.285714 0.142857 0.000000 24.000000 + -0.142857 0.142857 0.000000 12.000000 + 0.285714 0.285714 0.000000 6.000000 + 0.428571 0.285714 0.000000 24.000000 + -0.428571 0.285714 0.000000 24.000000 + -0.285714 0.285714 0.000000 12.000000 + 0.428571 0.428571 0.000000 6.000000 + -0.428571 0.428571 0.000000 12.000000 + 0.428571 0.285714 0.142857 24.000000 + -0.428571 0.285714 0.142857 48.000000 + -0.428571 0.428571 0.142857 24.000000 + -0.285714 0.428571 0.142857 24.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + -0.025974 0.025974 0.025974 8.000000 + -0.051948 0.051948 0.051948 8.000000 + -0.077922 0.077922 0.077922 8.000000 + 0.000000 0.000000 0.051948 6.000000 + -0.025974 0.025974 0.077922 24.000000 + -0.051948 0.051948 0.103896 24.000000 + 0.103896 -0.103896 -0.051948 24.000000 + 0.077922 -0.077922 -0.025974 24.000000 + 0.051948 -0.051948 0.000000 12.000000 + 0.000000 0.000000 0.103896 6.000000 + -0.025974 0.025974 0.129870 24.000000 + 0.129870 -0.129870 -0.025974 24.000000 + 0.103896 -0.103896 0.000000 12.000000 + 0.000000 0.000000 0.155844 6.000000 + 0.155844 -0.155844 0.000000 12.000000 + -0.000000 0.051948 0.103896 24.000000 + 0.155844 -0.103896 -0.051948 48.000000 + 0.181818 -0.129870 -0.025974 24.000000 + 0.155844 -0.103896 0.000000 24.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 20 k-points in BZ NKDIM = 20 number of bands NBANDS= 16 + number of dos NEDOS = 301 number of ions NIONS = 2 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 27000 + max r-space proj IRMAX = 4876 max aug-charges IRDMAX= 21901 + dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 + dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60 + support grid NGXF= 60 NGYF= 60 NGZF= 60 + ions per type = 2 + NGX,Y,Z is equivalent to a cutoff of 12.82, 12.82, 12.82 a.u. + NGXF,Y,Z is equivalent to a cutoff of 25.65, 25.65, 25.65 a.u. + + SYSTEM = unknown system + POSCAR = Si2 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura 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 = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 7.23 7.23 7.23*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 322.1 eV augmentation charge cutoff + NELM = 100; NELMIN= 2; 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 = -0.00025 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 99 number of steps for IOM + NBLOCK = 1; KBLOCK = 99 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= -0.346E-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 = 28.09 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 8.0000 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 = 0; SIGMA = 0.11 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 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 = 0.16E-05 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 20.80 140.34 + Fermi-wavevector in a.u.,A,eV,Ry = 0.944993 1.785779 12.150174 0.893013 + Thomas-Fermi vector in A = 2.072852 + + 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 = 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 + 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 + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before 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 12 + 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 = 0.11 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 41.59 + direct lattice vectors reciprocal lattice vectors + 0.000000000 2.750000000 2.750000000 -0.181818182 0.181818182 0.181818182 + 2.750000000 0.000000000 2.750000000 0.181818182 -0.181818182 0.181818182 + 2.750000000 2.750000000 0.000000000 0.181818182 0.181818182 -0.181818182 + + length of vectors + 3.889087297 3.889087297 3.889087297 0.314918329 0.314918329 0.314918329 + + + + k-points in units of 2pi/SCALE and weight: pymatgen with grid density = 763 / numbe + 0.00000000 0.00000000 0.00000000 0.003 + -0.02597403 0.02597403 0.02597403 0.023 + -0.05194805 0.05194805 0.05194805 0.023 + -0.07792208 0.07792208 0.07792208 0.023 + 0.00000000 0.00000000 0.05194805 0.017 + -0.02597403 0.02597403 0.07792208 0.070 + -0.05194805 0.05194805 0.10389610 0.070 + 0.10389610 -0.10389610 -0.05194805 0.070 + 0.07792208 -0.07792208 -0.02597403 0.070 + 0.05194805 -0.05194805 0.00000000 0.035 + 0.00000000 0.00000000 0.10389610 0.017 + -0.02597403 0.02597403 0.12987013 0.070 + 0.12987013 -0.12987013 -0.02597403 0.070 + 0.10389610 -0.10389610 0.00000000 0.035 + 0.00000000 0.00000000 0.15584416 0.017 + 0.15584416 -0.15584416 0.00000000 0.035 + -0.00000000 0.05194805 0.10389610 0.070 + 0.15584416 -0.10389610 -0.05194805 0.140 + 0.18181818 -0.12987013 -0.02597403 0.070 + 0.15584416 -0.10389610 0.00000000 0.070 + + k-points in reciprocal lattice and weights: pymatgen with grid density = 763 / numbe + 0.00000000 0.00000000 0.00000000 0.003 + 0.14285714 0.00000000 0.00000000 0.023 + 0.28571429 0.00000000 0.00000000 0.023 + 0.42857143 0.00000000 0.00000000 0.023 + 0.14285714 0.14285714 0.00000000 0.017 + 0.28571429 0.14285714 0.00000000 0.070 + 0.42857143 0.14285714 0.00000000 0.070 + -0.42857143 0.14285714 0.00000000 0.070 + -0.28571429 0.14285714 0.00000000 0.070 + -0.14285714 0.14285714 0.00000000 0.035 + 0.28571429 0.28571429 0.00000000 0.017 + 0.42857143 0.28571429 0.00000000 0.070 + -0.42857143 0.28571429 0.00000000 0.070 + -0.28571429 0.28571429 0.00000000 0.035 + 0.42857143 0.42857143 0.00000000 0.017 + -0.42857143 0.42857143 0.00000000 0.035 + 0.42857143 0.28571429 0.14285714 0.070 + -0.42857143 0.28571429 0.14285714 0.140 + -0.42857143 0.42857143 0.14285714 0.070 + -0.28571429 0.42857143 0.14285714 0.070 + + position of ions in fractional coordinates (direct lattice) + 0.12500000 0.12500000 0.12500000 + 0.87500000 0.87500000 0.87500000 + + position of ions in cartesian coordinates (Angst): + 0.68750000 0.68750000 0.68750000 + 4.81250000 4.81250000 4.81250000 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1139 + k-point 2 : 0.1429 0.0000 0.0000 plane waves: 1131 + k-point 3 : 0.2857 0.0000 0.0000 plane waves: 1119 + k-point 4 : 0.4286 0.0000 0.0000 plane waves: 1131 + k-point 5 : 0.1429 0.1429 0.0000 plane waves: 1130 + k-point 6 : 0.2857 0.1429 0.0000 plane waves: 1116 + k-point 7 : 0.4286 0.1429 0.0000 plane waves: 1123 + k-point 8 : -0.4286 0.1429 0.0000 plane waves: 1114 + k-point 9 : -0.2857 0.1429 0.0000 plane waves: 1120 + k-point 10 : -0.1429 0.1429 0.0000 plane waves: 1115 + k-point 11 : 0.2857 0.2857 0.0000 plane waves: 1106 + k-point 12 : 0.4286 0.2857 0.0000 plane waves: 1118 + k-point 13 : -0.4286 0.2857 0.0000 plane waves: 1121 + k-point 14 : -0.2857 0.2857 0.0000 plane waves: 1119 + k-point 15 : 0.4286 0.4286 0.0000 plane waves: 1110 + k-point 16 : -0.4286 0.4286 0.0000 plane waves: 1126 + k-point 17 : 0.4286 0.2857 0.1429 plane waves: 1117 + k-point 18 : -0.4286 0.2857 0.1429 plane waves: 1127 + k-point 19 : -0.4286 0.4286 0.1429 plane waves: 1118 + k-point 20 : -0.2857 0.4286 0.1429 plane waves: 1127 + + maximum and minimum number of plane-waves per node : 149 130 + + maximum number of plane-waves: 1139 + maximum index in each direction: + IXMAX= 7 IYMAX= 7 IZMAX= 7 + IXMIN= -7 IYMIN= -7 IZMIN= -7 + + + real space projection operators: + total allocation : 590.50 KBytes + max/ min on nodes : 87.25 39.88 + + + 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 31266. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 263. kBytes + fftplans : 246. kBytes + grid : 557. kBytes + one-center: 6. kBytes + wavefun : 194. kBytes + + INWAV: cpu time 0.0000: real time 0.0002 + Broyden mixing: mesh for mixing (old mesh) + NGX = 15 NGY = 15 NGZ = 15 + (NGX = 60 NGY = 60 NGZ = 60) + gives a total of 3375 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization 1.2000000 + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 638 + Maximum index for augmentation-charges 703 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.512 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0019: real time 0.0038 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0133: real time 0.0269 + SETDIJ: cpu time 0.1772: real time 0.3634 + EDDAV: cpu time 0.2074: real time 0.4079 + DOS: cpu time 0.0010: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 0.3989: real time 0.8004 + + eigenvalue-minimisations : 1280 + total energy-change (2. order) : 0.5442521E+01 (-0.2678243E+03) + number of electron 8.0000000 magnetization 1.2000000 + augmentation part 8.0000000 magnetization 1.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.23732084 + Ewald energy TEWEN = -225.65453461 + -Hartree energ DENC = -11.58535014 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.67198536 + PAW double counting = 65.91709927 -30.72587073 + entropy T*S EENTRO = -0.00275019 + eigenvalues EBANDS = 16.79588968 + atomic energy EATOM = 206.13270273 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 5.44252150 eV + + energy without entropy = 5.44527168 energy(sigma->0) = 5.44389659 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.2684: real time 0.5518 + DOS: cpu time 0.0009: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 0.2693: real time 0.5536 + + eigenvalue-minimisations : 1728 + total energy-change (2. order) :-0.1583258E+02 (-0.1534859E+02) + number of electron 8.0000000 magnetization 1.2000000 + augmentation part 8.0000000 magnetization 1.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.23732084 + Ewald energy TEWEN = -225.65453461 + -Hartree energ DENC = -11.58535014 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.67198536 + PAW double counting = 65.91709927 -30.72587073 + entropy T*S EENTRO = -0.00037087 + eigenvalues EBANDS = 0.96092958 + atomic energy EATOM = 206.13270273 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -10.39005928 eV + + energy without entropy = -10.38968841 energy(sigma->0) = -10.38987384 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.2452: real time 0.4869 + DOS: cpu time 0.0008: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 0.2460: real time 0.4885 + + eigenvalue-minimisations : 1584 + total energy-change (2. order) :-0.4205972E+00 (-0.4194706E+00) + number of electron 8.0000000 magnetization 1.2000000 + augmentation part 8.0000000 magnetization 1.2000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 3.23732084 + Ewald energy TEWEN = -225.65453461 + -Hartree energ DENC = -11.58535014 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -18.67198536 + PAW double counting = 65.91709927 -30.72587073 + entropy T*S EENTRO = -0.00011027 + eigenvalues EBANDS = 0.54007178 + atomic 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+ + + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 1.8446: real time 3.7561 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + + + total charge + +# of ion s p d tot +------------------------------------------ + 1 0.750 0.929 0.000 1.679 + 2 0.750 0.929 0.000 1.679 +-------------------------------------------------- +tot 1.499 1.858 0.000 3.357 + + + + magnetization (x) + +# of ion s p d tot +------------------------------------------ + 1 -0.000 -0.000 0.000 -0.000 + 2 -0.000 -0.000 0.000 -0.000 +-------------------------------------------------- +tot -0.000 -0.000 0.000 -0.000 + + + total amount of memory used by VASP MPI-rank0 31266. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 263. kBytes + fftplans : 246. kBytes + grid : 557. kBytes + one-center: 6. kBytes + wavefun : 194. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 9.141 + User time (sec): 5.949 + System time (sec): 3.192 + Elapsed time (sec): 18.865 + + Maximum memory used (kb): 180328. + Average memory used (kb): N/A + + Minor page faults: 42699 + Major page faults: 0 + Voluntary context switches: 1580 diff --git a/tests/vasp/test_io.py b/tests/vasp/test_io.py index 17389197..95ca8c6e 100644 --- a/tests/vasp/test_io.py +++ b/tests/vasp/test_io.py @@ -24,9 +24,9 @@ def test_load_outcar(self) -> None: assert len(tracked_lru_cache.cached_functions) == 1 def test_load_vasprun(self) -> None: - vr = load_vasprun(f"{TEST_FILES}/large_sigma/vasprun.xml") + vr = load_vasprun(f"{TEST_FILES}/large_sigma/vasprun.xml.1") assert vr is not None - vr2 = load_vasprun(f"{TEST_FILES}/large_sigma/vasprun.xml") + vr2 = load_vasprun(f"{TEST_FILES}/large_sigma/vasprun.xml.1") assert vr is vr2