diff --git a/tests/static/vasp_test_files/outcar_samples/OUTCAR_11 b/tests/static/vasp_test_files/outcar_samples/OUTCAR_11 new file mode 100644 index 00000000..d6380584 --- /dev/null +++ b/tests/static/vasp_test_files/outcar_samples/OUTCAR_11 @@ -0,0 +1,55602 @@ + vasp.6.4.0 14Feb23 (build Mar 08 2023 10:09:52) complex + + executed on LinuxIFC date 2025.08.21 17:03:49 + running 80 mpi-ranks, on 1 nodes + distrk: each k-point on 80 cores, 1 groups + distr: one band on NCORE= 1 cores, 80 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = calc_md_test + PREC = Accurate + ALGO = Fast + LREAL = .FALSE. + LWAVE = .FALSE. + LORBIT = 0 + ENCUT = 400 + SMASS = -3 + NSW = 10 + NBLOCK = 1 + POTIM = 1.0 + ISYM = 0 + LCHARG = .FALSE. + LVTOT = .FALSE. + + POTCAR: PAW_PBE Al 04Jan2001 + ----------------------------------------------------------------------------- +| | +| 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 !!! | +| | +| For optimal performance we recommend to set | +| NCORE = 2 up to number-of-cores-per-socket | +| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | +| This setting can greatly improve the performance of VASP for DFT. | +| The default, NCORE=1 might be grossly inefficient on modern | +| multi-core architectures or massively parallel machines. Do your | +| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | +| Unfortunately you need to use the default for GW and RPA | +| calculations (for HF NCORE is supported but not extensively tested | +| yet). | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Al 04Jan2001 + SHA256 = 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96 Al/POTCAR + COPYR = (c) Copyright 04Jan2001 Georg Kresse + COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul + COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. + VRHFIN =Al: s2p1 + LEXCH = PE + EATOM = 53.5387 eV, 3.9350 Ry + + TITEL = PAW_PBE Al 04Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 26.981; ZVAL = 3.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) + ENMAX = 240.300; ENMIN = 180.225 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 291.052 + DEXC = 0.000 + RMAX = 1.939 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.966 radius for radial grids + RDEPT = 1.856 core radius for aug-charge + + Atomic configuration + 6 entries + n l j E occ. + 1 0 0.50 -1511.1048 2.0000 + 2 0 0.50 -108.1629 2.0000 + 2 1 1.50 -69.6402 6.0000 + 3 0 0.50 -7.7528 2.0000 + 3 1 1.50 -2.7121 1.0000 + 3 2 2.50 -2.7212 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -7.7528455 23 1.900 + 0 -3.3096929 23 1.900 + 1 -2.7120682 23 1.900 + 1 13.6058260 23 1.900 + 2 -2.7211652 7 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 + + PAW_PBE Al 04Jan2001 : + energy of atom 1 EATOM= -53.5387 + kinetic energy error for atom= 0.0005 (will be added to EATOM!!) + + + POSCAR: Poscar file generated with pyiron + positions in cartesian coordinates + 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 0.000 0.000 0.000- 2 2.86 3 2.86 4 2.86 2 2.86 3 2.86 2 2.86 4 2.86 2 2.86 + 3 2.86 4 2.86 3 2.86 4 2.86 + 2 0.000 0.500 0.500- 1 2.86 3 2.86 4 2.86 1 2.86 4 2.86 1 2.86 3 2.86 1 2.86 + 3 2.86 4 2.86 4 2.86 3 2.86 + 3 0.500 0.000 0.500- 1 2.86 2 2.86 4 2.86 1 2.86 4 2.86 2 2.86 4 2.86 4 2.86 + 1 2.86 2 2.86 1 2.86 2 2.86 + 4 0.500 0.500 0.000- 1 2.86 2 2.86 3 2.86 2 2.86 3 2.86 1 2.86 3 2.86 3 2.86 + 1 2.86 2 2.86 2 2.86 1 2.86 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 66.4301 + + direct lattice vectors reciprocal lattice vectors + 4.050000000 0.000000000 0.000000000 0.246913580 0.000000000 0.000000000 + 0.000000000 4.050000000 0.000000000 0.000000000 0.246913580 0.000000000 + 0.000000000 0.000000000 4.050000000 0.000000000 0.000000000 0.246913580 + + length of vectors + 4.050000000 4.050000000 4.050000000 0.246913580 0.246913580 0.246913580 + + position of ions in fractional coordinates (direct lattice) + 0.000000000 0.000000000 0.000000000 + 0.000000000 0.500000000 0.500000000 + 0.500000000 0.000000000 0.500000000 + 0.500000000 0.500000000 0.000000000 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: Kpoints file generated with pyiron_atomi + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 5 5 5 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.049382716 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 + 0.000000000 0.049382716 0.000000000 0.000000000 0.200000000 0.000000000 + 0.000000000 0.000000000 0.049382716 0.000000000 0.000000000 0.200000000 + + Length of vectors + 0.049382716 0.049382716 0.049382716 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 63 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.200000 0.000000 0.000000 2.000000 + 0.000000 0.200000 0.000000 2.000000 + 0.000000 0.000000 0.200000 2.000000 + 0.400000 0.000000 0.000000 2.000000 + 0.000000 0.400000 0.000000 2.000000 + 0.000000 0.000000 0.400000 2.000000 + 0.200000 0.200000 0.000000 2.000000 + 0.000000 0.200000 0.200000 2.000000 + 0.200000 0.000000 0.200000 2.000000 + -0.200000 0.200000 0.000000 2.000000 + -0.200000 0.000000 0.200000 2.000000 + 0.000000 -0.200000 0.200000 2.000000 + 0.400000 0.200000 0.000000 2.000000 + 0.000000 0.400000 0.200000 2.000000 + 0.200000 0.000000 0.400000 2.000000 + -0.200000 0.400000 0.000000 2.000000 + -0.400000 0.000000 0.200000 2.000000 + 0.000000 0.200000 0.400000 2.000000 + 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-0.049383 0.049383 0.049383 2.000000 + -0.049383 -0.049383 0.049383 2.000000 + 0.049383 -0.049383 0.049383 2.000000 + 0.098765 0.049383 0.049383 2.000000 + 0.049383 0.098765 0.049383 2.000000 + 0.049383 0.049383 0.098765 2.000000 + -0.049383 0.098765 0.049383 2.000000 + -0.098765 0.049383 0.049383 2.000000 + -0.049383 0.049383 0.098765 2.000000 + -0.098765 -0.049383 0.049383 2.000000 + -0.049383 -0.098765 0.049383 2.000000 + -0.049383 -0.049383 0.098765 2.000000 + 0.049383 -0.098765 0.049383 2.000000 + 0.098765 -0.049383 0.049383 2.000000 + 0.049383 -0.049383 0.098765 2.000000 + 0.098765 0.098765 0.049383 2.000000 + 0.049383 0.098765 0.098765 2.000000 + 0.098765 0.049383 0.098765 2.000000 + -0.098765 0.098765 0.049383 2.000000 + -0.098765 0.049383 0.098765 2.000000 + -0.049383 0.098765 0.098765 2.000000 + -0.098765 -0.098765 0.049383 2.000000 + -0.049383 -0.098765 0.098765 2.000000 + -0.098765 -0.049383 0.098765 2.000000 + 0.098765 -0.098765 0.049383 2.000000 + 0.098765 -0.049383 0.098765 2.000000 + 0.049383 -0.098765 0.098765 2.000000 + 0.098765 0.098765 0.098765 2.000000 + -0.098765 0.098765 0.098765 2.000000 + -0.098765 -0.098765 0.098765 2.000000 + 0.098765 -0.098765 0.098765 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 63 k-points in BZ NKDIM = 63 number of bands NBANDS= 80 + number of dos NEDOS = 301 number of ions NIONS = 4 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 21952 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13059 + dimension x,y,z NGX = 28 NGY = 28 NGZ = 28 + dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56 + support grid NGXF= 56 NGYF= 56 NGZF= 56 + ions per type = 4 + NGX,Y,Z is equivalent to a cutoff of 11.49, 11.49, 11.49 a.u. + NGXF,Y,Z is equivalent to a cutoff of 22.99, 22.99, 22.99 a.u. + + SYSTEM = calc_md_test + POSCAR = Poscar file generated with pyiron + + 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 = 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. 6.60 6.60 6.60*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 291.1 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 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 + 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 = 0 stress and relaxation + IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 1.0000 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 = 0.63E+46 mass= -0.375E-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 = 26.98 + Ionic Valenz + ZVAL = 3.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 12.0000 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 = 1; SIGMA = 0.20 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 = 0.31E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 16.61 112.07 + Fermi-wavevector in a.u.,A,eV,Ry = 0.925437 1.748822 11.652489 0.856434 + Thomas-Fermi vector in A = 2.051291 + + 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 + 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 + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using a microcanonical ensemble + charge density and potential will be updated during run + non-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 74 + 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) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 66.43 + direct lattice vectors reciprocal lattice vectors + 4.050000000 0.000000000 0.000000000 0.246913580 0.000000000 0.000000000 + 0.000000000 4.050000000 0.000000000 0.000000000 0.246913580 0.000000000 + 0.000000000 0.000000000 4.050000000 0.000000000 0.000000000 0.246913580 + + length of vectors + 4.050000000 4.050000000 4.050000000 0.246913580 0.246913580 0.246913580 + + + + k-points in units of 2pi/SCALE and weight: Kpoints file generated with pyiron_atomi + 0.00000000 0.00000000 0.00000000 0.008 + 0.04938272 0.00000000 0.00000000 0.016 + 0.00000000 0.04938272 0.00000000 0.016 + 0.00000000 0.00000000 0.04938272 0.016 + 0.09876543 0.00000000 0.00000000 0.016 + 0.00000000 0.09876543 0.00000000 0.016 + 0.00000000 0.00000000 0.09876543 0.016 + 0.04938272 0.04938272 0.00000000 0.016 + 0.00000000 0.04938272 0.04938272 0.016 + 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1200 + k-point 29 : -0.4000 0.4000 0.0000 plane waves: 1200 + k-point 30 : -0.4000 0.0000 0.4000 plane waves: 1200 + k-point 31 : 0.0000-0.4000 0.4000 plane waves: 1200 + k-point 32 : 0.2000 0.2000 0.2000 plane waves: 1214 + k-point 33 : -0.2000 0.2000 0.2000 plane waves: 1214 + k-point 34 : -0.2000-0.2000 0.2000 plane waves: 1214 + k-point 35 : 0.2000-0.2000 0.2000 plane waves: 1214 + k-point 36 : 0.4000 0.2000 0.2000 plane waves: 1196 + k-point 37 : 0.2000 0.4000 0.2000 plane waves: 1196 + k-point 38 : 0.2000 0.2000 0.4000 plane waves: 1196 + k-point 39 : -0.2000 0.4000 0.2000 plane waves: 1196 + k-point 40 : -0.4000 0.2000 0.2000 plane waves: 1196 + k-point 41 : -0.2000 0.2000 0.4000 plane waves: 1196 + k-point 42 : -0.4000-0.2000 0.2000 plane waves: 1196 + k-point 43 : -0.2000-0.4000 0.2000 plane waves: 1196 + k-point 44 : -0.2000-0.2000 0.4000 plane waves: 1196 + k-point 45 : 0.2000-0.4000 0.2000 plane waves: 1196 + k-point 46 : 0.4000-0.2000 0.2000 plane waves: 1196 + k-point 47 : 0.2000-0.2000 0.4000 plane waves: 1196 + k-point 48 : 0.4000 0.4000 0.2000 plane waves: 1203 + k-point 49 : 0.2000 0.4000 0.4000 plane waves: 1203 + k-point 50 : 0.4000 0.2000 0.4000 plane waves: 1203 + k-point 51 : -0.4000 0.4000 0.2000 plane waves: 1203 + k-point 52 : -0.4000 0.2000 0.4000 plane waves: 1203 + k-point 53 : -0.2000 0.4000 0.4000 plane waves: 1203 + k-point 54 : -0.4000-0.4000 0.2000 plane waves: 1203 + k-point 55 : -0.2000-0.4000 0.4000 plane waves: 1203 + k-point 56 : -0.4000-0.2000 0.4000 plane waves: 1203 + k-point 57 : 0.4000-0.4000 0.2000 plane waves: 1203 + k-point 58 : 0.4000-0.2000 0.4000 plane waves: 1203 + k-point 59 : 0.2000-0.4000 0.4000 plane waves: 1203 + k-point 60 : 0.4000 0.4000 0.4000 plane waves: 1196 + k-point 61 : -0.4000 0.4000 0.4000 plane waves: 1196 + k-point 62 : -0.4000-0.4000 0.4000 plane waves: 1196 + k-point 63 : 0.4000-0.4000 0.4000 plane waves: 1196 + + maximum and minimum number of plane-waves per node : 1217 1196 + + maximum number of plane-waves: 1217 + maximum index in each direction: + IXMAX= 7 IYMAX= 7 IZMAX= 6 + IXMIN= -7 IYMIN= -7 IZMIN= -7 + + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 37883. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 5242. kBytes + fftplans : 215. kBytes + grid : 1044. kBytes + one-center: 12. kBytes + wavefun : 1370. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 13 NGY = 13 NGZ = 13 + (NGX = 56 NGY = 56 NGZ = 56) + gives a total of 2197 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 12.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 657 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.438 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0020: real time 0.0020 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0133: real time 0.0134 + SETDIJ: cpu time 0.0024: real time 0.0024 + EDDAV: cpu time 5.9108: real time 5.9112 + DOS: cpu time 0.0026: real time 0.0026 + -------------------------------------------- + LOOP: cpu time 5.9291: real time 5.9297 + + eigenvalue-minimisations : 10800 + total energy-change (2. order) :-0.1305266E+02 (-0.3984540E+03) + number of electron 12.0000000 magnetization + augmentation part 12.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.41547172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -105.00570312 + PAW double counting = 264.80062850 -136.98248303 + entropy T*S EENTRO = -0.00598053 + eigenvalues EBANDS = 44.63955210 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -13.05266418 eV + + energy without entropy = -13.04668364 energy(sigma->0) = -13.05067067 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 12.4119: real time 12.4141 + DOS: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 12.4136: real time 12.4158 + + eigenvalue-minimisations : 15520 + total energy-change (2. order) :-0.2025373E+01 (-0.2014744E+01) + number of electron 12.0000000 magnetization + augmentation part 12.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.41547172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -105.00570312 + PAW double counting = 264.80062850 -136.98248303 + entropy T*S EENTRO = -0.00741065 + eigenvalues EBANDS = 42.61560945 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.07803695 eV + + energy without entropy = -15.07062629 energy(sigma->0) = -15.07556673 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 4.9918: real time 4.9946 + DOS: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.9933: real time 4.9962 + + eigenvalue-minimisations : 10080 + total energy-change (2. order) :-0.3951075E-03 (-0.3951067E-03) + number of electron 12.0000000 magnetization + augmentation part 12.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.41547172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -105.00570312 + PAW double counting = 264.80062850 -136.98248303 + entropy T*S EENTRO = -0.00741063 + eigenvalues EBANDS = 42.61521433 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.07843205 eV + + energy without entropy = -15.07102142 energy(sigma->0) = -15.07596184 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 23.7005: real time 23.7046 + DOS: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 23.7022: real time 23.7063 + + eigenvalue-minimisations : 20080 + total energy-change (2. order) :-0.8904669E-07 (-0.8850171E-07) + number of electron 12.0000000 magnetization + augmentation part 12.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.41547172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -105.00570312 + PAW double counting = 264.80062850 -136.98248303 + entropy T*S EENTRO = -0.00741063 + eigenvalues EBANDS = 42.61521424 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.07843214 eV + + energy without entropy = -15.07102151 energy(sigma->0) = -15.07596193 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 5.3377: real time 5.3407 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0236: real time 0.0236 + MIXING: cpu time 0.0016: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 5.3644: real time 5.3676 + + eigenvalue-minimisations : 10080 + total energy-change (2. order) :-0.2949037E-09 ( 0.1204208E-12) + number of electron 11.9999999 magnetization + augmentation part -0.1502110 magnetization + + Broyden mixing: + rms(total) = 0.25675E+00 rms(broyden)= 0.25675E+00 + rms(prec ) = 0.46488E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.41547172 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -105.00570312 + PAW double counting = 264.80062850 -136.98248303 + entropy T*S EENTRO = -0.00741063 + eigenvalues EBANDS = 42.61521424 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.07843214 eV + + energy without entropy = -15.07102151 energy(sigma->0) = -15.07596193 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0075: real time 0.0100 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 0.4324: real time 0.4327 + RMM-DIIS: cpu time 0.1275: real time 0.1276 + ORTHCH: cpu time 0.0550: real time 0.0550 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0231: real time 0.0231 + MIXING: cpu time 0.0007: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 0.6484: real time 0.6541 + + eigenvalue-minimisations : 10080 + total energy-change (2. order) : 0.5217747E-01 (-0.1078719E-03) + number of electron 11.9999999 magnetization + augmentation part -0.1527834 magnetization + + Broyden mixing: + rms(total) = 0.14728E+00 rms(broyden)= 0.14728E+00 + rms(prec ) = 0.28342E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2753 + 2.2753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.34138019 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -104.86951824 + PAW double counting = 377.76356473 -249.95651722 + entropy T*S EENTRO = -0.00706020 + eigenvalues EBANDS = 42.46786283 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -15.02625467 eV + + energy without entropy = -15.01919447 energy(sigma->0) = -15.02390127 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0070: real time 0.0095 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 0.4072: real time 0.4072 + RMM-DIIS: cpu time 0.1263: real time 0.1263 + ORTHCH: cpu time 0.0546: real time 0.0546 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0230: real time 0.0230 + MIXING: cpu time 0.0004: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.6206: real time 0.6231 + + eigenvalue-minimisations : 10080 + total energy-change (2. order) : 0.3775366E-01 (-0.2659446E-03) + number of electron 11.9999999 magnetization + augmentation part -0.1571927 magnetization + + Broyden mixing: + rms(total) = 0.26826E-01 rms(broyden)= 0.26826E-01 + rms(prec ) = 0.29781E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.5480 + 2.5480 2.5480 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.38465317 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -104.60602560 + PAW double counting = 592.54849280 -464.76544699 + entropy T*S EENTRO = -0.00674177 + eigenvalues EBANDS = 42.30908012 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.98850101 eV + + energy without entropy = -14.98175924 energy(sigma->0) = -14.98625375 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0050: real time 0.0090 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 0.4036: real time 0.4036 + RMM-DIIS: cpu time 0.1263: real time 0.1263 + ORTHCH: cpu time 0.0540: real time 0.0540 + DOS: cpu time 0.0008: real time 0.0008 + CHARGE: cpu time 0.0225: real time 0.0225 + MIXING: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.6138: real time 0.6179 + + eigenvalue-minimisations : 10010 + total energy-change (2. order) : 0.1614317E-03 (-0.8341445E-05) + number of electron 11.9999999 magnetization + augmentation part -0.1570664 magnetization + + Broyden mixing: + rms(total) = 0.19484E-02 rms(broyden)= 0.19483E-02 + rms(prec ) = 0.30759E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9558 + 2.6172 2.4064 0.8438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = -293.42683892 + -Hartree energ DENC = -0.39872272 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -104.58503435 + PAW double counting = 550.85968824 -423.08732596 + entropy T*S EENTRO = -0.00676956 + eigenvalues EBANDS = 42.31303117 + atomic energy EATOM = 214.15261729 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -14.98833958 eV + + energy without entropy = -14.98157001 energy(sigma->0) = -14.98608306 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0060: real time 0.0088 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 0.4025: real time 0.4025 + RMM-DIIS: cpu time 0.1254: real time 0.1254 + ORTHCH: cpu time 0.0533: real time 0.0534 + DOS: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 0.5894: real time 0.5922 + + eigenvalue-minimisations : 9233 + total energy-change (2. order) : 0.4320463E-05 (-0.6941700E-06) + number of electron 11.9999999 magnetization + augmentation part -0.1570664 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = -0.80898476 + Ewald energy TEWEN = 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -14.98833653 eV + + energy without entropy= -14.98156515 energy(sigma->0) = -14.98607940 + + d Force =-0.1362309E-08[-0.143E-08,-0.130E-08] d Energy =-0.5941672E-08 0.458E-08 + d Force =-0.1057087E-07[-0.112E-07,-0.999E-08] d Ewald =-0.1057094E-07 0.568E-13 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0054: real time 0.0054 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 605749469 0 0 + IONSTEP: cpu time 0.0000: real time 0.0000 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -14.988337 see above + 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