vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:32:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.458 0.265 0.490- 6 1.63 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.312 0.356 0.699- 5 1.64 7 1.65 4 0.258 0.609 0.607- 18 0.97 7 1.65 5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.345 0.110 0.654- 5 1.48 10 0.206 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.377 0.536- 6 1.49 13 0.098 0.486 0.749- 7 1.48 14 0.311 0.554 0.854- 7 1.49 15 0.436 0.720 0.311- 8 1.49 16 0.673 0.682 0.262- 8 1.49 17 0.601 0.708 0.491- 8 1.50 18 0.341 0.659 0.595- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.458004140 0.265013970 0.489534680 0.532335730 0.492188480 0.365956840 0.311572440 0.356380240 0.699347650 0.258090490 0.608876450 0.606752090 0.326633430 0.240241530 0.584161370 0.583816770 0.349062610 0.428012320 0.243827220 0.502654320 0.732178870 0.561650290 0.654033810 0.357064600 0.344718590 0.110375000 0.653734900 0.205915830 0.239414200 0.497624990 0.641998320 0.268344180 0.318005940 0.682169400 0.376913300 0.536301480 0.097716650 0.486495220 0.748637670 0.311379490 0.553986370 0.854337080 0.436053920 0.720366580 0.311382420 0.672849840 0.681602270 0.261823340 0.600719780 0.707800630 0.491268300 0.340633990 0.658768980 0.594933360 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 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 VOSKOWN= 1 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45800414 0.26501397 0.48953468 0.53233573 0.49218848 0.36595684 0.31157244 0.35638024 0.69934765 0.25809049 0.60887645 0.60675209 0.32663343 0.24024153 0.58416137 0.58381677 0.34906261 0.42801232 0.24382722 0.50265432 0.73217887 0.56165029 0.65403381 0.35706460 0.34471859 0.11037500 0.65373490 0.20591583 0.23941420 0.49762499 0.64199832 0.26834418 0.31800594 0.68216940 0.37691330 0.53630148 0.09771665 0.48649522 0.74863767 0.31137949 0.55398637 0.85433708 0.43605392 0.72036658 0.31138242 0.67284984 0.68160227 0.26182334 0.60071978 0.70780063 0.49126830 0.34063399 0.65876898 0.59493336 position of ions in cartesian coordinates (Angst): 4.58004140 2.65013970 4.89534680 5.32335730 4.92188480 3.65956840 3.11572440 3.56380240 6.99347650 2.58090490 6.08876450 6.06752090 3.26633430 2.40241530 5.84161370 5.83816770 3.49062610 4.28012320 2.43827220 5.02654320 7.32178870 5.61650290 6.54033810 3.57064600 3.44718590 1.10375000 6.53734900 2.05915830 2.39414200 4.97624990 6.41998320 2.68344180 3.18005940 6.82169400 3.76913300 5.36301480 0.97716650 4.86495220 7.48637670 3.11379490 5.53986370 8.54337080 4.36053920 7.20366580 3.11382420 6.72849840 6.81602270 2.61823340 6.00719780 7.07800630 4.91268300 3.40633990 6.58768980 5.94933360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3664711E+03 (-0.1429981E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2632.77296094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83971627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00468577 eigenvalues EBANDS = -272.08190782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.47107204 eV energy without entropy = 366.47575781 energy(sigma->0) = 366.47263396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3661957E+03 (-0.3555216E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2632.77296094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83971627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00325770 eigenvalues EBANDS = -638.28558541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.27533791 eV energy without entropy = 0.27208022 energy(sigma->0) = 0.27425202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9593134E+02 (-0.9560174E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2632.77296094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83971627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02238593 eigenvalues EBANDS = -734.23605498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65600342 eV energy without entropy = -95.67838935 energy(sigma->0) = -95.66346540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4613402E+01 (-0.4603190E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2632.77296094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83971627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02820060 eigenvalues EBANDS = -738.85527157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26940535 eV energy without entropy = -100.29760594 energy(sigma->0) = -100.27880555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9189382E-01 (-0.9186166E-01) number of electron 50.0000023 magnetization augmentation part 2.6713062 magnetization Broyden mixing: rms(total) = 0.22267E+01 rms(broyden)= 0.22257E+01 rms(prec ) = 0.27382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2632.77296094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83971627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02788724 eigenvalues EBANDS = -738.94685204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36129917 eV energy without entropy = -100.38918641 energy(sigma->0) = -100.37059492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8677543E+01 (-0.3090739E+01) number of electron 50.0000020 magnetization augmentation part 2.1093513 magnetization Broyden mixing: rms(total) = 0.11746E+01 rms(broyden)= 0.11743E+01 rms(prec ) = 0.13078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2736.03628902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62762143 PAW double counting = 3111.84843898 -3050.26767687 entropy T*S EENTRO = 0.02415336 eigenvalues EBANDS = -632.28124759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68375619 eV energy without entropy = -91.70790955 energy(sigma->0) = -91.69180731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8290821E+00 (-0.1821023E+00) number of electron 50.0000019 magnetization augmentation part 2.0213404 magnetization Broyden mixing: rms(total) = 0.48494E+00 rms(broyden)= 0.48487E+00 rms(prec ) = 0.59090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.1416 1.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2762.44504660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73926324 PAW double counting = 4755.40890857 -4693.94141132 entropy T*S EENTRO = 0.02223926 eigenvalues EBANDS = -607.03987076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85467409 eV energy without entropy = -90.87691335 energy(sigma->0) = -90.86208718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3811092E+00 (-0.5587391E-01) number of electron 50.0000019 magnetization augmentation part 2.0447069 magnetization Broyden mixing: rms(total) = 0.16888E+00 rms(broyden)= 0.16887E+00 rms(prec ) = 0.22884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.1991 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2777.27443198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97634105 PAW double counting = 5471.26430017 -5409.79783495 entropy T*S EENTRO = 0.02178093 eigenvalues EBANDS = -593.06496360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47356487 eV energy without entropy = -90.49534580 energy(sigma->0) = -90.48082518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8411420E-01 (-0.1339080E-01) number of electron 50.0000019 magnetization augmentation part 2.0481473 magnetization Broyden mixing: rms(total) = 0.42705E-01 rms(broyden)= 0.42683E-01 rms(prec ) = 0.84010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.4099 1.1072 1.1072 1.5406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2793.15924876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01014946 PAW double counting = 5783.00153114 -5721.59060298 entropy T*S EENTRO = 0.02157822 eigenvalues EBANDS = -578.07410126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38945067 eV energy without entropy = -90.41102889 energy(sigma->0) = -90.39664341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4394365E-02 (-0.4836870E-02) number of electron 50.0000019 magnetization augmentation part 2.0374286 magnetization Broyden mixing: rms(total) = 0.32853E-01 rms(broyden)= 0.32839E-01 rms(prec ) = 0.54321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 2.2468 2.2468 0.9196 1.1240 1.1240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2801.91597107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38819427 PAW double counting = 5825.02385224 -5763.62799827 entropy T*S EENTRO = 0.02129238 eigenvalues EBANDS = -569.67566937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38505630 eV energy without entropy = -90.40634868 energy(sigma->0) = -90.39215376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3863052E-02 (-0.7845517E-03) number of electron 50.0000019 magnetization augmentation part 2.0407881 magnetization Broyden mixing: rms(total) = 0.11558E-01 rms(broyden)= 0.11555E-01 rms(prec ) = 0.30707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 2.6428 2.0838 1.0648 1.0648 1.1906 1.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2802.33963488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30878722 PAW double counting = 5767.00402893 -5705.57311295 entropy T*S EENTRO = 0.02112624 eigenvalues EBANDS = -569.21135742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38891935 eV energy without entropy = -90.41004559 energy(sigma->0) = -90.39596143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2960219E-02 (-0.6245549E-03) number of electron 50.0000019 magnetization augmentation part 2.0441744 magnetization Broyden mixing: rms(total) = 0.13229E-01 rms(broyden)= 0.13221E-01 rms(prec ) = 0.23624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.6447 2.6447 1.1509 1.1509 0.9811 1.0212 1.0212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2804.77138309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38434299 PAW double counting = 5768.54714792 -5707.10572565 entropy T*S EENTRO = 0.02083595 eigenvalues EBANDS = -566.86834121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39187957 eV energy without entropy = -90.41271552 energy(sigma->0) = -90.39882489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2666235E-02 (-0.1817678E-03) number of electron 50.0000019 magnetization augmentation part 2.0421482 magnetization Broyden mixing: rms(total) = 0.81291E-02 rms(broyden)= 0.81270E-02 rms(prec ) = 0.14944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 3.3468 2.5034 2.0543 0.9344 1.0812 1.0812 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2805.84863818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38455676 PAW double counting = 5753.42439546 -5691.98038876 entropy T*S EENTRO = 0.02082002 eigenvalues EBANDS = -565.79653463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39454581 eV energy without entropy = -90.41536583 energy(sigma->0) = -90.40148582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3068025E-02 (-0.1263836E-03) number of electron 50.0000019 magnetization augmentation part 2.0408841 magnetization Broyden mixing: rms(total) = 0.68844E-02 rms(broyden)= 0.68823E-02 rms(prec ) = 0.10080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 4.2086 2.4417 2.4417 1.1671 1.1671 1.0659 0.8971 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.33035686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42701764 PAW double counting = 5765.25368943 -5703.80962204 entropy T*S EENTRO = 0.02070010 eigenvalues EBANDS = -564.36028562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39761383 eV energy without entropy = -90.41831394 energy(sigma->0) = -90.40451387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1826368E-02 (-0.3091218E-04) number of electron 50.0000019 magnetization augmentation part 2.0402125 magnetization Broyden mixing: rms(total) = 0.49344E-02 rms(broyden)= 0.49337E-02 rms(prec ) = 0.71274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8000 5.2369 2.6781 2.3876 1.5348 1.0553 1.0553 1.0897 1.0897 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.81012936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43742215 PAW double counting = 5765.84739457 -5704.40524555 entropy T*S EENTRO = 0.02061805 eigenvalues EBANDS = -563.89074357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39944020 eV energy without entropy = -90.42005825 energy(sigma->0) = -90.40631289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1421893E-02 (-0.9237400E-04) number of electron 50.0000019 magnetization augmentation part 2.0423894 magnetization Broyden mixing: rms(total) = 0.38650E-02 rms(broyden)= 0.38598E-02 rms(prec ) = 0.52552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 5.9162 2.7913 2.5517 1.7755 1.0311 1.0311 1.1383 1.1383 0.9692 0.9692 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.67599259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41818829 PAW double counting = 5758.79850139 -5697.35207620 entropy T*S EENTRO = 0.02060315 eigenvalues EBANDS = -564.01132965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40086209 eV energy without entropy = -90.42146525 energy(sigma->0) = -90.40772981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.5663350E-03 (-0.1422112E-04) number of electron 50.0000019 magnetization augmentation part 2.0420220 magnetization Broyden mixing: rms(total) = 0.22671E-02 rms(broyden)= 0.22668E-02 rms(prec ) = 0.28729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7930 6.0833 2.8464 2.3819 1.9562 1.0509 1.0509 1.1567 1.1567 1.0181 1.0181 0.9157 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.75292532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41989843 PAW double counting = 5761.42874029 -5699.98390898 entropy T*S EENTRO = 0.02063785 eigenvalues EBANDS = -563.93511423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40142843 eV energy without entropy = -90.42206628 energy(sigma->0) = -90.40830771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2409324E-03 (-0.6569390E-05) number of electron 50.0000019 magnetization augmentation part 2.0418186 magnetization Broyden mixing: rms(total) = 0.74708E-03 rms(broyden)= 0.74570E-03 rms(prec ) = 0.11926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9228 7.0200 3.4397 2.5190 2.2986 1.0698 1.0698 1.4218 1.1447 1.1447 1.0482 1.0482 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.72205989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41760903 PAW double counting = 5762.13222289 -5700.68724022 entropy T*S EENTRO = 0.02061769 eigenvalues EBANDS = -563.96406238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40166936 eV energy without entropy = -90.42228705 energy(sigma->0) = -90.40854193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.2308397E-03 (-0.3040524E-05) number of electron 50.0000019 magnetization augmentation part 2.0416286 magnetization Broyden mixing: rms(total) = 0.40860E-03 rms(broyden)= 0.40794E-03 rms(prec ) = 0.59955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9154 7.2174 3.9554 2.6081 2.2075 1.6386 1.0656 1.0656 1.0961 1.0961 1.1126 1.1126 0.9553 0.8729 0.8117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.73324288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41811356 PAW double counting = 5764.13504812 -5702.69033295 entropy T*S EENTRO = 0.02060503 eigenvalues EBANDS = -563.95333461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40190020 eV energy without entropy = -90.42250523 energy(sigma->0) = -90.40876854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3887267E-04 (-0.3371627E-06) number of electron 50.0000019 magnetization augmentation part 2.0415794 magnetization Broyden mixing: rms(total) = 0.45480E-03 rms(broyden)= 0.45474E-03 rms(prec ) = 0.59564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9554 7.4683 4.1525 2.5500 2.5500 1.7814 1.0798 1.0798 1.2168 1.2168 1.2260 1.1777 1.1777 0.9393 0.8731 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.73521532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41833686 PAW double counting = 5764.07376363 -5702.62908467 entropy T*S EENTRO = 0.02061680 eigenvalues EBANDS = -563.95159988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40193907 eV energy without entropy = -90.42255587 energy(sigma->0) = -90.40881134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.5316418E-04 (-0.9944113E-06) number of electron 50.0000019 magnetization augmentation part 2.0415867 magnetization Broyden mixing: rms(total) = 0.32771E-03 rms(broyden)= 0.32753E-03 rms(prec ) = 0.42385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9629 7.6936 4.5232 2.7621 2.7621 2.0184 1.5232 1.0721 1.0721 1.0836 1.0836 1.1215 1.1215 0.9102 0.9102 0.9226 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.71829845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41779022 PAW double counting = 5762.94717804 -5701.50231725 entropy T*S EENTRO = 0.02062908 eigenvalues EBANDS = -563.96821739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40199224 eV energy without entropy = -90.42262132 energy(sigma->0) = -90.40886860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4816820E-05 (-0.2648647E-06) number of electron 50.0000019 magnetization augmentation part 2.0415867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.76609232 -Hartree energ DENC = -2807.71809447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41783856 PAW double counting = 5762.96886825 -5701.52394019 entropy T*S EENTRO = 0.02061715 eigenvalues EBANDS = -563.96852987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40199706 eV energy without entropy = -90.42261420 energy(sigma->0) = -90.40886944 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7371 2 -79.7066 3 -79.6239 4 -79.6424 5 -93.1013 6 -93.1302 7 -92.9251 8 -92.8541 9 -39.6603 10 -39.6507 11 -39.6679 12 -39.6710 13 -39.5668 14 -39.6073 15 -39.8099 16 -39.8062 17 -39.8576 18 -43.9668 E-fermi : -5.8210 XC(G=0): -2.6729 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2196 2.00000 2 -24.0265 2.00000 3 -23.6793 2.00000 4 -23.3649 2.00000 5 -14.1327 2.00000 6 -13.3577 2.00000 7 -12.6572 2.00000 8 -11.6416 2.00000 9 -10.5711 2.00000 10 -9.7257 2.00000 11 -9.4815 2.00000 12 -9.2737 2.00000 13 -9.0297 2.00000 14 -8.6521 2.00000 15 -8.4491 2.00000 16 -8.2084 2.00000 17 -7.9670 2.00000 18 -7.6808 2.00000 19 -7.1644 2.00000 20 -6.8348 2.00000 21 -6.7413 2.00000 22 -6.5447 2.00000 23 -6.4280 2.00015 24 -6.1649 2.03539 25 -5.9736 1.96006 26 -0.1214 0.00000 27 0.0883 0.00000 28 0.5190 0.00000 29 0.6002 0.00000 30 0.7163 0.00000 31 1.1090 0.00000 32 1.4031 0.00000 33 1.4782 0.00000 34 1.5535 0.00000 35 1.7166 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2202 2.00000 2 -24.0270 2.00000 3 -23.6798 2.00000 4 -23.3654 2.00000 5 -14.1329 2.00000 6 -13.3581 2.00000 7 -12.6577 2.00000 8 -11.6419 2.00000 9 -10.5708 2.00000 10 -9.7255 2.00000 11 -9.4841 2.00000 12 -9.2739 2.00000 13 -9.0293 2.00000 14 -8.6526 2.00000 15 -8.4493 2.00000 16 -8.2078 2.00000 17 -7.9678 2.00000 18 -7.6818 2.00000 19 -7.1670 2.00000 20 -6.8363 2.00000 21 -6.7418 2.00000 22 -6.5454 2.00000 23 -6.4307 2.00014 24 -6.1583 2.03827 25 -5.9801 1.97799 26 -0.0836 0.00000 27 0.1596 0.00000 28 0.5503 0.00000 29 0.6302 0.00000 30 0.7647 0.00000 31 0.8761 0.00000 32 1.2532 0.00000 33 1.4329 0.00000 34 1.6278 0.00000 35 1.7119 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.358E+02 0.154E+03 0.537E+02 0.366E+02 -.166E+03 -.602E+02 -.808E+00 0.121E+02 0.654E+01 0.736E-04 -.286E-03 0.439E-03 -.131E+02 -.425E+02 0.124E+03 -.289E+01 0.383E+02 -.135E+03 0.160E+02 0.415E+01 0.107E+02 0.351E-03 0.205E-03 -.155E-03 0.166E+02 0.725E+02 -.162E+03 -.647E+01 -.781E+02 0.178E+03 -.100E+02 0.551E+01 -.163E+02 0.178E-03 -.569E-03 0.839E-03 0.108E+03 -.150E+03 0.515E+02 -.140E+03 0.150E+03 -.713E+02 0.323E+02 -.390E+00 0.197E+02 -.448E-03 0.711E-03 -.631E-04 0.916E+02 0.145E+03 -.277E-01 -.944E+02 -.148E+03 -.149E+00 0.284E+01 0.266E+01 0.225E+00 -.856E-03 0.149E-03 0.146E-02 -.155E+03 0.638E+02 0.305E+02 0.159E+03 -.646E+02 -.305E+02 -.389E+01 0.842E+00 -.824E-01 0.892E-03 0.291E-03 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--------------------------------------------------- free energy TOTEN = -90.4019970557 eV energy without entropy= -90.4226142034 energy(sigma->0) = -90.40886944 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.004 4.222 2 1.235 2.973 0.005 4.212 3 1.237 2.972 0.005 4.214 4 1.245 2.946 0.010 4.201 5 0.671 0.959 0.309 1.939 6 0.670 0.961 0.312 1.942 7 0.676 0.967 0.303 1.946 8 0.687 0.980 0.204 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.695 User time (sec): 157.855 System time (sec): 0.840 Elapsed time (sec): 158.873 Maximum memory used (kb): 891776. Average memory used (kb): N/A Minor page faults: 153322 Major page faults: 0 Voluntary context switches: 2617