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 08:52:21 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 0.267 0.487- 6 1.64 5 1.64 2 0.540 0.494 0.369- 6 1.63 8 1.65 3 0.304 0.357 0.692- 5 1.64 7 1.65 4 0.304 0.624 0.632- 18 0.97 7 1.65 5 0.324 0.241 0.578- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.587 0.350 0.430- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.252 0.507 0.737- 14 1.48 13 1.50 3 1.65 4 1.65 8 0.565 0.656 0.365- 17 1.48 16 1.49 15 1.49 2 1.65 9 0.342 0.112 0.650- 5 1.49 10 0.205 0.238 0.488- 5 1.50 11 0.645 0.269 0.320- 6 1.48 12 0.683 0.372 0.542- 6 1.49 13 0.103 0.502 0.747- 7 1.50 14 0.317 0.541 0.866- 7 1.48 15 0.433 0.721 0.341- 8 1.49 16 0.658 0.689 0.254- 8 1.49 17 0.625 0.704 0.492- 8 1.48 18 0.264 0.629 0.543- 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) 0.457719380 0.266956340 0.486590060 0.540043230 0.493714170 0.369161080 0.303591920 0.356773350 0.691919440 0.304158840 0.623862050 0.632086350 0.324296150 0.240773050 0.578031210 0.587217560 0.349626420 0.429894360 0.252288320 0.506682680 0.736735010 0.565067410 0.656496220 0.364864820 0.341752470 0.111513650 0.649601970 0.205151010 0.238386010 0.487608480 0.645484550 0.268931600 0.319851110 0.682671100 0.371633560 0.541762060 0.103034770 0.502024060 0.747471670 0.317403500 0.541024410 0.865546490 0.433428060 0.721373960 0.340672940 0.657738760 0.689480420 0.253610430 0.624670380 0.704154510 0.492194970 0.264368710 0.629111580 0.543455160 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) 0.45771938 0.26695634 0.48659006 0.54004323 0.49371417 0.36916108 0.30359192 0.35677335 0.69191944 0.30415884 0.62386205 0.63208635 0.32429615 0.24077305 0.57803121 0.58721756 0.34962642 0.42989436 0.25228832 0.50668268 0.73673501 0.56506741 0.65649622 0.36486482 0.34175247 0.11151365 0.64960197 0.20515101 0.23838601 0.48760848 0.64548455 0.26893160 0.31985111 0.68267110 0.37163356 0.54176206 0.10303477 0.50202406 0.74747167 0.31740350 0.54102441 0.86554649 0.43342806 0.72137396 0.34067294 0.65773876 0.68948042 0.25361043 0.62467038 0.70415451 0.49219497 0.26436871 0.62911158 0.54345516 position of ions in cartesian coordinates (Angst): 4.57719380 2.66956340 4.86590060 5.40043230 4.93714170 3.69161080 3.03591920 3.56773350 6.91919440 3.04158840 6.23862050 6.32086350 3.24296150 2.40773050 5.78031210 5.87217560 3.49626420 4.29894360 2.52288320 5.06682680 7.36735010 5.65067410 6.56496220 3.64864820 3.41752470 1.11513650 6.49601970 2.05151010 2.38386010 4.87608480 6.45484550 2.68931600 3.19851110 6.82671100 3.71633560 5.41762060 1.03034770 5.02024060 7.47471670 3.17403500 5.41024410 8.65546490 4.33428060 7.21373960 3.40672940 6.57738760 6.89480420 2.53610430 6.24670380 7.04154510 4.92194970 2.64368710 6.29111580 5.43455160 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1335 Maximum index for augmentation-charges 4061 (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 : 632 total energy-change (2. order) : 0.3634209E+03 (-0.1432558E+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 = 843.28672272 -Hartree energ DENC = -2637.46585698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80428590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00604134 eigenvalues EBANDS = -274.93514236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.42086861 eV energy without entropy = 363.41482727 energy(sigma->0) = 363.41885483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3620010E+03 (-0.3506292E+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 = 843.28672272 -Hartree energ DENC = -2637.46585698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80428590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145057 eigenvalues EBANDS = -636.93157714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.41984306 eV energy without entropy = 1.41839249 energy(sigma->0) = 1.41935954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9735904E+02 (-0.9704782E+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 = 843.28672272 -Hartree energ DENC = -2637.46585698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80428590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02115499 eigenvalues EBANDS = -734.31032346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.93919884 eV energy without entropy = -95.96035383 energy(sigma->0) = -95.94625050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4391882E+01 (-0.4381764E+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 = 843.28672272 -Hartree energ DENC = -2637.46585698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80428590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02535214 eigenvalues EBANDS = -738.70640296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33108119 eV energy without entropy = -100.35643333 energy(sigma->0) = -100.33953191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8666771E-01 (-0.8664135E-01) number of electron 49.9999961 magnetization augmentation part 2.6762621 magnetization Broyden mixing: rms(total) = 0.22292E+01 rms(broyden)= 0.22282E+01 rms(prec ) = 0.27418E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2637.46585698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80428590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02504615 eigenvalues EBANDS = -738.79276468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41774890 eV energy without entropy = -100.44279505 energy(sigma->0) = -100.42609762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8690826E+01 (-0.3136164E+01) number of electron 49.9999966 magnetization augmentation part 2.1125581 magnetization Broyden mixing: rms(total) = 0.11740E+01 rms(broyden)= 0.11736E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2741.17011727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59256895 PAW double counting = 3112.51854546 -3050.94347324 entropy T*S EENTRO = 0.02549073 eigenvalues EBANDS = -631.67181125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72692271 eV energy without entropy = -91.75241344 energy(sigma->0) = -91.73541962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8447669E+00 (-0.1800053E+00) number of electron 49.9999966 magnetization augmentation part 2.0261566 magnetization Broyden mixing: rms(total) = 0.48508E+00 rms(broyden)= 0.48501E+00 rms(prec ) = 0.59296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 1.1318 1.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2767.56045136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69625249 PAW double counting = 4746.48610151 -4685.02444687 entropy T*S EENTRO = 0.02494806 eigenvalues EBANDS = -606.42643359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88215583 eV energy without entropy = -90.90710390 energy(sigma->0) = -90.89047185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3929240E+00 (-0.5604534E-01) number of electron 49.9999966 magnetization augmentation part 2.0479466 magnetization Broyden mixing: rms(total) = 0.17010E+00 rms(broyden)= 0.17008E+00 rms(prec ) = 0.23244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2000 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2782.87902254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95615078 PAW double counting = 5466.52713804 -5405.07089597 entropy T*S EENTRO = 0.02418690 eigenvalues EBANDS = -591.96866294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48923182 eV energy without entropy = -90.51341872 energy(sigma->0) = -90.49729412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9106801E-01 (-0.1369187E-01) number of electron 49.9999966 magnetization augmentation part 2.0517467 magnetization Broyden mixing: rms(total) = 0.44139E-01 rms(broyden)= 0.44117E-01 rms(prec ) = 0.88444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 2.3593 1.1091 1.1091 1.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2799.00778912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99337466 PAW double counting = 5777.41662609 -5716.01476138 entropy T*S EENTRO = 0.02405480 eigenvalues EBANDS = -576.73154277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39816381 eV energy without entropy = -90.42221861 energy(sigma->0) = -90.40618208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6189945E-02 (-0.4751525E-02) number of electron 49.9999966 magnetization augmentation part 2.0410186 magnetization Broyden mixing: rms(total) = 0.33523E-01 rms(broyden)= 0.33507E-01 rms(prec ) = 0.57958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.1729 2.1729 0.8976 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2807.49608022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35413518 PAW double counting = 5811.87816849 -5750.49010535 entropy T*S EENTRO = 0.02380457 eigenvalues EBANDS = -568.58377044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39197387 eV energy without entropy = -90.41577843 energy(sigma->0) = -90.39990872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3706068E-02 (-0.6750147E-03) number of electron 49.9999966 magnetization augmentation part 2.0436383 magnetization Broyden mixing: rms(total) = 0.13108E-01 rms(broyden)= 0.13105E-01 rms(prec ) = 0.34738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 2.6497 2.1063 1.0498 1.0498 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2808.42595084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30640283 PAW double counting = 5763.55188864 -5702.13197418 entropy T*S EENTRO = 0.02374855 eigenvalues EBANDS = -567.64166885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39567994 eV energy without entropy = -90.41942849 energy(sigma->0) = -90.40359612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3684137E-02 (-0.6510989E-03) number of electron 49.9999966 magnetization augmentation part 2.0467443 magnetization Broyden mixing: rms(total) = 0.12497E-01 rms(broyden)= 0.12489E-01 rms(prec ) = 0.24012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 2.7181 2.7181 1.1714 1.1714 0.9826 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2811.21573019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38824688 PAW double counting = 5761.62725539 -5700.19445432 entropy T*S EENTRO = 0.02358709 eigenvalues EBANDS = -564.95014285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39936407 eV energy without entropy = -90.42295116 energy(sigma->0) = -90.40722644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4012198E-02 (-0.1597846E-03) number of electron 49.9999966 magnetization augmentation part 2.0459154 magnetization Broyden mixing: rms(total) = 0.85352E-02 rms(broyden)= 0.85335E-02 rms(prec ) = 0.15023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6663 3.5410 2.4904 2.1174 0.9282 1.0749 1.0749 1.0517 1.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2812.42741925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38040417 PAW double counting = 5740.56396626 -5679.12463851 entropy T*S EENTRO = 0.02351985 eigenvalues EBANDS = -563.74108271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40337627 eV energy without entropy = -90.42689612 energy(sigma->0) = -90.41121622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3138787E-02 (-0.1185810E-03) number of electron 49.9999966 magnetization augmentation part 2.0444302 magnetization Broyden mixing: rms(total) = 0.57359E-02 rms(broyden)= 0.57340E-02 rms(prec ) = 0.90394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7335 4.3694 2.4972 2.4972 0.9943 0.9943 1.1615 1.1615 1.0585 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2813.82608078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42431097 PAW double counting = 5756.35402168 -5694.91625886 entropy T*S EENTRO = 0.02342431 eigenvalues EBANDS = -562.38780629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40651506 eV energy without entropy = -90.42993937 energy(sigma->0) = -90.41432316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2357598E-02 (-0.4576042E-04) number of electron 49.9999966 magnetization augmentation part 2.0441423 magnetization Broyden mixing: rms(total) = 0.32040E-02 rms(broyden)= 0.32028E-02 rms(prec ) = 0.52052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8408 5.5242 2.6433 2.4229 1.6315 1.0356 1.0356 1.0978 1.0978 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.25428199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43028976 PAW double counting = 5755.99273871 -5694.55660003 entropy T*S EENTRO = 0.02339934 eigenvalues EBANDS = -561.96629236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40887266 eV energy without entropy = -90.43227200 energy(sigma->0) = -90.41667244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1251014E-02 (-0.3484362E-04) number of electron 49.9999966 magnetization augmentation part 2.0454531 magnetization Broyden mixing: rms(total) = 0.26035E-02 rms(broyden)= 0.26016E-02 rms(prec ) = 0.37958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8646 5.7921 2.8980 2.5741 1.0438 1.0438 1.4730 1.4730 1.1581 1.1581 0.9239 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.10424987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41259596 PAW double counting = 5750.61173043 -5689.17252645 entropy T*S EENTRO = 0.02340490 eigenvalues EBANDS = -562.10295256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41012367 eV energy without entropy = -90.43352857 energy(sigma->0) = -90.41792530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.8090667E-03 (-0.1552118E-04) number of electron 49.9999966 magnetization augmentation part 2.0449918 magnetization Broyden mixing: rms(total) = 0.10868E-02 rms(broyden)= 0.10855E-02 rms(prec ) = 0.15945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 6.4042 3.0128 2.3350 2.3350 1.0443 1.0443 1.3868 1.1349 1.1349 1.1236 0.9439 0.8274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.19582758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41480549 PAW double counting = 5753.95781452 -5692.52011721 entropy T*S EENTRO = 0.02339950 eigenvalues EBANDS = -562.01288137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41093274 eV energy without entropy = -90.43433223 energy(sigma->0) = -90.41873257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2484368E-03 (-0.4599462E-05) number of electron 49.9999966 magnetization augmentation part 2.0448801 magnetization Broyden mixing: rms(total) = 0.10865E-02 rms(broyden)= 0.10862E-02 rms(prec ) = 0.14504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.0100 3.6906 2.5571 2.1581 1.0505 1.0505 1.4585 1.1338 1.1338 1.0832 1.0832 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.14848703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41168327 PAW double counting = 5753.59936464 -5692.16145621 entropy T*S EENTRO = 0.02337798 eigenvalues EBANDS = -562.05753774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41118117 eV energy without entropy = -90.43455916 energy(sigma->0) = -90.41897383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1010728E-03 (-0.1220298E-05) number of electron 49.9999966 magnetization augmentation part 2.0449636 magnetization Broyden mixing: rms(total) = 0.47861E-03 rms(broyden)= 0.47843E-03 rms(prec ) = 0.67963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.1811 3.8792 2.5188 2.2929 1.3539 1.3539 1.0550 1.0550 1.4164 1.1183 1.1183 1.0039 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.13883137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41128903 PAW double counting = 5753.69386670 -5692.25565768 entropy T*S EENTRO = 0.02337462 eigenvalues EBANDS = -562.06719745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41128225 eV energy without entropy = -90.43465686 energy(sigma->0) = -90.41907378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.7243079E-04 (-0.2025352E-05) number of electron 49.9999966 magnetization augmentation part 2.0451323 magnetization Broyden mixing: rms(total) = 0.53321E-03 rms(broyden)= 0.53253E-03 rms(prec ) = 0.69612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0204 7.4971 4.6863 2.8200 2.5126 1.8778 1.2563 1.2563 1.0778 1.0778 1.1159 1.1159 1.2152 0.9781 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.11659246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41024198 PAW double counting = 5753.12275044 -5691.68428051 entropy T*S EENTRO = 0.02337896 eigenvalues EBANDS = -562.08872701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41135468 eV energy without entropy = -90.43473364 energy(sigma->0) = -90.41914766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3750866E-04 (-0.5982947E-06) number of electron 49.9999966 magnetization augmentation part 2.0450655 magnetization Broyden mixing: rms(total) = 0.21033E-03 rms(broyden)= 0.21023E-03 rms(prec ) = 0.26915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9586 7.6687 4.7298 2.8097 2.4468 1.9397 1.1194 1.1194 1.4196 1.0608 1.0608 1.1087 1.1087 0.8957 0.8957 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.12634301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41099939 PAW double counting = 5753.58087794 -5692.14272716 entropy T*S EENTRO = 0.02338018 eigenvalues EBANDS = -562.07945343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41139218 eV energy without entropy = -90.43477236 energy(sigma->0) = -90.41918558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3906575E-05 (-0.2153992E-06) number of electron 49.9999966 magnetization augmentation part 2.0450655 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.28672272 -Hartree energ DENC = -2814.12733318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41107295 PAW double counting = 5753.57589938 -5692.13775742 entropy T*S EENTRO = 0.02337966 eigenvalues EBANDS = -562.07853139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41139609 eV energy without entropy = -90.43477575 energy(sigma->0) = -90.41918931 -------------------------------------------------------------------------------------------------------- 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 -79.6795 2 -79.6488 3 -79.6138 4 -79.6678 5 -93.1106 6 -93.0641 7 -92.9699 8 -92.7072 9 -39.6197 10 -39.6538 11 -39.5986 12 -39.6352 13 -39.5407 14 -39.5807 15 -39.7668 16 -39.6643 17 -39.6717 18 -43.9768 E-fermi : -5.7697 XC(G=0): -2.6704 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2022 2.00000 2 -23.9961 2.00000 3 -23.6425 2.00000 4 -23.3151 2.00000 5 -14.1253 2.00000 6 -13.3870 2.00000 7 -12.5829 2.00000 8 -11.6158 2.00000 9 -10.4783 2.00000 10 -9.7818 2.00000 11 -9.4565 2.00000 12 -9.1364 2.00000 13 -8.9749 2.00000 14 -8.7355 2.00000 15 -8.3339 2.00000 16 -8.0754 2.00000 17 -7.8990 2.00000 18 -7.6820 2.00000 19 -7.2258 2.00000 20 -6.8157 2.00000 21 -6.6906 2.00000 22 -6.4670 2.00001 23 -6.4108 2.00006 24 -6.0780 2.05152 25 -5.9165 1.94230 26 -0.1321 0.00000 27 0.1753 0.00000 28 0.5984 0.00000 29 0.6542 0.00000 30 0.6853 0.00000 31 1.1018 0.00000 32 1.4895 0.00000 33 1.5669 0.00000 34 1.6493 0.00000 35 1.6918 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2027 2.00000 2 -23.9966 2.00000 3 -23.6430 2.00000 4 -23.3155 2.00000 5 -14.1256 2.00000 6 -13.3873 2.00000 7 -12.5833 2.00000 8 -11.6164 2.00000 9 -10.4774 2.00000 10 -9.7825 2.00000 11 -9.4586 2.00000 12 -9.1356 2.00000 13 -8.9750 2.00000 14 -8.7364 2.00000 15 -8.3347 2.00000 16 -8.0756 2.00000 17 -7.8998 2.00000 18 -7.6822 2.00000 19 -7.2269 2.00000 20 -6.8169 2.00000 21 -6.6917 2.00000 22 -6.4685 2.00001 23 -6.4132 2.00005 24 -6.0711 2.05465 25 -5.9238 1.96432 26 -0.0114 0.00000 27 0.2636 0.00000 28 0.5287 0.00000 29 0.6301 0.00000 30 0.7509 0.00000 31 0.9378 0.00000 32 1.1976 0.00000 33 1.4863 0.00000 34 1.6712 0.00000 35 1.7969 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 ----------------------------------------------------------------------------------------------- -.318E+02 0.152E+03 0.568E+02 0.326E+02 -.164E+03 -.638E+02 -.915E+00 0.114E+02 0.697E+01 -.901E-05 -.540E-03 -.616E-04 -.214E+02 -.432E+02 0.126E+03 0.704E+01 0.398E+02 -.138E+03 0.143E+02 0.347E+01 0.115E+02 0.181E-04 0.105E-03 0.407E-04 0.448E+02 0.775E+02 -.145E+03 -.388E+02 -.836E+02 0.159E+03 -.602E+01 0.615E+01 -.141E+02 -.288E-03 -.349E-03 0.210E-03 0.477E+01 -.182E+03 -.214E+02 0.222E+02 0.203E+03 0.380E+02 -.270E+02 -.210E+02 -.168E+02 0.128E-03 0.801E-03 -.757E-04 0.939E+02 0.145E+03 0.485E+01 -.963E+02 -.147E+03 -.485E+01 0.238E+01 0.268E+01 0.427E-01 -.312E-03 0.268E-04 0.427E-03 -.156E+03 0.678E+02 0.273E+02 0.159E+03 -.685E+02 -.272E+02 -.383E+01 0.583E+00 0.913E-02 0.220E-03 -.687E-04 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--------------------------------------------------- free energy TOTEN = -90.4113960914 eV energy without entropy= -90.4347757467 energy(sigma->0) = -90.41918931 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.004 4.220 2 1.234 2.978 0.005 4.217 3 1.235 2.977 0.005 4.216 4 1.246 2.943 0.010 4.199 5 0.669 0.954 0.310 1.934 6 0.670 0.963 0.314 1.947 7 0.674 0.958 0.299 1.931 8 0.689 0.984 0.205 1.878 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 156.768 User time (sec): 155.916 System time (sec): 0.852 Elapsed time (sec): 156.993 Maximum memory used (kb): 889076. Average memory used (kb): N/A Minor page faults: 166747 Major page faults: 0 Voluntary context switches: 3871