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 03:37:26 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 0.464 0.246 0.486- 6 1.63 5 1.65 2 0.533 0.496 0.413- 6 1.64 8 1.66 3 0.305 0.353 0.678- 5 1.63 7 1.65 4 0.308 0.593 0.572- 18 0.97 7 1.64 5 0.326 0.230 0.574- 9 1.49 10 1.49 3 1.63 1 1.65 6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.261 0.509 0.706- 14 1.48 13 1.50 4 1.64 3 1.65 8 0.550 0.660 0.400- 15 1.50 16 1.50 17 1.52 2 1.66 9 0.336 0.105 0.653- 5 1.49 10 0.215 0.221 0.475- 5 1.49 11 0.647 0.288 0.319- 6 1.48 12 0.691 0.349 0.550- 6 1.49 13 0.113 0.522 0.728- 7 1.50 14 0.342 0.555 0.821- 7 1.48 15 0.420 0.733 0.412- 8 1.50 16 0.605 0.690 0.264- 8 1.50 17 0.646 0.711 0.506- 8 1.52 18 0.259 0.666 0.532- 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) 0.464122030 0.246459660 0.485802130 0.532994290 0.495855880 0.412547190 0.304882010 0.353224570 0.678188190 0.307864470 0.592764210 0.572091040 0.325940040 0.230132500 0.573663650 0.587811380 0.344163790 0.442607190 0.261060110 0.509376150 0.705749220 0.550442380 0.660226260 0.400417550 0.335822360 0.104990750 0.653123920 0.214814470 0.221484320 0.474500090 0.647295940 0.288254050 0.319217030 0.690837740 0.348673930 0.549810340 0.113468050 0.521950470 0.727810680 0.342359760 0.554692940 0.821046680 0.419995200 0.733401690 0.411946920 0.605058570 0.690294790 0.263885370 0.646252750 0.710643490 0.506417340 0.259064500 0.665928410 0.532233520 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) 0.46412203 0.24645966 0.48580213 0.53299429 0.49585588 0.41254719 0.30488201 0.35322457 0.67818819 0.30786447 0.59276421 0.57209104 0.32594004 0.23013250 0.57366365 0.58781138 0.34416379 0.44260719 0.26106011 0.50937615 0.70574922 0.55044238 0.66022626 0.40041755 0.33582236 0.10499075 0.65312392 0.21481447 0.22148432 0.47450009 0.64729594 0.28825405 0.31921703 0.69083774 0.34867393 0.54981034 0.11346805 0.52195047 0.72781068 0.34235976 0.55469294 0.82104668 0.41999520 0.73340169 0.41194692 0.60505857 0.69029479 0.26388537 0.64625275 0.71064349 0.50641734 0.25906450 0.66592841 0.53223352 position of ions in cartesian coordinates (Angst): 4.64122030 2.46459660 4.85802130 5.32994290 4.95855880 4.12547190 3.04882010 3.53224570 6.78188190 3.07864470 5.92764210 5.72091040 3.25940040 2.30132500 5.73663650 5.87811380 3.44163790 4.42607190 2.61060110 5.09376150 7.05749220 5.50442380 6.60226260 4.00417550 3.35822360 1.04990750 6.53123920 2.14814470 2.21484320 4.74500090 6.47295940 2.88254050 3.19217030 6.90837740 3.48673930 5.49810340 1.13468050 5.21950470 7.27810680 3.42359760 5.54692940 8.21046680 4.19995200 7.33401690 4.11946920 6.05058570 6.90294790 2.63885370 6.46252750 7.10643490 5.06417340 2.59064500 6.65928410 5.32233520 -------------------------------------------------------------------------------------------------------- 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 1348 Maximum index for augmentation-charges 4058 (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 : 640 total energy-change (2. order) : 0.3642213E+03 (-0.1435245E+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 = 979.96377612 -Hartree energ DENC = -2773.57569759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97625677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01003132 eigenvalues EBANDS = -274.85787112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.22125086 eV energy without entropy = 364.23128218 energy(sigma->0) = 364.22459463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630665E+03 (-0.3502146E+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 = 979.96377612 -Hartree energ DENC = -2773.57569759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97625677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00950917 eigenvalues EBANDS = -637.94389657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.15476590 eV energy without entropy = 1.14525673 energy(sigma->0) = 1.15159617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9691506E+02 (-0.9658985E+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 = 979.96377612 -Hartree energ DENC = -2773.57569759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97625677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02402141 eigenvalues EBANDS = -734.87346912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76029441 eV energy without entropy = -95.78431582 energy(sigma->0) = -95.76830155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4354225E+01 (-0.4343565E+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 = 979.96377612 -Hartree energ DENC = -2773.57569759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97625677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03090002 eigenvalues EBANDS = -739.23457261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11451928 eV energy without entropy = -100.14541931 energy(sigma->0) = -100.12481929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8288973E-01 (-0.8285589E-01) number of electron 49.9999888 magnetization augmentation part 2.6835875 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.27401E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2773.57569759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97625677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03033256 eigenvalues EBANDS = -739.31689487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19740901 eV energy without entropy = -100.22774157 energy(sigma->0) = -100.20751986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8651942E+01 (-0.3073050E+01) number of electron 49.9999906 magnetization augmentation part 2.1225956 magnetization Broyden mixing: rms(total) = 0.11628E+01 rms(broyden)= 0.11624E+01 rms(prec ) = 0.12993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2877.50264616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68475237 PAW double counting = 3108.60015224 -3047.02846085 entropy T*S EENTRO = 0.02968491 eigenvalues EBANDS = -631.92787677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54546695 eV energy without entropy = -91.57515186 energy(sigma->0) = -91.55536192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8481045E+00 (-0.1802482E+00) number of electron 49.9999908 magnetization augmentation part 2.0353455 magnetization Broyden mixing: rms(total) = 0.48223E+00 rms(broyden)= 0.48216E+00 rms(prec ) = 0.59146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 1.1345 1.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2904.74752477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79118689 PAW double counting = 4731.02500660 -4669.57661496 entropy T*S EENTRO = 0.02820601 eigenvalues EBANDS = -605.81654956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69736247 eV energy without entropy = -90.72556847 energy(sigma->0) = -90.70676447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4011097E+00 (-0.5500238E-01) number of electron 49.9999907 magnetization augmentation part 2.0567575 magnetization Broyden mixing: rms(total) = 0.16479E+00 rms(broyden)= 0.16478E+00 rms(prec ) = 0.23084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.1759 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2920.76246619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05441342 PAW double counting = 5461.07769355 -5399.63750314 entropy T*S EENTRO = 0.02855442 eigenvalues EBANDS = -590.65587216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29625278 eV energy without entropy = -90.32480720 energy(sigma->0) = -90.30577092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9649381E-01 (-0.1338607E-01) number of electron 49.9999907 magnetization augmentation part 2.0603218 magnetization Broyden mixing: rms(total) = 0.43373E-01 rms(broyden)= 0.43351E-01 rms(prec ) = 0.91384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 2.3581 1.1156 1.1156 1.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2937.14580362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06103329 PAW double counting = 5751.98401123 -5690.59666733 entropy T*S EENTRO = 0.02826259 eigenvalues EBANDS = -575.12952245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19975897 eV energy without entropy = -90.22802155 energy(sigma->0) = -90.20917983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8816534E-02 (-0.4304481E-02) number of electron 49.9999907 magnetization augmentation part 2.0500476 magnetization Broyden mixing: rms(total) = 0.33325E-01 rms(broyden)= 0.33312E-01 rms(prec ) = 0.60662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 2.3123 2.3123 0.9528 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2945.63120789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41171707 PAW double counting = 5787.10595646 -5725.73176264 entropy T*S EENTRO = 0.02838008 eigenvalues EBANDS = -566.97295282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19094243 eV energy without entropy = -90.21932251 energy(sigma->0) = -90.20040246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5979775E-02 (-0.1560942E-02) number of electron 49.9999907 magnetization augmentation part 2.0579105 magnetization Broyden mixing: rms(total) = 0.21163E-01 rms(broyden)= 0.21144E-01 rms(prec ) = 0.39271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 2.4792 2.4792 1.1533 1.1533 0.9275 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2947.74707697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35990773 PAW double counting = 5714.49404218 -5653.07159777 entropy T*S EENTRO = 0.02802478 eigenvalues EBANDS = -564.85914947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19692221 eV energy without entropy = -90.22494698 energy(sigma->0) = -90.20626380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4902724E-03 (-0.3636754E-03) number of electron 49.9999907 magnetization augmentation part 2.0560117 magnetization Broyden mixing: rms(total) = 0.15578E-01 rms(broyden)= 0.15576E-01 rms(prec ) = 0.28187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 2.6590 2.6590 1.1629 1.1629 0.9287 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2950.09122299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44720520 PAW double counting = 5727.95734717 -5666.53711450 entropy T*S EENTRO = 0.02826877 eigenvalues EBANDS = -562.60082346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19741248 eV energy without entropy = -90.22568125 energy(sigma->0) = -90.20683540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3432835E-02 (-0.5649282E-03) number of electron 49.9999907 magnetization augmentation part 2.0522770 magnetization Broyden mixing: rms(total) = 0.94594E-02 rms(broyden)= 0.94419E-02 rms(prec ) = 0.17899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5764 3.1292 2.2548 2.2548 1.1583 1.1583 0.9514 0.8520 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2951.80092486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48418217 PAW double counting = 5728.01975934 -5666.59611793 entropy T*S EENTRO = 0.02836903 eigenvalues EBANDS = -560.93504038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20084531 eV energy without entropy = -90.22921435 energy(sigma->0) = -90.21030166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3664638E-02 (-0.9984311E-04) number of electron 49.9999907 magnetization augmentation part 2.0526543 magnetization Broyden mixing: rms(total) = 0.68477E-02 rms(broyden)= 0.68471E-02 rms(prec ) = 0.11175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7340 4.5356 2.5259 2.4162 1.1932 1.1932 0.9966 0.9337 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.13402681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51053537 PAW double counting = 5731.46874800 -5670.03998213 entropy T*S EENTRO = 0.02832912 eigenvalues EBANDS = -559.63704082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20450995 eV energy without entropy = -90.23283907 energy(sigma->0) = -90.21395299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2672087E-02 (-0.7517906E-04) number of electron 49.9999907 magnetization augmentation part 2.0528050 magnetization Broyden mixing: rms(total) = 0.26167E-02 rms(broyden)= 0.26127E-02 rms(prec ) = 0.52240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7929 5.3549 2.6850 2.1394 1.6713 1.1742 1.1742 0.9585 0.9585 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.64759318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50833197 PAW double counting = 5724.48569850 -5663.05768557 entropy T*S EENTRO = 0.02830897 eigenvalues EBANDS = -559.12317005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20718204 eV energy without entropy = -90.23549101 energy(sigma->0) = -90.21661836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1919776E-02 (-0.3062561E-04) number of electron 49.9999907 magnetization augmentation part 2.0534575 magnetization Broyden mixing: rms(total) = 0.25695E-02 rms(broyden)= 0.25681E-02 rms(prec ) = 0.39827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 5.9311 2.8744 2.3146 1.8228 0.9266 0.9266 1.1945 1.1945 1.0467 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.52347458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49121720 PAW double counting = 5721.38860905 -5659.95932446 entropy T*S EENTRO = 0.02830035 eigenvalues EBANDS = -559.23335670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20910181 eV energy without entropy = -90.23740217 energy(sigma->0) = -90.21853526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9452774E-03 (-0.9800698E-05) number of electron 49.9999907 magnetization augmentation part 2.0534916 magnetization Broyden mixing: rms(total) = 0.15241E-02 rms(broyden)= 0.15239E-02 rms(prec ) = 0.22418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8261 6.2100 2.8815 2.2811 2.1488 0.9251 0.9251 1.1444 1.1444 1.1421 1.1421 0.9408 1.0277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.61256844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49233392 PAW double counting = 5723.54458261 -5662.11566861 entropy T*S EENTRO = 0.02830784 eigenvalues EBANDS = -559.14596174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21004709 eV energy without entropy = -90.23835494 energy(sigma->0) = -90.21948304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3784030E-03 (-0.8512272E-05) number of electron 49.9999907 magnetization augmentation part 2.0530656 magnetization Broyden mixing: rms(total) = 0.90911E-03 rms(broyden)= 0.90755E-03 rms(prec ) = 0.13345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9153 6.9489 3.6085 2.6173 2.2163 0.9271 0.9271 1.1517 1.1517 1.1390 1.1390 1.1799 0.9461 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.63880822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49360616 PAW double counting = 5725.03564307 -5663.60727987 entropy T*S EENTRO = 0.02831430 eigenvalues EBANDS = -559.12082825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21042549 eV energy without entropy = -90.23873980 energy(sigma->0) = -90.21986360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1733081E-03 (-0.1282880E-05) number of electron 49.9999907 magnetization augmentation part 2.0530741 magnetization Broyden mixing: rms(total) = 0.68303E-03 rms(broyden)= 0.68297E-03 rms(prec ) = 0.92798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9526 7.4083 3.9811 2.5827 2.2564 1.6178 1.1682 1.1682 0.9183 0.9183 1.1823 1.1823 0.9890 0.9890 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.63823218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49319230 PAW double counting = 5725.42446511 -5663.99618841 entropy T*S EENTRO = 0.02831308 eigenvalues EBANDS = -559.12107602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21059880 eV energy without entropy = -90.23891188 energy(sigma->0) = -90.22003650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8533133E-04 (-0.1202737E-05) number of electron 49.9999907 magnetization augmentation part 2.0531027 magnetization Broyden mixing: rms(total) = 0.22784E-03 rms(broyden)= 0.22752E-03 rms(prec ) = 0.34189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0085 7.6370 4.5760 2.6319 2.5549 1.9970 0.9198 0.9198 1.2062 1.2062 1.2855 1.1560 1.1560 0.9291 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.62991746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49300963 PAW double counting = 5725.04484502 -5663.61655793 entropy T*S EENTRO = 0.02831279 eigenvalues EBANDS = -559.12930351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21068413 eV energy without entropy = -90.23899692 energy(sigma->0) = -90.22012173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.4853078E-04 (-0.7455245E-06) number of electron 49.9999907 magnetization augmentation part 2.0531357 magnetization Broyden mixing: rms(total) = 0.15881E-03 rms(broyden)= 0.15859E-03 rms(prec ) = 0.21665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9750 7.7147 4.7106 2.7580 2.4076 2.1227 1.4954 1.1951 1.1951 0.9189 0.9189 1.1577 1.1577 1.0217 1.0217 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.61909794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49261858 PAW double counting = 5724.53752190 -5663.10916711 entropy T*S EENTRO = 0.02831278 eigenvalues EBANDS = -559.13984819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21073266 eV energy without entropy = -90.23904544 energy(sigma->0) = -90.22017026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7285509E-05 (-0.1530328E-06) number of electron 49.9999907 magnetization augmentation part 2.0531357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 979.96377612 -Hartree energ DENC = -2953.61902320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49258930 PAW double counting = 5724.51146537 -5663.08309998 entropy T*S EENTRO = 0.02831195 eigenvalues EBANDS = -559.13991072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21073995 eV energy without entropy = -90.23905190 energy(sigma->0) = -90.22017727 -------------------------------------------------------------------------------------------------------- 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 -79.6718 2 -79.5444 3 -79.5941 4 -79.5272 5 -93.0517 6 -93.0591 7 -92.9122 8 -92.7145 9 -39.6227 10 -39.5597 11 -39.6475 12 -39.6828 13 -39.5179 14 -39.3789 15 -39.6225 16 -39.4666 17 -39.5532 18 -43.9963 E-fermi : -5.7044 XC(G=0): -2.6444 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2062 2.00000 2 -23.9114 2.00000 3 -23.5581 2.00000 4 -23.2558 2.00000 5 -14.0790 2.00000 6 -13.3791 2.00000 7 -12.6059 2.00000 8 -11.4959 2.00000 9 -10.4364 2.00000 10 -9.8489 2.00000 11 -9.3617 2.00000 12 -9.2510 2.00000 13 -8.8101 2.00000 14 -8.7859 2.00000 15 -8.3354 2.00000 16 -8.0602 2.00000 17 -7.8190 2.00000 18 -7.2516 2.00000 19 -7.1721 2.00000 20 -6.9339 2.00000 21 -6.7053 2.00000 22 -6.3647 2.00003 23 -6.1450 2.00785 24 -5.9381 2.06986 25 -5.8448 1.92112 26 -0.0484 0.00000 27 0.2022 0.00000 28 0.5136 0.00000 29 0.6512 0.00000 30 0.9534 0.00000 31 1.1640 0.00000 32 1.4057 0.00000 33 1.5229 0.00000 34 1.5854 0.00000 35 1.7553 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2068 2.00000 2 -23.9117 2.00000 3 -23.5586 2.00000 4 -23.2562 2.00000 5 -14.0792 2.00000 6 -13.3794 2.00000 7 -12.6064 2.00000 8 -11.4966 2.00000 9 -10.4352 2.00000 10 -9.8498 2.00000 11 -9.3647 2.00000 12 -9.2509 2.00000 13 -8.8091 2.00000 14 -8.7856 2.00000 15 -8.3359 2.00000 16 -8.0615 2.00000 17 -7.8198 2.00000 18 -7.2521 2.00000 19 -7.1728 2.00000 20 -6.9362 2.00000 21 -6.7056 2.00000 22 -6.3666 2.00003 23 -6.1461 2.00769 24 -5.9354 2.06928 25 -5.8489 1.93521 26 0.1395 0.00000 27 0.2693 0.00000 28 0.4995 0.00000 29 0.5796 0.00000 30 0.8505 0.00000 31 1.0085 0.00000 32 1.2655 0.00000 33 1.4385 0.00000 34 1.5952 0.00000 35 1.7223 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3169.83684 -980.53751 34.14889 209.67849 1118.77610 n-local 15.58804 15.57125 16.50432 -0.56443 0.15540 0.63370 augment 7.89401 6.30385 7.90500 0.62523 0.59600 0.18101 Kinetic 757.70012 716.65547 761.73873 8.33732 10.38485 7.96951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0254474 -3.5312498 -2.1573373 0.3329483 -0.2840433 -0.9970832 in kB -4.8473033 -5.6576884 -3.4564369 0.5334422 -0.4550878 -1.5975041 external PRESSURE = -4.6538096 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.465E+02 0.180E+03 0.689E+02 0.484E+02 -.197E+03 -.776E+02 -.188E+01 0.162E+02 0.885E+01 0.222E-03 -.811E-03 -.996E-04 -.535E+02 -.508E+02 0.107E+03 0.390E+02 0.489E+02 -.111E+03 0.146E+02 0.207E+01 0.358E+01 0.525E-03 0.311E-04 0.167E-03 0.634E+02 0.795E+02 -.169E+03 -.585E+02 -.848E+02 0.185E+03 -.505E+01 0.540E+01 -.157E+02 -.595E-04 -.505E-03 0.175E-03 0.485E+02 -.135E+03 0.254E+02 -.180E+02 0.120E+03 -.354E+02 -.304E+02 0.145E+02 0.991E+01 0.169E-03 0.180E-03 0.182E-03 0.988E+02 0.151E+03 -.998E+00 -.101E+03 -.154E+03 0.706E+00 0.250E+01 0.232E+01 0.311E-01 -.154E-03 -.147E-03 0.257E-03 -.165E+03 0.624E+02 0.405E+02 0.169E+03 -.634E+02 -.410E+02 -.389E+01 0.131E+01 0.430E+00 0.595E-03 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3.25940 2.30133 5.73664 -0.001617 -0.170343 -0.260200 5.87811 3.44164 4.42607 -0.036345 0.362016 -0.125400 2.61060 5.09376 7.05749 -0.000125 -0.047994 0.023397 5.50442 6.60226 4.00418 0.119340 -0.059912 0.011325 3.35822 1.04991 6.53124 0.033286 -0.021529 0.017237 2.14814 2.21484 4.74500 -0.053985 0.048406 0.073909 6.47296 2.88254 3.19217 0.017901 -0.072137 -0.159913 6.90838 3.48674 5.49810 -0.007443 0.014063 0.143550 1.13468 5.21950 7.27811 0.125364 -0.059779 0.026732 3.42360 5.54693 8.21047 -0.093261 -0.011360 0.139099 4.19995 7.33402 4.11947 0.266907 -0.104596 -0.121692 6.05059 6.90295 2.63885 0.050336 -0.024062 0.129489 6.46253 7.10643 5.06417 -0.244904 -0.124996 -0.235023 2.59065 6.65928 5.32234 -0.164046 -0.001431 0.093906 ----------------------------------------------------------------------------------- total drift: 0.019128 -0.004464 -0.003378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2107399505 eV energy without entropy= -90.2390518991 energy(sigma->0) = -90.22017727 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.976 0.005 4.217 2 1.232 2.972 0.004 4.208 3 1.234 2.983 0.005 4.222 4 1.241 2.967 0.010 4.218 5 0.671 0.960 0.312 1.943 6 0.669 0.962 0.313 1.944 7 0.674 0.962 0.304 1.939 8 0.683 0.957 0.197 1.836 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.148 0.001 0.000 0.148 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 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): 159.430 User time (sec): 158.154 System time (sec): 1.276 Elapsed time (sec): 159.743 Maximum memory used (kb): 894136. Average memory used (kb): N/A Minor page faults: 173152 Major page faults: 0 Voluntary context switches: 4101