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 00:48:56 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 0.467 0.233 0.488- 5 1.64 6 1.65 2 0.517 0.485 0.403- 6 1.64 8 1.66 3 0.323 0.358 0.680- 7 1.64 5 1.65 4 0.343 0.604 0.578- 18 0.97 7 1.65 5 0.330 0.229 0.577- 10 1.48 9 1.49 1 1.64 3 1.65 6 0.584 0.339 0.440- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.279 0.514 0.701- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.527 0.650 0.402- 17 1.49 16 1.49 15 1.50 2 1.66 9 0.329 0.105 0.660- 5 1.49 10 0.213 0.234 0.485- 5 1.48 11 0.647 0.283 0.318- 6 1.49 12 0.682 0.350 0.551- 6 1.49 13 0.131 0.532 0.695- 7 1.49 14 0.341 0.561 0.828- 7 1.48 15 0.401 0.733 0.393- 8 1.50 16 0.593 0.682 0.272- 8 1.49 17 0.605 0.699 0.518- 8 1.49 18 0.298 0.682 0.542- 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) 0.467203910 0.233064670 0.488345750 0.516668580 0.484688180 0.403316190 0.322937510 0.357667110 0.680397310 0.342972130 0.604171880 0.577973990 0.329564240 0.229046320 0.577468340 0.583508190 0.339296490 0.439794350 0.279249620 0.514369730 0.700592280 0.527051010 0.650305570 0.401648620 0.329130340 0.105014000 0.659593670 0.213290950 0.233808380 0.485234630 0.647347500 0.283040010 0.317659630 0.682376960 0.350498340 0.551285470 0.131174850 0.531620360 0.694592300 0.340509470 0.560757560 0.827532210 0.401418090 0.732702440 0.392921490 0.592696630 0.681696750 0.272046040 0.604953230 0.698762710 0.518477430 0.298032920 0.682007450 0.542178280 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) 0.46720391 0.23306467 0.48834575 0.51666858 0.48468818 0.40331619 0.32293751 0.35766711 0.68039731 0.34297213 0.60417188 0.57797399 0.32956424 0.22904632 0.57746834 0.58350819 0.33929649 0.43979435 0.27924962 0.51436973 0.70059228 0.52705101 0.65030557 0.40164862 0.32913034 0.10501400 0.65959367 0.21329095 0.23380838 0.48523463 0.64734750 0.28304001 0.31765963 0.68237696 0.35049834 0.55128547 0.13117485 0.53162036 0.69459230 0.34050947 0.56075756 0.82753221 0.40141809 0.73270244 0.39292149 0.59269663 0.68169675 0.27204604 0.60495323 0.69876271 0.51847743 0.29803292 0.68200745 0.54217828 position of ions in cartesian coordinates (Angst): 4.67203910 2.33064670 4.88345750 5.16668580 4.84688180 4.03316190 3.22937510 3.57667110 6.80397310 3.42972130 6.04171880 5.77973990 3.29564240 2.29046320 5.77468340 5.83508190 3.39296490 4.39794350 2.79249620 5.14369730 7.00592280 5.27051010 6.50305570 4.01648620 3.29130340 1.05014000 6.59593670 2.13290950 2.33808380 4.85234630 6.47347500 2.83040010 3.17659630 6.82376960 3.50498340 5.51285470 1.31174850 5.31620360 6.94592300 3.40509470 5.60757560 8.27532210 4.01418090 7.32702440 3.92921490 5.92696630 6.81696750 2.72046040 6.04953230 6.98762710 5.18477430 2.98032920 6.82007450 5.42178280 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1347 Maximum index for augmentation-charges 4055 (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) : 0.3704907E+03 (-0.1431375E+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 = 1050.96782788 -Hartree energ DENC = -2843.95872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23020866 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00238231 eigenvalues EBANDS = -269.47102505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.49072633 eV energy without entropy = 370.49310864 energy(sigma->0) = 370.49152044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3660914E+03 (-0.3533122E+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 = 1050.96782788 -Hartree energ DENC = -2843.95872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23020866 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00403958 eigenvalues EBANDS = -635.56889664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.39927664 eV energy without entropy = 4.39523706 energy(sigma->0) = 4.39793011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9991800E+02 (-0.9960458E+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 = 1050.96782788 -Hartree energ DENC = -2843.95872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23020866 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02530509 eigenvalues EBANDS = -735.50815846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51871968 eV energy without entropy = -95.54402477 energy(sigma->0) = -95.52715471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4303979E+01 (-0.4293698E+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 = 1050.96782788 -Hartree energ DENC = -2843.95872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23020866 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03767593 eigenvalues EBANDS = -739.82450814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.82269852 eV energy without entropy = -99.86037445 energy(sigma->0) = -99.83525716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8211513E-01 (-0.8208218E-01) number of electron 49.9999966 magnetization augmentation part 2.6695078 magnetization Broyden mixing: rms(total) = 0.22159E+01 rms(broyden)= 0.22149E+01 rms(prec ) = 0.27238E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -2843.95872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23020866 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03694610 eigenvalues EBANDS = -739.90589344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90481364 eV energy without entropy = -99.94175975 energy(sigma->0) = -99.91712901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8494137E+01 (-0.2998992E+01) number of electron 49.9999976 magnetization augmentation part 2.1157591 magnetization Broyden mixing: rms(total) = 0.11590E+01 rms(broyden)= 0.11587E+01 rms(prec ) = 0.12952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 1.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -2946.20381170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86565349 PAW double counting = 3097.99573495 -3036.39643241 entropy T*S EENTRO = 0.02222952 eigenvalues EBANDS = -634.29702923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41067630 eV energy without entropy = -91.43290582 energy(sigma->0) = -91.41808614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8489350E+00 (-0.1751612E+00) number of electron 49.9999977 magnetization augmentation part 2.0282429 magnetization Broyden mixing: rms(total) = 0.47915E+00 rms(broyden)= 0.47909E+00 rms(prec ) = 0.58828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.1289 1.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -2973.14742636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.97018421 PAW double counting = 4716.45966847 -4654.98366599 entropy T*S EENTRO = 0.01934780 eigenvalues EBANDS = -608.48282852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56174131 eV energy without entropy = -90.58108911 energy(sigma->0) = -90.56819058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3975092E+00 (-0.5576193E-01) number of electron 49.9999976 magnetization augmentation part 2.0499709 magnetization Broyden mixing: rms(total) = 0.16483E+00 rms(broyden)= 0.16481E+00 rms(prec ) = 0.23021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.1875 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -2988.77655851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21605729 PAW double counting = 5427.26142031 -5365.79138330 entropy T*S EENTRO = 0.01698972 eigenvalues EBANDS = -593.69373671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16423212 eV energy without entropy = -90.18122184 energy(sigma->0) = -90.16989536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9515742E-01 (-0.1341875E-01) number of electron 49.9999976 magnetization augmentation part 2.0534409 magnetization Broyden mixing: rms(total) = 0.43763E-01 rms(broyden)= 0.43741E-01 rms(prec ) = 0.91657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 2.4041 1.1065 1.1065 1.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3005.10075635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22474388 PAW double counting = 5713.34624975 -5651.92871000 entropy T*S EENTRO = 0.01409072 eigenvalues EBANDS = -578.22767178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06907470 eV energy without entropy = -90.08316543 energy(sigma->0) = -90.07377161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9461108E-02 (-0.5729858E-02) number of electron 49.9999977 magnetization augmentation part 2.0418353 magnetization Broyden mixing: rms(total) = 0.35028E-01 rms(broyden)= 0.35013E-01 rms(prec ) = 0.59772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 2.3267 2.3267 0.9423 1.1538 1.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3014.85338860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62027911 PAW double counting = 5746.83568336 -5685.43259798 entropy T*S EENTRO = 0.01259442 eigenvalues EBANDS = -568.84516299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05961360 eV energy without entropy = -90.07220801 energy(sigma->0) = -90.06381173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4206248E-02 (-0.1457861E-02) number of electron 49.9999977 magnetization augmentation part 2.0484657 magnetization Broyden mixing: rms(total) = 0.14330E-01 rms(broyden)= 0.14324E-01 rms(prec ) = 0.33590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 2.6124 2.2213 0.9710 1.1736 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3015.59052385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51825198 PAW double counting = 5673.57349141 -5612.12312709 entropy T*S EENTRO = 0.01262291 eigenvalues EBANDS = -568.05751429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06381984 eV energy without entropy = -90.07644275 energy(sigma->0) = -90.06802748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1707078E-02 (-0.4591925E-03) number of electron 49.9999976 magnetization augmentation part 2.0492521 magnetization Broyden mixing: rms(total) = 0.13921E-01 rms(broyden)= 0.13918E-01 rms(prec ) = 0.25090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 2.7021 2.7021 0.9466 1.2003 1.2003 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3018.43162749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61542185 PAW double counting = 5684.98324327 -5623.52864230 entropy T*S EENTRO = 0.01246474 eigenvalues EBANDS = -565.31936608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06552692 eV energy without entropy = -90.07799166 energy(sigma->0) = -90.06968183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3673139E-02 (-0.2771061E-03) number of electron 49.9999977 magnetization augmentation part 2.0465238 magnetization Broyden mixing: rms(total) = 0.76423E-02 rms(broyden)= 0.76391E-02 rms(prec ) = 0.14870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 3.9125 2.3814 2.3814 0.9403 1.1026 1.1026 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3019.86829464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62910976 PAW double counting = 5679.85353025 -5618.39703728 entropy T*S EENTRO = 0.01224611 eigenvalues EBANDS = -563.90173334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06920006 eV energy without entropy = -90.08144617 energy(sigma->0) = -90.07328210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3547290E-02 (-0.1260698E-03) number of electron 49.9999977 magnetization augmentation part 2.0458415 magnetization Broyden mixing: rms(total) = 0.66353E-02 rms(broyden)= 0.66336E-02 rms(prec ) = 0.98390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7285 4.5051 2.4254 2.4254 1.1782 1.1782 1.0572 0.9027 0.9423 0.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.32432188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66648415 PAW double counting = 5691.21241070 -5629.75430572 entropy T*S EENTRO = 0.01219958 eigenvalues EBANDS = -562.48819326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07274735 eV energy without entropy = -90.08494693 energy(sigma->0) = -90.07681388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2314347E-02 (-0.3732506E-04) number of electron 49.9999977 magnetization augmentation part 2.0457252 magnetization Broyden mixing: rms(total) = 0.35024E-02 rms(broyden)= 0.35016E-02 rms(prec ) = 0.57578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8366 5.6767 2.6986 2.1752 1.6164 1.0700 1.0700 1.1380 1.1380 0.9327 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.57796463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66521886 PAW double counting = 5686.48340150 -5625.02686382 entropy T*S EENTRO = 0.01222475 eigenvalues EBANDS = -562.23405744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07506170 eV energy without entropy = -90.08728645 energy(sigma->0) = -90.07913661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1654550E-02 (-0.5027619E-04) number of electron 49.9999976 magnetization augmentation part 2.0469579 magnetization Broyden mixing: rms(total) = 0.30363E-02 rms(broyden)= 0.30337E-02 rms(prec ) = 0.43371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 6.2478 3.1042 2.4936 1.9419 1.0735 1.0735 1.1636 1.1636 1.0754 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.46912157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64948735 PAW double counting = 5682.14006067 -5620.68126689 entropy T*S EENTRO = 0.01225249 eigenvalues EBANDS = -562.33110738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07671625 eV energy without entropy = -90.08896874 energy(sigma->0) = -90.08080041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.1011073E-02 (-0.1492137E-04) number of electron 49.9999977 magnetization augmentation part 2.0469736 magnetization Broyden mixing: rms(total) = 0.16899E-02 rms(broyden)= 0.16896E-02 rms(prec ) = 0.21316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9461 6.6982 3.4497 2.5093 2.1812 1.0935 1.0935 1.3725 1.1454 1.1454 0.9029 0.9029 0.8583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.52249623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64914489 PAW double counting = 5684.05020556 -5622.59226359 entropy T*S EENTRO = 0.01223263 eigenvalues EBANDS = -562.27752967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07772732 eV energy without entropy = -90.08995995 energy(sigma->0) = -90.08180486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3170722E-03 (-0.6307324E-05) number of electron 49.9999977 magnetization augmentation part 2.0468288 magnetization Broyden mixing: rms(total) = 0.90282E-03 rms(broyden)= 0.90215E-03 rms(prec ) = 0.11672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0195 7.2907 3.8865 2.5007 2.5007 1.7123 1.0953 1.0953 1.1456 1.1456 1.0347 1.0347 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.49553016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64738864 PAW double counting = 5685.09296610 -5623.63505207 entropy T*S EENTRO = 0.01222919 eigenvalues EBANDS = -562.30302517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07804439 eV energy without entropy = -90.09027359 energy(sigma->0) = -90.08212079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1476026E-03 (-0.1633137E-05) number of electron 49.9999977 magnetization augmentation part 2.0466460 magnetization Broyden mixing: rms(total) = 0.39811E-03 rms(broyden)= 0.39791E-03 rms(prec ) = 0.53380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0235 7.5660 4.2648 2.6722 2.2818 1.9341 1.1060 1.1060 1.1413 1.1413 1.2627 1.0444 1.0444 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.50183785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64827333 PAW double counting = 5686.51245968 -5625.05486503 entropy T*S EENTRO = 0.01223174 eigenvalues EBANDS = -562.29743295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07819200 eV energy without entropy = -90.09042374 energy(sigma->0) = -90.08226924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.4509691E-04 (-0.7428952E-06) number of electron 49.9999977 magnetization augmentation part 2.0465775 magnetization Broyden mixing: rms(total) = 0.34748E-03 rms(broyden)= 0.34736E-03 rms(prec ) = 0.43284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0373 7.6798 4.5878 2.7501 2.3357 2.1803 1.6805 1.1049 1.1049 1.1388 1.1388 1.0996 1.0996 0.8819 0.8886 0.8886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.50748778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64868929 PAW double counting = 5686.51050437 -5625.05290746 entropy T*S EENTRO = 0.01223398 eigenvalues EBANDS = -562.29224857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07823709 eV energy without entropy = -90.09047107 energy(sigma->0) = -90.08231508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2801110E-04 (-0.4409244E-06) number of electron 49.9999977 magnetization augmentation part 2.0466202 magnetization Broyden mixing: rms(total) = 0.18173E-03 rms(broyden)= 0.18166E-03 rms(prec ) = 0.23312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0321 7.7864 4.9068 2.8559 2.6470 2.1998 1.7538 1.1139 1.1139 1.1837 1.1837 1.0719 1.0719 0.9403 0.9403 0.8720 0.8720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.49631566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64811443 PAW double counting = 5685.80933681 -5624.35154410 entropy T*S EENTRO = 0.01223529 eigenvalues EBANDS = -562.30307095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07826510 eV energy without entropy = -90.09050039 energy(sigma->0) = -90.08234353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5597614E-05 (-0.1705742E-06) number of electron 49.9999977 magnetization augmentation part 2.0466202 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1050.96782788 -Hartree energ DENC = -3021.48867177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64768544 PAW double counting = 5685.53118566 -5624.07325577 entropy T*S EENTRO = 0.01223436 eigenvalues EBANDS = -562.31042770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07827070 eV energy without entropy = -90.09050506 energy(sigma->0) = -90.08234882 -------------------------------------------------------------------------------------------------------- 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 -79.5898 2 -79.4152 3 -79.7705 4 -79.9264 5 -93.1270 6 -92.9930 7 -93.1510 8 -92.5895 9 -39.7091 10 -39.6505 11 -39.5002 12 -39.4965 13 -39.7839 14 -39.6840 15 -39.5708 16 -39.2007 17 -39.5141 18 -44.2631 E-fermi : -5.5890 XC(G=0): -2.6172 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4931 2.00000 2 -23.9958 2.00000 3 -23.6253 2.00000 4 -23.2187 2.00000 5 -14.1083 2.00000 6 -13.3164 2.00000 7 -12.7564 2.00000 8 -11.5423 2.00000 9 -10.4732 2.00000 10 -10.0702 2.00000 11 -9.4144 2.00000 12 -9.2738 2.00000 13 -8.9156 2.00000 14 -8.9022 2.00000 15 -8.2912 2.00000 16 -8.1556 2.00000 17 -7.9370 2.00000 18 -7.3349 2.00000 19 -7.2651 2.00000 20 -6.9540 2.00000 21 -6.7854 2.00000 22 -6.2837 2.00001 23 -6.1615 2.00039 24 -6.1146 2.00128 25 -5.7563 1.99753 26 -0.0483 0.00000 27 0.2708 0.00000 28 0.4239 0.00000 29 0.6542 0.00000 30 0.8614 0.00000 31 1.2165 0.00000 32 1.3406 0.00000 33 1.5134 0.00000 34 1.6260 0.00000 35 1.7116 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4936 2.00000 2 -23.9964 2.00000 3 -23.6257 2.00000 4 -23.2192 2.00000 5 -14.1085 2.00000 6 -13.3169 2.00000 7 -12.7567 2.00000 8 -11.5431 2.00000 9 -10.4720 2.00000 10 -10.0713 2.00000 11 -9.4162 2.00000 12 -9.2739 2.00000 13 -8.9154 2.00000 14 -8.9019 2.00000 15 -8.2916 2.00000 16 -8.1563 2.00000 17 -7.9379 2.00000 18 -7.3354 2.00000 19 -7.2658 2.00000 20 -6.9563 2.00000 21 -6.7864 2.00000 22 -6.2851 2.00001 23 -6.1590 2.00042 24 -6.1166 2.00122 25 -5.7592 2.00388 26 0.1327 0.00000 27 0.2817 0.00000 28 0.4307 0.00000 29 0.6402 0.00000 30 0.7593 0.00000 31 0.9835 0.00000 32 1.2688 0.00000 33 1.4101 0.00000 34 1.6136 0.00000 35 1.6838 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0782707009 eV energy without entropy= -90.0905050648 energy(sigma->0) = -90.08234882 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.973 0.005 4.210 3 1.235 2.974 0.005 4.214 4 1.244 2.966 0.010 4.220 5 0.672 0.957 0.305 1.935 6 0.669 0.952 0.305 1.927 7 0.675 0.966 0.304 1.945 8 0.681 0.960 0.206 1.847 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.029 User time (sec): 158.293 System time (sec): 0.736 Elapsed time (sec): 159.240 Maximum memory used (kb): 897424. Average memory used (kb): N/A Minor page faults: 126177 Major page faults: 0 Voluntary context switches: 3398