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 00:01:23 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 0.472 0.218 0.489- 5 1.64 6 1.64 2 0.557 0.459 0.401- 6 1.64 8 1.64 3 0.330 0.354 0.676- 7 1.64 5 1.65 4 0.367 0.586 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.515 0.674- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.331 0.101 0.665- 5 1.48 10 0.218 0.225 0.485- 5 1.48 11 0.663 0.244 0.324- 6 1.48 12 0.696 0.316 0.559- 6 1.49 13 0.152 0.538 0.665- 7 1.49 14 0.356 0.573 0.800- 7 1.49 15 0.333 0.839 0.416- 18 0.75 16 0.473 0.684 0.333- 8 1.48 17 0.607 0.670 0.539- 8 1.49 18 0.316 0.817 0.485- 15 0.75 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) 0.471691480 0.217907110 0.488986600 0.556774050 0.458752600 0.401473810 0.330377920 0.353918300 0.675508270 0.367189940 0.585789710 0.543612550 0.334020620 0.221010730 0.578012980 0.602133030 0.307223650 0.443930100 0.298707690 0.515200730 0.674497840 0.503789780 0.605033440 0.453803280 0.330574360 0.101120860 0.664815360 0.218278420 0.225475830 0.485193940 0.663126470 0.244288520 0.324373170 0.696279890 0.315927340 0.558939250 0.151789330 0.537769610 0.665076960 0.356033000 0.572759580 0.799593920 0.333134090 0.839396200 0.415880850 0.472624000 0.683874310 0.332717530 0.607071030 0.670305450 0.539264300 0.316491010 0.816763990 0.485377290 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) 0.47169148 0.21790711 0.48898660 0.55677405 0.45875260 0.40147381 0.33037792 0.35391830 0.67550827 0.36718994 0.58578971 0.54361255 0.33402062 0.22101073 0.57801298 0.60213303 0.30722365 0.44393010 0.29870769 0.51520073 0.67449784 0.50378978 0.60503344 0.45380328 0.33057436 0.10112086 0.66481536 0.21827842 0.22547583 0.48519394 0.66312647 0.24428852 0.32437317 0.69627989 0.31592734 0.55893925 0.15178933 0.53776961 0.66507696 0.35603300 0.57275958 0.79959392 0.33313409 0.83939620 0.41588085 0.47262400 0.68387431 0.33271753 0.60707103 0.67030545 0.53926430 0.31649101 0.81676399 0.48537729 position of ions in cartesian coordinates (Angst): 4.71691480 2.17907110 4.88986600 5.56774050 4.58752600 4.01473810 3.30377920 3.53918300 6.75508270 3.67189940 5.85789710 5.43612550 3.34020620 2.21010730 5.78012980 6.02133030 3.07223650 4.43930100 2.98707690 5.15200730 6.74497840 5.03789780 6.05033440 4.53803280 3.30574360 1.01120860 6.64815360 2.18278420 2.25475830 4.85193940 6.63126470 2.44288520 3.24373170 6.96279890 3.15927340 5.58939250 1.51789330 5.37769610 6.65076960 3.56033000 5.72759580 7.99593920 3.33134090 8.39396200 4.15880850 4.72624000 6.83874310 3.32717530 6.07071030 6.70305450 5.39264300 3.16491010 8.16763990 4.85377290 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1343 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3766544E+03 (-0.1428434E+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 = 1105.37320302 -Hartree energ DENC = -2895.34393053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26463198 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00619955 eigenvalues EBANDS = -266.37050911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.65441291 eV energy without entropy = 376.64821335 energy(sigma->0) = 376.65234639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3728010E+03 (-0.3592746E+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 = 1105.37320302 -Hartree energ DENC = -2895.34393053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26463198 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00477954 eigenvalues EBANDS = -639.17006522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85343678 eV energy without entropy = 3.84865725 energy(sigma->0) = 3.85184360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1006988E+03 (-0.1003673E+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 = 1105.37320302 -Hartree energ DENC = -2895.34393053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26463198 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01553058 eigenvalues EBANDS = -739.87965535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.84540230 eV energy without entropy = -96.86093288 energy(sigma->0) = -96.85057916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4301196E+01 (-0.4291427E+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 = 1105.37320302 -Hartree energ DENC = -2895.34393053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26463198 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02056501 eigenvalues EBANDS = -744.18588543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14659795 eV energy without entropy = -101.16716296 energy(sigma->0) = -101.15345296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8401221E-01 (-0.8397610E-01) number of electron 49.9999973 magnetization augmentation part 2.6989987 magnetization Broyden mixing: rms(total) = 0.22773E+01 rms(broyden)= 0.22764E+01 rms(prec ) = 0.27791E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -2895.34393053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26463198 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02015708 eigenvalues EBANDS = -744.26948972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23061017 eV energy without entropy = -101.25076725 energy(sigma->0) = -101.23732919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8649512E+01 (-0.3081824E+01) number of electron 49.9999974 magnetization augmentation part 2.1317798 magnetization Broyden mixing: rms(total) = 0.11926E+01 rms(broyden)= 0.11922E+01 rms(prec ) = 0.13252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 1.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -2997.40791058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.07186583 PAW double counting = 3168.05892548 -3106.45354774 entropy T*S EENTRO = 0.01917392 eigenvalues EBANDS = -638.87795902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58109789 eV energy without entropy = -92.60027181 energy(sigma->0) = -92.58748920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8727428E+00 (-0.1697953E+00) number of electron 49.9999974 magnetization augmentation part 2.0448836 magnetization Broyden mixing: rms(total) = 0.48138E+00 rms(broyden)= 0.48132E+00 rms(prec ) = 0.58590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1129 1.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3024.31464405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25718769 PAW double counting = 4905.33888424 -4843.86451875 entropy T*S EENTRO = 0.01680063 eigenvalues EBANDS = -613.15041910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70835512 eV energy without entropy = -91.72515575 energy(sigma->0) = -91.71395533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3808177E+00 (-0.5549393E-01) number of electron 49.9999974 magnetization augmentation part 2.0643647 magnetization Broyden mixing: rms(total) = 0.16261E+00 rms(broyden)= 0.16259E+00 rms(prec ) = 0.22254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.1919 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3040.16151653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55673656 PAW double counting = 5683.32349334 -5621.86113162 entropy T*S EENTRO = 0.01522962 eigenvalues EBANDS = -598.20870297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32753738 eV energy without entropy = -91.34276700 energy(sigma->0) = -91.33261392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8370826E-01 (-0.1305198E-01) number of electron 49.9999975 magnetization augmentation part 2.0665345 magnetization Broyden mixing: rms(total) = 0.42574E-01 rms(broyden)= 0.42551E-01 rms(prec ) = 0.86757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5964 2.4676 1.0971 1.0971 1.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3056.04268972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55385163 PAW double counting = 5990.45718010 -5929.04844656 entropy T*S EENTRO = 0.01515851 eigenvalues EBANDS = -583.18723731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24382912 eV energy without entropy = -91.25898763 energy(sigma->0) = -91.24888196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9431668E-02 (-0.4807852E-02) number of electron 49.9999975 magnetization augmentation part 2.0555851 magnetization Broyden mixing: rms(total) = 0.31108E-01 rms(broyden)= 0.31095E-01 rms(prec ) = 0.54040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 2.5056 2.5056 0.9481 1.1590 1.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3066.46768698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96079868 PAW double counting = 6005.44970691 -5944.05650157 entropy T*S EENTRO = 0.01554128 eigenvalues EBANDS = -573.14460999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23439745 eV energy without entropy = -91.24993873 energy(sigma->0) = -91.23957788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4801029E-02 (-0.1483956E-02) number of electron 49.9999975 magnetization augmentation part 2.0635592 magnetization Broyden mixing: rms(total) = 0.16100E-01 rms(broyden)= 0.16091E-01 rms(prec ) = 0.30837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 2.8354 2.0138 2.0138 0.9399 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3067.55997302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84843532 PAW double counting = 5913.20311638 -5851.75954843 entropy T*S EENTRO = 0.01545453 eigenvalues EBANDS = -571.99503748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23919848 eV energy without entropy = -91.25465301 energy(sigma->0) = -91.24434999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2906544E-02 (-0.3265076E-03) number of electron 49.9999975 magnetization augmentation part 2.0643049 magnetization Broyden mixing: rms(total) = 0.13151E-01 rms(broyden)= 0.13150E-01 rms(prec ) = 0.20940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 3.7085 2.6048 1.9781 0.9729 1.0512 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3070.57214111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94946583 PAW double counting = 5935.93041566 -5874.48384232 entropy T*S EENTRO = 0.01539760 eigenvalues EBANDS = -569.08975490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24210502 eV energy without entropy = -91.25750262 energy(sigma->0) = -91.24723756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.3869372E-02 (-0.2261233E-03) number of electron 49.9999975 magnetization augmentation part 2.0605092 magnetization Broyden mixing: rms(total) = 0.47981E-02 rms(broyden)= 0.47918E-02 rms(prec ) = 0.90200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8632 4.4771 2.5509 2.1888 1.4178 0.9732 0.9985 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.29254967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97423671 PAW double counting = 5941.09220227 -5879.64987479 entropy T*S EENTRO = 0.01546404 eigenvalues EBANDS = -567.39380717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24597440 eV energy without entropy = -91.26143843 energy(sigma->0) = -91.25112907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3114509E-02 (-0.5135645E-04) number of electron 49.9999975 magnetization augmentation part 2.0603547 magnetization Broyden mixing: rms(total) = 0.37748E-02 rms(broyden)= 0.37736E-02 rms(prec ) = 0.58809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9807 5.7379 2.7230 2.4459 1.6529 0.9154 1.0831 1.0831 1.0924 1.0924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.88638317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98255722 PAW double counting = 5947.35324601 -5885.91144648 entropy T*S EENTRO = 0.01547864 eigenvalues EBANDS = -566.81089535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24908890 eV energy without entropy = -91.26456754 energy(sigma->0) = -91.25424845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2102270E-02 (-0.1836762E-04) number of electron 49.9999975 magnetization augmentation part 2.0600716 magnetization Broyden mixing: rms(total) = 0.36122E-02 rms(broyden)= 0.36119E-02 rms(prec ) = 0.48187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0222 6.4023 2.8123 2.4411 2.0233 1.1884 1.1884 0.9518 0.9518 1.1312 1.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3073.11413875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98565446 PAW double counting = 5947.81596014 -5886.37594641 entropy T*S EENTRO = 0.01546152 eigenvalues EBANDS = -566.58653635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25119117 eV energy without entropy = -91.26665270 energy(sigma->0) = -91.25634501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1073266E-02 (-0.3640476E-04) number of electron 49.9999975 magnetization augmentation part 2.0616242 magnetization Broyden mixing: rms(total) = 0.22425E-02 rms(broyden)= 0.22401E-02 rms(prec ) = 0.29497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0087 6.8611 3.1697 2.5332 2.0056 1.1762 0.9369 0.9369 1.1474 1.1474 1.0904 1.0904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.85810334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96703774 PAW double counting = 5938.20644023 -5876.76267983 entropy T*S EENTRO = 0.01543042 eigenvalues EBANDS = -566.82874388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25226444 eV energy without entropy = -91.26769486 energy(sigma->0) = -91.25740791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2552058E-03 (-0.4248356E-05) number of electron 49.9999975 magnetization augmentation part 2.0614237 magnetization Broyden mixing: rms(total) = 0.13880E-02 rms(broyden)= 0.13878E-02 rms(prec ) = 0.17840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0653 7.1984 3.6086 2.6357 2.2642 1.7444 1.2251 1.2251 1.1216 1.1216 0.9204 0.9204 0.7977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.89728806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96924446 PAW double counting = 5940.23451006 -5878.79170471 entropy T*S EENTRO = 0.01544996 eigenvalues EBANDS = -566.79108558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25251965 eV energy without entropy = -91.26796961 energy(sigma->0) = -91.25766963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2662105E-03 (-0.6211707E-05) number of electron 49.9999975 magnetization augmentation part 2.0610815 magnetization Broyden mixing: rms(total) = 0.10303E-02 rms(broyden)= 0.10298E-02 rms(prec ) = 0.13085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0315 7.3788 4.1257 2.5115 2.5115 1.8392 1.1385 1.1385 1.0565 1.0565 0.9276 0.9276 0.8990 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.88246653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96916425 PAW double counting = 5941.09450012 -5879.65196663 entropy T*S EENTRO = 0.01545921 eigenvalues EBANDS = -566.80583050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25278586 eV energy without entropy = -91.26824507 energy(sigma->0) = -91.25793893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3109181E-04 (-0.7405430E-06) number of electron 49.9999975 magnetization augmentation part 2.0610896 magnetization Broyden mixing: rms(total) = 0.46053E-03 rms(broyden)= 0.46038E-03 rms(prec ) = 0.58331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0143 7.5710 4.2503 2.6755 2.4122 1.8976 1.1040 1.1040 1.1411 1.1411 1.0533 1.0533 0.9301 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.86792734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96848787 PAW double counting = 5940.82845162 -5879.38587391 entropy T*S EENTRO = 0.01544769 eigenvalues EBANDS = -566.81975710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25281695 eV energy without entropy = -91.26826464 energy(sigma->0) = -91.25796618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3649551E-04 (-0.1511391E-05) number of electron 49.9999975 magnetization augmentation part 2.0610751 magnetization Broyden mixing: rms(total) = 0.49211E-03 rms(broyden)= 0.49169E-03 rms(prec ) = 0.62131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0167 7.7754 4.5874 2.6564 2.6564 1.7959 1.7959 0.9451 0.9451 1.1240 1.1240 1.0911 1.0911 0.9321 0.9321 0.7992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.87175618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96888262 PAW double counting = 5941.18379664 -5879.74131692 entropy T*S EENTRO = 0.01544148 eigenvalues EBANDS = -566.81625530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25285344 eV energy without entropy = -91.26829492 energy(sigma->0) = -91.25800060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2003285E-04 (-0.2969099E-06) number of electron 49.9999975 magnetization augmentation part 2.0610722 magnetization Broyden mixing: rms(total) = 0.41295E-03 rms(broyden)= 0.41293E-03 rms(prec ) = 0.52245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0183 7.9411 4.8461 2.9143 2.5056 2.0449 2.0449 0.9977 0.9977 1.1403 1.1403 1.0681 1.0681 0.9374 0.9374 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.87323597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96895445 PAW double counting = 5941.66528007 -5880.22289139 entropy T*S EENTRO = 0.01544384 eigenvalues EBANDS = -566.81477871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25287348 eV energy without entropy = -91.26831732 energy(sigma->0) = -91.25802142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.6179494E-05 (-0.2484714E-06) number of electron 49.9999975 magnetization augmentation part 2.0610722 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.37320302 -Hartree energ DENC = -3072.88139366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96944728 PAW double counting = 5942.07775043 -5880.63548266 entropy T*S EENTRO = 0.01544839 eigenvalues EBANDS = -566.80700365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25287966 eV energy without entropy = -91.26832804 energy(sigma->0) = -91.25802912 -------------------------------------------------------------------------------------------------------- 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 -79.6834 2 -79.7013 3 -79.7102 4 -79.7371 5 -93.1181 6 -93.1109 7 -93.1427 8 -93.1449 9 -39.7094 10 -39.6646 11 -39.7087 12 -39.6437 13 -39.6717 14 -39.6756 15 -40.3660 16 -39.7278 17 -39.7013 18 -40.3894 E-fermi : -5.7472 XC(G=0): -2.5806 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3463 2.00000 2 -23.8157 2.00000 3 -23.7985 2.00000 4 -23.2474 2.00000 5 -14.2742 2.00000 6 -13.0626 2.00000 7 -13.0085 2.00000 8 -11.0373 2.00000 9 -10.3544 2.00000 10 -9.7822 2.00000 11 -9.5556 2.00000 12 -9.2605 2.00000 13 -9.1547 2.00000 14 -8.9092 2.00000 15 -8.6940 2.00000 16 -8.4818 2.00000 17 -8.0715 2.00000 18 -7.6916 2.00000 19 -7.6125 2.00000 20 -7.1503 2.00000 21 -6.9508 2.00000 22 -6.8004 2.00000 23 -6.2401 2.00271 24 -6.1787 2.00930 25 -5.9099 1.98668 26 0.1917 0.00000 27 0.4170 0.00000 28 0.4713 0.00000 29 0.6187 0.00000 30 0.7866 0.00000 31 1.3115 0.00000 32 1.4026 0.00000 33 1.4874 0.00000 34 1.5395 0.00000 35 1.7575 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3466 2.00000 2 -23.8161 2.00000 3 -23.7990 2.00000 4 -23.2480 2.00000 5 -14.2743 2.00000 6 -13.0630 2.00000 7 -13.0088 2.00000 8 -11.0379 2.00000 9 -10.3531 2.00000 10 -9.7836 2.00000 11 -9.5559 2.00000 12 -9.2611 2.00000 13 -9.1559 2.00000 14 -8.9094 2.00000 15 -8.6941 2.00000 16 -8.4825 2.00000 17 -8.0718 2.00000 18 -7.6925 2.00000 19 -7.6136 2.00000 20 -7.1515 2.00000 21 -6.9517 2.00000 22 -6.8016 2.00000 23 -6.2377 2.00286 24 -6.1780 2.00943 25 -5.9167 2.00242 26 0.3228 0.00000 27 0.3755 0.00000 28 0.5756 0.00000 29 0.6625 0.00000 30 0.7588 0.00000 31 0.9627 0.00000 32 1.3758 0.00000 33 1.4229 0.00000 34 1.7016 0.00000 35 1.7323 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.368E+02 0.194E+03 0.652E+02 0.384E+02 -.212E+03 -.739E+02 -.152E+01 0.177E+02 0.873E+01 0.409E-04 0.114E-03 0.170E-03 -.117E+03 -.432E+02 0.170E+03 0.119E+03 0.445E+02 -.189E+03 -.120E+01 -.111E+01 0.191E+02 0.764E-04 0.188E-03 -.479E-03 0.681E+02 0.634E+02 -.194E+03 -.626E+02 -.693E+02 0.213E+03 -.547E+01 0.581E+01 -.190E+02 -.623E-05 0.212E-04 0.508E-03 0.971E+02 -.152E+03 0.131E+02 -.110E+03 0.162E+03 -.216E+02 0.132E+02 -.990E+01 0.841E+01 0.213E-03 0.246E-04 0.150E-03 0.118E+03 0.141E+03 -.164E+02 -.121E+03 -.143E+03 0.161E+02 0.268E+01 0.219E+01 0.398E+00 -.197E-04 0.389E-03 0.417E-03 -.172E+03 0.768E+02 0.396E+02 0.175E+03 -.774E+02 -.393E+02 -.324E+01 0.467E+00 -.214E+00 -.161E-03 0.558E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.2528796560 eV energy without entropy= -91.2683280424 energy(sigma->0) = -91.25802912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.977 0.005 4.219 3 1.237 2.970 0.005 4.213 4 1.236 2.978 0.005 4.219 5 0.674 0.960 0.306 1.940 6 0.673 0.961 0.309 1.942 7 0.673 0.959 0.309 1.941 8 0.674 0.958 0.306 1.938 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.161 User time (sec): 155.445 System time (sec): 0.716 Elapsed time (sec): 156.343 Maximum memory used (kb): 888152. Average memory used (kb): N/A Minor page faults: 134190 Major page faults: 0 Voluntary context switches: 2690