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 0.470 0.221 0.487- 5 1.64 6 1.64 2 0.552 0.463 0.403- 6 1.63 8 1.64 3 0.329 0.354 0.677- 7 1.64 5 1.65 4 0.369 0.588 0.549- 7 1.64 8 1.65 5 0.332 0.224 0.575- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.299 0.516 0.679- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.503 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.327 0.103 0.659- 5 1.48 10 0.218 0.233 0.482- 5 1.48 11 0.662 0.256 0.322- 6 1.48 12 0.692 0.324 0.559- 6 1.49 13 0.152 0.539 0.670- 7 1.49 14 0.355 0.570 0.806- 7 1.49 15 0.351 0.817 0.422- 18 0.76 16 0.482 0.684 0.328- 8 1.48 17 0.604 0.681 0.539- 8 1.49 18 0.315 0.776 0.475- 15 0.76 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) 0.470046120 0.220674810 0.487122720 0.551653380 0.463307320 0.403380060 0.329395750 0.354219910 0.676502280 0.368777510 0.587827410 0.548934280 0.331974070 0.224252420 0.575444660 0.599214150 0.312826630 0.443871650 0.299084520 0.515754760 0.678674830 0.502824540 0.610657720 0.454769680 0.326672380 0.102751790 0.659271960 0.217525460 0.232704380 0.481899650 0.661752990 0.255951750 0.322170680 0.692212720 0.324432040 0.559370530 0.152122870 0.539336150 0.670417190 0.354977320 0.570351510 0.805898810 0.351056730 0.817273070 0.422285180 0.481706210 0.683898910 0.327930750 0.604246960 0.680517070 0.538610290 0.314842460 0.775780310 0.474502750 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) 0.47004612 0.22067481 0.48712272 0.55165338 0.46330732 0.40338006 0.32939575 0.35421991 0.67650228 0.36877751 0.58782741 0.54893428 0.33197407 0.22425242 0.57544466 0.59921415 0.31282663 0.44387165 0.29908452 0.51575476 0.67867483 0.50282454 0.61065772 0.45476968 0.32667238 0.10275179 0.65927196 0.21752546 0.23270438 0.48189965 0.66175299 0.25595175 0.32217068 0.69221272 0.32443204 0.55937053 0.15212287 0.53933615 0.67041719 0.35497732 0.57035151 0.80589881 0.35105673 0.81727307 0.42228518 0.48170621 0.68389891 0.32793075 0.60424696 0.68051707 0.53861029 0.31484246 0.77578031 0.47450275 position of ions in cartesian coordinates (Angst): 4.70046120 2.20674810 4.87122720 5.51653380 4.63307320 4.03380060 3.29395750 3.54219910 6.76502280 3.68777510 5.87827410 5.48934280 3.31974070 2.24252420 5.75444660 5.99214150 3.12826630 4.43871650 2.99084520 5.15754760 6.78674830 5.02824540 6.10657720 4.54769680 3.26672380 1.02751790 6.59271960 2.17525460 2.32704380 4.81899650 6.61752990 2.55951750 3.22170680 6.92212720 3.24432040 5.59370530 1.52122870 5.39336150 6.70417190 3.54977320 5.70351510 8.05898810 3.51056730 8.17273070 4.22285180 4.81706210 6.83898910 3.27930750 6.04246960 6.80517070 5.38610290 3.14842460 7.75780310 4.74502750 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1352 Maximum index for augmentation-charges 4066 (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) : 0.3783012E+03 (-0.1428472E+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 = 1127.91765063 -Hartree energ DENC = -2916.83595835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44988859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00016763 eigenvalues EBANDS = -265.95506069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 378.30117054 eV energy without entropy = 378.30133818 energy(sigma->0) = 378.30122642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3745516E+03 (-0.3623215E+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 = 1127.91765063 -Hartree energ DENC = -2916.83595835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44988859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00623565 eigenvalues EBANDS = -640.51303624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.74959827 eV energy without entropy = 3.74336262 energy(sigma->0) = 3.74751972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1002132E+03 (-0.9989221E+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 = 1127.91765063 -Hartree energ DENC = -2916.83595835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44988859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01541479 eigenvalues EBANDS = -740.73540835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.46359469 eV energy without entropy = -96.47900948 energy(sigma->0) = -96.46873295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4435623E+01 (-0.4424923E+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 = 1127.91765063 -Hartree energ DENC = -2916.83595835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44988859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029981 eigenvalues EBANDS = -745.17591670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.89921803 eV energy without entropy = -100.91951784 energy(sigma->0) = -100.90598463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8728697E-01 (-0.8725206E-01) number of electron 50.0000081 magnetization augmentation part 2.7000435 magnetization Broyden mixing: rms(total) = 0.22794E+01 rms(broyden)= 0.22786E+01 rms(prec ) = 0.27804E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -2916.83595835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44988859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01989541 eigenvalues EBANDS = -745.26279928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98650500 eV energy without entropy = -101.00640041 energy(sigma->0) = -100.99313681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8639267E+01 (-0.3068552E+01) number of electron 50.0000068 magnetization augmentation part 2.1346860 magnetization Broyden mixing: rms(total) = 0.11941E+01 rms(broyden)= 0.11937E+01 rms(prec ) = 0.13266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 1.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3019.01321664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.22625986 PAW double counting = 3172.23607971 -3110.63439519 entropy T*S EENTRO = 0.02087365 eigenvalues EBANDS = -639.73564115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.34723794 eV energy without entropy = -92.36811158 energy(sigma->0) = -92.35419582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8770915E+00 (-0.1670297E+00) number of electron 50.0000067 magnetization augmentation part 2.0467531 magnetization Broyden mixing: rms(total) = 0.48207E+00 rms(broyden)= 0.48201E+00 rms(prec ) = 0.58680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.1121 1.4483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3046.23918104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41160377 PAW double counting = 4920.07792030 -4858.61119884 entropy T*S EENTRO = 0.01794024 eigenvalues EBANDS = -613.68003269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47014644 eV energy without entropy = -91.48808668 energy(sigma->0) = -91.47612652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3834784E+00 (-0.5560884E-01) number of electron 50.0000067 magnetization augmentation part 2.0660094 magnetization Broyden mixing: rms(total) = 0.16280E+00 rms(broyden)= 0.16278E+00 rms(prec ) = 0.22308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.1887 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3062.22702351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.70693316 PAW double counting = 5700.61518245 -5639.16126372 entropy T*S EENTRO = 0.01581795 eigenvalues EBANDS = -598.58911616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08666801 eV energy without entropy = -91.10248596 energy(sigma->0) = -91.09194066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8460470E-01 (-0.1339145E-01) number of electron 50.0000067 magnetization augmentation part 2.0683825 magnetization Broyden mixing: rms(total) = 0.42595E-01 rms(broyden)= 0.42574E-01 rms(prec ) = 0.86897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5947 2.4631 1.0979 1.0979 1.7198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3078.21382146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70198791 PAW double counting = 6006.85504377 -5945.45532953 entropy T*S EENTRO = 0.01562138 eigenvalues EBANDS = -583.45836720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00206331 eV energy without entropy = -91.01768469 energy(sigma->0) = -91.00727044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9575279E-02 (-0.4910933E-02) number of electron 50.0000067 magnetization augmentation part 2.0575321 magnetization Broyden mixing: rms(total) = 0.31359E-01 rms(broyden)= 0.31346E-01 rms(prec ) = 0.54040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6298 2.4612 2.4612 0.9350 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3088.74274549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11300998 PAW double counting = 6022.86222452 -5961.47784510 entropy T*S EENTRO = 0.01595720 eigenvalues EBANDS = -573.31589096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99248803 eV energy without entropy = -91.00844523 energy(sigma->0) = -90.99780710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4471630E-02 (-0.1266157E-02) number of electron 50.0000067 magnetization augmentation part 2.0643748 magnetization Broyden mixing: rms(total) = 0.13762E-01 rms(broyden)= 0.13754E-01 rms(prec ) = 0.29838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 2.7697 2.2242 0.9312 1.1506 1.1506 1.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3089.72072644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00894478 PAW double counting = 5937.33140712 -5875.90013352 entropy T*S EENTRO = 0.01581683 eigenvalues EBANDS = -572.28507026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99695966 eV energy without entropy = -91.01277649 energy(sigma->0) = -91.00223194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3199480E-02 (-0.3889820E-03) number of electron 50.0000067 magnetization augmentation part 2.0668827 magnetization Broyden mixing: rms(total) = 0.15342E-01 rms(broyden)= 0.15340E-01 rms(prec ) = 0.23468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7219 3.3268 2.6428 1.8023 1.0112 1.0112 1.1294 1.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3092.46760067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08715167 PAW double counting = 5949.02504979 -5887.58574185 entropy T*S EENTRO = 0.01575449 eigenvalues EBANDS = -569.62757439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00015914 eV energy without entropy = -91.01591363 energy(sigma->0) = -91.00541064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3615052E-02 (-0.3054903E-03) number of electron 50.0000067 magnetization augmentation part 2.0621906 magnetization Broyden mixing: rms(total) = 0.56814E-02 rms(broyden)= 0.56735E-02 rms(prec ) = 0.10311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7733 4.1379 2.5176 2.2326 1.1171 1.1171 0.9814 1.0415 1.0415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3094.27042808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11945990 PAW double counting = 5955.97537833 -5894.54206493 entropy T*S EENTRO = 0.01585554 eigenvalues EBANDS = -567.85477677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00377419 eV energy without entropy = -91.01962973 energy(sigma->0) = -91.00905937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2466021E-02 (-0.6182037E-04) number of electron 50.0000067 magnetization augmentation part 2.0614955 magnetization Broyden mixing: rms(total) = 0.59917E-02 rms(broyden)= 0.59908E-02 rms(prec ) = 0.84914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9030 5.4130 2.6578 2.3898 1.5291 1.1013 1.1013 0.9205 1.0070 1.0070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.08408011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14120476 PAW double counting = 5966.40800978 -5904.97567132 entropy T*S EENTRO = 0.01584890 eigenvalues EBANDS = -567.06435404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00624021 eV energy without entropy = -91.02208911 energy(sigma->0) = -91.01152318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2736178E-02 (-0.3231308E-04) number of electron 50.0000067 magnetization augmentation part 2.0618473 magnetization Broyden mixing: rms(total) = 0.37236E-02 rms(broyden)= 0.37232E-02 rms(prec ) = 0.51510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9796 6.2812 2.7748 2.4453 2.0758 0.9612 0.9612 1.1054 1.1054 1.0428 1.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.30318045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13755968 PAW double counting = 5962.32176708 -5900.89044418 entropy T*S EENTRO = 0.01583862 eigenvalues EBANDS = -566.84331898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00897639 eV energy without entropy = -91.02481501 energy(sigma->0) = -91.01425593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1277165E-02 (-0.5343825E-04) number of electron 50.0000067 magnetization augmentation part 2.0639439 magnetization Broyden mixing: rms(total) = 0.33797E-02 rms(broyden)= 0.33772E-02 rms(prec ) = 0.43291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 6.8147 3.2960 2.6077 1.8792 1.6179 1.0980 1.0980 1.1334 1.1334 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.04253517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11653008 PAW double counting = 5953.59948810 -5892.16404596 entropy T*S EENTRO = 0.01581210 eigenvalues EBANDS = -567.08830454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01025356 eV energy without entropy = -91.02606566 energy(sigma->0) = -91.01552426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5146412E-03 (-0.1558695E-04) number of electron 50.0000067 magnetization augmentation part 2.0630738 magnetization Broyden mixing: rms(total) = 0.10316E-02 rms(broyden)= 0.10301E-02 rms(prec ) = 0.13194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 7.1529 3.5319 2.6237 2.2780 1.7465 1.0792 1.0792 1.0988 1.0988 0.9003 0.9034 0.9034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.15670385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12360275 PAW double counting = 5958.84355404 -5897.41016051 entropy T*S EENTRO = 0.01582421 eigenvalues EBANDS = -566.97968667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01076820 eV energy without entropy = -91.02659241 energy(sigma->0) = -91.01604293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1756116E-03 (-0.2953532E-05) number of electron 50.0000067 magnetization augmentation part 2.0630111 magnetization Broyden mixing: rms(total) = 0.61524E-03 rms(broyden)= 0.61508E-03 rms(prec ) = 0.79079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0419 7.4150 4.0124 2.4903 2.4656 1.8096 1.1130 1.1130 1.1279 1.1279 1.0268 1.0268 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.09498285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12031972 PAW double counting = 5958.54427290 -5897.11039598 entropy T*S EENTRO = 0.01582234 eigenvalues EBANDS = -567.03878176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01094381 eV energy without entropy = -91.02676615 energy(sigma->0) = -91.01621792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6221834E-04 (-0.6937466E-06) number of electron 50.0000067 magnetization augmentation part 2.0629670 magnetization Broyden mixing: rms(total) = 0.21523E-03 rms(broyden)= 0.21493E-03 rms(prec ) = 0.32813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0693 7.6788 4.4765 2.6182 2.6182 1.8523 1.6038 1.1045 1.1045 1.1396 1.1396 0.9299 0.9299 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.08987219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12028246 PAW double counting = 5958.84731456 -5897.41356894 entropy T*S EENTRO = 0.01582463 eigenvalues EBANDS = -567.04378837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01100603 eV energy without entropy = -91.02683066 energy(sigma->0) = -91.01628090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.4484674E-04 (-0.5387156E-06) number of electron 50.0000067 magnetization augmentation part 2.0629338 magnetization Broyden mixing: rms(total) = 0.23240E-03 rms(broyden)= 0.23233E-03 rms(prec ) = 0.30023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0479 7.8377 4.7120 2.7373 2.6509 1.8398 1.8398 1.0844 1.0844 1.1101 1.1101 1.0275 1.0275 0.9307 0.9307 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.09174682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12055786 PAW double counting = 5959.21929616 -5897.78570436 entropy T*S EENTRO = 0.01582491 eigenvalues EBANDS = -567.04208045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01105087 eV energy without entropy = -91.02687579 energy(sigma->0) = -91.01632584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1055285E-04 (-0.1130784E-06) number of electron 50.0000067 magnetization augmentation part 2.0629230 magnetization Broyden mixing: rms(total) = 0.16640E-03 rms(broyden)= 0.16639E-03 rms(prec ) = 0.20478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0869 7.9678 4.9852 2.9291 2.6209 2.1243 2.1243 1.1305 1.1305 1.2375 1.2375 1.1008 1.1008 0.9040 0.9040 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.09279547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12063891 PAW double counting = 5959.28559577 -5897.85202760 entropy T*S EENTRO = 0.01582319 eigenvalues EBANDS = -567.04109805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01106143 eV energy without entropy = -91.02688461 energy(sigma->0) = -91.01633582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.6388450E-05 (-0.2308678E-06) number of electron 50.0000067 magnetization augmentation part 2.0629230 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1127.91765063 -Hartree energ DENC = -3095.09839014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12096100 PAW double counting = 5959.31351667 -5897.88000049 entropy T*S EENTRO = 0.01582205 eigenvalues EBANDS = -567.03577873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01106781 eV energy without entropy = -91.02688987 energy(sigma->0) = -91.01634183 -------------------------------------------------------------------------------------------------------- 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 -79.6853 2 -79.6576 3 -79.7148 4 -79.7588 5 -93.0981 6 -93.0734 7 -93.1723 8 -93.1690 9 -39.7039 10 -39.6768 11 -39.7004 12 -39.6458 13 -39.6734 14 -39.6804 15 -40.2984 16 -39.7011 17 -39.7147 18 -40.4149 E-fermi : -5.7407 XC(G=0): -2.5736 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3628 2.00000 2 -23.8230 2.00000 3 -23.8054 2.00000 4 -23.2459 2.00000 5 -14.3048 2.00000 6 -13.0845 2.00000 7 -13.0219 2.00000 8 -11.0593 2.00000 9 -10.4831 2.00000 10 -9.9515 2.00000 11 -9.5988 2.00000 12 -9.2875 2.00000 13 -9.1655 2.00000 14 -8.9501 2.00000 15 -8.5397 2.00000 16 -8.4737 2.00000 17 -8.0348 2.00000 18 -7.6310 2.00000 19 -7.5880 2.00000 20 -7.1429 2.00000 21 -6.9504 2.00000 22 -6.7122 2.00000 23 -6.1986 2.00563 24 -6.1839 2.00748 25 -5.9031 1.98612 26 0.1659 0.00000 27 0.3442 0.00000 28 0.4690 0.00000 29 0.6330 0.00000 30 0.8232 0.00000 31 1.3295 0.00000 32 1.4481 0.00000 33 1.5050 0.00000 34 1.5702 0.00000 35 1.7119 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3632 2.00000 2 -23.8235 2.00000 3 -23.8060 2.00000 4 -23.2464 2.00000 5 -14.3050 2.00000 6 -13.0849 2.00000 7 -13.0222 2.00000 8 -11.0599 2.00000 9 -10.4824 2.00000 10 -9.9518 2.00000 11 -9.5998 2.00000 12 -9.2880 2.00000 13 -9.1667 2.00000 14 -8.9502 2.00000 15 -8.5397 2.00000 16 -8.4748 2.00000 17 -8.0351 2.00000 18 -7.6319 2.00000 19 -7.5890 2.00000 20 -7.1440 2.00000 21 -6.9513 2.00000 22 -6.7136 2.00000 23 -6.1984 2.00565 24 -6.1813 2.00786 25 -5.9093 2.00058 26 0.2806 0.00000 27 0.3930 0.00000 28 0.5003 0.00000 29 0.6539 0.00000 30 0.7962 0.00000 31 0.9756 0.00000 32 1.3931 0.00000 33 1.5336 0.00000 34 1.6076 0.00000 35 1.7392 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-205.07808 -0.07289 -0.10945 -0.64967 Local -1412.79879 -3536.89907 -999.61151 113.90738 90.75016 1182.53206 n-local 14.33431 14.63993 16.26269 0.43272 0.28023 0.28272 augment 7.70075 6.94645 7.77701 -0.07922 0.02474 0.77709 Kinetic 753.11257 734.30078 757.92499 -2.98940 2.43147 24.10550 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8667068 0.3007512 -3.2807815 -1.7232453 -0.3776381 0.3633694 in kB -2.9907953 0.4818568 -5.2563938 -2.7609446 -0.6050432 0.5821822 external PRESSURE = -2.5884441 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0110678145 eV energy without entropy= -91.0268898656 energy(sigma->0) = -91.01634183 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.974 0.005 4.216 2 1.237 2.984 0.005 4.226 3 1.238 2.971 0.005 4.214 4 1.235 2.979 0.005 4.218 5 0.674 0.964 0.308 1.946 6 0.674 0.966 0.313 1.952 7 0.672 0.956 0.307 1.936 8 0.674 0.955 0.305 1.935 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.151 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 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.76 1.25 26.18 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 155.724 User time (sec): 154.904 System time (sec): 0.820 Elapsed time (sec): 155.916 Maximum memory used (kb): 892428. Average memory used (kb): N/A Minor page faults: 177459 Major page faults: 0 Voluntary context switches: 2458