vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:41:13 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 0.214 0.495- 5 1.64 6 1.64 2 0.570 0.451 0.407- 8 1.64 6 1.64 3 0.323 0.350 0.674- 7 1.64 5 1.65 4 0.375 0.580 0.542- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.295 0.446- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.334 0.098 0.673- 5 1.48 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.49 12 0.706 0.294 0.557- 6 1.49 13 0.156 0.544 0.660- 7 1.49 14 0.359 0.567 0.798- 7 1.49 15 0.315 0.916 0.434- 18 0.75 16 0.476 0.672 0.330- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.279 0.859 0.466- 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) 0.472372170 0.213976550 0.494526240 0.570275110 0.450532610 0.406801080 0.322828170 0.350392700 0.674435110 0.374882310 0.580129950 0.541786500 0.333288270 0.214769080 0.581713480 0.606601410 0.295116580 0.445957320 0.300498640 0.513216110 0.672051660 0.511984410 0.597124560 0.452493760 0.334261220 0.097714250 0.672824960 0.219002340 0.210324040 0.486353670 0.658906740 0.228451390 0.323995760 0.706313180 0.294497510 0.556872050 0.155663490 0.544307690 0.659575790 0.359032890 0.567233150 0.797716990 0.314862380 0.916242100 0.434153310 0.475666110 0.672301940 0.329877060 0.615114760 0.667472880 0.533995710 0.278532530 0.858714870 0.465927220 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) 0.47237217 0.21397655 0.49452624 0.57027511 0.45053261 0.40680108 0.32282817 0.35039270 0.67443511 0.37488231 0.58012995 0.54178650 0.33328827 0.21476908 0.58171348 0.60660141 0.29511658 0.44595732 0.30049864 0.51321611 0.67205166 0.51198441 0.59712456 0.45249376 0.33426122 0.09771425 0.67282496 0.21900234 0.21032404 0.48635367 0.65890674 0.22845139 0.32399576 0.70631318 0.29449751 0.55687205 0.15566349 0.54430769 0.65957579 0.35903289 0.56723315 0.79771699 0.31486238 0.91624210 0.43415331 0.47566611 0.67230194 0.32987706 0.61511476 0.66747288 0.53399571 0.27853253 0.85871487 0.46592722 position of ions in cartesian coordinates (Angst): 4.72372170 2.13976550 4.94526240 5.70275110 4.50532610 4.06801080 3.22828170 3.50392700 6.74435110 3.74882310 5.80129950 5.41786500 3.33288270 2.14769080 5.81713480 6.06601410 2.95116580 4.45957320 3.00498640 5.13216110 6.72051660 5.11984410 5.97124560 4.52493760 3.34261220 0.97714250 6.72824960 2.19002340 2.10324040 4.86353670 6.58906740 2.28451390 3.23995760 7.06313180 2.94497510 5.56872050 1.55663490 5.44307690 6.59575790 3.59032890 5.67233150 7.97716990 3.14862380 9.16242100 4.34153310 4.75666110 6.72301940 3.29877060 6.15114760 6.67472880 5.33995710 2.78532530 8.58714870 4.65927220 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4065 (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) : 0.3741464E+03 (-0.1428154E+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 = 1068.67675587 -Hartree energ DENC = -2859.95210419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05288604 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02033624 eigenvalues EBANDS = -267.37629424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.14639770 eV energy without entropy = 374.12606146 energy(sigma->0) = 374.13961896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708383E+03 (-0.3581831E+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 = 1068.67675587 -Hartree energ DENC = -2859.95210419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05288604 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145533 eigenvalues EBANDS = -638.19574891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30806212 eV energy without entropy = 3.30660679 energy(sigma->0) = 3.30757701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000749E+03 (-0.9974691E+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 = 1068.67675587 -Hartree energ DENC = -2859.95210419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05288604 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432469 eigenvalues EBANDS = -738.28354161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76686121 eV energy without entropy = -96.78118591 energy(sigma->0) = -96.77163611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4519992E+01 (-0.4509469E+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 = 1068.67675587 -Hartree energ DENC = -2859.95210419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05288604 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01769101 eigenvalues EBANDS = -742.80689952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28685281 eV energy without entropy = -101.30454381 energy(sigma->0) = -101.29274981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8842450E-01 (-0.8838736E-01) number of electron 49.9999958 magnetization augmentation part 2.7035260 magnetization Broyden mixing: rms(total) = 0.22723E+01 rms(broyden)= 0.22714E+01 rms(prec ) = 0.27761E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -2859.95210419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05288604 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01734659 eigenvalues EBANDS = -742.89497959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37527730 eV energy without entropy = -101.39262389 energy(sigma->0) = -101.38105950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8691985E+01 (-0.3102801E+01) number of electron 49.9999961 magnetization augmentation part 2.1344796 magnetization Broyden mixing: rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01 rms(prec ) = 0.13237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -2962.14582840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90228852 PAW double counting = 3158.51919182 -3096.91657047 entropy T*S EENTRO = 0.01785413 eigenvalues EBANDS = -637.37213513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68329245 eV energy without entropy = -92.70114659 energy(sigma->0) = -92.68924383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8706025E+00 (-0.1723242E+00) number of electron 49.9999962 magnetization augmentation part 2.0484904 magnetization Broyden mixing: rms(total) = 0.47949E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1139 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -2988.58266204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08946544 PAW double counting = 4877.83876249 -4816.36268184 entropy T*S EENTRO = 0.01561381 eigenvalues EBANDS = -612.12309485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81268992 eV energy without entropy = -91.82830373 energy(sigma->0) = -91.81789453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3758513E+00 (-0.5415992E-01) number of electron 49.9999962 magnetization augmentation part 2.0670706 magnetization Broyden mixing: rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00 rms(prec ) = 0.22167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1951 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3004.19476311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39492690 PAW double counting = 5648.22091985 -5586.75795158 entropy T*S EENTRO = 0.01420745 eigenvalues EBANDS = -597.42608523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43683866 eV energy without entropy = -91.45104611 energy(sigma->0) = -91.44157448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8133521E-01 (-0.1325000E-01) number of electron 49.9999963 magnetization augmentation part 2.0694187 magnetization Broyden mixing: rms(total) = 0.42235E-01 rms(broyden)= 0.42214E-01 rms(prec ) = 0.84948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 2.4329 1.0971 1.0971 1.6816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3019.92385031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40040610 PAW double counting = 5950.07178296 -5888.66177531 entropy T*S EENTRO = 0.01418648 eigenvalues EBANDS = -582.56816044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35550345 eV energy without entropy = -91.36968993 energy(sigma->0) = -91.36023228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8113631E-02 (-0.4468929E-02) number of electron 49.9999963 magnetization augmentation part 2.0587039 magnetization Broyden mixing: rms(total) = 0.30175E-01 rms(broyden)= 0.30163E-01 rms(prec ) = 0.52923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6446 2.4774 2.4774 0.9479 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3029.75746609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78678737 PAW double counting = 5961.94534483 -5900.55056740 entropy T*S EENTRO = 0.01455222 eigenvalues EBANDS = -573.09794782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34738982 eV energy without entropy = -91.36194204 energy(sigma->0) = -91.35224056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4495462E-02 (-0.1258879E-02) number of electron 49.9999963 magnetization augmentation part 2.0659572 magnetization Broyden mixing: rms(total) = 0.13713E-01 rms(broyden)= 0.13704E-01 rms(prec ) = 0.29378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 2.8045 1.9412 1.9412 0.9471 1.1579 1.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3030.93772194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69561817 PAW double counting = 5884.13578660 -5822.69422978 entropy T*S EENTRO = 0.01448123 eigenvalues EBANDS = -571.87772663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35188528 eV energy without entropy = -91.36636652 energy(sigma->0) = -91.35671236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3107044E-02 (-0.2815132E-03) number of electron 49.9999963 magnetization augmentation part 2.0663724 magnetization Broyden mixing: rms(total) = 0.10898E-01 rms(broyden)= 0.10897E-01 rms(prec ) = 0.19054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7875 3.6439 2.5410 2.0480 1.1519 1.1519 0.9679 1.0082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3033.94785191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79435590 PAW double counting = 5900.07549752 -5838.63107308 entropy T*S EENTRO = 0.01445684 eigenvalues EBANDS = -568.97228466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35499233 eV energy without entropy = -91.36944917 energy(sigma->0) = -91.35981127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3580538E-02 (-0.1618371E-03) number of electron 49.9999963 magnetization augmentation part 2.0637757 magnetization Broyden mixing: rms(total) = 0.43027E-02 rms(broyden)= 0.42991E-02 rms(prec ) = 0.86730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8628 4.3295 2.5266 2.1904 1.5445 0.9542 1.0369 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3035.61505965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81301186 PAW double counting = 5901.07679681 -5839.63403736 entropy T*S EENTRO = 0.01450682 eigenvalues EBANDS = -567.32569840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35857286 eV energy without entropy = -91.37307968 energy(sigma->0) = -91.36340847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3530026E-02 (-0.6835781E-04) number of electron 49.9999963 magnetization augmentation part 2.0638357 magnetization Broyden mixing: rms(total) = 0.31913E-02 rms(broyden)= 0.31891E-02 rms(prec ) = 0.52607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 5.4809 2.6576 2.3059 1.5784 0.9228 1.0602 1.0602 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.14405568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81363070 PAW double counting = 5905.72770057 -5844.28530444 entropy T*S EENTRO = 0.01453340 eigenvalues EBANDS = -566.80051451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36210289 eV energy without entropy = -91.37663629 energy(sigma->0) = -91.36694736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1047757E-02 (-0.1162903E-04) number of electron 49.9999963 magnetization augmentation part 2.0633560 magnetization Broyden mixing: rms(total) = 0.30708E-02 rms(broyden)= 0.30704E-02 rms(prec ) = 0.44799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 6.0086 2.7386 2.1580 1.9902 0.9590 0.9590 1.1476 1.1476 1.2697 1.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.31514831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81825285 PAW double counting = 5907.09491744 -5845.65410921 entropy T*S EENTRO = 0.01452445 eigenvalues EBANDS = -566.63349492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36315065 eV energy without entropy = -91.37767509 energy(sigma->0) = -91.36799213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1435888E-02 (-0.3874377E-04) number of electron 49.9999963 magnetization augmentation part 2.0643658 magnetization Broyden mixing: rms(total) = 0.22860E-02 rms(broyden)= 0.22834E-02 rms(prec ) = 0.31253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 6.8017 3.1599 2.5352 1.9852 1.1539 1.1539 1.1362 0.9513 0.9513 1.0368 1.0368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.18250385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80531374 PAW double counting = 5900.60701008 -5839.16350509 entropy T*S EENTRO = 0.01449361 eigenvalues EBANDS = -566.75730209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36458653 eV energy without entropy = -91.37908015 energy(sigma->0) = -91.36941774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2643617E-03 (-0.5705010E-05) number of electron 49.9999963 magnetization augmentation part 2.0642346 magnetization Broyden mixing: rms(total) = 0.13103E-02 rms(broyden)= 0.13100E-02 rms(prec ) = 0.17551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9615 7.0015 3.3206 2.5487 2.0965 1.4830 1.0525 1.0525 1.1468 1.1468 0.9386 0.9386 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.21419433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80669573 PAW double counting = 5902.59265824 -5841.15002797 entropy T*S EENTRO = 0.01450688 eigenvalues EBANDS = -566.72639650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36485090 eV energy without entropy = -91.37935778 energy(sigma->0) = -91.36968652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2183354E-03 (-0.5303051E-05) number of electron 49.9999963 magnetization augmentation part 2.0642488 magnetization Broyden mixing: rms(total) = 0.10455E-02 rms(broyden)= 0.10446E-02 rms(prec ) = 0.13373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 7.2461 3.9579 2.4741 2.4741 1.7853 1.1563 1.1563 1.0688 1.0688 0.9262 0.9262 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.17763735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80482121 PAW double counting = 5901.80897759 -5840.36597665 entropy T*S EENTRO = 0.01451301 eigenvalues EBANDS = -566.76167411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36506923 eV energy without entropy = -91.37958224 energy(sigma->0) = -91.36990690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1414645E-03 (-0.1463180E-05) number of electron 49.9999963 magnetization augmentation part 2.0640845 magnetization Broyden mixing: rms(total) = 0.44735E-03 rms(broyden)= 0.44718E-03 rms(prec ) = 0.60039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0202 7.5594 4.3518 2.7221 2.3958 1.9027 0.9953 0.9953 1.1767 1.1767 1.1202 1.1202 0.9142 0.9142 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.17600817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80527008 PAW double counting = 5902.49472817 -5841.05203770 entropy T*S EENTRO = 0.01451355 eigenvalues EBANDS = -566.76358370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36521070 eV energy without entropy = -91.37972425 energy(sigma->0) = -91.37004855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3554227E-04 (-0.8762773E-06) number of electron 49.9999963 magnetization augmentation part 2.0639679 magnetization Broyden mixing: rms(total) = 0.18918E-03 rms(broyden)= 0.18869E-03 rms(prec ) = 0.27071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9962 7.6494 4.5445 2.6071 2.6071 1.9107 0.9918 0.9918 1.1943 1.1943 1.1447 1.1447 1.2184 0.9215 0.9215 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.18698470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80612911 PAW double counting = 5902.73742907 -5841.29483631 entropy T*S EENTRO = 0.01451108 eigenvalues EBANDS = -566.75340157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36524624 eV energy without entropy = -91.37975732 energy(sigma->0) = -91.37008327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1927601E-04 (-0.3494005E-06) number of electron 49.9999963 magnetization augmentation part 2.0639837 magnetization Broyden mixing: rms(total) = 0.21457E-03 rms(broyden)= 0.21447E-03 rms(prec ) = 0.27862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 7.8806 4.8417 2.7389 2.7389 2.0751 1.7963 0.9951 0.9951 1.2087 1.2087 1.1253 1.1253 0.9244 0.9244 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.17958723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80574858 PAW double counting = 5902.46475852 -5841.02207953 entropy T*S EENTRO = 0.01450955 eigenvalues EBANDS = -566.76052246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36526551 eV energy without entropy = -91.37977506 energy(sigma->0) = -91.37010203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6897060E-05 (-0.1152285E-06) number of electron 49.9999963 magnetization augmentation part 2.0639837 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67675587 -Hartree energ DENC = -3036.17943472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80575124 PAW double counting = 5902.45458686 -5841.01190183 entropy T*S EENTRO = 0.01450994 eigenvalues EBANDS = -566.76069096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36527241 eV energy without entropy = -91.37978235 energy(sigma->0) = -91.37010906 -------------------------------------------------------------------------------------------------------- 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 -79.6996 2 -79.7154 3 -79.7264 4 -79.7343 5 -93.1386 6 -93.1478 7 -93.1582 8 -93.1534 9 -39.6796 10 -39.6560 11 -39.6866 12 -39.6410 13 -39.6964 14 -39.6944 15 -40.4170 16 -39.6870 17 -39.6699 18 -40.4192 E-fermi : -5.7138 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3211 2.00000 2 -23.7962 2.00000 3 -23.7933 2.00000 4 -23.2445 2.00000 5 -14.3126 2.00000 6 -13.0902 2.00000 7 -13.0525 2.00000 8 -11.0816 2.00000 9 -10.2702 2.00000 10 -9.6431 2.00000 11 -9.3540 2.00000 12 -9.1915 2.00000 13 -9.1238 2.00000 14 -9.0720 2.00000 15 -8.7941 2.00000 16 -8.5297 2.00000 17 -8.1476 2.00000 18 -7.6606 2.00000 19 -7.5992 2.00000 20 -7.1835 2.00000 21 -6.9975 2.00000 22 -6.8526 2.00000 23 -6.2087 2.00259 24 -6.1697 2.00585 25 -5.8760 1.98556 26 0.1674 0.00000 27 0.3938 0.00000 28 0.5290 0.00000 29 0.5724 0.00000 30 0.7520 0.00000 31 1.2984 0.00000 32 1.4106 0.00000 33 1.4926 0.00000 34 1.5826 0.00000 35 1.7764 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3216 2.00000 2 -23.7966 2.00000 3 -23.7937 2.00000 4 -23.2450 2.00000 5 -14.3128 2.00000 6 -13.0907 2.00000 7 -13.0527 2.00000 8 -11.0822 2.00000 9 -10.2686 2.00000 10 -9.6454 2.00000 11 -9.3537 2.00000 12 -9.1928 2.00000 13 -9.1244 2.00000 14 -9.0724 2.00000 15 -8.7943 2.00000 16 -8.5301 2.00000 17 -8.1483 2.00000 18 -7.6610 2.00000 19 -7.6004 2.00000 20 -7.1848 2.00000 21 -6.9981 2.00000 22 -6.8536 2.00000 23 -6.2061 2.00274 24 -6.1699 2.00583 25 -5.8831 2.00197 26 0.2979 0.00000 27 0.3432 0.00000 28 0.5525 0.00000 29 0.6884 0.00000 30 0.7390 0.00000 31 0.9583 0.00000 32 1.4066 0.00000 33 1.5619 0.00000 34 1.6752 0.00000 35 1.6999 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.349E+02 0.183E+03 0.577E+02 0.359E+02 -.199E+03 -.654E+02 -.922E+00 0.159E+02 0.765E+01 0.540E-04 0.265E-03 0.235E-03 -.130E+03 -.443E+02 0.157E+03 0.134E+03 0.459E+02 -.174E+03 -.415E+01 -.159E+01 0.170E+02 0.188E-03 0.202E-03 -.463E-03 0.837E+02 0.565E+02 -.186E+03 -.813E+02 -.621E+02 0.205E+03 -.247E+01 0.552E+01 -.186E+02 -.576E-04 -.980E-04 0.644E-03 0.895E+02 -.158E+03 0.182E+02 -.102E+03 0.168E+03 -.266E+02 0.124E+02 -.976E+01 0.838E+01 -.427E-04 0.294E-03 0.411E-04 0.114E+03 0.139E+03 -.190E+02 -.117E+03 -.141E+03 0.189E+02 0.251E+01 0.242E+01 0.171E+00 -.737E-03 0.381E-03 0.864E-03 -.166E+03 0.809E+02 0.416E+02 0.169E+03 -.822E+02 -.415E+02 -.327E+01 0.130E+01 -.642E-01 0.561E-03 0.873E-03 -.375E-03 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--------------------------------------------------- free energy TOTEN = -91.3652724115 eV energy without entropy= -91.3797823497 energy(sigma->0) = -91.37010906 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.235 2.976 0.005 4.216 3 1.237 2.972 0.005 4.214 4 1.235 2.975 0.005 4.216 5 0.673 0.956 0.306 1.935 6 0.671 0.955 0.307 1.933 7 0.673 0.957 0.307 1.936 8 0.672 0.955 0.306 1.933 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 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 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.153 User time (sec): 158.305 System time (sec): 0.848 Elapsed time (sec): 159.469 Maximum memory used (kb): 891920. Average memory used (kb): N/A Minor page faults: 170296 Major page faults: 0 Voluntary context switches: 3764