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 05:57:53 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 0.465 0.254 0.488- 6 1.64 5 1.64 2 0.546 0.502 0.418- 6 1.63 8 1.64 3 0.293 0.349 0.677- 5 1.64 7 1.64 4 0.278 0.587 0.563- 18 0.97 7 1.65 5 0.326 0.229 0.571- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.592 0.348 0.444- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.252 0.506 0.704- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.566 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.341 0.104 0.649- 5 1.49 10 0.216 0.218 0.471- 5 1.49 11 0.647 0.291 0.318- 6 1.49 12 0.695 0.345 0.553- 6 1.50 13 0.109 0.517 0.745- 7 1.49 14 0.343 0.557 0.811- 7 1.49 15 0.437 0.733 0.422- 8 1.48 16 0.611 0.691 0.260- 8 1.49 17 0.669 0.713 0.496- 8 1.49 18 0.225 0.665 0.541- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465276140 0.254285670 0.488428750 0.545590000 0.502022400 0.417909480 0.292723900 0.349432510 0.676991790 0.278467430 0.586724720 0.562742230 0.325602220 0.229201170 0.570795740 0.592382320 0.347901660 0.444268330 0.252024420 0.506357830 0.704152340 0.566087030 0.663787530 0.399444480 0.340751740 0.103625110 0.649390560 0.216033770 0.218178300 0.470750070 0.647314740 0.290714810 0.318101360 0.694793550 0.345362410 0.553227140 0.108795250 0.517085430 0.744552480 0.342515100 0.556755200 0.810772850 0.436870540 0.732771450 0.422067580 0.610844080 0.690822930 0.260285930 0.668646650 0.712638120 0.495884630 0.225367130 0.664850600 0.541292400 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) 0.46527614 0.25428567 0.48842875 0.54559000 0.50202240 0.41790948 0.29272390 0.34943251 0.67699179 0.27846743 0.58672472 0.56274223 0.32560222 0.22920117 0.57079574 0.59238232 0.34790166 0.44426833 0.25202442 0.50635783 0.70415234 0.56608703 0.66378753 0.39944448 0.34075174 0.10362511 0.64939056 0.21603377 0.21817830 0.47075007 0.64731474 0.29071481 0.31810136 0.69479355 0.34536241 0.55322714 0.10879525 0.51708543 0.74455248 0.34251510 0.55675520 0.81077285 0.43687054 0.73277145 0.42206758 0.61084408 0.69082293 0.26028593 0.66864665 0.71263812 0.49588463 0.22536713 0.66485060 0.54129240 position of ions in cartesian coordinates (Angst): 4.65276140 2.54285670 4.88428750 5.45590000 5.02022400 4.17909480 2.92723900 3.49432510 6.76991790 2.78467430 5.86724720 5.62742230 3.25602220 2.29201170 5.70795740 5.92382320 3.47901660 4.44268330 2.52024420 5.06357830 7.04152340 5.66087030 6.63787530 3.99444480 3.40751740 1.03625110 6.49390560 2.16033770 2.18178300 4.70750070 6.47314740 2.90714810 3.18101360 6.94793550 3.45362410 5.53227140 1.08795250 5.17085430 7.44552480 3.42515100 5.56755200 8.10772850 4.36870540 7.32771450 4.22067580 6.10844080 6.90822930 2.60285930 6.68646650 7.12638120 4.95884630 2.25367130 6.64850600 5.41292400 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3631163E+03 (-0.1435838E+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 = 928.67149614 -Hartree energ DENC = -2721.85330781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90100176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00001595 eigenvalues EBANDS = -276.32767385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.11631828 eV energy without entropy = 363.11633422 energy(sigma->0) = 363.11632359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3616417E+03 (-0.3488295E+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 = 928.67149614 -Hartree energ DENC = -2721.85330781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90100176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00487888 eigenvalues EBANDS = -637.97429839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.47458856 eV energy without entropy = 1.46970969 energy(sigma->0) = 1.47296227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9755335E+02 (-0.9725636E+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 = 928.67149614 -Hartree energ DENC = -2721.85330781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90100176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02267729 eigenvalues EBANDS = -735.54544469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07875933 eV energy without entropy = -96.10143661 energy(sigma->0) = -96.08631842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4220826E+01 (-0.4212088E+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 = 928.67149614 -Hartree energ DENC = -2721.85330781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90100176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02725650 eigenvalues EBANDS = -739.77084971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29958514 eV energy without entropy = -100.32684164 energy(sigma->0) = -100.30867064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8098711E-01 (-0.8095986E-01) number of electron 49.9999947 magnetization augmentation part 2.6835942 magnetization Broyden mixing: rms(total) = 0.22355E+01 rms(broyden)= 0.22345E+01 rms(prec ) = 0.27494E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2721.85330781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90100176 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02701082 eigenvalues EBANDS = -739.85159115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38057225 eV energy without entropy = -100.40758308 energy(sigma->0) = -100.38957586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8715094E+01 (-0.3109468E+01) number of electron 49.9999955 magnetization augmentation part 2.1198042 magnetization Broyden mixing: rms(total) = 0.11665E+01 rms(broyden)= 0.11661E+01 rms(prec ) = 0.13043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 1.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2826.18356352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65507997 PAW double counting = 3118.57040444 -3057.00670455 entropy T*S EENTRO = 0.02539508 eigenvalues EBANDS = -632.03273733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66547858 eV energy without entropy = -91.69087366 energy(sigma->0) = -91.67394361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8665109E+00 (-0.1792833E+00) number of electron 49.9999956 magnetization augmentation part 2.0360202 magnetization Broyden mixing: rms(total) = 0.48334E+00 rms(broyden)= 0.48327E+00 rms(prec ) = 0.59409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.1299 1.4166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2853.34028842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77553522 PAW double counting = 4750.92513681 -4689.48482375 entropy T*S EENTRO = 0.02684050 eigenvalues EBANDS = -606.00801534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79896765 eV energy without entropy = -90.82580815 energy(sigma->0) = -90.80791449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4113492E+00 (-0.5669483E-01) number of electron 49.9999956 magnetization augmentation part 2.0563612 magnetization Broyden mixing: rms(total) = 0.16799E+00 rms(broyden)= 0.16796E+00 rms(prec ) = 0.23600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.1530 1.0904 1.0904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2869.65161832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07095866 PAW double counting = 5492.33951146 -5430.91450605 entropy T*S EENTRO = 0.02478908 eigenvalues EBANDS = -590.56340063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38761846 eV energy without entropy = -90.41240754 energy(sigma->0) = -90.39588149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9248274E-01 (-0.1239584E-01) number of electron 49.9999955 magnetization augmentation part 2.0618337 magnetization Broyden mixing: rms(total) = 0.51015E-01 rms(broyden)= 0.50963E-01 rms(prec ) = 0.10159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.2732 1.1331 1.1331 0.8687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2884.78161606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01507856 PAW double counting = 5786.61625321 -5725.24142355 entropy T*S EENTRO = 0.02650099 eigenvalues EBANDS = -576.23657620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29513572 eV energy without entropy = -90.32163671 energy(sigma->0) = -90.30396939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1150334E-01 (-0.3655478E-02) number of electron 49.9999955 magnetization augmentation part 2.0547028 magnetization Broyden mixing: rms(total) = 0.36406E-01 rms(broyden)= 0.36391E-01 rms(prec ) = 0.72621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.2266 1.4833 0.8923 1.0299 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2890.95797770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29793721 PAW double counting = 5827.48709989 -5766.12754146 entropy T*S EENTRO = 0.02631438 eigenvalues EBANDS = -570.31611204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28363238 eV energy without entropy = -90.30994676 energy(sigma->0) = -90.29240384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2259845E-02 (-0.1309932E-02) number of electron 49.9999956 magnetization augmentation part 2.0529232 magnetization Broyden mixing: rms(total) = 0.30068E-01 rms(broyden)= 0.30003E-01 rms(prec ) = 0.59201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.3399 2.3399 1.0594 1.0594 0.7850 0.7850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2894.65129888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38092655 PAW double counting = 5801.74564751 -5740.36371371 entropy T*S EENTRO = 0.02458136 eigenvalues EBANDS = -566.72868239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28589223 eV energy without entropy = -90.31047359 energy(sigma->0) = -90.29408602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8049485E-03 (-0.4527943E-03) number of electron 49.9999955 magnetization augmentation part 2.0525462 magnetization Broyden mixing: rms(total) = 0.12077E-01 rms(broyden)= 0.12031E-01 rms(prec ) = 0.29352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 2.6109 2.6109 1.1743 1.1743 0.9744 0.7729 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2898.26851655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48532597 PAW double counting = 5791.09049560 -5729.69638448 entropy T*S EENTRO = 0.02569566 eigenvalues EBANDS = -563.22996071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28669718 eV energy without entropy = -90.31239284 energy(sigma->0) = -90.29526240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4355322E-02 (-0.3649842E-03) number of electron 49.9999955 magnetization augmentation part 2.0542630 magnetization Broyden mixing: rms(total) = 0.10113E-01 rms(broyden)= 0.10110E-01 rms(prec ) = 0.19991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.9071 2.5593 1.5781 1.1283 1.1283 0.9192 0.7494 0.7494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2899.95388553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49159354 PAW double counting = 5771.92413715 -5710.51115985 entropy T*S EENTRO = 0.02518637 eigenvalues EBANDS = -561.57357150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29105250 eV energy without entropy = -90.31623887 energy(sigma->0) = -90.29944796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3511139E-02 (-0.7660957E-04) number of electron 49.9999955 magnetization augmentation part 2.0535591 magnetization Broyden mixing: rms(total) = 0.56184E-02 rms(broyden)= 0.56030E-02 rms(prec ) = 0.11741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7048 4.6855 2.6431 2.2173 1.1288 1.1288 1.1053 0.9256 0.7543 0.7543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2901.42683661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52384215 PAW double counting = 5770.43989991 -5709.02741021 entropy T*S EENTRO = 0.02566841 eigenvalues EBANDS = -560.13637463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29456364 eV energy without entropy = -90.32023205 energy(sigma->0) = -90.30311978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3365351E-02 (-0.7114605E-04) number of electron 49.9999955 magnetization augmentation part 2.0527017 magnetization Broyden mixing: rms(total) = 0.31148E-02 rms(broyden)= 0.31132E-02 rms(prec ) = 0.58719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6881 4.9739 2.6266 2.3307 1.1716 1.1716 1.0801 1.0801 0.9497 0.7482 0.7482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.21415801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52557339 PAW double counting = 5765.68664629 -5704.27402266 entropy T*S EENTRO = 0.02548711 eigenvalues EBANDS = -559.35410244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29792899 eV energy without entropy = -90.32341610 energy(sigma->0) = -90.30642469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1889045E-02 (-0.2245546E-04) number of electron 49.9999955 magnetization augmentation part 2.0531439 magnetization Broyden mixing: rms(total) = 0.17213E-02 rms(broyden)= 0.17208E-02 rms(prec ) = 0.36259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7939 5.8621 2.8009 2.3311 1.8548 1.1345 1.1345 1.0963 1.0963 0.7529 0.7529 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.33160579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52185124 PAW double counting = 5766.94087754 -5705.52735364 entropy T*S EENTRO = 0.02554145 eigenvalues EBANDS = -559.23577617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29981803 eV energy without entropy = -90.32535948 energy(sigma->0) = -90.30833185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1282211E-02 (-0.1887161E-04) number of electron 49.9999955 magnetization augmentation part 2.0535350 magnetization Broyden mixing: rms(total) = 0.19507E-02 rms(broyden)= 0.19479E-02 rms(prec ) = 0.27882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 5.9859 2.6938 2.6938 2.0657 1.1449 1.1449 1.1478 1.1478 0.7524 0.7524 0.9740 0.9427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.28496293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51318483 PAW double counting = 5766.82198242 -5705.40826469 entropy T*S EENTRO = 0.02540797 eigenvalues EBANDS = -559.27509519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30110025 eV energy without entropy = -90.32650822 energy(sigma->0) = -90.30956957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4217967E-03 (-0.7763668E-05) number of electron 49.9999955 magnetization augmentation part 2.0531011 magnetization Broyden mixing: rms(total) = 0.10104E-02 rms(broyden)= 0.10097E-02 rms(prec ) = 0.14083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8767 6.9168 3.5780 2.4211 2.4211 1.1952 1.1952 1.2430 1.2430 0.7537 0.7537 1.0171 0.8296 0.8296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.34951064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51641156 PAW double counting = 5769.67333315 -5708.26073350 entropy T*S EENTRO = 0.02544539 eigenvalues EBANDS = -559.21311534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30152204 eV energy without entropy = -90.32696743 energy(sigma->0) = -90.31000384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1606078E-03 (-0.3618466E-05) number of electron 49.9999955 magnetization augmentation part 2.0530697 magnetization Broyden mixing: rms(total) = 0.11085E-02 rms(broyden)= 0.11082E-02 rms(prec ) = 0.14368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8068 6.9888 3.7453 2.5561 2.2892 1.3448 1.1370 1.1370 1.1185 1.1185 0.8991 0.7523 0.7523 0.7281 0.7281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.31398399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51409861 PAW double counting = 5769.25859747 -5707.84571691 entropy T*S EENTRO = 0.02545224 eigenvalues EBANDS = -559.24677739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30168265 eV energy without entropy = -90.32713489 energy(sigma->0) = -90.31016673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3795691E-04 (-0.4170529E-06) number of electron 49.9999955 magnetization augmentation part 2.0530768 magnetization Broyden mixing: rms(total) = 0.68774E-03 rms(broyden)= 0.68761E-03 rms(prec ) = 0.90284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9266 7.4919 4.0528 2.5028 2.5028 1.8037 1.8037 1.1275 1.1275 1.1170 1.1170 0.7529 0.7529 0.9268 0.9268 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.31811497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51455263 PAW double counting = 5769.23472661 -5707.82188962 entropy T*S EENTRO = 0.02546209 eigenvalues EBANDS = -559.24310468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30172061 eV energy without entropy = -90.32718270 energy(sigma->0) = -90.31020797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1039212E-03 (-0.4383367E-05) number of electron 49.9999955 magnetization augmentation part 2.0532900 magnetization Broyden mixing: rms(total) = 0.91932E-03 rms(broyden)= 0.91844E-03 rms(prec ) = 0.11782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 7.5838 4.3180 2.5015 2.5015 1.9913 1.6952 1.0007 1.0007 1.0958 1.0958 0.7530 0.7530 1.0030 1.0030 0.8856 0.7691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.28068117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51285160 PAW double counting = 5767.64579184 -5706.23262021 entropy T*S EENTRO = 0.02545361 eigenvalues EBANDS = -559.27926753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30182453 eV energy without entropy = -90.32727814 energy(sigma->0) = -90.31030907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5958280E-05 (-0.4674297E-06) number of electron 49.9999955 magnetization augmentation part 2.0532900 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 928.67149614 -Hartree energ DENC = -2902.29502280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51374061 PAW double counting = 5767.93761584 -5706.52466380 entropy T*S EENTRO = 0.02545589 eigenvalues EBANDS = -559.26560355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30183049 eV energy without entropy = -90.32728637 energy(sigma->0) = -90.31031578 -------------------------------------------------------------------------------------------------------- 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 -79.6515 2 -79.5896 3 -79.5748 4 -79.5510 5 -93.0584 6 -93.0695 7 -92.9125 8 -92.6005 9 -39.6013 10 -39.5814 11 -39.5831 12 -39.5862 13 -39.5096 14 -39.4014 15 -39.5720 16 -39.5640 17 -39.6220 18 -43.9794 E-fermi : -5.6831 XC(G=0): -2.6547 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1857 2.00000 2 -23.9309 2.00000 3 -23.5842 2.00000 4 -23.2735 2.00000 5 -14.0845 2.00000 6 -13.3946 2.00000 7 -12.5239 2.00000 8 -11.4840 2.00000 9 -10.4199 2.00000 10 -9.8560 2.00000 11 -9.3159 2.00000 12 -9.2969 2.00000 13 -8.7897 2.00000 14 -8.7193 2.00000 15 -8.3724 2.00000 16 -8.0686 2.00000 17 -7.8248 2.00000 18 -7.2705 2.00000 19 -7.1799 2.00000 20 -7.1011 2.00000 21 -6.6945 2.00000 22 -6.3610 2.00002 23 -6.1737 2.00285 24 -5.8849 2.05206 25 -5.8300 1.94272 26 -0.0667 0.00000 27 0.2090 0.00000 28 0.5009 0.00000 29 0.6529 0.00000 30 0.9687 0.00000 31 1.1776 0.00000 32 1.4154 0.00000 33 1.5113 0.00000 34 1.6140 0.00000 35 1.8065 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1863 2.00000 2 -23.9313 2.00000 3 -23.5846 2.00000 4 -23.2741 2.00000 5 -14.0847 2.00000 6 -13.3949 2.00000 7 -12.5242 2.00000 8 -11.4849 2.00000 9 -10.4185 2.00000 10 -9.8570 2.00000 11 -9.3188 2.00000 12 -9.2972 2.00000 13 -8.7894 2.00000 14 -8.7182 2.00000 15 -8.3728 2.00000 16 -8.0699 2.00000 17 -7.8255 2.00000 18 -7.2703 2.00000 19 -7.1801 2.00000 20 -7.1031 2.00000 21 -6.6954 2.00000 22 -6.3632 2.00002 23 -6.1749 2.00278 24 -5.8812 2.04814 25 -5.8358 1.96014 26 0.1241 0.00000 27 0.2623 0.00000 28 0.4877 0.00000 29 0.5764 0.00000 30 0.8986 0.00000 31 1.0235 0.00000 32 1.3519 0.00000 33 1.4344 0.00000 34 1.6415 0.00000 35 1.7090 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.479E+02 0.167E+03 0.641E+02 0.502E+02 -.181E+03 -.717E+02 -.224E+01 0.137E+02 0.766E+01 0.367E-03 -.215E-02 -.606E-03 -.523E+02 -.563E+02 0.852E+02 0.384E+02 0.550E+02 -.869E+02 0.139E+02 0.110E+01 0.170E+01 0.162E-02 -.290E-03 0.385E-03 0.681E+02 0.826E+02 -.165E+03 -.664E+02 -.896E+02 0.180E+03 -.177E+01 0.695E+01 -.157E+02 -.383E-03 -.724E-03 -.511E-03 0.577E+02 -.124E+03 0.621E+02 -.301E+02 0.107E+03 -.812E+02 -.276E+02 0.169E+02 0.190E+02 0.197E-03 -.370E-04 -.413E-04 0.896E+02 0.153E+03 0.353E+01 -.920E+02 -.155E+03 -.400E+01 0.239E+01 0.269E+01 0.470E+00 0.179E-02 -.143E-02 -.190E-02 -.159E+03 0.667E+02 0.398E+02 0.163E+03 -.676E+02 -.402E+02 -.379E+01 0.851E+00 0.473E+00 -.735E-04 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3.25602 2.29201 5.70796 0.006887 0.004771 -0.002099 5.92382 3.47902 4.44268 0.051465 -0.031583 -0.004917 2.52024 5.06358 7.04152 0.009541 -0.162987 0.115561 5.66087 6.63788 3.99444 -0.030842 0.004062 -0.035758 3.40752 1.03625 6.49391 -0.000744 0.026648 -0.019316 2.16034 2.18178 4.70750 -0.040242 -0.009479 -0.015100 6.47315 2.90715 3.18101 -0.022923 0.006365 0.021958 6.94794 3.45362 5.53227 -0.051888 0.009550 -0.026115 1.08795 5.17085 7.44552 0.009659 -0.034398 0.011870 3.42515 5.56755 8.10773 -0.012424 -0.010594 0.042298 4.36871 7.32771 4.22068 0.001832 0.101412 -0.007983 6.10844 6.90823 2.60286 0.099890 0.038623 -0.102639 6.68647 7.12638 4.95885 0.041100 0.051043 0.036041 2.25367 6.64851 5.41292 -0.026694 -0.015328 0.007965 ----------------------------------------------------------------------------------- total drift: -0.001130 -0.000081 0.010089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3018304867 eV energy without entropy= -90.3272863737 energy(sigma->0) = -90.31031578 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.004 4.217 2 1.231 2.985 0.004 4.220 3 1.234 2.980 0.005 4.218 4 1.244 2.955 0.010 4.209 5 0.670 0.956 0.310 1.936 6 0.668 0.957 0.313 1.937 7 0.674 0.963 0.303 1.940 8 0.687 0.984 0.208 1.879 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.023 User time (sec): 160.103 System time (sec): 0.920 Elapsed time (sec): 161.175 Maximum memory used (kb): 891232. Average memory used (kb): N/A Minor page faults: 162999 Major page faults: 0 Voluntary context switches: 3816