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 01:53:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.225 0.491- 6 1.64 5 1.65 2 0.567 0.465 0.407- 6 1.63 8 1.64 3 0.323 0.353 0.678- 7 1.64 5 1.65 4 0.368 0.579 0.539- 7 1.64 8 1.65 5 0.331 0.222 0.579- 9 1.49 10 1.49 3 1.65 1 1.65 6 0.603 0.311 0.447- 11 1.47 12 1.48 2 1.63 1 1.64 7 0.298 0.515 0.673- 13 1.48 14 1.48 4 1.64 3 1.64 8 0.504 0.610 0.450- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.328 0.099 0.662- 5 1.49 10 0.215 0.227 0.485- 5 1.49 11 0.657 0.247 0.326- 6 1.47 12 0.699 0.316 0.560- 6 1.48 13 0.152 0.542 0.665- 7 1.48 14 0.357 0.573 0.796- 7 1.48 15 0.349 0.832 0.435- 18 0.76 16 0.479 0.679 0.321- 8 1.49 17 0.599 0.690 0.533- 8 1.49 18 0.311 0.787 0.483- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470240910 0.225366480 0.491301610 0.566984750 0.464950260 0.406871750 0.322846420 0.352740690 0.678411670 0.368418830 0.578827710 0.539216770 0.330736150 0.222188260 0.578547210 0.602927460 0.311002100 0.447120770 0.297827870 0.515120620 0.672892520 0.503771460 0.609504920 0.450476840 0.328271670 0.099178790 0.662428690 0.214681720 0.226510190 0.484982070 0.657035710 0.247461700 0.325516110 0.699426640 0.316116290 0.559684850 0.152274760 0.541914390 0.664509370 0.357117270 0.573056880 0.796047780 0.348836950 0.832040910 0.435252170 0.478830530 0.679288310 0.321355360 0.598612100 0.689892710 0.533215180 0.311244920 0.787356700 0.483227240 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) 0.47024091 0.22536648 0.49130161 0.56698475 0.46495026 0.40687175 0.32284642 0.35274069 0.67841167 0.36841883 0.57882771 0.53921677 0.33073615 0.22218826 0.57854721 0.60292746 0.31100210 0.44712077 0.29782787 0.51512062 0.67289252 0.50377146 0.60950492 0.45047684 0.32827167 0.09917879 0.66242869 0.21468172 0.22651019 0.48498207 0.65703571 0.24746170 0.32551611 0.69942664 0.31611629 0.55968485 0.15227476 0.54191439 0.66450937 0.35711727 0.57305688 0.79604778 0.34883695 0.83204091 0.43525217 0.47883053 0.67928831 0.32135536 0.59861210 0.68989271 0.53321518 0.31124492 0.78735670 0.48322724 position of ions in cartesian coordinates (Angst): 4.70240910 2.25366480 4.91301610 5.66984750 4.64950260 4.06871750 3.22846420 3.52740690 6.78411670 3.68418830 5.78827710 5.39216770 3.30736150 2.22188260 5.78547210 6.02927460 3.11002100 4.47120770 2.97827870 5.15120620 6.72892520 5.03771460 6.09504920 4.50476840 3.28271670 0.99178790 6.62428690 2.14681720 2.26510190 4.84982070 6.57035710 2.47461700 3.25516110 6.99426640 3.16116290 5.59684850 1.52274760 5.41914390 6.64509370 3.57117270 5.73056880 7.96047780 3.48836950 8.32040910 4.35252170 4.78830530 6.79288310 3.21355360 5.98612100 6.89892710 5.33215180 3.11244920 7.87356700 4.83227240 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4061 (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) : 0.3773887E+03 (-0.1428380E+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 = 1114.19361085 -Hartree energ DENC = -2903.68018519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34259417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00384108 eigenvalues EBANDS = -266.18832066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.38867608 eV energy without entropy = 377.39251716 energy(sigma->0) = 377.38995644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3732338E+03 (-0.3597156E+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 = 1114.19361085 -Hartree energ DENC = -2903.68018519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34259417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00462645 eigenvalues EBANDS = -639.43054848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.15491579 eV energy without entropy = 4.15028934 energy(sigma->0) = 4.15337364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1005451E+03 (-0.1002148E+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 = 1114.19361085 -Hartree energ DENC = -2903.68018519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34259417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01542520 eigenvalues EBANDS = -739.98648755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.39022453 eV energy without entropy = -96.40564973 energy(sigma->0) = -96.39536627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4646020E+01 (-0.4633951E+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 = 1114.19361085 -Hartree energ DENC = -2903.68018519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34259417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01954115 eigenvalues EBANDS = -744.63662334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.03624436 eV energy without entropy = -101.05578551 energy(sigma->0) = -101.04275808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9274913E-01 (-0.9270980E-01) number of electron 50.0000068 magnetization augmentation part 2.7028238 magnetization Broyden mixing: rms(total) = 0.22787E+01 rms(broyden)= 0.22779E+01 rms(prec ) = 0.27798E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -2903.68018519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.34259417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01917529 eigenvalues EBANDS = -744.72900661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.12899350 eV energy without entropy = -101.14816879 energy(sigma->0) = -101.13538526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8651599E+01 (-0.3071398E+01) number of electron 50.0000059 magnetization augmentation part 2.1378617 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.13245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 1.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3005.80921869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13679647 PAW double counting = 3170.96023830 -3109.36024618 entropy T*S EENTRO = 0.02058190 eigenvalues EBANDS = -639.25430879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.47739495 eV energy without entropy = -92.49797685 energy(sigma->0) = -92.48425558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8705813E+00 (-0.1676094E+00) number of electron 50.0000058 magnetization augmentation part 2.0495255 magnetization Broyden mixing: rms(total) = 0.48101E+00 rms(broyden)= 0.48094E+00 rms(prec ) = 0.58531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.1151 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3032.92433478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.32746708 PAW double counting = 4916.29767807 -4854.83610556 entropy T*S EENTRO = 0.01776274 eigenvalues EBANDS = -613.31804320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60681360 eV energy without entropy = -91.62457634 energy(sigma->0) = -91.61273452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3800533E+00 (-0.5482847E-01) number of electron 50.0000058 magnetization augmentation part 2.0683966 magnetization Broyden mixing: rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00 rms(prec ) = 0.22298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1914 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3048.73515301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62000992 PAW double counting = 5690.94678887 -5629.49770685 entropy T*S EENTRO = 0.01556714 eigenvalues EBANDS = -598.40502845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22676035 eV energy without entropy = -91.24232748 energy(sigma->0) = -91.23194939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8345421E-01 (-0.1326821E-01) number of electron 50.0000058 magnetization augmentation part 2.0711046 magnetization Broyden mixing: rms(total) = 0.42311E-01 rms(broyden)= 0.42291E-01 rms(prec ) = 0.86109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 2.4642 1.1001 1.1001 1.7181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3064.61748544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61493538 PAW double counting = 5996.37222161 -5934.97632567 entropy T*S EENTRO = 0.01526421 eigenvalues EBANDS = -583.38067827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14330613 eV energy without entropy = -91.15857035 energy(sigma->0) = -91.14839421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9181957E-02 (-0.4854382E-02) number of electron 50.0000058 magnetization augmentation part 2.0600717 magnetization Broyden mixing: rms(total) = 0.31318E-01 rms(broyden)= 0.31306E-01 rms(prec ) = 0.53770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 2.4833 2.4833 0.9445 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3075.03914840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02453593 PAW double counting = 6012.62060672 -5951.24067261 entropy T*S EENTRO = 0.01537357 eigenvalues EBANDS = -573.34358144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13412418 eV energy without entropy = -91.14949775 energy(sigma->0) = -91.13924870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4782947E-02 (-0.1434834E-02) number of electron 50.0000058 magnetization augmentation part 2.0678389 magnetization Broyden mixing: rms(total) = 0.15033E-01 rms(broyden)= 0.15024E-01 rms(prec ) = 0.30106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 2.8232 2.1621 1.7745 0.9310 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3076.01384560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91414395 PAW double counting = 5923.31387251 -5861.88421594 entropy T*S EENTRO = 0.01528460 eigenvalues EBANDS = -572.31290868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13890712 eV energy without entropy = -91.15419172 energy(sigma->0) = -91.14400199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2894528E-02 (-0.3301075E-03) number of electron 50.0000058 magnetization augmentation part 2.0692968 magnetization Broyden mixing: rms(total) = 0.14515E-01 rms(broyden)= 0.14514E-01 rms(prec ) = 0.22362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7883 3.6123 2.6596 1.8787 0.9762 1.0830 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3078.85258662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00281832 PAW double counting = 5939.84260299 -5878.40811351 entropy T*S EENTRO = 0.01524989 eigenvalues EBANDS = -569.57053477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14180165 eV energy without entropy = -91.15705154 energy(sigma->0) = -91.14688495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.3995417E-02 (-0.3281252E-03) number of electron 50.0000058 magnetization augmentation part 2.0643207 magnetization Broyden mixing: rms(total) = 0.61442E-02 rms(broyden)= 0.61361E-02 rms(prec ) = 0.10124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8257 4.3545 2.5305 2.2809 1.2172 0.9911 0.9911 1.1203 1.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3080.74676099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03735562 PAW double counting = 5949.59571138 -5888.16774697 entropy T*S EENTRO = 0.01524245 eigenvalues EBANDS = -567.70836061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14579707 eV energy without entropy = -91.16103952 energy(sigma->0) = -91.15087788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2452186E-02 (-0.4971233E-04) number of electron 50.0000058 magnetization augmentation part 2.0641389 magnetization Broyden mixing: rms(total) = 0.57325E-02 rms(broyden)= 0.57319E-02 rms(prec ) = 0.79464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 5.6119 2.6160 2.6160 1.5749 0.9143 1.0964 1.0964 1.0865 1.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.39977074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05313147 PAW double counting = 5957.58407449 -5896.15642106 entropy T*S EENTRO = 0.01524301 eigenvalues EBANDS = -567.07326847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14824925 eV energy without entropy = -91.16349227 energy(sigma->0) = -91.15333026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2569145E-02 (-0.3676545E-04) number of electron 50.0000058 magnetization augmentation part 2.0649346 magnetization Broyden mixing: rms(total) = 0.28827E-02 rms(broyden)= 0.28821E-02 rms(prec ) = 0.40710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9967 6.3676 2.7808 2.4785 2.0414 1.1140 1.1140 0.9571 0.9571 1.0783 1.0783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.55526542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04801720 PAW double counting = 5952.44857087 -5891.02131529 entropy T*S EENTRO = 0.01526167 eigenvalues EBANDS = -566.91484947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15081840 eV energy without entropy = -91.16608007 energy(sigma->0) = -91.15590562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8974343E-03 (-0.3284224E-04) number of electron 50.0000058 magnetization augmentation part 2.0665084 magnetization Broyden mixing: rms(total) = 0.30678E-02 rms(broyden)= 0.30660E-02 rms(prec ) = 0.39006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 6.7056 3.2083 2.5640 1.9508 1.1851 1.1851 1.3871 1.1729 1.1729 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.29149867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02901762 PAW double counting = 5944.35949112 -5882.92891670 entropy T*S EENTRO = 0.01524148 eigenvalues EBANDS = -567.16381272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15171583 eV energy without entropy = -91.16695731 energy(sigma->0) = -91.15679633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4563050E-03 (-0.1154583E-04) number of electron 50.0000058 magnetization augmentation part 2.0657735 magnetization Broyden mixing: rms(total) = 0.96387E-03 rms(broyden)= 0.96253E-03 rms(prec ) = 0.12829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0387 7.1020 3.4912 2.6081 2.3848 1.7136 1.1063 1.1063 1.0903 1.0903 0.9121 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.37013103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03357051 PAW double counting = 5948.84135289 -5887.41225730 entropy T*S EENTRO = 0.01522443 eigenvalues EBANDS = -567.08869368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15217214 eV energy without entropy = -91.16739656 energy(sigma->0) = -91.15724695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1696646E-03 (-0.2128223E-05) number of electron 50.0000058 magnetization augmentation part 2.0657395 magnetization Broyden mixing: rms(total) = 0.69162E-03 rms(broyden)= 0.69155E-03 rms(prec ) = 0.87691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0629 7.4631 4.0257 2.5208 2.5208 1.8233 1.1466 1.1466 1.1357 1.1357 1.0345 1.0345 0.9151 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.32531818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03147734 PAW double counting = 5948.56414328 -5887.13471158 entropy T*S EENTRO = 0.01522919 eigenvalues EBANDS = -567.13192389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15234180 eV energy without entropy = -91.16757099 energy(sigma->0) = -91.15741820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5231078E-04 (-0.1139902E-05) number of electron 50.0000058 magnetization augmentation part 2.0656346 magnetization Broyden mixing: rms(total) = 0.27666E-03 rms(broyden)= 0.27618E-03 rms(prec ) = 0.39289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0784 7.7096 4.3238 2.5571 2.5571 1.8201 1.8201 1.1094 1.1094 1.1370 1.1370 0.9215 0.9215 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.33246968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03223552 PAW double counting = 5949.01867905 -5887.58948556 entropy T*S EENTRO = 0.01523879 eigenvalues EBANDS = -567.12535429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15239411 eV energy without entropy = -91.16763291 energy(sigma->0) = -91.15747371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4324075E-04 (-0.4098676E-06) number of electron 50.0000058 magnetization augmentation part 2.0656244 magnetization Broyden mixing: rms(total) = 0.14431E-03 rms(broyden)= 0.14428E-03 rms(prec ) = 0.19515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0771 7.8938 4.7273 2.8018 2.4045 2.0280 2.0280 1.1217 1.1217 1.1354 1.1354 1.0369 1.0369 0.9470 0.9470 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.33717726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03253129 PAW double counting = 5949.49981233 -5888.07079939 entropy T*S EENTRO = 0.01523793 eigenvalues EBANDS = -567.12080430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15243735 eV energy without entropy = -91.16767528 energy(sigma->0) = -91.15751666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1223801E-04 (-0.2197932E-06) number of electron 50.0000058 magnetization augmentation part 2.0655845 magnetization Broyden mixing: rms(total) = 0.17836E-03 rms(broyden)= 0.17830E-03 rms(prec ) = 0.20898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 7.8805 4.7570 2.7752 2.5127 1.9373 1.9373 1.1115 1.1115 1.1247 1.1247 1.0523 1.0523 0.9447 0.9447 0.7468 0.7468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.34252731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03294265 PAW double counting = 5949.64647211 -5888.21754021 entropy T*S EENTRO = 0.01523578 eigenvalues EBANDS = -567.11579466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15244959 eV energy without entropy = -91.16768538 energy(sigma->0) = -91.15752819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2733825E-05 (-0.4605398E-07) number of electron 50.0000058 magnetization augmentation part 2.0655845 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.19361085 -Hartree energ DENC = -3081.33604740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03260025 PAW double counting = 5949.29513305 -5887.86611780 entropy T*S EENTRO = 0.01523431 eigenvalues EBANDS = -567.12201678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15245233 eV energy without entropy = -91.16768664 energy(sigma->0) = -91.15753043 -------------------------------------------------------------------------------------------------------- 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 -79.6925 2 -79.6563 3 -79.7037 4 -79.7817 5 -93.1496 6 -93.0464 7 -93.1660 8 -93.1780 9 -39.6997 10 -39.6378 11 -39.6466 12 -39.6401 13 -39.7200 14 -39.7274 15 -40.4091 16 -39.6676 17 -39.6860 18 -40.4981 E-fermi : -5.7236 XC(G=0): -2.5775 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3565 2.00000 2 -23.8240 2.00000 3 -23.7914 2.00000 4 -23.2425 2.00000 5 -14.3153 2.00000 6 -13.1138 2.00000 7 -13.0174 2.00000 8 -11.0726 2.00000 9 -10.4377 2.00000 10 -9.8024 2.00000 11 -9.6001 2.00000 12 -9.2579 2.00000 13 -9.1740 2.00000 14 -8.8971 2.00000 15 -8.6524 2.00000 16 -8.5176 2.00000 17 -8.0954 2.00000 18 -7.6163 2.00000 19 -7.6070 2.00000 20 -7.1631 2.00000 21 -6.9758 2.00000 22 -6.7527 2.00000 23 -6.2133 2.00290 24 -6.1623 2.00814 25 -5.8869 1.98845 26 0.1806 0.00000 27 0.3485 0.00000 28 0.4440 0.00000 29 0.6079 0.00000 30 0.8237 0.00000 31 1.3403 0.00000 32 1.4305 0.00000 33 1.5081 0.00000 34 1.5567 0.00000 35 1.7616 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3569 2.00000 2 -23.8245 2.00000 3 -23.7919 2.00000 4 -23.2430 2.00000 5 -14.3155 2.00000 6 -13.1143 2.00000 7 -13.0176 2.00000 8 -11.0732 2.00000 9 -10.4368 2.00000 10 -9.8029 2.00000 11 -9.6011 2.00000 12 -9.2583 2.00000 13 -9.1753 2.00000 14 -8.8972 2.00000 15 -8.6526 2.00000 16 -8.5182 2.00000 17 -8.0959 2.00000 18 -7.6170 2.00000 19 -7.6082 2.00000 20 -7.1641 2.00000 21 -6.9767 2.00000 22 -6.7539 2.00000 23 -6.2145 2.00283 24 -6.1588 2.00869 25 -5.8931 2.00249 26 0.2912 0.00000 27 0.3787 0.00000 28 0.4834 0.00000 29 0.6661 0.00000 30 0.8050 0.00000 31 0.9655 0.00000 32 1.3952 0.00000 33 1.5396 0.00000 34 1.6195 0.00000 35 1.7459 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-205.01305 -0.02678 -0.14479 -0.66938 Local -1533.81791 -3492.99648 -894.73124 103.18046 127.93618 1193.54460 n-local 14.18165 14.91589 15.47726 0.46421 0.48181 0.61927 augment 7.71723 6.93918 7.90132 -0.12438 0.08746 0.76664 Kinetic 751.57875 733.08841 759.32426 -3.77009 4.32031 24.44663 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2611771 -0.9258963 -3.0246816 -1.4454453 0.1638295 0.1878784 in kB -3.6228066 -1.4834501 -4.8460764 -2.3158597 0.2624839 0.3010145 external PRESSURE = -3.3174443 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1524523266 eV energy without entropy= -91.1676866358 energy(sigma->0) = -91.15753043 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.236 2.984 0.005 4.225 3 1.238 2.970 0.005 4.214 4 1.234 2.981 0.005 4.219 5 0.672 0.954 0.303 1.930 6 0.674 0.967 0.316 1.956 7 0.673 0.961 0.308 1.942 8 0.672 0.954 0.306 1.932 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 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): 158.058 User time (sec): 157.142 System time (sec): 0.916 Elapsed time (sec): 158.514 Maximum memory used (kb): 889300. Average memory used (kb): N/A Minor page faults: 170263 Major page faults: 0 Voluntary context switches: 6887