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 2024.09.29 22:25:45 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.213 0.494- 5 1.64 6 1.64 2 0.559 0.451 0.402- 6 1.64 8 1.64 3 0.330 0.356 0.674- 7 1.64 5 1.65 4 0.368 0.586 0.538- 7 1.65 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.50 2 1.64 4 1.65 9 0.341 0.104 0.683- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.658 0.231 0.326- 6 1.48 12 0.702 0.308 0.555- 6 1.49 13 0.149 0.537 0.658- 7 1.49 14 0.349 0.576 0.795- 7 1.49 15 0.323 0.878 0.413- 18 0.75 16 0.480 0.676 0.327- 8 1.48 17 0.610 0.665 0.537- 8 1.50 18 0.307 0.853 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471707850 0.212603030 0.494429930 0.559276410 0.451032870 0.402010030 0.329528910 0.355594550 0.674357080 0.367571760 0.585813990 0.537917610 0.336069480 0.216304980 0.586380910 0.602700070 0.298799280 0.444974400 0.296262450 0.515965380 0.669119470 0.507173030 0.599290560 0.450633860 0.341385980 0.104089940 0.682745390 0.217887210 0.208565580 0.496395620 0.658398210 0.230798530 0.325710840 0.702490080 0.308147390 0.555100550 0.149438700 0.537364530 0.657992070 0.348940150 0.575856400 0.794812040 0.323360240 0.878205080 0.413219700 0.480043950 0.675799130 0.327028620 0.610451570 0.665153570 0.536601980 0.307400120 0.853133160 0.481627890 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) 0.47170785 0.21260303 0.49442993 0.55927641 0.45103287 0.40201003 0.32952891 0.35559455 0.67435708 0.36757176 0.58581399 0.53791761 0.33606948 0.21630498 0.58638091 0.60270007 0.29879928 0.44497440 0.29626245 0.51596538 0.66911947 0.50717303 0.59929056 0.45063386 0.34138598 0.10408994 0.68274539 0.21788721 0.20856558 0.49639562 0.65839821 0.23079853 0.32571084 0.70249008 0.30814739 0.55510055 0.14943870 0.53736453 0.65799207 0.34894015 0.57585640 0.79481204 0.32336024 0.87820508 0.41321970 0.48004395 0.67579913 0.32702862 0.61045157 0.66515357 0.53660198 0.30740012 0.85313316 0.48162789 position of ions in cartesian coordinates (Angst): 4.71707850 2.12603030 4.94429930 5.59276410 4.51032870 4.02010030 3.29528910 3.55594550 6.74357080 3.67571760 5.85813990 5.37917610 3.36069480 2.16304980 5.86380910 6.02700070 2.98799280 4.44974400 2.96262450 5.15965380 6.69119470 5.07173030 5.99290560 4.50633860 3.41385980 1.04089940 6.82745390 2.17887210 2.08565580 4.96395620 6.58398210 2.30798530 3.25710840 7.02490080 3.08147390 5.55100550 1.49438700 5.37364530 6.57992070 3.48940150 5.75856400 7.94812040 3.23360240 8.78205080 4.13219700 4.80043950 6.75799130 3.27028620 6.10451570 6.65153570 5.36601980 3.07400120 8.53133160 4.81627890 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4056 (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) : 0.3746668E+03 (-0.1428190E+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 = 1079.61977061 -Hartree energ DENC = -2870.92437191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08871088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01590608 eigenvalues EBANDS = -266.85799644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.66683721 eV energy without entropy = 374.65093113 energy(sigma->0) = 374.66153518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721274E+03 (-0.3596999E+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 = 1079.61977061 -Hartree energ DENC = -2870.92437191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08871088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00474234 eigenvalues EBANDS = -638.97427888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.53939102 eV energy without entropy = 2.53464869 energy(sigma->0) = 2.53781024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9929426E+02 (-0.9896152E+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 = 1079.61977061 -Hartree energ DENC = -2870.92437191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08871088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01430399 eigenvalues EBANDS = -738.27809620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75486464 eV energy without entropy = -96.76916863 energy(sigma->0) = -96.75963264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4487982E+01 (-0.4478740E+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 = 1079.61977061 -Hartree energ DENC = -2870.92437191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08871088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01848743 eigenvalues EBANDS = -742.77026209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24284709 eV energy without entropy = -101.26133452 energy(sigma->0) = -101.24900957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8879340E-01 (-0.8875412E-01) number of electron 49.9999983 magnetization augmentation part 2.6987830 magnetization Broyden mixing: rms(total) = 0.22698E+01 rms(broyden)= 0.22689E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -2870.92437191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08871088 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01817799 eigenvalues EBANDS = -742.85874604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33164049 eV energy without entropy = -101.34981848 energy(sigma->0) = -101.33769982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8663646E+01 (-0.3083920E+01) number of electron 49.9999984 magnetization augmentation part 2.1304852 magnetization Broyden mixing: rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01 rms(prec ) = 0.13237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -2972.89299891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92189611 PAW double counting = 3155.58371985 -3093.97362508 entropy T*S EENTRO = 0.01724622 eigenvalues EBANDS = -637.57915417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66799418 eV energy without entropy = -92.68524040 energy(sigma->0) = -92.67374292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8732023E+00 (-0.1715115E+00) number of electron 49.9999984 magnetization augmentation part 2.0444561 magnetization Broyden mixing: rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00 rms(prec ) = 0.58385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.1120 1.4416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -2999.36426030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10535747 PAW double counting = 4872.23628535 -4810.75180561 entropy T*S EENTRO = 0.01546184 eigenvalues EBANDS = -612.29075243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79479187 eV energy without entropy = -91.81025371 energy(sigma->0) = -91.79994582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3778922E+00 (-0.5446493E-01) number of electron 49.9999984 magnetization augmentation part 2.0633445 magnetization Broyden mixing: rms(total) = 0.16304E+00 rms(broyden)= 0.16302E+00 rms(prec ) = 0.22246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1946 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3015.09364255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41149355 PAW double counting = 5641.86540206 -5580.39252404 entropy T*S EENTRO = 0.01434810 eigenvalues EBANDS = -597.47689862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41689971 eV energy without entropy = -91.43124780 energy(sigma->0) = -91.42168240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8256714E-01 (-0.1310245E-01) number of electron 49.9999984 magnetization augmentation part 2.0655386 magnetization Broyden mixing: rms(total) = 0.42512E-01 rms(broyden)= 0.42490E-01 rms(prec ) = 0.86065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 2.4439 1.0964 1.0964 1.7038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3030.91447218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41448460 PAW double counting = 5942.38129740 -5880.96116290 entropy T*S EENTRO = 0.01432823 eigenvalues EBANDS = -582.52372952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33433256 eV energy without entropy = -91.34866080 energy(sigma->0) = -91.33910864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8927839E-02 (-0.4587922E-02) number of electron 49.9999984 magnetization augmentation part 2.0548927 magnetization Broyden mixing: rms(total) = 0.30384E-01 rms(broyden)= 0.30372E-01 rms(prec ) = 0.53472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 2.4966 2.4966 0.9586 1.1703 1.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3040.96230301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80584855 PAW double counting = 5954.44142690 -5893.03599377 entropy T*S EENTRO = 0.01464511 eigenvalues EBANDS = -572.84395032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32540472 eV energy without entropy = -91.34004984 energy(sigma->0) = -91.33028643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4737347E-02 (-0.1430363E-02) number of electron 49.9999984 magnetization augmentation part 2.0629115 magnetization Broyden mixing: rms(total) = 0.15706E-01 rms(broyden)= 0.15697E-01 rms(prec ) = 0.30782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 2.7642 2.0918 1.7422 0.9506 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3042.10376546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70207181 PAW double counting = 5870.10465534 -5808.64934093 entropy T*S EENTRO = 0.01457864 eigenvalues EBANDS = -571.65326327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33014207 eV energy without entropy = -91.34472071 energy(sigma->0) = -91.33500162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2606327E-02 (-0.2727490E-03) number of electron 49.9999984 magnetization augmentation part 2.0626948 magnetization Broyden mixing: rms(total) = 0.11231E-01 rms(broyden)= 0.11231E-01 rms(prec ) = 0.19844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7906 3.6686 2.5237 2.0590 1.1533 1.1533 0.9633 1.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3045.04677873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80417375 PAW double counting = 5889.94033347 -5828.48500723 entropy T*S EENTRO = 0.01454449 eigenvalues EBANDS = -568.81493595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33274840 eV energy without entropy = -91.34729288 energy(sigma->0) = -91.33759656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3954699E-02 (-0.2197796E-03) number of electron 49.9999984 magnetization augmentation part 2.0594900 magnetization Broyden mixing: rms(total) = 0.48390E-02 rms(broyden)= 0.48336E-02 rms(prec ) = 0.91837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7952 4.0537 2.4576 2.2339 0.9635 1.2543 1.1202 1.1391 1.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3046.96958834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83343131 PAW double counting = 5894.40998278 -5832.95649155 entropy T*S EENTRO = 0.01457176 eigenvalues EBANDS = -566.92353086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33670310 eV energy without entropy = -91.35127485 energy(sigma->0) = -91.34156035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3176142E-02 (-0.5975995E-04) number of electron 49.9999984 magnetization augmentation part 2.0602630 magnetization Broyden mixing: rms(total) = 0.27133E-02 rms(broyden)= 0.27116E-02 rms(prec ) = 0.52246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9426 5.6089 2.6722 2.3896 1.5804 0.9237 1.0729 1.0729 1.0815 1.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.31941796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82833642 PAW double counting = 5895.68120239 -5834.22628936 entropy T*S EENTRO = 0.01459725 eigenvalues EBANDS = -566.57322978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33987924 eV energy without entropy = -91.35447649 energy(sigma->0) = -91.34474499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1673106E-02 (-0.1902065E-04) number of electron 49.9999984 magnetization augmentation part 2.0596926 magnetization Broyden mixing: rms(total) = 0.27092E-02 rms(broyden)= 0.27085E-02 rms(prec ) = 0.40880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9142 5.9214 2.7063 2.3049 1.8675 0.9548 0.9548 1.1225 1.1225 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.61378885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83402888 PAW double counting = 5898.20926743 -5836.75700361 entropy T*S EENTRO = 0.01459022 eigenvalues EBANDS = -566.28356822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34155234 eV energy without entropy = -91.35614256 energy(sigma->0) = -91.34641575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1151615E-02 (-0.1996622E-04) number of electron 49.9999984 magnetization augmentation part 2.0603267 magnetization Broyden mixing: rms(total) = 0.12637E-02 rms(broyden)= 0.12620E-02 rms(prec ) = 0.21317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0161 6.8971 3.2150 2.5179 2.0254 1.3048 1.1431 1.1431 0.9525 0.9525 1.0126 1.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.49346831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82261498 PAW double counting = 5893.17108718 -5831.71672745 entropy T*S EENTRO = 0.01456388 eigenvalues EBANDS = -566.39569604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34270396 eV energy without entropy = -91.35726784 energy(sigma->0) = -91.34755858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.5124710E-03 (-0.4513639E-05) number of electron 49.9999984 magnetization augmentation part 2.0603225 magnetization Broyden mixing: rms(total) = 0.13293E-02 rms(broyden)= 0.13293E-02 rms(prec ) = 0.17535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9703 6.9884 3.3164 2.4701 2.2458 1.5357 1.1170 1.1170 0.9193 0.9740 0.9740 0.9931 0.9931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.48530727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82172012 PAW double counting = 5893.64081296 -5832.18669681 entropy T*S EENTRO = 0.01456494 eigenvalues EBANDS = -566.40323218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34321643 eV energy without entropy = -91.35778137 energy(sigma->0) = -91.34807141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1902431E-03 (-0.3078315E-05) number of electron 49.9999984 magnetization augmentation part 2.0603819 magnetization Broyden mixing: rms(total) = 0.93930E-03 rms(broyden)= 0.93886E-03 rms(prec ) = 0.12044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0722 7.3517 4.1448 2.5329 2.5329 1.6812 1.3619 1.1719 1.1719 1.0476 0.9419 0.9419 1.0292 1.0292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.44308448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81967210 PAW double counting = 5892.76574572 -5831.31115000 entropy T*S EENTRO = 0.01457272 eigenvalues EBANDS = -566.44408454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34340667 eV energy without entropy = -91.35797939 energy(sigma->0) = -91.34826424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1251459E-03 (-0.2045759E-05) number of electron 49.9999984 magnetization augmentation part 2.0601914 magnetization Broyden mixing: rms(total) = 0.46599E-03 rms(broyden)= 0.46564E-03 rms(prec ) = 0.60079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0261 7.6257 4.3618 2.6850 2.3580 1.8905 1.0406 1.0406 1.1686 1.1686 1.1346 1.1346 0.9599 0.8985 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.46094548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82135735 PAW double counting = 5893.99195454 -5832.53783086 entropy T*S EENTRO = 0.01457772 eigenvalues EBANDS = -566.42756690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34353182 eV energy without entropy = -91.35810954 energy(sigma->0) = -91.34839106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1613659E-04 (-0.4846674E-06) number of electron 49.9999984 magnetization augmentation part 2.0600832 magnetization Broyden mixing: rms(total) = 0.31471E-03 rms(broyden)= 0.31457E-03 rms(prec ) = 0.40879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0064 7.6266 4.5341 2.5539 2.5539 1.8940 1.2926 1.2926 1.0628 1.0628 1.1505 1.1505 1.0568 0.9477 0.9583 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.47401203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82224804 PAW double counting = 5894.32417330 -5832.87020294 entropy T*S EENTRO = 0.01457520 eigenvalues EBANDS = -566.41525132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34354795 eV energy without entropy = -91.35812315 energy(sigma->0) = -91.34840635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.2057178E-04 (-0.6127885E-06) number of electron 49.9999984 magnetization augmentation part 2.0601024 magnetization Broyden mixing: rms(total) = 0.28507E-03 rms(broyden)= 0.28480E-03 rms(prec ) = 0.37121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0487 7.9314 4.8893 2.8499 2.7647 1.9454 1.9454 1.1379 1.1379 1.1333 1.1333 1.1111 1.1111 0.9429 0.9429 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.46434987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82171790 PAW double counting = 5893.66958017 -5832.21557126 entropy T*S EENTRO = 0.01456889 eigenvalues EBANDS = -566.42443615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34356853 eV energy without entropy = -91.35813741 energy(sigma->0) = -91.34842482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.8792351E-05 (-0.2006657E-06) number of electron 49.9999984 magnetization augmentation part 2.0601024 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.61977061 -Hartree energ DENC = -3047.46452695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82173093 PAW double counting = 5893.69892702 -5832.24491112 entropy T*S EENTRO = 0.01457111 eigenvalues EBANDS = -566.42429012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34357732 eV energy without entropy = -91.35814843 energy(sigma->0) = -91.34843435 -------------------------------------------------------------------------------------------------------- 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 -79.6959 2 -79.7029 3 -79.7358 4 -79.7017 5 -93.1397 6 -93.1222 7 -93.1440 8 -93.1650 9 -39.7070 10 -39.6938 11 -39.6945 12 -39.6443 13 -39.6777 14 -39.6569 15 -40.4229 16 -39.7246 17 -39.6670 18 -40.4326 E-fermi : -5.7305 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.7983 2.00000 3 -23.7758 2.00000 4 -23.2348 2.00000 5 -14.2717 2.00000 6 -13.0526 2.00000 7 -13.0202 2.00000 8 -11.0351 2.00000 9 -10.3061 2.00000 10 -9.6755 2.00000 11 -9.4192 2.00000 12 -9.2107 2.00000 13 -9.1543 2.00000 14 -8.9932 2.00000 15 -8.7801 2.00000 16 -8.4822 2.00000 17 -8.1388 2.00000 18 -7.6996 2.00000 19 -7.5922 2.00000 20 -7.1427 2.00000 21 -6.9573 2.00000 22 -6.8261 2.00000 23 -6.2430 2.00174 24 -6.1771 2.00702 25 -5.8926 1.98535 26 0.1891 0.00000 27 0.4079 0.00000 28 0.4927 0.00000 29 0.6007 0.00000 30 0.7531 0.00000 31 1.2966 0.00000 32 1.4253 0.00000 33 1.4970 0.00000 34 1.5342 0.00000 35 1.7723 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3190 2.00000 2 -23.7988 2.00000 3 -23.7763 2.00000 4 -23.2353 2.00000 5 -14.2719 2.00000 6 -13.0528 2.00000 7 -13.0208 2.00000 8 -11.0357 2.00000 9 -10.3044 2.00000 10 -9.6776 2.00000 11 -9.4190 2.00000 12 -9.2118 2.00000 13 -9.1551 2.00000 14 -8.9936 2.00000 15 -8.7800 2.00000 16 -8.4827 2.00000 17 -8.1393 2.00000 18 -7.7004 2.00000 19 -7.5931 2.00000 20 -7.1441 2.00000 21 -6.9583 2.00000 22 -6.8272 2.00000 23 -6.2408 2.00184 24 -6.1758 2.00719 25 -5.9002 2.00283 26 0.3226 0.00000 27 0.3431 0.00000 28 0.5948 0.00000 29 0.6708 0.00000 30 0.7278 0.00000 31 0.9261 0.00000 32 1.4467 0.00000 33 1.4687 0.00000 34 1.6774 0.00000 35 1.7344 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.355E+02 0.190E+03 0.592E+02 0.367E+02 -.207E+03 -.679E+02 -.105E+01 0.174E+02 0.861E+01 0.122E-03 0.243E-03 0.238E-03 -.117E+03 -.408E+02 0.166E+03 0.119E+03 0.419E+02 -.185E+03 -.145E+01 -.973E+00 0.184E+02 0.198E-03 0.240E-03 -.511E-03 0.701E+02 0.535E+02 -.189E+03 -.647E+02 -.584E+02 0.208E+03 -.537E+01 0.473E+01 -.183E+02 -.876E-04 -.220E-04 0.714E-03 0.967E+02 -.158E+03 0.218E+02 -.110E+03 0.169E+03 -.306E+02 0.132E+02 -.108E+02 0.877E+01 0.667E-04 0.173E-03 0.630E-04 0.114E+03 0.140E+03 -.270E+02 -.117E+03 -.143E+03 0.271E+02 0.229E+01 0.242E+01 -.191E-01 -.945E-03 0.551E-03 0.110E-02 -.169E+03 0.777E+02 0.407E+02 0.172E+03 -.786E+02 -.407E+02 -.343E+01 0.794E+00 -.327E-01 0.708E-03 0.117E-02 -.502E-03 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--------------------------------------------------- free energy TOTEN = -91.3435773186 eV energy without entropy= -91.3581484272 energy(sigma->0) = -91.34843435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.217 2 1.236 2.975 0.005 4.216 3 1.237 2.973 0.005 4.215 4 1.236 2.969 0.005 4.210 5 0.673 0.958 0.306 1.938 6 0.672 0.959 0.308 1.938 7 0.672 0.957 0.306 1.936 8 0.672 0.952 0.301 1.925 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 158.681 User time (sec): 157.769 System time (sec): 0.912 Elapsed time (sec): 158.864 Maximum memory used (kb): 888752. Average memory used (kb): N/A Minor page faults: 163961 Major page faults: 0 Voluntary context switches: 4571