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 20:29:35 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 0.471 0.218 0.494- 5 1.64 6 1.64 2 0.565 0.452 0.394- 8 1.63 6 1.64 3 0.327 0.360 0.673- 7 1.59 5 1.64 4 0.349 0.594 0.558- 7 1.58 8 2.09 5 0.335 0.221 0.586- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.604 0.300 0.443- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.288 0.514 0.680- 13 1.46 14 1.47 4 1.58 3 1.59 8 0.515 0.602 0.432- 16 1.40 17 1.44 2 1.63 4 2.09 9 0.341 0.108 0.681- 5 1.48 10 0.218 0.212 0.495- 5 1.48 11 0.660 0.228 0.327- 6 1.48 12 0.702 0.310 0.555- 6 1.48 13 0.143 0.526 0.671- 7 1.46 14 0.346 0.567 0.805- 7 1.47 15 0.330 0.874 0.396- 16 0.510 0.678 0.315- 8 1.40 17 0.601 0.666 0.527- 8 1.44 18 0.306 0.841 0.501- 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) 0.471430050 0.218360890 0.493871070 0.565195030 0.451880810 0.394099420 0.326574200 0.359841200 0.672644500 0.348940240 0.593798910 0.557741150 0.335347800 0.221079590 0.585580730 0.604227420 0.300458550 0.443173170 0.288481580 0.513834570 0.679952740 0.514835840 0.602240470 0.431565020 0.340700130 0.108456600 0.681190700 0.218179040 0.211667830 0.495190330 0.659703190 0.228168770 0.326859780 0.701669430 0.309546320 0.554820700 0.143016150 0.526364650 0.670656180 0.345534110 0.567297710 0.804632030 0.329586800 0.874119820 0.396310510 0.509622570 0.678251180 0.314670350 0.601268110 0.666355670 0.526926820 0.305774460 0.840794430 0.501172780 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) 0.47143005 0.21836089 0.49387107 0.56519503 0.45188081 0.39409942 0.32657420 0.35984120 0.67264450 0.34894024 0.59379891 0.55774115 0.33534780 0.22107959 0.58558073 0.60422742 0.30045855 0.44317317 0.28848158 0.51383457 0.67995274 0.51483584 0.60224047 0.43156502 0.34070013 0.10845660 0.68119070 0.21817904 0.21166783 0.49519033 0.65970319 0.22816877 0.32685978 0.70166943 0.30954632 0.55482070 0.14301615 0.52636465 0.67065618 0.34553411 0.56729771 0.80463203 0.32958680 0.87411982 0.39631051 0.50962257 0.67825118 0.31467035 0.60126811 0.66635567 0.52692682 0.30577446 0.84079443 0.50117278 position of ions in cartesian coordinates (Angst): 4.71430050 2.18360890 4.93871070 5.65195030 4.51880810 3.94099420 3.26574200 3.59841200 6.72644500 3.48940240 5.93798910 5.57741150 3.35347800 2.21079590 5.85580730 6.04227420 3.00458550 4.43173170 2.88481580 5.13834570 6.79952740 5.14835840 6.02240470 4.31565020 3.40700130 1.08456600 6.81190700 2.18179040 2.11667830 4.95190330 6.59703190 2.28168770 3.26859780 7.01669430 3.09546320 5.54820700 1.43016150 5.26364650 6.70656180 3.45534110 5.67297710 8.04632030 3.29586800 8.74119820 3.96310510 5.09622570 6.78251180 3.14670350 6.01268110 6.66355670 5.26926820 3.05774460 8.40794430 5.01172780 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3707249E+03 (-0.1424866E+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 = 1008.11508764 -Hartree energ DENC = -2805.40841082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56919083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00399815 eigenvalues EBANDS = -264.27983263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.72485116 eV energy without entropy = 370.72085301 energy(sigma->0) = 370.72351844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3651791E+03 (-0.3528396E+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 = 1008.11508764 -Hartree energ DENC = -2805.40841082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56919083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00434200 eigenvalues EBANDS = -629.45930642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.54572121 eV energy without entropy = 5.54137922 energy(sigma->0) = 5.54427388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9949919E+02 (-0.9906131E+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 = 1008.11508764 -Hartree energ DENC = -2805.40841082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56919083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02545233 eigenvalues EBANDS = -728.97960579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.95346782 eV energy without entropy = -93.97892015 energy(sigma->0) = -93.96195193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4641009E+01 (-0.4629826E+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 = 1008.11508764 -Hartree energ DENC = -2805.40841082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56919083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03401911 eigenvalues EBANDS = -733.62918147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.59447673 eV energy without entropy = -98.62849583 energy(sigma->0) = -98.60581643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9064978E-01 (-0.9061532E-01) number of electron 49.9999951 magnetization augmentation part 2.6825369 magnetization Broyden mixing: rms(total) = 0.22811E+01 rms(broyden)= 0.22802E+01 rms(prec ) = 0.28000E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2805.40841082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56919083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03379324 eigenvalues EBANDS = -733.71960539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.68512651 eV energy without entropy = -98.71891975 energy(sigma->0) = -98.69639092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) : 0.8934721E+01 (-0.3171114E+01) number of electron 49.9999958 magnetization augmentation part 2.0859921 magnetization Broyden mixing: rms(total) = 0.11970E+01 rms(broyden)= 0.11966E+01 rms(prec ) = 0.13304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2909.05929193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.35586954 PAW double counting = 3160.44664248 -3098.85078444 entropy T*S EENTRO = 0.01178751 eigenvalues EBANDS = -626.40486732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.75040534 eV energy without entropy = -89.76219285 energy(sigma->0) = -89.75433451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8579368E+00 (-0.1649786E+00) number of electron 49.9999958 magnetization augmentation part 2.0144023 magnetization Broyden mixing: rms(total) = 0.49837E+00 rms(broyden)= 0.49831E+00 rms(prec ) = 0.60632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.0702 1.4635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2932.56915856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.24439768 PAW double counting = 4817.67923934 -4756.16806955 entropy T*S EENTRO = 0.01160993 eigenvalues EBANDS = -603.84072625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89246857 eV energy without entropy = -88.90407850 energy(sigma->0) = -88.89633855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3950009E+00 (-0.6589189E-01) number of electron 49.9999958 magnetization augmentation part 2.0325551 magnetization Broyden mixing: rms(total) = 0.17008E+00 rms(broyden)= 0.17007E+00 rms(prec ) = 0.23413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.1433 1.0918 1.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2949.30500071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.55008400 PAW double counting = 5647.22613250 -5585.74193854 entropy T*S EENTRO = 0.01159788 eigenvalues EBANDS = -587.98858162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.49746767 eV energy without entropy = -88.50906555 energy(sigma->0) = -88.50133363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9004350E-01 (-0.1391928E-01) number of electron 49.9999958 magnetization augmentation part 2.0296390 magnetization Broyden mixing: rms(total) = 0.51981E-01 rms(broyden)= 0.51962E-01 rms(prec ) = 0.97015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 2.3244 1.0312 1.0312 1.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2964.95388983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49730154 PAW double counting = 5947.83151917 -5886.40640038 entropy T*S EENTRO = 0.01159755 eigenvalues EBANDS = -573.13779105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.40742416 eV energy without entropy = -88.41902171 energy(sigma->0) = -88.41129001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1223509E-01 (-0.2161051E-02) number of electron 49.9999958 magnetization augmentation part 2.0266263 magnetization Broyden mixing: rms(total) = 0.28446E-01 rms(broyden)= 0.28440E-01 rms(prec ) = 0.63173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 2.1975 2.1975 0.9169 1.0867 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2971.24260352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74965063 PAW double counting = 5981.04779888 -5919.62636867 entropy T*S EENTRO = 0.01159766 eigenvalues EBANDS = -567.08550288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.39518907 eV energy without entropy = -88.40678673 energy(sigma->0) = -88.39905496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) : 0.6040645E-04 (-0.9737299E-03) number of electron 49.9999958 magnetization augmentation part 2.0277798 magnetization Broyden mixing: rms(total) = 0.16210E-01 rms(broyden)= 0.16203E-01 rms(prec ) = 0.40296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 2.6010 2.1437 1.0418 1.0418 1.0816 1.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2975.24724034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.82703644 PAW double counting = 5952.80623063 -5891.36686214 entropy T*S EENTRO = 0.01159773 eigenvalues EBANDS = -563.17612982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.39512867 eV energy without entropy = -88.40672639 energy(sigma->0) = -88.39899458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.2819200E-02 (-0.5119314E-03) number of electron 49.9999958 magnetization augmentation part 2.0262679 magnetization Broyden mixing: rms(total) = 0.11114E-01 rms(broyden)= 0.11109E-01 rms(prec ) = 0.25661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 2.6505 2.6505 1.2080 1.2080 0.9613 1.0050 1.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2978.22013353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89825678 PAW double counting = 5950.64360853 -5889.19444650 entropy T*S EENTRO = 0.01159762 eigenvalues EBANDS = -560.28706961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.39794787 eV energy without entropy = -88.40954549 energy(sigma->0) = -88.40181374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4070920E-02 (-0.2050012E-03) number of electron 49.9999958 magnetization augmentation part 2.0286997 magnetization Broyden mixing: rms(total) = 0.91880E-02 rms(broyden)= 0.91856E-02 rms(prec ) = 0.16812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 3.2411 2.6624 1.9760 0.9197 1.1363 1.1363 1.0468 1.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2979.55239456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88361955 PAW double counting = 5924.42083138 -5862.95716165 entropy T*S EENTRO = 0.01159760 eigenvalues EBANDS = -558.95874994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.40201879 eV energy without entropy = -88.41361639 energy(sigma->0) = -88.40588466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3793415E-02 (-0.1669989E-03) number of electron 49.9999958 magnetization augmentation part 2.0272227 magnetization Broyden mixing: rms(total) = 0.48146E-02 rms(broyden)= 0.48118E-02 rms(prec ) = 0.88047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7411 4.6688 2.5929 2.1805 0.9087 1.0802 1.1013 1.1013 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.25827155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92634478 PAW double counting = 5934.22820854 -5872.76741187 entropy T*S EENTRO = 0.01159759 eigenvalues EBANDS = -557.29651853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.40581220 eV energy without entropy = -88.41740979 energy(sigma->0) = -88.40967807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1965757E-02 (-0.3225263E-04) number of electron 49.9999958 magnetization augmentation part 2.0267081 magnetization Broyden mixing: rms(total) = 0.31011E-02 rms(broyden)= 0.31000E-02 rms(prec ) = 0.55850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7218 5.0587 2.3815 2.3815 1.1749 1.1749 0.9476 1.0626 1.0626 0.9867 0.9867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.52709031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92389765 PAW double counting = 5933.41044135 -5871.94973614 entropy T*S EENTRO = 0.01159758 eigenvalues EBANDS = -557.02712692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.40777796 eV energy without entropy = -88.41937554 energy(sigma->0) = -88.41164382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.1962585E-02 (-0.2990371E-04) number of electron 49.9999958 magnetization augmentation part 2.0274739 magnetization Broyden mixing: rms(total) = 0.19283E-02 rms(broyden)= 0.19267E-02 rms(prec ) = 0.34481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 6.5622 2.8231 2.5003 1.9066 1.0415 1.0415 1.1297 1.1297 0.9335 1.0321 1.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.62685999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91936995 PAW double counting = 5933.32960787 -5871.86854651 entropy T*S EENTRO = 0.01159761 eigenvalues EBANDS = -556.92514831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.40974054 eV energy without entropy = -88.42133816 energy(sigma->0) = -88.41360642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 738 total energy-change (2. order) :-0.1032527E-02 (-0.1090730E-04) number of electron 49.9999958 magnetization augmentation part 2.0272801 magnetization Broyden mixing: rms(total) = 0.12325E-02 rms(broyden)= 0.12319E-02 rms(prec ) = 0.19343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8805 6.7786 2.8679 2.4910 2.1890 1.1517 1.1517 1.0741 1.0741 1.0324 1.0324 0.9250 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.65109278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91611832 PAW double counting = 5934.04367520 -5872.58369929 entropy T*S EENTRO = 0.01159764 eigenvalues EBANDS = -556.89761100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41077307 eV energy without entropy = -88.42237072 energy(sigma->0) = -88.41463895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4016251E-03 (-0.6891284E-05) number of electron 49.9999958 magnetization augmentation part 2.0272784 magnetization Broyden mixing: rms(total) = 0.98185E-03 rms(broyden)= 0.98102E-03 rms(prec ) = 0.14141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 7.0192 3.5915 2.5529 2.0767 1.5045 1.0369 1.0369 1.1194 1.1194 1.0522 1.0522 0.9219 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.61840137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91342577 PAW double counting = 5934.07736718 -5872.61680665 entropy T*S EENTRO = 0.01159765 eigenvalues EBANDS = -556.92859611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41117470 eV energy without entropy = -88.42277235 energy(sigma->0) = -88.41504058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1569869E-03 (-0.1584303E-05) number of electron 49.9999958 magnetization augmentation part 2.0272331 magnetization Broyden mixing: rms(total) = 0.68238E-03 rms(broyden)= 0.68225E-03 rms(prec ) = 0.91746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 7.1364 3.7919 2.4085 2.4085 1.7874 1.0729 1.0729 1.0199 1.0199 0.9268 1.0625 1.0625 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.62840441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91398435 PAW double counting = 5934.86059158 -5873.40002054 entropy T*S EENTRO = 0.01159766 eigenvalues EBANDS = -556.91931916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41133168 eV energy without entropy = -88.42292934 energy(sigma->0) = -88.41519757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.7749956E-04 (-0.1881565E-05) number of electron 49.9999958 magnetization augmentation part 2.0272931 magnetization Broyden mixing: rms(total) = 0.42583E-03 rms(broyden)= 0.42524E-03 rms(prec ) = 0.58326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 7.4756 4.4073 2.6433 2.4187 1.5528 1.5528 1.0546 1.0546 1.0587 1.0587 1.0601 1.0601 1.0663 0.9254 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.61033277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91314456 PAW double counting = 5934.32296035 -5872.86213254 entropy T*S EENTRO = 0.01159766 eigenvalues EBANDS = -556.93688527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41140918 eV energy without entropy = -88.42300684 energy(sigma->0) = -88.41527507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.4188703E-04 (-0.4528012E-06) number of electron 49.9999958 magnetization augmentation part 2.0272572 magnetization Broyden mixing: rms(total) = 0.16933E-03 rms(broyden)= 0.16920E-03 rms(prec ) = 0.24678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 7.7882 4.6789 2.7677 2.5199 1.8840 1.6559 1.0548 1.0548 1.0250 1.0250 1.0622 1.0622 1.0012 1.0012 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.62144151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91386929 PAW double counting = 5934.39642815 -5872.93584616 entropy T*S EENTRO = 0.01159766 eigenvalues EBANDS = -556.92629734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41145107 eV energy without entropy = -88.42304873 energy(sigma->0) = -88.41531696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1575481E-04 (-0.3520640E-06) number of electron 49.9999958 magnetization augmentation part 2.0272141 magnetization Broyden mixing: rms(total) = 0.16966E-03 rms(broyden)= 0.16951E-03 rms(prec ) = 0.22105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9098 7.7964 4.8136 2.7887 2.5614 1.9153 1.7057 1.0714 1.0714 0.9126 0.9021 0.9021 0.9767 0.9767 1.0171 1.0171 1.0190 1.0190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.62480099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91407678 PAW double counting = 5934.32782841 -5872.86731096 entropy T*S EENTRO = 0.01159767 eigenvalues EBANDS = -556.92309656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41146682 eV energy without entropy = -88.42306449 energy(sigma->0) = -88.41533271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3576853E-05 (-0.6797528E-07) number of electron 49.9999958 magnetization augmentation part 2.0272141 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1008.11508764 -Hartree energ DENC = -2981.62201549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91393501 PAW double counting = 5934.21805725 -5872.75750670 entropy T*S EENTRO = 0.01159767 eigenvalues EBANDS = -556.92577697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.41147040 eV energy without entropy = -88.42306807 energy(sigma->0) = -88.41533629 -------------------------------------------------------------------------------------------------------- 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 -79.7459 2 -80.3781 3 -79.4646 4 -78.5339 5 -93.0132 6 -93.3628 7 -92.1564 8 -94.0924 9 -39.5839 10 -39.5742 11 -39.9084 12 -39.8366 13 -39.1280 14 -39.0483 15 -39.6444 16 -41.3034 17 -40.3602 18 -39.7725 E-fermi : -5.0766 XC(G=0): -2.6315 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5601 2.00000 2 -23.9707 2.00000 3 -23.5095 2.00000 4 -22.0250 2.00000 5 -14.4090 2.00000 6 -13.3330 2.00000 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-.189E+02 0.220E+01 0.261E+02 0.661E-04 -.967E-03 0.244E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71430 2.18361 4.93871 0.258930 0.128618 -0.187496 5.65195 4.51881 3.94099 -0.433337 0.617061 -0.182669 3.26574 3.59841 6.72644 0.512699 -2.401424 0.018287 3.48940 5.93799 5.57741 3.407886 1.331685 -4.250025 3.35348 2.21080 5.85581 -0.140270 0.167329 0.234541 6.04227 3.00459 4.43173 -0.122299 -0.668942 0.317065 2.88482 5.13835 6.79953 -0.386336 1.046193 0.642284 5.14836 6.02240 4.31565 -2.324683 -1.542046 3.875053 3.40700 1.08457 6.81191 0.031500 -0.125848 0.046134 2.18179 2.11668 4.95190 -0.073674 -0.029067 -0.089071 6.59703 2.28169 3.26860 0.040193 0.006658 -0.109916 7.01669 3.09546 5.54821 0.065873 0.061706 0.043949 1.43016 5.26365 6.70656 -0.616163 0.088869 0.179541 3.45534 5.67298 8.04632 -0.021859 0.079800 0.495166 3.29587 8.74120 3.96311 -0.980882 -1.239608 4.248926 5.09623 6.78251 3.14670 -0.811402 0.864052 -1.573688 6.01268 6.66356 5.26927 0.593053 0.338171 0.587859 3.05774 8.40794 5.01173 1.000771 1.276794 -4.295939 ----------------------------------------------------------------------------------- total drift: -0.021261 -0.005332 -0.017376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.4114704016 eV energy without entropy= -88.4230680683 energy(sigma->0) = -88.41533629 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.217 2 1.236 2.978 0.005 4.218 3 1.237 3.003 0.005 4.244 4 1.244 2.888 0.005 4.137 5 0.673 0.962 0.310 1.944 6 0.674 0.962 0.308 1.944 7 0.685 1.025 0.377 2.087 8 0.691 0.894 0.224 1.810 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.157 0.001 0.000 0.157 14 0.156 0.001 0.000 0.156 15 0.115 0.000 0.000 0.115 16 0.161 0.001 0.000 0.161 17 0.157 0.001 0.000 0.158 18 0.110 0.000 0.000 0.110 -------------------------------------------------- tot 9.14 15.69 1.24 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 164.941 User time (sec): 164.009 System time (sec): 0.932 Elapsed time (sec): 165.098 Maximum memory used (kb): 887732. Average memory used (kb): N/A Minor page faults: 170083 Major page faults: 0 Voluntary context switches: 4111