vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:55:56 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 0.460 0.262 0.493- 6 1.63 5 1.64 2 0.530 0.493 0.373- 6 1.63 8 1.65 3 0.308 0.349 0.700- 5 1.64 7 1.65 4 0.324 0.610 0.620- 18 0.97 7 1.66 5 0.325 0.236 0.582- 9 1.49 10 1.50 3 1.64 1 1.64 6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63 7 0.262 0.505 0.732- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.559 0.655 0.364- 17 1.49 15 1.49 16 1.49 2 1.65 9 0.339 0.104 0.649- 5 1.49 10 0.206 0.240 0.492- 5 1.50 11 0.640 0.271 0.319- 6 1.48 12 0.683 0.375 0.539- 6 1.49 13 0.113 0.515 0.729- 7 1.49 14 0.319 0.537 0.865- 7 1.48 15 0.432 0.726 0.326- 8 1.49 16 0.661 0.681 0.258- 8 1.49 17 0.608 0.708 0.494- 8 1.49 18 0.259 0.656 0.565- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.460114030 0.262274910 0.493438530 0.529975360 0.492691680 0.372718030 0.307608360 0.348933420 0.700026000 0.323781410 0.609737840 0.619745920 0.324879300 0.236409210 0.582469910 0.583352830 0.350059890 0.431594470 0.261870190 0.504606370 0.731734430 0.558556410 0.655426220 0.363598080 0.338529290 0.103755150 0.648561310 0.205758290 0.239616010 0.492186720 0.639574170 0.271246690 0.319334100 0.683183080 0.375327470 0.538980350 0.112890790 0.515208270 0.729045270 0.318914550 0.536582350 0.865059990 0.432302480 0.725655980 0.325575650 0.661357480 0.681000340 0.258207600 0.608396670 0.707964750 0.493976820 0.259041500 0.656021510 0.564804630 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) 0.46011403 0.26227491 0.49343853 0.52997536 0.49269168 0.37271803 0.30760836 0.34893342 0.70002600 0.32378141 0.60973784 0.61974592 0.32487930 0.23640921 0.58246991 0.58335283 0.35005989 0.43159447 0.26187019 0.50460637 0.73173443 0.55855641 0.65542622 0.36359808 0.33852929 0.10375515 0.64856131 0.20575829 0.23961601 0.49218672 0.63957417 0.27124669 0.31933410 0.68318308 0.37532747 0.53898035 0.11289079 0.51520827 0.72904527 0.31891455 0.53658235 0.86505999 0.43230248 0.72565598 0.32557565 0.66135748 0.68100034 0.25820760 0.60839667 0.70796475 0.49397682 0.25904150 0.65602151 0.56480463 position of ions in cartesian coordinates (Angst): 4.60114030 2.62274910 4.93438530 5.29975360 4.92691680 3.72718030 3.07608360 3.48933420 7.00026000 3.23781410 6.09737840 6.19745920 3.24879300 2.36409210 5.82469910 5.83352830 3.50059890 4.31594470 2.61870190 5.04606370 7.31734430 5.58556410 6.55426220 3.63598080 3.38529290 1.03755150 6.48561310 2.05758290 2.39616010 4.92186720 6.39574170 2.71246690 3.19334100 6.83183080 3.75327470 5.38980350 1.12890790 5.15208270 7.29045270 3.18914550 5.36582350 8.65059990 4.32302480 7.25655980 3.25575650 6.61357480 6.81000340 2.58207600 6.08396670 7.07964750 4.93976820 2.59041500 6.56021510 5.64804630 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4066 (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 : 632 total energy-change (2. order) : 0.3643870E+03 (-0.1432469E+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 = 878.58332168 -Hartree energ DENC = -2672.93839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82375921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00082340 eigenvalues EBANDS = -273.80567298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.38700972 eV energy without entropy = 364.38783312 energy(sigma->0) = 364.38728419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3642154E+03 (-0.3541333E+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 = 878.58332168 -Hartree energ DENC = -2672.93839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82375921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00384175 eigenvalues EBANDS = -638.02569292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.17165494 eV energy without entropy = 0.16781318 energy(sigma->0) = 0.17037435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9629639E+02 (-0.9598502E+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 = 878.58332168 -Hartree energ DENC = -2672.93839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82375921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02403295 eigenvalues EBANDS = -734.34226925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.12473020 eV energy without entropy = -96.14876315 energy(sigma->0) = -96.13274118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4141774E+01 (-0.4130486E+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 = 878.58332168 -Hartree energ DENC = -2672.93839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82375921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02830658 eigenvalues EBANDS = -738.48831670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26650401 eV energy without entropy = -100.29481060 energy(sigma->0) = -100.27593954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8149787E-01 (-0.8146239E-01) number of electron 50.0000138 magnetization augmentation part 2.6722157 magnetization Broyden mixing: rms(total) = 0.22235E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2672.93839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82375921 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02792472 eigenvalues EBANDS = -738.56943271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34800188 eV energy without entropy = -100.37592660 energy(sigma->0) = -100.35731012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8625565E+01 (-0.3099099E+01) number of electron 50.0000114 magnetization augmentation part 2.1102871 magnetization Broyden mixing: rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2776.39374029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57604766 PAW double counting = 3106.49197453 -3044.90538684 entropy T*S EENTRO = 0.02780192 eigenvalues EBANDS = -631.73760670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72243686 eV energy without entropy = -91.75023878 energy(sigma->0) = -91.73170416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8436447E+00 (-0.1802047E+00) number of electron 50.0000112 magnetization augmentation part 2.0237387 magnetization Broyden mixing: rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00 rms(prec ) = 0.59269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 1.1332 1.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2803.12793663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68218977 PAW double counting = 4734.60564485 -4673.13016331 entropy T*S EENTRO = 0.02754929 eigenvalues EBANDS = -606.15454895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87879211 eV energy without entropy = -90.90634140 energy(sigma->0) = -90.88797521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3967800E+00 (-0.5585916E-01) number of electron 50.0000113 magnetization augmentation part 2.0459972 magnetization Broyden mixing: rms(total) = 0.16921E+00 rms(broyden)= 0.16919E+00 rms(prec ) = 0.23449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 2.1829 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2818.65927127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93540711 PAW double counting = 5450.55988584 -5389.08948169 entropy T*S EENTRO = 0.02504447 eigenvalues EBANDS = -591.47206939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48201207 eV energy without entropy = -90.50705654 energy(sigma->0) = -90.49036023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9722624E-01 (-0.1298135E-01) number of electron 50.0000113 magnetization augmentation part 2.0494757 magnetization Broyden mixing: rms(total) = 0.44302E-01 rms(broyden)= 0.44280E-01 rms(prec ) = 0.91609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.3757 1.1093 1.1093 1.4112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2834.88086921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96141694 PAW double counting = 5748.64392722 -5687.22835096 entropy T*S EENTRO = 0.02262792 eigenvalues EBANDS = -576.12201061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38478583 eV energy without entropy = -90.40741374 energy(sigma->0) = -90.39232847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8152727E-02 (-0.5186154E-02) number of electron 50.0000113 magnetization augmentation part 2.0395135 magnetization Broyden mixing: rms(total) = 0.35116E-01 rms(broyden)= 0.35100E-01 rms(prec ) = 0.62037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.0969 2.0969 0.9422 1.1421 1.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2843.19679480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31572993 PAW double counting = 5786.07286527 -5724.67127100 entropy T*S EENTRO = 0.02067529 eigenvalues EBANDS = -568.13631065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37663310 eV energy without entropy = -90.39730839 energy(sigma->0) = -90.38352486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3944112E-02 (-0.1208078E-02) number of electron 50.0000113 magnetization augmentation part 2.0448109 magnetization Broyden mixing: rms(total) = 0.13118E-01 rms(broyden)= 0.13108E-01 rms(prec ) = 0.36563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.6194 2.1463 1.0480 1.0480 1.1204 1.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2844.29671473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25340709 PAW double counting = 5728.94007245 -5667.50123404 entropy T*S EENTRO = 0.02081329 eigenvalues EBANDS = -567.01539414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38057721 eV energy without entropy = -90.40139050 energy(sigma->0) = -90.38751497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2167898E-02 (-0.5630869E-03) number of electron 50.0000113 magnetization augmentation part 2.0444151 magnetization Broyden mixing: rms(total) = 0.13129E-01 rms(broyden)= 0.13126E-01 rms(prec ) = 0.25613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 2.6930 2.6930 0.9331 1.1675 1.1675 1.0640 1.0640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2847.77645053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37232916 PAW double counting = 5737.29208065 -5675.84866997 entropy T*S EENTRO = 0.01986842 eigenvalues EBANDS = -563.66037571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38274511 eV energy without entropy = -90.40261353 energy(sigma->0) = -90.38936791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.3753073E-02 (-0.3569237E-03) number of electron 50.0000113 magnetization augmentation part 2.0427747 magnetization Broyden mixing: rms(total) = 0.83860E-02 rms(broyden)= 0.83798E-02 rms(prec ) = 0.15817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 3.1095 2.4611 1.7824 0.9369 1.1231 1.1231 1.0295 1.0295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2849.19298982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37790758 PAW double counting = 5723.44143086 -5661.99099787 entropy T*S EENTRO = 0.01855871 eigenvalues EBANDS = -562.25888052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38649818 eV energy without entropy = -90.40505689 energy(sigma->0) = -90.39268442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3497417E-02 (-0.1318561E-03) number of electron 50.0000113 magnetization augmentation part 2.0424320 magnetization Broyden mixing: rms(total) = 0.68404E-02 rms(broyden)= 0.68386E-02 rms(prec ) = 0.10800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6827 4.1783 2.4502 2.3063 1.1688 1.1688 0.9979 0.9175 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.26244593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40303928 PAW double counting = 5730.12226300 -5668.66769778 entropy T*S EENTRO = 0.01795284 eigenvalues EBANDS = -561.22157989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38999560 eV energy without entropy = -90.40794844 energy(sigma->0) = -90.39597988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1830704E-02 (-0.3091607E-04) number of electron 50.0000113 magnetization augmentation part 2.0425374 magnetization Broyden mixing: rms(total) = 0.35323E-02 rms(broyden)= 0.35317E-02 rms(prec ) = 0.63503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 5.4474 2.7532 2.3259 1.3280 1.2021 1.2021 0.9320 1.0739 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.70210695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40721143 PAW double counting = 5727.19087809 -5665.73687791 entropy T*S EENTRO = 0.01782304 eigenvalues EBANDS = -560.78722688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39182630 eV energy without entropy = -90.40964934 energy(sigma->0) = -90.39776731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2278081E-02 (-0.6180788E-04) number of electron 50.0000113 magnetization augmentation part 2.0430885 magnetization Broyden mixing: rms(total) = 0.29098E-02 rms(broyden)= 0.29069E-02 rms(prec ) = 0.42833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8020 5.8598 2.7778 2.3788 1.0708 1.0708 1.4312 1.1875 1.1875 1.0641 0.9313 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.72583506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39551414 PAW double counting = 5726.76010721 -5665.30618039 entropy T*S EENTRO = 0.01789253 eigenvalues EBANDS = -560.75407569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39410438 eV energy without entropy = -90.41199691 energy(sigma->0) = -90.40006856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5013213E-03 (-0.5705292E-05) number of electron 50.0000113 magnetization augmentation part 2.0430670 magnetization Broyden mixing: rms(total) = 0.19424E-02 rms(broyden)= 0.19422E-02 rms(prec ) = 0.29130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8262 6.1758 2.8644 2.4895 1.1169 1.1169 1.3514 1.3514 1.3091 1.3091 0.9692 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.75074749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39546123 PAW double counting = 5727.24779992 -5665.79397376 entropy T*S EENTRO = 0.01774072 eigenvalues EBANDS = -560.72935919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39460570 eV energy without entropy = -90.41234643 energy(sigma->0) = -90.40051928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.6880931E-03 (-0.2874223E-04) number of electron 50.0000113 magnetization augmentation part 2.0427237 magnetization Broyden mixing: rms(total) = 0.19905E-02 rms(broyden)= 0.19881E-02 rms(prec ) = 0.26239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8797 6.7916 3.4646 2.5270 2.1996 1.1373 1.1373 1.1378 1.1378 1.0352 1.0352 0.9372 0.9476 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.75669645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39399342 PAW double counting = 5728.38635183 -5666.93272715 entropy T*S EENTRO = 0.01750529 eigenvalues EBANDS = -560.72219361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39529380 eV energy without entropy = -90.41279909 energy(sigma->0) = -90.40112889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1045972E-03 (-0.3755087E-05) number of electron 50.0000113 magnetization augmentation part 2.0428260 magnetization Broyden mixing: rms(total) = 0.99513E-03 rms(broyden)= 0.99496E-03 rms(prec ) = 0.13309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 7.2709 3.8630 2.5940 2.2734 1.1115 1.1115 1.3576 1.0096 1.0096 1.1396 1.1396 0.9516 0.9160 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.72791601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39186880 PAW double counting = 5727.87364252 -5666.41998349 entropy T*S EENTRO = 0.01758508 eigenvalues EBANDS = -560.74906817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39539839 eV energy without entropy = -90.41298347 energy(sigma->0) = -90.40126009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.8974277E-04 (-0.3109521E-05) number of electron 50.0000113 magnetization augmentation part 2.0428988 magnetization Broyden mixing: rms(total) = 0.29071E-03 rms(broyden)= 0.28900E-03 rms(prec ) = 0.46868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9305 7.4785 4.3221 2.5886 2.4446 1.8107 1.1218 1.1218 0.9813 0.9813 1.1616 1.1616 1.0503 0.9237 0.9049 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.71872523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39148761 PAW double counting = 5727.96474519 -5666.51100804 entropy T*S EENTRO = 0.01761004 eigenvalues EBANDS = -560.75807057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39548814 eV energy without entropy = -90.41309818 energy(sigma->0) = -90.40135815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.6526944E-04 (-0.7682831E-06) number of electron 50.0000113 magnetization augmentation part 2.0428918 magnetization Broyden mixing: rms(total) = 0.37026E-03 rms(broyden)= 0.37016E-03 rms(prec ) = 0.48805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9671 7.8299 4.6850 2.8859 2.5173 2.0841 1.0717 1.0717 1.0221 1.0221 1.3411 1.1660 1.1660 0.9444 0.9444 0.8613 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.71426738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39155077 PAW double counting = 5727.69961098 -5666.24594330 entropy T*S EENTRO = 0.01760470 eigenvalues EBANDS = -560.76258206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39555341 eV energy without entropy = -90.41315810 energy(sigma->0) = -90.40142164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2238103E-04 (-0.3983733E-06) number of electron 50.0000113 magnetization augmentation part 2.0429083 magnetization Broyden mixing: rms(total) = 0.39290E-03 rms(broyden)= 0.39286E-03 rms(prec ) = 0.50647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9504 7.8947 4.8566 2.8627 2.3888 2.2794 1.1398 1.1398 1.4942 1.0282 1.0282 1.1782 1.1782 1.0701 0.9443 0.8910 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.70820306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39141674 PAW double counting = 5727.59167933 -5666.13799720 entropy T*S EENTRO = 0.01758667 eigenvalues EBANDS = -560.76853114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39557579 eV energy without entropy = -90.41316246 energy(sigma->0) = -90.40143801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.6761540E-05 (-0.3658857E-06) number of electron 50.0000113 magnetization augmentation part 2.0429083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.58332168 -Hartree energ DENC = -2850.70706338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39143640 PAW double counting = 5727.67400516 -5666.22030012 entropy T*S EENTRO = 0.01754714 eigenvalues EBANDS = -560.76968062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39558255 eV energy without entropy = -90.41312969 energy(sigma->0) = -90.40143160 -------------------------------------------------------------------------------------------------------- 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 -79.6136 2 -79.5573 3 -79.6160 4 -79.7532 5 -93.0439 6 -92.9916 7 -93.0490 8 -92.6647 9 -39.5565 10 -39.5447 11 -39.5499 12 -39.5826 13 -39.6830 14 -39.6188 15 -39.6716 16 -39.5542 17 -39.5654 18 -44.1426 E-fermi : -5.7142 XC(G=0): -2.6624 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2889 2.00000 2 -23.9677 2.00000 3 -23.6198 2.00000 4 -23.2763 2.00000 5 -14.0399 2.00000 6 -13.3100 2.00000 7 -12.5078 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-.252E+02 0.151E+02 -.244E+01 -.301E-02 0.305E-02 0.326E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60114 2.62275 4.93439 -0.142139 -0.054882 0.037881 5.29975 4.92692 3.72718 -0.046417 0.291180 -0.106275 3.07608 3.48933 7.00026 -0.074912 0.416257 0.134451 3.23781 6.09738 6.19746 0.093673 -0.012915 0.075498 3.24879 2.36409 5.82470 0.017735 -0.169013 -0.166703 5.83353 3.50060 4.31594 -0.017995 -0.127980 0.032316 2.61870 5.04606 7.31734 0.005100 -0.295605 0.107950 5.58556 6.55426 3.63598 -0.005698 -0.061115 0.019677 3.38529 1.03755 6.48561 0.005221 0.047012 -0.011691 2.05758 2.39616 4.92187 0.075518 0.017690 0.004283 6.39574 2.71247 3.19334 0.075767 -0.048699 -0.037026 6.83183 3.75327 5.38980 0.070811 0.003502 0.040795 1.12891 5.15208 7.29045 0.005788 -0.025985 0.018253 3.18915 5.36582 8.65060 -0.001933 0.020666 -0.034524 4.32302 7.25656 3.25576 0.009114 -0.076660 0.029547 6.61357 6.81000 2.58208 -0.015868 0.006352 -0.004115 6.08397 7.07965 4.93977 0.006352 -0.002962 -0.000163 2.59042 6.56022 5.64805 -0.060117 0.073158 -0.140153 ----------------------------------------------------------------------------------- total drift: 0.001382 0.007678 0.004001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3955825488 eV energy without entropy= -90.4131296904 energy(sigma->0) = -90.40143160 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.984 0.004 4.221 2 1.234 2.974 0.005 4.213 3 1.237 2.971 0.005 4.213 4 1.245 2.947 0.011 4.203 5 0.670 0.957 0.311 1.938 6 0.670 0.964 0.316 1.951 7 0.674 0.958 0.295 1.927 8 0.686 0.974 0.200 1.860 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.507 User time (sec): 160.615 System time (sec): 0.892 Elapsed time (sec): 161.691 Maximum memory used (kb): 894772. Average memory used (kb): N/A Minor page faults: 168517 Major page faults: 0 Voluntary context switches: 4559