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 02:41:08 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 0.467 0.246 0.475- 6 1.64 5 1.64 2 0.554 0.476 0.362- 6 1.64 8 1.64 3 0.330 0.379 0.663- 5 1.64 7 1.65 4 0.268 0.644 0.624- 18 0.97 7 1.65 5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.322 0.126 0.643- 5 1.49 10 0.213 0.260 0.468- 5 1.49 11 0.670 0.254 0.326- 6 1.49 12 0.683 0.360 0.549- 6 1.49 13 0.116 0.492 0.749- 7 1.49 14 0.335 0.542 0.853- 7 1.49 15 0.392 0.673 0.336- 8 1.49 16 0.626 0.705 0.274- 8 1.49 17 0.563 0.689 0.508- 8 1.50 18 0.352 0.691 0.613- 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) 0.467035330 0.246125960 0.474686320 0.554112790 0.475979220 0.361984130 0.329562360 0.379090470 0.662989920 0.267859450 0.643838440 0.624338710 0.327827260 0.250044600 0.561909910 0.598592050 0.333050150 0.429175280 0.260941860 0.514298020 0.726997310 0.533179320 0.638815870 0.369715790 0.321643560 0.125752770 0.643226050 0.212503270 0.259781010 0.468187790 0.669833160 0.253547940 0.325886930 0.683359510 0.360101690 0.548825770 0.115711420 0.491739400 0.748731070 0.335217080 0.542072960 0.853005910 0.392143190 0.672926670 0.335710240 0.625961070 0.705220450 0.274126770 0.562962530 0.688642340 0.508198840 0.351640870 0.691490020 0.613361220 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) 0.46703533 0.24612596 0.47468632 0.55411279 0.47597922 0.36198413 0.32956236 0.37909047 0.66298992 0.26785945 0.64383844 0.62433871 0.32782726 0.25004460 0.56190991 0.59859205 0.33305015 0.42917528 0.26094186 0.51429802 0.72699731 0.53317932 0.63881587 0.36971579 0.32164356 0.12575277 0.64322605 0.21250327 0.25978101 0.46818779 0.66983316 0.25354794 0.32588693 0.68335951 0.36010169 0.54882577 0.11571142 0.49173940 0.74873107 0.33521708 0.54207296 0.85300591 0.39214319 0.67292667 0.33571024 0.62596107 0.70522045 0.27412677 0.56296253 0.68864234 0.50819884 0.35164087 0.69149002 0.61336122 position of ions in cartesian coordinates (Angst): 4.67035330 2.46125960 4.74686320 5.54112790 4.75979220 3.61984130 3.29562360 3.79090470 6.62989920 2.67859450 6.43838440 6.24338710 3.27827260 2.50044600 5.61909910 5.98592050 3.33050150 4.29175280 2.60941860 5.14298020 7.26997310 5.33179320 6.38815870 3.69715790 3.21643560 1.25752770 6.43226050 2.12503270 2.59781010 4.68187790 6.69833160 2.53547940 3.25886930 6.83359510 3.60101690 5.48825770 1.15711420 4.91739400 7.48731070 3.35217080 5.42072960 8.53005910 3.92143190 6.72926670 3.35710240 6.25961070 7.05220450 2.74126770 5.62962530 6.88642340 5.08198840 3.51640870 6.91490020 6.13361220 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4063 (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) : 0.3661765E+03 (-0.1429834E+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 = 859.63883519 -Hartree energ DENC = -2654.12946267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86345009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00381390 eigenvalues EBANDS = -271.91729643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.17653026 eV energy without entropy = 366.18034417 energy(sigma->0) = 366.17780157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628481E+03 (-0.3496824E+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 = 859.63883519 -Hartree energ DENC = -2654.12946267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86345009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00308444 eigenvalues EBANDS = -634.77227509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.32844995 eV energy without entropy = 3.32536551 energy(sigma->0) = 3.32742180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9903165E+02 (-0.9868866E+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 = 859.63883519 -Hartree energ DENC = -2654.12946267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86345009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02088638 eigenvalues EBANDS = -733.82172517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70319819 eV energy without entropy = -95.72408457 energy(sigma->0) = -95.71016031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4512623E+01 (-0.4502549E+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 = 859.63883519 -Hartree energ DENC = -2654.12946267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86345009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02787897 eigenvalues EBANDS = -738.34134045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21582088 eV energy without entropy = -100.24369985 energy(sigma->0) = -100.22511387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8994701E-01 (-0.8989954E-01) number of electron 49.9999913 magnetization augmentation part 2.6732422 magnetization Broyden mixing: rms(total) = 0.22222E+01 rms(broyden)= 0.22212E+01 rms(prec ) = 0.27322E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2654.12946267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86345009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02741757 eigenvalues EBANDS = -738.43082605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30576788 eV energy without entropy = -100.33318545 energy(sigma->0) = -100.31490707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8623853E+01 (-0.3113051E+01) number of electron 49.9999927 magnetization augmentation part 2.1092838 magnetization Broyden mixing: rms(total) = 0.11665E+01 rms(broyden)= 0.11661E+01 rms(prec ) = 0.12990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2757.09259005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63003286 PAW double counting = 3105.08864704 -3043.50354599 entropy T*S EENTRO = 0.01978268 eigenvalues EBANDS = -632.09822759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68191466 eV energy without entropy = -91.70169734 energy(sigma->0) = -91.68850889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8052046E+00 (-0.1827345E+00) number of electron 49.9999928 magnetization augmentation part 2.0230567 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.58956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 1.1397 1.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2783.11790299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71143674 PAW double counting = 4725.30901559 -4663.83349189 entropy T*S EENTRO = 0.01796196 eigenvalues EBANDS = -607.23771588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87671009 eV energy without entropy = -90.89467205 energy(sigma->0) = -90.88269741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3781694E+00 (-0.5556939E-01) number of electron 49.9999928 magnetization augmentation part 2.0461576 magnetization Broyden mixing: rms(total) = 0.16722E+00 rms(broyden)= 0.16721E+00 rms(prec ) = 0.22699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2067 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2798.06418597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95270326 PAW double counting = 5442.92540552 -5381.45234972 entropy T*S EENTRO = 0.01717410 eigenvalues EBANDS = -593.15127424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49854066 eV energy without entropy = -90.51571476 energy(sigma->0) = -90.50426536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8350558E-01 (-0.1356582E-01) number of electron 49.9999928 magnetization augmentation part 2.0492780 magnetization Broyden mixing: rms(total) = 0.42489E-01 rms(broyden)= 0.42466E-01 rms(prec ) = 0.84003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 2.3764 1.1073 1.1073 1.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2814.00420987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98254800 PAW double counting = 5751.48159369 -5690.06487612 entropy T*S EENTRO = 0.01678931 eigenvalues EBANDS = -578.10086646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41503508 eV energy without entropy = -90.43182439 energy(sigma->0) = -90.42063151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4995950E-02 (-0.4536864E-02) number of electron 49.9999928 magnetization augmentation part 2.0383864 magnetization Broyden mixing: rms(total) = 0.31477E-01 rms(broyden)= 0.31464E-01 rms(prec ) = 0.53273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5482 2.2939 2.2939 0.9138 1.1196 1.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2822.68971758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34873040 PAW double counting = 5786.78155297 -5725.37906608 entropy T*S EENTRO = 0.01646546 eigenvalues EBANDS = -569.76199067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41003913 eV energy without entropy = -90.42650458 energy(sigma->0) = -90.41552761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3946891E-02 (-0.6629600E-03) number of electron 49.9999928 magnetization augmentation part 2.0407180 magnetization Broyden mixing: rms(total) = 0.13595E-01 rms(broyden)= 0.13593E-01 rms(prec ) = 0.31681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 2.6801 1.9378 1.0259 1.1896 1.2387 1.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2823.65082240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29801319 PAW double counting = 5734.05495402 -5672.61972107 entropy T*S EENTRO = 0.01630773 eigenvalues EBANDS = -568.78670388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41398602 eV energy without entropy = -90.43029375 energy(sigma->0) = -90.41942193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3606923E-02 (-0.6920328E-03) number of electron 49.9999928 magnetization augmentation part 2.0452296 magnetization Broyden mixing: rms(total) = 0.12957E-01 rms(broyden)= 0.12946E-01 rms(prec ) = 0.22838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 2.6571 2.5601 0.9510 1.1231 1.1231 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2826.01085712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36723648 PAW double counting = 5732.36410315 -5670.91577797 entropy T*S EENTRO = 0.01611764 eigenvalues EBANDS = -566.51240150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41759294 eV energy without entropy = -90.43371058 energy(sigma->0) = -90.42296549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2576173E-02 (-0.1514789E-03) number of electron 49.9999928 magnetization augmentation part 2.0438098 magnetization Broyden mixing: rms(total) = 0.74069E-02 rms(broyden)= 0.74057E-02 rms(prec ) = 0.14404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 3.3439 2.5402 2.0402 0.9284 1.0897 1.0897 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2826.89082745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35678216 PAW double counting = 5714.70367326 -5653.25376774 entropy T*S EENTRO = 0.01611914 eigenvalues EBANDS = -565.62613486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42016911 eV energy without entropy = -90.43628825 energy(sigma->0) = -90.42554216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2970199E-02 (-0.1355364E-03) number of electron 49.9999928 magnetization augmentation part 2.0424551 magnetization Broyden mixing: rms(total) = 0.59048E-02 rms(broyden)= 0.59014E-02 rms(prec ) = 0.92437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 4.3937 2.4829 2.3603 1.1430 1.1430 1.0668 0.8970 0.9830 0.9830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.29797991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39044631 PAW double counting = 5724.06131975 -5662.61201220 entropy T*S EENTRO = 0.01604443 eigenvalues EBANDS = -564.25494408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42313931 eV energy without entropy = -90.43918374 energy(sigma->0) = -90.42848746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1973092E-02 (-0.3727161E-04) number of electron 49.9999928 magnetization augmentation part 2.0413694 magnetization Broyden mixing: rms(total) = 0.47072E-02 rms(broyden)= 0.47060E-02 rms(prec ) = 0.68511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 5.1002 2.6441 2.3773 1.0756 1.0756 1.4077 1.0701 1.0701 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.82705023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40512206 PAW double counting = 5728.95277470 -5667.50645398 entropy T*S EENTRO = 0.01598605 eigenvalues EBANDS = -563.73947739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42511241 eV energy without entropy = -90.44109846 energy(sigma->0) = -90.43044109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1366688E-02 (-0.8079180E-04) number of electron 49.9999928 magnetization augmentation part 2.0433587 magnetization Broyden mixing: rms(total) = 0.35142E-02 rms(broyden)= 0.35095E-02 rms(prec ) = 0.48950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 5.9855 3.0319 2.5957 1.8216 1.0215 1.0215 1.1415 1.1415 1.0923 0.9504 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.75585827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39065406 PAW double counting = 5723.35221750 -5661.90129665 entropy T*S EENTRO = 0.01596823 eigenvalues EBANDS = -563.80215035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42647909 eV energy without entropy = -90.44244733 energy(sigma->0) = -90.43180184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.7700840E-03 (-0.1451080E-04) number of electron 49.9999928 magnetization augmentation part 2.0433759 magnetization Broyden mixing: rms(total) = 0.24346E-02 rms(broyden)= 0.24342E-02 rms(prec ) = 0.30803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 6.4917 3.0657 2.4531 2.1711 1.0248 1.0248 1.1371 1.1371 1.0064 1.0064 0.8726 1.0142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.81020388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38946855 PAW double counting = 5724.98578064 -5663.53509952 entropy T*S EENTRO = 0.01598419 eigenvalues EBANDS = -563.74716554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42724918 eV energy without entropy = -90.44323337 energy(sigma->0) = -90.43257724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2183738E-03 (-0.6822253E-05) number of electron 49.9999928 magnetization augmentation part 2.0432056 magnetization Broyden mixing: rms(total) = 0.11686E-02 rms(broyden)= 0.11678E-02 rms(prec ) = 0.15494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 6.8490 3.4233 2.5180 2.5180 1.6824 1.0437 1.0437 1.1569 1.1569 1.0353 1.0353 0.8828 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.76604051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38661210 PAW double counting = 5724.97362688 -5663.52262014 entropy T*S EENTRO = 0.01597708 eigenvalues EBANDS = -563.78900935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42746755 eV energy without entropy = -90.44344463 energy(sigma->0) = -90.43279325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1964976E-03 (-0.5170241E-05) number of electron 49.9999928 magnetization augmentation part 2.0426814 magnetization Broyden mixing: rms(total) = 0.67728E-03 rms(broyden)= 0.67630E-03 rms(prec ) = 0.87190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9328 7.2651 4.0602 2.6547 2.2600 1.7057 1.0244 1.0244 1.1077 1.1077 1.0907 1.0907 0.9759 0.8459 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.79910227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38900675 PAW double counting = 5727.33152788 -5665.88125969 entropy T*S EENTRO = 0.01596695 eigenvalues EBANDS = -563.75779005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42766405 eV energy without entropy = -90.44363099 energy(sigma->0) = -90.43298636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1861050E-04 (-0.4055882E-06) number of electron 49.9999928 magnetization augmentation part 2.0426772 magnetization Broyden mixing: rms(total) = 0.67593E-03 rms(broyden)= 0.67583E-03 rms(prec ) = 0.83303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9252 7.4397 4.0872 2.6053 2.1043 2.1043 1.0725 1.0725 1.1824 1.1824 1.1815 1.1815 0.9921 0.9023 0.9023 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.79775088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38893482 PAW double counting = 5727.21475794 -5665.76453153 entropy T*S EENTRO = 0.01597235 eigenvalues EBANDS = -563.75905175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42768266 eV energy without entropy = -90.44365501 energy(sigma->0) = -90.43300678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3902708E-04 (-0.6831034E-06) number of electron 49.9999928 magnetization augmentation part 2.0427257 magnetization Broyden mixing: rms(total) = 0.50499E-03 rms(broyden)= 0.50488E-03 rms(prec ) = 0.64280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9652 7.6580 4.5668 2.7420 2.7420 2.1557 1.4975 1.0331 1.0331 1.1064 1.1064 1.1129 1.1129 0.9219 0.9219 0.8923 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.79269371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38898897 PAW double counting = 5726.27187544 -5664.82172962 entropy T*S EENTRO = 0.01597779 eigenvalues EBANDS = -563.76412694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42772169 eV energy without entropy = -90.44369948 energy(sigma->0) = -90.43304762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1369895E-04 (-0.4088482E-06) number of electron 49.9999928 magnetization augmentation part 2.0427846 magnetization Broyden mixing: rms(total) = 0.24541E-03 rms(broyden)= 0.24528E-03 rms(prec ) = 0.30753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9261 7.7168 4.6709 2.7494 2.7494 2.1076 1.7097 1.0788 1.0788 1.0686 1.0686 1.1187 1.1187 0.9770 0.9770 0.8907 0.8907 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.78082403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38835344 PAW double counting = 5725.76844598 -5664.31816419 entropy T*S EENTRO = 0.01597305 eigenvalues EBANDS = -563.77550603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42773539 eV energy without entropy = -90.44370844 energy(sigma->0) = -90.43305974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1878376E-05 (-0.3208465E-06) number of electron 49.9999928 magnetization augmentation part 2.0427846 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.63883519 -Hartree energ DENC = -2828.77677354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38805455 PAW double counting = 5725.81360657 -5664.36323593 entropy T*S EENTRO = 0.01596928 eigenvalues EBANDS = -563.77934458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42773726 eV energy without entropy = -90.44370654 energy(sigma->0) = -90.43306036 -------------------------------------------------------------------------------------------------------- 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 -79.6671 2 -79.7303 3 -79.6784 4 -79.6132 5 -93.1166 6 -93.1152 7 -92.9840 8 -92.8634 9 -39.6578 10 -39.6502 11 -39.6583 12 -39.6336 13 -39.6265 14 -39.5998 15 -39.7623 16 -39.7923 17 -39.9008 18 -43.9226 E-fermi : -5.7974 XC(G=0): -2.6545 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2070 2.00000 2 -24.0086 2.00000 3 -23.6825 2.00000 4 -23.3450 2.00000 5 -14.0994 2.00000 6 -13.4467 2.00000 7 -12.6287 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0.187E+02 0.120E+02 0.255E+02 -.189E-02 0.113E-02 0.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67035 2.46126 4.74686 -0.049292 -0.013673 0.003915 5.54113 4.75979 3.61984 0.009296 -0.036122 -0.021351 3.29562 3.79090 6.62990 -0.016272 0.038354 0.039046 2.67859 6.43838 6.24339 -0.071972 -0.069608 0.043515 3.27827 2.50045 5.61910 0.032774 -0.009670 -0.021040 5.98592 3.33050 4.29175 0.002076 0.024410 -0.009994 2.60942 5.14298 7.26997 0.004943 0.066289 -0.026711 5.33179 6.38816 3.69716 -0.008281 0.022065 -0.011886 3.21644 1.25753 6.43226 0.005006 -0.014186 -0.003547 2.12503 2.59781 4.68188 -0.005539 0.002231 -0.006791 6.69833 2.53548 3.25887 -0.004108 0.013165 0.020646 6.83360 3.60102 5.48826 0.012499 -0.000704 -0.010075 1.15711 4.91739 7.48731 0.008155 -0.011157 0.000523 3.35217 5.42073 8.53006 -0.006873 0.003623 0.009335 3.92143 6.72927 3.35710 0.018749 -0.014460 -0.010356 6.25961 7.05220 2.74127 0.027960 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2.945 0.010 4.201 5 0.671 0.958 0.308 1.936 6 0.671 0.957 0.308 1.936 7 0.674 0.960 0.300 1.933 8 0.686 0.978 0.206 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.268 User time (sec): 161.356 System time (sec): 0.912 Elapsed time (sec): 162.953 Maximum memory used (kb): 893680. Average memory used (kb): N/A Minor page faults: 151482 Major page faults: 0 Voluntary context switches: 5330