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 2024.01.31 20:30:35 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 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 = 1.41 0.75 0.77 0.32 0.73 NPAR = 3 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Sn_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE N 08Apr2002 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 C 08Apr2002 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 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 PAW_PBE Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.545 0.537 0.513- 4 2.07 3 2.07 7 2.22 2 2.41 2 0.554 0.670 0.423- 6 1.44 5 1.46 1 2.41 3 0.412 0.501 0.523- 11 1.46 10 1.46 1 2.07 4 0.594 0.421 0.455- 12 1.45 13 1.45 1 2.07 5 0.620 0.737 0.446- 14 1.08 15 1.11 16 1.11 2 1.46 6 0.557 0.657 0.327- 18 1.09 19 1.10 17 1.11 2 1.44 7 0.609 0.568 0.643- 28 1.10 8 1.52 9 1.53 1 2.22 8 0.707 0.593 0.635- 23 1.10 22 1.10 24 1.10 7 1.52 9 0.594 0.492 0.709- 27 1.10 26 1.10 25 1.11 7 1.53 10 0.388 0.411 0.550- 29 1.10 31 1.11 30 1.11 3 1.46 11 0.349 0.567 0.557- 33 1.10 32 1.11 34 1.11 3 1.46 12 0.687 0.396 0.464- 35 1.10 36 1.11 37 1.11 4 1.45 13 0.554 0.389 0.373- 39 1.10 40 1.11 38 1.11 4 1.45 14 0.618 0.750 0.517- 5 1.08 15 0.689 0.716 0.426- 5 1.11 16 0.607 0.800 0.409- 5 1.11 17 0.545 0.719 0.289- 6 1.11 18 0.505 0.610 0.310- 6 1.09 19 0.622 0.631 0.304- 6 1.10 20 0.367 0.717 0.388- 41 0.97 21 0.475 0.714 0.425- 22 0.749 0.537 0.613- 8 1.10 23 0.718 0.648 0.588- 8 1.10 24 0.733 0.615 0.701- 8 1.10 25 0.620 0.511 0.775- 9 1.11 26 0.628 0.431 0.689- 9 1.10 27 0.523 0.476 0.718- 9 1.10 28 0.571 0.626 0.663- 7 1.10 29 0.438 0.363 0.527- 10 1.10 30 0.383 0.404 0.624- 10 1.11 31 0.323 0.392 0.522- 10 1.11 32 0.281 0.552 0.532- 11 1.11 33 0.367 0.634 0.535- 11 1.10 34 0.344 0.567 0.631- 11 1.11 35 0.714 0.418 0.528- 12 1.10 36 0.692 0.322 0.462- 12 1.11 37 0.730 0.422 0.410- 12 1.11 38 0.588 0.413 0.312- 13 1.11 39 0.484 0.409 0.369- 13 1.10 40 0.557 0.315 0.371- 13 1.11 41 0.400 0.751 0.432- 20 0.97 LATTYP: Found a simple cubic cell. ALAT = 15.0000000000 Lattice vectors: A1 = ( 15.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 15.0000000000) 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 : 3375.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.544941210 0.536767350 0.512736360 0.554126070 0.669570290 0.422778830 0.411823480 0.501254140 0.522700370 0.593816950 0.421460960 0.455091190 0.620361620 0.736953870 0.445777460 0.557234290 0.656987150 0.327408780 0.609257830 0.567719520 0.642675910 0.707307680 0.593240720 0.634807300 0.593672320 0.492170650 0.709216190 0.388339450 0.410978830 0.550448730 0.349011250 0.566884620 0.557158110 0.686747020 0.395580110 0.464003050 0.554115620 0.388693690 0.373010830 0.617502590 0.749596860 0.516765300 0.688524700 0.716399530 0.426037670 0.607337730 0.799841490 0.408533940 0.545478440 0.719431950 0.289103380 0.504555920 0.609740850 0.309536770 0.621629620 0.630521480 0.303545600 0.366834160 0.716621690 0.387690550 0.474773410 0.713842910 0.424505370 0.749055860 0.536908580 0.613432310 0.718493530 0.648309300 0.587881520 0.732504330 0.614881920 0.700541010 0.619714310 0.511477250 0.775473020 0.628434420 0.430736170 0.689446200 0.522664930 0.476198240 0.717542920 0.570506940 0.626437510 0.663491480 0.437785740 0.362670960 0.526618320 0.382636240 0.403535740 0.624082500 0.322566240 0.392352680 0.522311010 0.281280400 0.552401880 0.531661490 0.366949990 0.634362460 0.534964260 0.344369650 0.566559590 0.631127630 0.714144070 0.418081940 0.528044810 0.692343160 0.321912170 0.462307780 0.730072710 0.421551820 0.410048780 0.588471840 0.412841050 0.312136740 0.483737690 0.408609130 0.368895800 0.556592780 0.314890750 0.371298740 0.399556600 0.750591800 0.432138060 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.066666667 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72 number of dos NEDOS = 301 number of ions NIONS = 41 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 512000 max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973 dimension x,y,z NGX = 80 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160 support grid NGXF= 160 NGYF= 160 NGZF= 160 ions per type = 1 3 9 27 1 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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. 24.46 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; 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 -0.00050 ROPT = -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= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00 Ionic Valenz ZVAL = 14.00 5.00 4.00 1.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.75 0.77 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 98.0000 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 = 0.35E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 82.32 555.50 Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193 Thomas-Fermi vector in A = 1.512574 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 23 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 : 3375.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.54494121 0.53676735 0.51273636 0.55412607 0.66957029 0.42277883 0.41182348 0.50125414 0.52270037 0.59381695 0.42146096 0.45509119 0.62036162 0.73695387 0.44577746 0.55723429 0.65698715 0.32740878 0.60925783 0.56771952 0.64267591 0.70730768 0.59324072 0.63480730 0.59367232 0.49217065 0.70921619 0.38833945 0.41097883 0.55044873 0.34901125 0.56688462 0.55715811 0.68674702 0.39558011 0.46400305 0.55411562 0.38869369 0.37301083 0.61750259 0.74959686 0.51676530 0.68852470 0.71639953 0.42603767 0.60733773 0.79984149 0.40853394 0.54547844 0.71943195 0.28910338 0.50455592 0.60974085 0.30953677 0.62162962 0.63052148 0.30354560 0.36683416 0.71662169 0.38769055 0.47477341 0.71384291 0.42450537 0.74905586 0.53690858 0.61343231 0.71849353 0.64830930 0.58788152 0.73250433 0.61488192 0.70054101 0.61971431 0.51147725 0.77547302 0.62843442 0.43073617 0.68944620 0.52266493 0.47619824 0.71754292 0.57050694 0.62643751 0.66349148 0.43778574 0.36267096 0.52661832 0.38263624 0.40353574 0.62408250 0.32256624 0.39235268 0.52231101 0.28128040 0.55240188 0.53166149 0.36694999 0.63436246 0.53496426 0.34436965 0.56655959 0.63112763 0.71414407 0.41808194 0.52804481 0.69234316 0.32191217 0.46230778 0.73007271 0.42155182 0.41004878 0.58847184 0.41284105 0.31213674 0.48373769 0.40860913 0.36889580 0.55659278 0.31489075 0.37129874 0.39955660 0.75059180 0.43213806 position of ions in cartesian coordinates (Angst): 8.17411815 8.05151025 7.69104540 8.31189105 10.04355435 6.34168245 6.17735220 7.51881210 7.84050555 8.90725425 6.32191440 6.82636785 9.30542430 11.05430805 6.68666190 8.35851435 9.85480725 4.91113170 9.13886745 8.51579280 9.64013865 10.60961520 8.89861080 9.52210950 8.90508480 7.38255975 10.63824285 5.82509175 6.16468245 8.25673095 5.23516875 8.50326930 8.35737165 10.30120530 5.93370165 6.96004575 8.31173430 5.83040535 5.59516245 9.26253885 11.24395290 7.75147950 10.32787050 10.74599295 6.39056505 9.11006595 11.99762235 6.12800910 8.18217660 10.79147925 4.33655070 7.56833880 9.14611275 4.64305155 9.32444430 9.45782220 4.55318400 5.50251240 10.74932535 5.81535825 7.12160115 10.70764365 6.36758055 11.23583790 8.05362870 9.20148465 10.77740295 9.72463950 8.81822280 10.98756495 9.22322880 10.50811515 9.29571465 7.67215875 11.63209530 9.42651630 6.46104255 10.34169300 7.83997395 7.14297360 10.76314380 8.55760410 9.39656265 9.95237220 6.56678610 5.44006440 7.89927480 5.73954360 6.05303610 9.36123750 4.83849360 5.88529020 7.83466515 4.21920600 8.28602820 7.97492235 5.50424985 9.51543690 8.02446390 5.16554475 8.49839385 9.46691445 10.71216105 6.27122910 7.92067215 10.38514740 4.82868255 6.93461670 10.95109065 6.32327730 6.15073170 8.82707760 6.19261575 4.68205110 7.25606535 6.12913695 5.53343700 8.34889170 4.72336125 5.56948110 5.99334900 11.25887700 6.48207090 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445 maximum and minimum number of plane-waves per node : 61445 61445 maximum number of plane-waves: 61445 maximum index in each direction: IXMAX= 24 IYMAX= 24 IZMAX= 24 IXMIN= -24 IYMIN= -24 IZMIN= -24 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 240760. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5289. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 49 NGZ = 49 (NGX =160 NGY =160 NGZ =160) gives a total of 117649 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 98.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2767 Maximum index for augmentation-charges 2169 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.118 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.5513199E+03 (-0.2854128E+04) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10688.16068792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 325.35563519 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = -0.06409068 eigenvalues EBANDS = -876.61413116 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 551.31986103 eV energy without entropy = 551.38395171 energy(sigma->0) = 551.34122459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.5792497E+03 (-0.5530321E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10688.16068792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 325.35563519 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.01160135 eigenvalues EBANDS = -1455.93956616 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -27.92988194 eV energy without entropy = -27.94148329 energy(sigma->0) = -27.93374905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.1923783E+03 (-0.1906857E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10688.16068792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 325.35563519 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.01852757 eigenvalues EBANDS = -1648.32483167 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.30822122 eV energy without entropy = -220.32674879 energy(sigma->0) = -220.31439708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.1809470E+02 (-0.1801762E+02) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10688.16068792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 325.35563519 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02463929 eigenvalues EBANDS = -1666.42564838 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.40292622 eV energy without entropy = -238.42756551 energy(sigma->0) = -238.41113931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) :-0.4981026E+00 (-0.4975293E+00) number of electron 97.9999919 magnetization augmentation part 10.9309160 magnetization Broyden mixing: rms(total) = 0.25551E+01 rms(broyden)= 0.25532E+01 rms(prec ) = 0.30277E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10688.16068792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 325.35563519 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02464268 eigenvalues EBANDS = -1666.92375435 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.90102880 eV energy without entropy = -238.92567148 energy(sigma->0) = -238.90924302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) : 0.2145894E+02 (-0.4694306E+01) number of electron 97.9999924 magnetization augmentation part 10.3641495 magnetization Broyden mixing: rms(total) = 0.12534E+01 rms(broyden)= 0.12529E+01 rms(prec ) = 0.14064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 1.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10867.99669852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.65888580 PAW double counting = 5035.17747272 -5082.01483066 entropy T*S EENTRO = 0.02953429 eigenvalues EBANDS = -1477.06660098 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.44208388 eV energy without entropy = -217.47161817 energy(sigma->0) = -217.45192864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.2823043E+01 (-0.9656719E+00) number of electron 97.9999924 magnetization augmentation part 10.2116014 magnetization Broyden mixing: rms(total) = 0.68386E+00 rms(broyden)= 0.68367E+00 rms(prec ) = 0.74924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6535 1.2768 2.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -10962.11793351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17706716 PAW double counting = 6560.31840541 -6609.28957179 entropy T*S EENTRO = 0.03278514 eigenvalues EBANDS = -1383.50994633 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.61904044 eV energy without entropy = -214.65182558 energy(sigma->0) = -214.62996882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) : 0.8150808E+00 (-0.1933999E+00) number of electron 97.9999925 magnetization augmentation part 10.2064599 magnetization Broyden mixing: rms(total) = 0.16595E+00 rms(broyden)= 0.16575E+00 rms(prec ) = 0.22446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 2.2951 0.9595 1.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11013.67327484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22695098 PAW double counting = 7780.75277566 -7832.24312148 entropy T*S EENTRO = 0.02211449 eigenvalues EBANDS = -1331.65955795 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.80395968 eV energy without entropy = -213.82607416 energy(sigma->0) = -213.81133117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.1544310E+00 (-0.2553475E-01) number of electron 97.9999926 magnetization augmentation part 10.1880050 magnetization Broyden mixing: rms(total) = 0.90139E-01 rms(broyden)= 0.90000E-01 rms(prec ) = 0.13791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 2.1864 1.0310 1.0310 1.5669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11036.21315689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18414370 PAW double counting = 8011.17900209 -8062.77056477 entropy T*S EENTRO = 0.03907549 eigenvalues EBANDS = -1309.83818173 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.64952864 eV energy without entropy = -213.68860413 energy(sigma->0) = -213.66255380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) :-0.1372896E-02 (-0.7485675E-01) number of electron 97.9999924 magnetization augmentation part 10.1910308 magnetization Broyden mixing: rms(total) = 0.86687E-01 rms(broyden)= 0.86349E-01 rms(prec ) = 0.12101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 2.2030 1.4044 1.1532 0.8133 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11049.34628888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37668818 PAW double counting = 7987.01363600 -8038.52320545 entropy T*S EENTRO = 0.01371856 eigenvalues EBANDS = -1296.95560342 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.65090153 eV energy without entropy = -213.66462010 energy(sigma->0) = -213.65547439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.2732701E-01 (-0.5420662E-02) number of electron 97.9999923 magnetization augmentation part 10.1923765 magnetization Broyden mixing: rms(total) = 0.94332E-01 rms(broyden)= 0.94182E-01 rms(prec ) = 0.13255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 2.2199 1.4411 1.0734 0.8715 0.7973 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11053.23092904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48880041 PAW double counting = 7985.56076003 -8037.05445263 entropy T*S EENTRO = 0.03408467 eigenvalues EBANDS = -1293.19199143 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.62357452 eV energy without entropy = -213.65765919 energy(sigma->0) = -213.63493608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) : 0.9201613E-02 (-0.2176393E-01) number of electron 97.9999926 magnetization augmentation part 10.1758504 magnetization Broyden mixing: rms(total) = 0.88818E-01 rms(broyden)= 0.87936E-01 rms(prec ) = 0.12268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 2.1477 1.7652 0.9690 0.9690 0.6993 0.6993 0.5705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11054.71230460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53346758 PAW double counting = 7988.88799497 -8040.35123762 entropy T*S EENTRO = 0.03993476 eigenvalues EBANDS = -1291.78238148 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.61437291 eV energy without entropy = -213.65430767 energy(sigma->0) = -213.62768449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.1281730E-01 (-0.3761631E-02) number of electron 97.9999925 magnetization augmentation part 10.1889233 magnetization Broyden mixing: rms(total) = 0.38168E-01 rms(broyden)= 0.38005E-01 rms(prec ) = 0.63850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 2.4707 2.4707 1.1316 1.1316 0.6036 0.6036 0.8188 0.5594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11064.15311767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64456376 PAW double counting = 7972.06783451 -8023.48894365 entropy T*S EENTRO = 0.03738374 eigenvalues EBANDS = -1282.47942978 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.60155561 eV energy without entropy = -213.63893935 energy(sigma->0) = -213.61401685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) : 0.6985670E-03 (-0.6269091E-02) number of electron 97.9999924 magnetization augmentation part 10.1963942 magnetization Broyden mixing: rms(total) = 0.64622E-01 rms(broyden)= 0.64175E-01 rms(prec ) = 0.86725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 2.6410 2.6410 1.1033 1.1033 0.9081 0.7761 0.7761 0.5139 0.5139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11076.13566880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81201649 PAW double counting = 7940.09470089 -7991.40755193 entropy T*S EENTRO = 0.03691717 eigenvalues EBANDS = -1270.77142434 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.60085704 eV energy without entropy = -213.63777421 energy(sigma->0) = -213.61316276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.1977560E-02 (-0.9147711E-03) number of electron 97.9999924 magnetization augmentation part 10.1940596 magnetization Broyden mixing: rms(total) = 0.67965E-01 rms(broyden)= 0.67943E-01 rms(prec ) = 0.88515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 3.0691 2.6879 1.5557 1.3679 0.9873 0.8507 0.8507 0.6672 0.5387 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11081.67810835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88666506 PAW double counting = 7930.46012344 -7981.70850771 entropy T*S EENTRO = 0.03673584 eigenvalues EBANDS = -1265.36989635 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.60283460 eV energy without entropy = -213.63957044 energy(sigma->0) = -213.61507988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) :-0.1409259E-01 (-0.1646132E-01) number of electron 97.9999926 magnetization augmentation part 10.1791359 magnetization Broyden mixing: rms(total) = 0.71591E-01 rms(broyden)= 0.70623E-01 rms(prec ) = 0.90560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 3.7005 2.5067 1.7538 1.2097 1.2097 0.9186 0.9186 0.9919 0.5259 0.5259 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11088.11691794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94066857 PAW double counting = 7927.60363285 -7978.78427575 entropy T*S EENTRO = 0.03990510 eigenvalues EBANDS = -1259.07009350 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.61692719 eV energy without entropy = -213.65683230 energy(sigma->0) = -213.63022889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.3616621E-02 (-0.4350236E-03) number of electron 97.9999926 magnetization augmentation part 10.1792061 magnetization Broyden mixing: rms(total) = 0.65911E-01 rms(broyden)= 0.65887E-01 rms(prec ) = 0.83737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 4.5877 2.5854 2.2329 1.2632 1.0046 1.0046 1.0149 1.0149 0.5313 0.5313 0.6983 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11090.09008780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95448358 PAW double counting = 7928.71575858 -7979.90136849 entropy T*S EENTRO = 0.03938215 eigenvalues EBANDS = -1257.10886530 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.62054381 eV energy without entropy = -213.65992597 energy(sigma->0) = -213.63367120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.2218730E-02 (-0.4017393E-03) number of electron 97.9999925 magnetization augmentation part 10.1857256 magnetization Broyden mixing: rms(total) = 0.11442E-01 rms(broyden)= 0.10365E-01 rms(prec ) = 0.12911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 5.1668 2.4484 2.2704 1.0939 1.0939 1.2320 1.2320 0.9073 0.9073 0.5317 0.5317 0.8045 0.6100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11091.31562570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94113447 PAW double counting = 7928.11000540 -7979.30775310 entropy T*S EENTRO = 0.03626270 eigenvalues EBANDS = -1255.85693978 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.62276254 eV energy without entropy = -213.65902524 energy(sigma->0) = -213.63485011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.5295078E-02 (-0.2215646E-03) number of electron 97.9999925 magnetization augmentation part 10.1875971 magnetization Broyden mixing: rms(total) = 0.14142E-01 rms(broyden)= 0.13919E-01 rms(prec ) = 0.17874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 6.0127 2.7086 2.2970 1.5707 1.5036 1.0649 1.0649 0.5320 0.5320 1.0180 1.0180 0.8738 0.8738 0.5927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11091.71849277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93333791 PAW double counting = 7927.97452843 -7979.17232652 entropy T*S EENTRO = 0.03593967 eigenvalues EBANDS = -1255.45119782 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.62805762 eV energy without entropy = -213.66399729 energy(sigma->0) = -213.64003751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 144 total energy-change (2. order) :-0.5285382E-02 (-0.9944416E-04) number of electron 97.9999925 magnetization augmentation part 10.1867157 magnetization Broyden mixing: rms(total) = 0.20176E-02 rms(broyden)= 0.19221E-02 rms(prec ) = 0.30361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6558 7.1258 3.3475 2.2758 2.2758 1.0916 1.0916 0.5320 0.5320 1.3024 0.9056 0.9056 1.0437 1.0437 0.7692 0.5955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11091.99563444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91713745 PAW double counting = 7929.91311571 -7981.12194165 entropy T*S EENTRO = 0.03620857 eigenvalues EBANDS = -1255.15238212 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63334300 eV energy without entropy = -213.66955157 energy(sigma->0) = -213.64541253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.2018466E-02 (-0.2598394E-04) number of electron 97.9999925 magnetization augmentation part 10.1874109 magnetization Broyden mixing: rms(total) = 0.83410E-02 rms(broyden)= 0.83223E-02 rms(prec ) = 0.10766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 7.3176 3.4038 2.2235 1.9255 1.4882 1.4882 1.0472 1.0472 0.5320 0.5320 0.9995 0.9995 0.8590 0.8590 0.8777 0.5931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.08047009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91224441 PAW double counting = 7930.50697813 -7981.71823046 entropy T*S EENTRO = 0.03610209 eigenvalues EBANDS = -1255.06213902 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63536147 eV energy without entropy = -213.67146356 energy(sigma->0) = -213.64739550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.5436423E-03 (-0.1561352E-04) number of electron 97.9999925 magnetization augmentation part 10.1864240 magnetization Broyden mixing: rms(total) = 0.12351E-02 rms(broyden)= 0.10105E-02 rms(prec ) = 0.15704E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7225 7.7669 4.1059 2.4427 2.4427 1.4516 1.4516 1.3167 1.0484 1.0484 0.5320 0.5320 1.0220 1.0220 0.8774 0.8774 0.5930 0.7520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.07307561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91156758 PAW double counting = 7930.46417579 -7981.67290343 entropy T*S EENTRO = 0.03628450 eigenvalues EBANDS = -1255.07210741 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63590511 eV energy without entropy = -213.67218961 energy(sigma->0) = -213.64799995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 144 total energy-change (2. order) :-0.9362281E-03 (-0.9202443E-05) number of electron 97.9999925 magnetization augmentation part 10.1862242 magnetization Broyden mixing: rms(total) = 0.15629E-02 rms(broyden)= 0.15486E-02 rms(prec ) = 0.20106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 7.8974 4.6646 2.5013 2.5013 1.4954 1.4954 1.5668 1.0450 1.0450 0.5320 0.5320 1.1092 0.8753 0.8753 0.9585 0.9585 0.5932 0.7232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.08354135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91124520 PAW double counting = 7930.52185593 -7981.73088912 entropy T*S EENTRO = 0.03631182 eigenvalues EBANDS = -1255.06197729 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63684134 eV energy without entropy = -213.67315316 energy(sigma->0) = -213.64894528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.1897041E-03 (-0.1246327E-05) number of electron 97.9999925 magnetization augmentation part 10.1863726 magnetization Broyden mixing: rms(total) = 0.46137E-03 rms(broyden)= 0.45596E-03 rms(prec ) = 0.63446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 8.0297 5.1312 2.6494 2.6494 2.0269 1.4160 1.4160 1.4506 1.0457 1.0457 0.5320 0.5320 1.0310 1.0310 0.8733 0.8733 0.8798 0.5931 0.7534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.09889750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91148898 PAW double counting = 7930.55059615 -7981.75994153 entropy T*S EENTRO = 0.03628798 eigenvalues EBANDS = -1255.04671859 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63703105 eV energy without entropy = -213.67331902 energy(sigma->0) = -213.64912704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 108 total energy-change (2. order) :-0.1455572E-03 (-0.7465172E-06) number of electron 97.9999925 magnetization augmentation part 10.1864227 magnetization Broyden mixing: rms(total) = 0.25597E-03 rms(broyden)= 0.25290E-03 rms(prec ) = 0.34637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8232 8.1554 5.7058 3.1771 2.5222 2.0598 1.8928 1.3659 1.3659 1.0445 1.0445 0.5320 0.5320 1.1135 0.8750 0.8750 0.9658 0.9475 0.9475 0.5931 0.7496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.09183068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91090254 PAW double counting = 7930.24775146 -7981.45621272 entropy T*S EENTRO = 0.03627933 eigenvalues EBANDS = -1255.05422000 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63717660 eV energy without entropy = -213.67345593 energy(sigma->0) = -213.64926971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 135 total energy-change (2. order) :-0.4539331E-04 (-0.2560016E-06) number of electron 97.9999925 magnetization augmentation part 10.1864391 magnetization Broyden mixing: rms(total) = 0.32870E-03 rms(broyden)= 0.32639E-03 rms(prec ) = 0.42687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8645 8.2593 6.0954 3.5601 2.5843 2.1660 2.1209 1.3930 1.3930 1.0442 1.0442 0.5320 0.5320 1.2198 1.2198 0.8760 0.8760 1.0046 1.0046 0.5931 0.8833 0.7528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.10886148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91128419 PAW double counting = 7930.25990520 -7981.46835746 entropy T*S EENTRO = 0.03626687 eigenvalues EBANDS = -1255.03761279 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63722200 eV energy without entropy = -213.67348886 energy(sigma->0) = -213.64931095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.2821567E-04 (-0.2219056E-06) number of electron 97.9999925 magnetization augmentation part 10.1863909 magnetization Broyden mixing: rms(total) = 0.71523E-04 rms(broyden)= 0.68385E-04 rms(prec ) = 0.10515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8902 8.4293 6.4948 3.9341 2.5892 2.4877 1.8656 1.8656 1.3528 1.3528 1.0449 1.0449 0.5320 0.5320 1.2083 0.5931 0.8782 0.8782 0.9784 0.9784 0.8963 0.8963 0.7516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.11250520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91117766 PAW double counting = 7930.29785588 -7981.50669897 entropy T*S EENTRO = 0.03627005 eigenvalues EBANDS = -1255.03350310 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63725021 eV energy without entropy = -213.67352026 energy(sigma->0) = -213.64934023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 144 total energy-change (2. order) :-0.7849519E-05 (-0.7468284E-07) number of electron 97.9999925 magnetization augmentation part 10.1863909 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7046.76018316 -Hartree energ DENC = -11092.11203835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91111101 PAW double counting = 7930.31457497 -7981.52347131 entropy T*S EENTRO = 0.03627464 eigenvalues EBANDS = -1255.03386249 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.63725806 eV energy without entropy = -213.67353270 energy(sigma->0) = -213.64934961 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215 (the norm of the test charge is 1.0000) 1-111.0075 2 -72.9678 3 -72.4532 4 -72.7486 5 -58.6693 6 -58.6200 7 -58.8804 8 -58.3776 9 -58.3877 10 -58.4439 11 -58.0919 12 -58.7924 13 -58.6549 14 -41.7018 15 -41.3943 16 -41.3483 17 -41.3234 18 -41.4962 19 -41.3466 20 -41.9079 21 -39.7802 22 -41.6738 23 -41.6697 24 -41.5799 25 -41.5971 26 -41.6273 27 -41.6393 28 -41.8351 29 -41.2913 30 -41.0333 31 -41.1036 32 -40.8546 33 -40.6959 34 -40.8067 35 -41.7615 36 -41.4466 37 -41.3455 38 -41.2510 39 -41.5063 40 -41.3383 41 -77.3321 E-fermi : -4.0947 XC(G=0): -1.3035 alpha+bet : -0.6947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5771 2.00000 2 -25.5213 2.00000 3 -25.4439 2.00000 4 -25.4157 2.00000 5 -25.3497 2.00000 6 -22.1852 2.00000 7 -21.7271 2.00000 8 -21.2682 2.00000 9 -21.2391 2.00000 10 -19.3840 2.00000 11 -17.0835 2.00000 12 -16.9957 2.00000 13 -16.8593 2.00000 14 -16.5971 2.00000 15 -14.8573 2.00000 16 -14.5390 2.00000 17 -14.2226 2.00000 18 -14.0504 2.00000 19 -12.2218 2.00000 20 -11.2819 2.00000 21 -11.2078 2.00000 22 -10.9058 2.00000 23 -10.7657 2.00000 24 -10.6948 2.00000 25 -10.5428 2.00000 26 -10.5054 2.00000 27 -10.3848 2.00000 28 -10.1191 2.00000 29 -10.0670 2.00000 30 -9.8047 2.00000 31 -9.2601 2.00000 32 -9.0896 2.00000 33 -9.0036 2.00000 34 -8.8966 2.00000 35 -8.8215 2.00000 36 -8.6051 2.00000 37 -8.5830 2.00000 38 -8.3952 2.00000 39 -8.2466 2.00000 40 -8.2020 2.00000 41 -8.0255 2.00000 42 -7.4845 2.00000 43 -7.1033 2.00000 44 -6.8745 2.00000 45 -6.3650 2.00000 46 -4.8653 2.00000 47 -4.3731 2.06411 48 -4.2559 1.98306 49 -4.2449 1.95283 50 -1.9507 -0.00000 51 -0.5492 -0.00000 52 -0.1797 -0.00000 53 -0.0485 -0.00000 54 0.1126 -0.00000 55 0.2445 -0.00000 56 0.3518 -0.00000 57 0.4205 -0.00000 58 0.5654 -0.00000 59 0.6064 -0.00000 60 0.6604 -0.00000 61 0.7973 -0.00000 62 0.8376 -0.00000 63 1.0111 -0.00000 64 1.0796 -0.00000 65 1.1172 -0.00000 66 1.1384 -0.00000 67 1.2567 0.00000 68 1.3104 0.00000 69 1.3726 0.00000 70 1.3753 0.00000 71 1.4221 0.00000 72 1.4633 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -25.075 -0.006 -0.023 0.036 0.009 7.589 0.003 0.011 -0.006 -25.085 0.021 0.021 -0.028 0.003 7.594 -0.010 -0.023 0.021 -25.075 0.004 -0.020 0.011 -0.010 7.589 0.036 0.021 0.004 -25.048 0.002 -0.017 -0.010 -0.002 0.009 -0.028 -0.020 0.002 -25.060 -0.004 0.013 0.009 7.589 0.003 0.011 -0.017 -0.004 2.403 0.000 -0.004 0.003 7.594 -0.010 -0.010 0.013 0.000 2.399 0.004 0.011 -0.010 7.589 -0.002 0.009 -0.004 0.004 2.404 -0.017 -0.010 -0.002 7.577 -0.001 0.007 0.004 0.001 -0.004 0.013 0.009 -0.001 7.582 0.001 -0.007 -0.005 0.001 0.003 0.000 0.001 0.002 -0.004 -0.002 0.003 -0.004 -0.008 -0.000 -0.001 -0.005 0.007 0.005 -0.004 -0.002 -0.009 -0.003 0.000 -0.006 -0.001 0.007 0.002 0.000 0.006 -0.010 -0.002 0.000 -0.001 -0.006 0.002 0.006 0.000 0.002 -0.009 -0.003 -0.003 -0.001 -0.002 -0.003 -0.015 -0.005 0.001 -0.009 -0.003 0.011 0.003 0.001 0.010 -0.015 -0.003 0.001 -0.002 -0.011 0.003 0.008 0.001 0.003 -0.013 -0.005 -0.005 -0.002 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.000 0.000 0.001 0.001 0.009 -0.003 -0.000 0.003 0.006 0.001 0.002 0.079 0.049 -0.098 -0.048 -0.000 2.001 0.000 -0.000 -0.001 -0.003 0.009 0.001 -0.000 -0.004 0.007 0.007 -0.030 -0.012 0.049 0.020 0.000 0.000 2.002 0.001 -0.001 -0.000 0.001 0.011 0.005 -0.003 0.001 -0.002 0.069 0.133 0.069 -0.041 0.001 -0.000 0.001 2.001 0.000 0.003 -0.000 0.005 0.010 0.001 0.000 0.000 0.049 0.105 0.096 -0.029 0.001 -0.001 -0.001 0.000 2.001 0.006 -0.004 -0.003 0.001 0.013 0.005 0.003 0.031 0.061 -0.091 -0.018 0.009 -0.003 -0.000 0.003 0.006 0.051 -0.024 -0.001 0.015 0.038 0.010 -0.001 0.154 0.134 -0.242 -0.044 -0.003 0.009 0.001 -0.000 -0.004 -0.024 0.065 0.009 0.004 -0.002 0.052 0.005 -0.261 0.005 0.152 0.079 -0.000 0.001 0.011 0.005 -0.003 -0.001 0.009 0.053 0.025 -0.004 0.002 -0.006 0.176 0.180 0.249 -0.051 0.003 -0.000 0.005 0.010 0.001 0.015 0.004 0.025 0.072 0.007 0.011 0.000 0.134 0.199 0.098 -0.038 0.006 -0.004 -0.003 0.001 0.013 0.038 -0.002 -0.004 0.007 0.097 0.033 -0.002 0.061 0.167 -0.345 -0.018 0.001 0.007 0.001 0.000 0.005 0.010 0.052 0.002 0.011 0.033 1.726 0.072 -0.217 0.206 0.022 0.121 0.002 0.007 -0.002 0.000 0.003 -0.001 0.005 -0.006 0.000 -0.002 0.072 0.009 -0.054 -0.010 -0.027 0.019 0.079 -0.030 0.069 0.049 0.031 0.154 -0.261 0.176 0.134 0.061 -0.217 -0.054 3.007 0.634 0.091 -0.914 0.049 -0.012 0.133 0.105 0.061 0.134 0.005 0.180 0.199 0.167 0.206 -0.010 0.634 2.908 0.060 -0.212 -0.098 0.049 0.069 0.096 -0.091 -0.242 0.152 0.249 0.098 -0.345 0.022 -0.027 0.091 0.060 3.489 -0.009 -0.048 0.020 -0.041 -0.029 -0.018 -0.044 0.079 -0.051 -0.038 -0.018 0.121 0.019 -0.914 -0.212 -0.009 0.296 -0.029 0.006 -0.080 -0.063 -0.038 -0.039 -0.001 -0.052 -0.053 -0.053 -0.064 0.002 -0.213 -0.786 -0.012 0.074 0.060 -0.029 -0.041 -0.057 0.056 0.073 -0.040 -0.069 -0.021 0.108 0.014 0.009 -0.010 -0.011 -1.041 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.14920 12.14920 12.14920 Ewald 2532.93097 2740.87869 1772.94427 -58.32557 -219.43154 149.45590 Hartree 3800.69207 4093.89153 3197.53322 -84.40774 -285.21100 102.75591 E(xc) -382.87679 -383.41515 -383.73516 -0.09150 0.36440 0.09231 Local -7386.93923 -7894.43186 -6038.25520 141.72155 523.43685 -241.36186 n-local -107.34154 -110.65023 -112.01315 1.45983 3.86098 1.25180 augment 190.70062 192.21250 191.36948 -0.20853 -1.60782 -0.93486 Kinetic 1334.73821 1341.29166 1355.28505 0.02539 -17.50115 -9.84344 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9464868 -8.0736637 -4.7222861 0.1734299 3.9107225 1.4157589 in kB -2.8229115 -3.8327232 -2.2417599 0.0823305 1.8564951 0.6720880 external PRESSURE = -2.9657982 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3375.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.647E+02 -.727E+02 -.441E+02 0.671E+02 0.717E+02 0.490E+02 -.234E+01 0.147E+01 -.540E+01 0.362E-02 0.325E-02 -.140E-02 -.500E+01 -.124E+03 0.607E+02 -.899E+01 0.119E+03 -.487E+02 0.135E+02 0.538E+01 -.116E+02 -.130E-02 0.148E-02 -.373E-03 0.229E+03 0.635E+02 0.351E+02 -.226E+03 -.617E+02 -.511E+02 -.327E+01 -.177E+01 0.160E+02 0.487E-03 0.736E-03 0.284E-03 -.773E+02 0.216E+03 0.578E+02 0.677E+02 -.217E+03 -.439E+02 0.954E+01 0.147E+01 -.138E+02 0.384E-03 0.126E-03 -.450E-03 -.160E+03 -.228E+03 -.198E+01 0.162E+03 0.231E+03 0.253E+01 -.182E+01 -.262E+01 -.714E+00 -.744E-03 0.172E-03 -.208E-03 -.248E+02 -.465E+02 0.278E+03 0.250E+02 0.460E+02 -.281E+03 -.125E+00 -.364E+00 0.293E+01 -.515E-03 0.685E-03 0.273E-03 -.477E+02 -.759E+02 -.173E+03 0.479E+02 0.756E+02 0.172E+03 -.146E+00 0.340E+00 0.241E+00 0.200E-03 0.440E-03 0.598E-04 -.216E+03 -.785E+02 -.101E+03 0.216E+03 0.787E+02 0.101E+03 -.200E+00 -.116E+00 -.306E-01 0.180E-05 0.242E-03 -.294E-04 -.169E+02 0.978E+02 -.233E+03 0.169E+02 -.980E+02 0.233E+03 0.218E-01 0.231E+00 -.325E+00 0.269E-03 0.113E-03 0.197E-03 0.167E+03 0.227E+03 -.684E+02 -.168E+03 -.230E+03 0.693E+02 0.962E+00 0.304E+01 -.923E+00 -.262E-03 -.157E-02 0.357E-03 0.245E+03 -.982E+02 -.926E+02 -.248E+03 0.102E+03 0.934E+02 0.215E+01 -.336E+01 -.800E+00 -.842E-03 0.220E-02 0.526E-04 -.240E+03 0.153E+03 0.229E+02 0.243E+03 -.154E+03 -.232E+02 -.299E+01 0.104E+01 0.194E+00 0.187E-03 0.358E-06 -.754E-04 0.422E+02 0.173E+03 0.227E+03 -.435E+02 -.174E+03 -.230E+03 0.122E+01 0.122E+01 0.291E+01 0.231E-03 0.167E-04 -.331E-03 -.215E+02 -.613E+02 -.616E+02 0.213E+02 0.627E+02 0.678E+02 0.271E+00 -.107E+01 -.573E+01 -.136E-03 0.536E-04 -.786E-04 -.887E+02 -.217E+02 0.239E+02 0.937E+02 0.202E+02 -.252E+02 -.497E+01 0.143E+01 0.147E+01 -.105E-03 0.444E-04 -.255E-04 -.141E+02 -.902E+02 0.327E+02 0.130E+02 0.946E+02 -.351E+02 0.898E+00 -.458E+01 0.266E+01 -.194E-03 -.779E-04 0.125E-04 0.569E+01 -.626E+02 0.762E+02 -.665E+01 0.670E+02 -.787E+02 0.876E+00 -.445E+01 0.287E+01 -.150E-03 0.324E-04 0.161E-03 0.468E+02 0.279E+02 0.715E+02 -.510E+02 -.317E+02 -.732E+02 0.409E+01 0.362E+01 0.140E+01 -.685E-04 0.236E-03 0.324E-04 -.648E+02 0.999E+01 0.682E+02 0.697E+02 -.120E+02 -.700E+02 -.473E+01 0.194E+01 0.182E+01 -.812E-04 0.108E-03 0.259E-04 0.806E+02 0.153E+02 0.768E+02 -.850E+02 -.194E+02 -.824E+02 0.415E+01 0.411E+01 0.547E+01 0.668E-03 0.756E-03 0.791E-03 0.138E+02 -.376E+02 0.142E+02 -.149E+02 0.381E+02 -.134E+02 -.646E+00 0.134E+00 0.105E+00 -.902E-03 0.483E-03 0.661E-04 -.808E+02 0.348E+02 -.478E+01 0.840E+02 -.390E+02 0.320E+01 -.320E+01 0.416E+01 0.158E+01 0.443E-04 -.269E-04 -.256E-04 -.553E+02 -.619E+02 0.122E+02 0.562E+02 0.661E+02 -.158E+02 -.912E+00 -.417E+01 0.352E+01 -.113E-04 0.131E-03 -.566E-04 -.535E+02 -.321E+02 -.722E+02 0.554E+02 0.337E+02 0.770E+02 -.189E+01 -.160E+01 -.479E+01 0.130E-04 0.915E-04 0.622E-04 -.238E+02 -.258E+01 -.905E+02 0.256E+02 0.394E+01 0.953E+02 -.187E+01 -.135E+01 -.484E+01 0.393E-04 0.448E-04 0.851E-04 -.382E+02 0.748E+02 -.313E+02 0.408E+02 -.794E+02 0.299E+02 -.258E+01 0.464E+01 0.142E+01 0.968E-04 -.696E-04 0.249E-04 0.548E+02 0.295E+02 -.598E+02 -.602E+02 -.308E+02 0.605E+02 0.534E+01 0.124E+01 -.687E+00 0.232E-04 0.506E-05 0.133E-03 0.266E+02 -.741E+02 -.623E+02 -.295E+02 0.786E+02 0.639E+02 0.291E+01 -.442E+01 -.160E+01 0.361E-04 0.144E-03 0.569E-05 -.172E+01 0.884E+02 0.504E+01 0.556E+01 -.922E+02 -.689E+01 -.380E+01 0.377E+01 0.183E+01 0.136E-03 -.305E-03 -.404E-04 0.350E+02 0.435E+02 -.784E+02 -.354E+02 -.440E+02 0.836E+02 0.432E+00 0.578E+00 -.521E+01 -.492E-04 -.186E-03 0.288E-03 0.832E+02 0.495E+02 0.176E+02 -.879E+02 -.509E+02 -.196E+02 0.478E+01 0.139E+01 0.205E+01 -.250E-03 -.215E-03 -.637E-04 0.965E+02 0.536E+00 0.117E+02 -.101E+03 -.151E+01 -.136E+02 0.495E+01 0.978E+00 0.187E+01 -.324E-03 0.242E-03 -.121E-03 0.390E+02 -.681E+02 -.606E+01 -.378E+02 0.736E+02 0.419E+01 -.127E+01 -.535E+01 0.179E+01 0.922E-04 0.778E-03 -.358E-03 0.460E+02 -.153E+02 -.836E+02 -.464E+02 0.154E+02 0.889E+02 0.383E+00 -.451E-01 -.524E+01 -.104E-03 0.252E-03 0.282E-03 -.698E+02 0.189E+02 -.474E+02 0.720E+02 -.172E+02 0.522E+02 -.215E+01 -.163E+01 -.486E+01 0.865E-04 0.269E-04 0.843E-04 -.392E+02 0.890E+02 0.337E+01 0.396E+02 -.944E+02 -.346E+01 -.442E+00 0.538E+01 0.104E+00 0.519E-04 -.106E-03 -.104E-04 -.774E+02 0.238E+01 0.553E+02 0.806E+02 -.502E+00 -.593E+02 -.316E+01 -.186E+01 0.391E+01 0.890E-04 0.480E-04 -.100E-03 -.270E+02 0.888E+01 0.908E+02 0.295E+02 -.715E+01 -.953E+02 -.245E+01 -.173E+01 0.443E+01 0.295E-04 0.430E-04 -.721E-04 0.687E+02 0.228E+02 0.527E+02 -.742E+02 -.213E+02 -.531E+02 0.542E+01 -.147E+01 0.358E+00 0.462E-04 -.103E-04 -.188E-03 0.387E+01 0.919E+02 0.333E+02 -.372E+01 -.973E+02 -.334E+02 -.134E+00 0.539E+01 0.158E+00 0.429E-04 -.276E-04 -.557E-04 0.209E+03 -.270E+03 0.178E+02 -.206E+03 0.297E+03 0.970E+01 -.187E+01 -.283E+02 -.278E+02 -.290E-04 0.352E-03 -.775E-03 ----------------------------------------------------------------------------------------------- -.150E+02 0.173E+02 0.333E+02 0.369E-12 0.000E+00 0.213E-13 0.150E+02 -.173E+02 -.333E+02 0.811E-03 0.107E-01 -.156E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17412 8.05151 7.69105 0.005500 0.467024 -0.461364 8.31189 10.04355 6.34168 -0.452461 0.103022 0.319079 6.17735 7.51881 7.84051 0.080249 0.114106 -0.013754 8.90725 6.32191 6.82637 -0.038477 0.145343 0.077326 9.30542 11.05431 6.68666 0.367318 -0.159541 -0.168171 8.35851 9.85481 4.91113 0.063565 -0.842473 -0.805023 9.13887 8.51579 9.64014 0.007048 0.070384 -0.077508 10.60962 8.89861 9.52211 0.052457 0.066839 0.025565 8.90508 7.38256 10.63824 -0.040904 0.003659 -0.027969 5.82509 6.16468 8.25673 0.107248 0.082885 -0.047794 5.23517 8.50327 8.35737 0.017626 0.056165 -0.009338 10.30121 5.93370 6.96005 -0.024789 0.037393 -0.041310 8.31173 5.83041 5.59516 -0.036675 0.012843 -0.048621 9.26254 11.24395 7.75148 0.134330 0.306142 0.500772 10.32787 10.74599 6.39057 0.042000 -0.017873 0.180360 9.11007 11.99762 6.12801 -0.191789 -0.202086 0.233239 8.18218 10.79148 4.33655 -0.083342 -0.032868 0.399970 7.56834 9.14611 4.64305 -0.092195 -0.135192 -0.330977 9.32444 9.45782 4.55318 0.094255 -0.120439 -0.019724 5.50251 10.74933 5.81536 -0.269212 0.082586 -0.077488 7.12160 10.70764 6.36758 -1.706057 0.551674 0.855724 11.23584 8.05363 9.20148 0.009974 -0.026894 -0.001233 10.77740 9.72464 8.81822 0.021580 0.015837 -0.006467 10.98756 9.22323 10.50812 0.021815 -0.005255 -0.005473 9.29571 7.67216 11.63210 -0.009466 0.003874 -0.061698 9.42652 6.46104 10.34169 0.012338 -0.044601 -0.008092 7.83997 7.14297 10.76314 -0.034761 -0.016888 -0.007516 8.55760 9.39656 9.95237 -0.026545 0.070853 0.027980 6.56679 5.44006 7.89927 0.038067 -0.066579 -0.015473 5.73954 6.05304 9.36124 0.028964 0.043628 -0.038611 4.83849 5.88529 7.83467 0.059128 0.047319 -0.019234 4.21921 8.28603 7.97492 0.011333 0.001993 -0.015349 5.50425 9.51544 8.02446 -0.044017 0.141049 -0.082869 5.16554 8.49839 9.46691 0.017322 -0.034694 0.020269 10.71216 6.27123 7.92067 0.036311 0.010288 0.039764 10.38515 4.82868 6.93462 -0.023498 0.034915 0.014169 10.95109 6.32328 6.15073 0.044569 0.018972 -0.032719 8.82708 6.19262 4.68205 0.015604 0.008840 -0.021525 7.25607 6.12914 5.53344 -0.046112 0.009758 -0.019145 8.34889 4.72336 5.56948 0.007866 0.014729 0.029789 5.99335 11.25888 6.48207 1.823833 -0.816738 -0.259562 ----------------------------------------------------------------------------------- total drift: -0.013246 0.011907 0.019547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -213.6372580615 eV energy without entropy= -213.6735326992 energy(sigma->0) = -213.64934961 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.3 % volume of typ 2: 0.2 % volume of typ 3: 0.5 % volume of typ 4: 0.1 % volume of typ 5: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.946 0.956 10.015 11.918 2 0.977 2.113 0.023 3.113 3 0.958 2.135 0.021 3.114 4 0.960 2.141 0.021 3.122 5 0.673 1.484 0.035 2.192 6 0.673 1.489 0.036 2.198 7 0.665 1.419 0.026 2.110 8 0.671 1.500 0.026 2.198 9 0.671 1.497 0.026 2.194 10 0.670 1.472 0.035 2.176 11 0.670 1.479 0.035 2.184 12 0.670 1.476 0.035 2.181 13 0.670 1.478 0.035 2.183 14 0.170 0.002 0.000 0.172 15 0.166 0.002 0.000 0.168 16 0.162 0.002 0.000 0.164 17 0.163 0.002 0.000 0.165 18 0.168 0.002 0.000 0.170 19 0.166 0.002 0.000 0.169 20 0.161 0.006 0.000 0.167 21 0.112 0.004 0.000 0.116 22 0.166 0.002 0.000 0.168 23 0.165 0.002 0.000 0.168 24 0.164 0.002 0.000 0.166 25 0.163 0.002 0.000 0.165 26 0.165 0.002 0.000 0.167 27 0.165 0.002 0.000 0.167 28 0.166 0.002 0.000 0.168 29 0.166 0.002 0.000 0.168 30 0.165 0.002 0.000 0.167 31 0.165 0.002 0.000 0.167 32 0.165 0.002 0.000 0.167 33 0.163 0.002 0.000 0.165 34 0.165 0.002 0.000 0.167 35 0.167 0.002 0.000 0.169 36 0.165 0.002 0.000 0.167 37 0.166 0.002 0.000 0.168 38 0.165 0.002 0.000 0.168 39 0.166 0.002 0.000 0.168 40 0.165 0.002 0.000 0.167 41 1.260 2.853 0.010 4.123 -------------------------------------------------- tot 15.54 23.55 10.38 49.47 total amount of memory used by VASP MPI-rank0 240760. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5289. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 36.711 User time (sec): 30.620 System time (sec): 6.091 Elapsed time (sec): 38.363 Maximum memory used (kb): 812780. Average memory used (kb): N/A Minor page faults: 258106 Major page faults: 0 Voluntary context switches: 5752