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 2024.08.20 00:43:06 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 = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS) 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 = 95 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 = 1.11 0.73 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 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 = 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 = 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 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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!!) POSCAR: 191-->195: H radical away from DMDMOS, D 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 0.400 0.463 0.483- 3 1.65 2 1.67 7 1.84 5 1.84 2 0.475 0.498 0.518- 4 1.42 1 1.67 3 0.391 0.357 0.510- 6 1.41 1 1.65 4 0.537 0.454 0.501- 8 1.10 10 1.10 9 1.10 2 1.42 5 0.336 0.534 0.535- 13 1.09 12 1.10 11 1.11 1 1.84 6 0.371 0.313 0.588- 16 1.10 15 1.10 14 1.10 3 1.41 7 0.396 0.468 0.360- 19 1.10 18 1.10 17 1.11 1 1.84 8 0.531 0.381 0.505- 4 1.10 9 0.557 0.470 0.434- 4 1.10 10 0.573 0.475 0.551- 4 1.10 11 0.288 0.528 0.499- 5 1.11 12 0.327 0.514 0.604- 5 1.10 13 0.349 0.605 0.534- 5 1.09 14 0.367 0.241 0.576- 6 1.10 15 0.407 0.322 0.643- 6 1.10 16 0.323 0.336 0.613- 6 1.10 17 0.408 0.538 0.343- 7 1.11 18 0.432 0.425 0.324- 7 1.10 19 0.345 0.454 0.337- 7 1.10 20 0.548 0.648 0.460- LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 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 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.400217900 0.462792360 0.482843800 0.475153270 0.497733230 0.518412830 0.391265720 0.356724200 0.509641890 0.536586290 0.454091990 0.500977180 0.336058970 0.534342700 0.534709760 0.371328280 0.313277360 0.588467070 0.396145710 0.468065480 0.360314580 0.531024700 0.381232760 0.504805390 0.556621490 0.469967000 0.434438600 0.573424200 0.475295290 0.551149870 0.287692230 0.527904910 0.498885610 0.326799960 0.514240830 0.604105850 0.348640590 0.605038650 0.534004340 0.367092820 0.241224650 0.575780320 0.407262950 0.321924130 0.643316340 0.322632380 0.336291130 0.612820700 0.407715970 0.538030200 0.343037760 0.431544500 0.424864940 0.324249980 0.345158310 0.454107840 0.337081790 0.547725350 0.647850750 0.459825950 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 ---------------------------------------------------------------------------------------- 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) 0.050000000 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 0.050000000 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= 33 number of dos NEDOS = 301 number of ions NIONS = 20 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 1 2 4 13 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u. SYSTEM = 191-->195: H radical away from DMDMOS, D POSCAR = 191-->195: H radical away from DMDMOS, D 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. 32.61 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 95; 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 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= -0.914E-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 = 28.09 16.00 12.01 1.00 Ionic Valenz ZVAL = 4.00 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 45.0000 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 = 0.76E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 225.00 1518.37 Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399 Thomas-Fermi vector in A = 1.266362 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 : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 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 20.000000000 15.000000000 15.000000000 0.050000000 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) 0.40021790 0.46279236 0.48284380 0.47515327 0.49773323 0.51841283 0.39126572 0.35672420 0.50964189 0.53658629 0.45409199 0.50097718 0.33605897 0.53434270 0.53470976 0.37132828 0.31327736 0.58846707 0.39614571 0.46806548 0.36031458 0.53102470 0.38123276 0.50480539 0.55662149 0.46996700 0.43443860 0.57342420 0.47529529 0.55114987 0.28769223 0.52790491 0.49888561 0.32679996 0.51424083 0.60410585 0.34864059 0.60503865 0.53400434 0.36709282 0.24122465 0.57578032 0.40726295 0.32192413 0.64331634 0.32263238 0.33629113 0.61282070 0.40771597 0.53803020 0.34303776 0.43154450 0.42486494 0.32424998 0.34515831 0.45410784 0.33708179 0.54772535 0.64785075 0.45982595 position of ions in cartesian coordinates (Angst): 8.00435800 6.94188540 7.24265700 9.50306540 7.46599845 7.77619245 7.82531440 5.35086300 7.64462835 10.73172580 6.81137985 7.51465770 6.72117940 8.01514050 8.02064640 7.42656560 4.69916040 8.82700605 7.92291420 7.02098220 5.40471870 10.62049400 5.71849140 7.57208085 11.13242980 7.04950500 6.51657900 11.46848400 7.12942935 8.26724805 5.75384460 7.91857365 7.48328415 6.53599920 7.71361245 9.06158775 6.97281180 9.07557975 8.01006510 7.34185640 3.61836975 8.63670480 8.14525900 4.82886195 9.64974510 6.45264760 5.04436695 9.19231050 8.15431940 8.07045300 5.14556640 8.63089000 6.37297410 4.86374970 6.90316620 6.81161760 5.05622685 10.95450700 9.71776125 6.89738925 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 maximum and minimum number of plane-waves per node : 81909 81909 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -32 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 140 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 254114. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1811. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 45.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1488 Maximum index for augmentation-charges 1502 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 84 total energy-change (2. order) : 0.3515904E+03 (-0.9589338E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -3936.39216079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.39543596 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = 0.04389137 eigenvalues EBANDS = -282.86952057 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 351.59037554 eV energy without entropy = 351.54648417 energy(sigma->0) = 351.57574508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 114 total energy-change (2. order) :-0.2751845E+03 (-0.2633818E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -3936.39216079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.39543596 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.02920588 eigenvalues EBANDS = -557.98092458 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 76.40587427 eV energy without entropy = 76.43508015 energy(sigma->0) = 76.41560957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.1603131E+03 (-0.1590266E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -3936.39216079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.39543596 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -718.26680217 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.90721640 eV energy without entropy = -83.85079744 energy(sigma->0) = -83.88841008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2895877E+02 (-0.2890030E+02) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -3936.39216079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.39543596 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -747.22557106 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -112.86598529 eV energy without entropy = -112.80956633 energy(sigma->0) = -112.84717897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.9053205E+00 (-0.9047622E+00) number of electron 44.9999992 magnetization augmentation part 2.1201026 magnetization Broyden mixing: rms(total) = 0.19295E+01 rms(broyden)= 0.19278E+01 rms(prec ) = 0.21036E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -3936.39216079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.39543596 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -748.13089156 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.77130578 eV energy without entropy = -113.71488682 energy(sigma->0) = -113.75249946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.1039559E+02 (-0.2525204E+01) number of electron 44.9999994 magnetization augmentation part 1.8270798 magnetization Broyden mixing: rms(total) = 0.94531E+00 rms(broyden)= 0.94508E+00 rms(prec ) = 0.10036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 1.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4034.35109605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.85561411 PAW double counting = 2106.66299649 -2096.15338575 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -644.14325099 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.37571765 eV energy without entropy = -103.31929869 energy(sigma->0) = -103.35691133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.1534581E+01 (-0.4199482E+00) number of electron 44.9999994 magnetization augmentation part 1.7632051 magnetization Broyden mixing: rms(total) = 0.45206E+00 rms(broyden)= 0.45193E+00 rms(prec ) = 0.47874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 1.3658 1.7457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4084.52428125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 136.78219308 PAW double counting = 3093.99269755 -3083.70528132 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -595.13986966 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.84113705 eV energy without entropy = -101.78471809 energy(sigma->0) = -101.82233073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.4162388E+00 (-0.5640499E-01) number of electron 44.9999994 magnetization augmentation part 1.7830556 magnetization Broyden mixing: rms(total) = 0.11187E+00 rms(broyden)= 0.11184E+00 rms(prec ) = 0.13322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 2.3112 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4107.89718210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.19637015 PAW double counting = 3645.54189127 -3635.21571533 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -572.80366678 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.42489825 eV energy without entropy = -101.36847929 energy(sigma->0) = -101.40609193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.7741792E-01 (-0.1105175E-01) number of electron 44.9999994 magnetization augmentation part 1.7674611 magnetization Broyden mixing: rms(total) = 0.43853E-01 rms(broyden)= 0.43799E-01 rms(prec ) = 0.61973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.1989 1.0359 1.0359 1.5430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4122.40625673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.91852632 PAW double counting = 3828.96320732 -3818.66418613 entropy T*S EENTRO = -0.05641310 eigenvalues EBANDS = -558.91218150 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34748033 eV energy without entropy = -101.29106723 energy(sigma->0) = -101.32867596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.1177000E-01 (-0.1296166E-02) number of electron 44.9999994 magnetization augmentation part 1.7691462 magnetization Broyden mixing: rms(total) = 0.24047E-01 rms(broyden)= 0.24042E-01 rms(prec ) = 0.42436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 2.1277 2.1277 1.1177 1.1177 0.9880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4125.93961657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.98498010 PAW double counting = 3812.89113787 -3802.56795796 entropy T*S EENTRO = -0.05641814 eigenvalues EBANDS = -555.45765913 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33571033 eV energy without entropy = -101.27929219 energy(sigma->0) = -101.31690428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) : 0.9951341E-02 (-0.7037910E-03) number of electron 44.9999994 magnetization augmentation part 1.7679632 magnetization Broyden mixing: rms(total) = 0.13279E-01 rms(broyden)= 0.13277E-01 rms(prec ) = 0.27641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6097 2.6393 2.6393 1.0818 1.0818 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4132.05163396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.13028889 PAW double counting = 3809.22310576 -3798.89085151 entropy T*S EENTRO = -0.05641706 eigenvalues EBANDS = -549.49007461 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32575899 eV energy without entropy = -101.26934193 energy(sigma->0) = -101.30695330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) : 0.3693137E-02 (-0.7265138E-03) number of electron 44.9999994 magnetization augmentation part 1.7659620 magnetization Broyden mixing: rms(total) = 0.85754E-02 rms(broyden)= 0.85693E-02 rms(prec ) = 0.16325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6565 3.1669 2.4764 1.4421 1.4421 1.0530 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4138.48978101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.24869860 PAW double counting = 3797.06339217 -3786.72649791 entropy T*S EENTRO = -0.05641318 eigenvalues EBANDS = -543.17128803 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32206585 eV energy without entropy = -101.26565267 energy(sigma->0) = -101.30326146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.3646869E-02 (-0.2525303E-03) number of electron 44.9999994 magnetization augmentation part 1.7663007 magnetization Broyden mixing: rms(total) = 0.52851E-02 rms(broyden)= 0.52832E-02 rms(prec ) = 0.98107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7624 4.2092 2.4512 1.9925 1.2872 1.1162 1.1162 0.9633 0.9633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4141.77556509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.28328965 PAW double counting = 3794.34167786 -3784.00239594 entropy T*S EENTRO = -0.05641331 eigenvalues EBANDS = -539.92612941 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32571272 eV energy without entropy = -101.26929941 energy(sigma->0) = -101.30690829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.5083253E-02 (-0.7430391E-04) number of electron 44.9999994 magnetization augmentation part 1.7659522 magnetization Broyden mixing: rms(total) = 0.36834E-02 rms(broyden)= 0.36826E-02 rms(prec ) = 0.62632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 5.1869 2.5413 2.3335 1.6303 1.2097 1.2097 1.0021 1.0100 1.0100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4143.61593276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.29321614 PAW double counting = 3791.80975041 -3781.46961563 entropy T*S EENTRO = -0.05641230 eigenvalues EBANDS = -538.10162534 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33079598 eV energy without entropy = -101.27438368 energy(sigma->0) = -101.31199188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) :-0.7344204E-02 (-0.1029125E-03) number of electron 44.9999994 magnetization augmentation part 1.7653520 magnetization Broyden mixing: rms(total) = 0.25026E-02 rms(broyden)= 0.24998E-02 rms(prec ) = 0.37754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 5.9721 2.9059 2.3318 1.4613 1.1971 1.1971 1.0123 1.0123 0.9848 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.57122302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.29106407 PAW double counting = 3793.59977286 -3783.25861237 entropy T*S EENTRO = -0.05641123 eigenvalues EBANDS = -537.15255399 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33814018 eV energy without entropy = -101.28172895 energy(sigma->0) = -101.31933644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.2463050E-02 (-0.1713925E-04) number of electron 44.9999994 magnetization augmentation part 1.7656330 magnetization Broyden mixing: rms(total) = 0.15407E-02 rms(broyden)= 0.15402E-02 rms(prec ) = 0.25317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9762 6.4991 3.1797 2.2867 1.9525 1.2494 1.2494 1.1761 1.1761 0.9301 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.71703075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.28483092 PAW double counting = 3793.36784697 -3783.02616532 entropy T*S EENTRO = -0.05641200 eigenvalues EBANDS = -537.00349655 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34060323 eV energy without entropy = -101.28419123 energy(sigma->0) = -101.32179923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.3068044E-02 (-0.3215426E-04) number of electron 44.9999994 magnetization augmentation part 1.7655906 magnetization Broyden mixing: rms(total) = 0.10558E-02 rms(broyden)= 0.10548E-02 rms(prec ) = 0.15376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0510 7.2211 3.9177 2.3321 2.3321 1.3473 1.3126 1.0384 0.9849 0.9989 0.9989 1.0639 1.0639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.84111765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27999355 PAW double counting = 3794.33047501 -3783.98869464 entropy T*S EENTRO = -0.05641200 eigenvalues EBANDS = -536.87773905 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34367127 eV energy without entropy = -101.28725928 energy(sigma->0) = -101.32486728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.1162387E-02 (-0.9359314E-05) number of electron 44.9999994 magnetization augmentation part 1.7655947 magnetization Broyden mixing: rms(total) = 0.82673E-03 rms(broyden)= 0.82665E-03 rms(prec ) = 0.10870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0902 7.6782 4.2013 2.4850 2.4850 1.2136 1.2136 1.5175 1.2230 1.2230 0.9655 0.9655 1.0007 1.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.88568809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27762776 PAW double counting = 3794.47830624 -3784.13647370 entropy T*S EENTRO = -0.05641190 eigenvalues EBANDS = -536.83201747 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34483366 eV energy without entropy = -101.28842176 energy(sigma->0) = -101.32602969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.5911790E-03 (-0.5460039E-05) number of electron 44.9999994 magnetization augmentation part 1.7655947 magnetization Broyden mixing: rms(total) = 0.62950E-03 rms(broyden)= 0.62856E-03 rms(prec ) = 0.77686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1338 7.9236 4.9268 2.8431 2.3736 1.6075 1.6075 1.1462 1.1462 0.9950 0.9950 0.9325 1.1981 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.90207144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27695186 PAW double counting = 3793.90836628 -3783.56655597 entropy T*S EENTRO = -0.05641175 eigenvalues EBANDS = -536.81552732 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34542484 eV energy without entropy = -101.28901309 energy(sigma->0) = -101.32662092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.2529270E-03 (-0.1381859E-05) number of electron 44.9999994 magnetization augmentation part 1.7655350 magnetization Broyden mixing: rms(total) = 0.31778E-03 rms(broyden)= 0.31763E-03 rms(prec ) = 0.41744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1241 8.2497 5.2209 2.9467 2.4571 2.0649 1.4995 1.1297 1.1297 1.1675 1.1675 0.9891 0.9891 1.0305 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.93376909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27772281 PAW double counting = 3794.01518328 -3783.67365282 entropy T*S EENTRO = -0.05641173 eigenvalues EBANDS = -536.78457371 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34567777 eV energy without entropy = -101.28926604 energy(sigma->0) = -101.32687386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1060935E-03 (-0.5080126E-06) number of electron 44.9999994 magnetization augmentation part 1.7655423 magnetization Broyden mixing: rms(total) = 0.16896E-03 rms(broyden)= 0.16874E-03 rms(prec ) = 0.25046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1015 8.3507 5.3586 2.9576 2.4261 2.1737 1.1441 1.1441 1.3302 1.3302 1.3375 0.9974 0.9974 1.0966 1.0966 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.92931880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27708491 PAW double counting = 3793.84165576 -3783.50011483 entropy T*S EENTRO = -0.05641177 eigenvalues EBANDS = -536.78850263 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34578386 eV energy without entropy = -101.28937209 energy(sigma->0) = -101.32697994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.7625332E-04 (-0.1966749E-06) number of electron 44.9999994 magnetization augmentation part 1.7655632 magnetization Broyden mixing: rms(total) = 0.10789E-03 rms(broyden)= 0.10780E-03 rms(prec ) = 0.15960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1716 8.6188 5.8272 3.5116 2.7234 2.2893 1.9749 1.1317 1.1317 1.3679 1.1798 1.1798 0.9962 0.9962 1.0783 0.9247 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.93308949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27680258 PAW double counting = 3793.88148309 -3783.53984449 entropy T*S EENTRO = -0.05641174 eigenvalues EBANDS = -536.78462356 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34586011 eV energy without entropy = -101.28944837 energy(sigma->0) = -101.32705620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.5098105E-04 (-0.1443482E-06) number of electron 44.9999994 magnetization augmentation part 1.7655658 magnetization Broyden mixing: rms(total) = 0.91672E-04 rms(broyden)= 0.91653E-04 rms(prec ) = 0.11381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1862 8.7440 6.2847 4.0597 2.7697 2.3663 2.0028 1.1332 1.1332 1.2502 1.2502 0.9941 0.9941 1.2294 1.1017 1.1017 1.1192 0.9091 0.9091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.94011040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27675223 PAW double counting = 3793.88503732 -3783.54338129 entropy T*S EENTRO = -0.05641175 eigenvalues EBANDS = -536.77762070 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34591109 eV energy without entropy = -101.28949934 energy(sigma->0) = -101.32710718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.1236351E-04 (-0.4224476E-07) number of electron 44.9999994 magnetization augmentation part 1.7655546 magnetization Broyden mixing: rms(total) = 0.93463E-04 rms(broyden)= 0.93412E-04 rms(prec ) = 0.10731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1968 8.7659 6.5398 4.2655 2.7517 2.4885 1.8438 1.8438 1.1182 1.1182 1.3697 1.3697 0.9993 0.9993 1.1930 1.1930 1.0392 1.0392 0.9400 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.94482894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27690933 PAW double counting = 3793.90610664 -3783.56446573 entropy T*S EENTRO = -0.05641177 eigenvalues EBANDS = -536.77305649 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34592346 eV energy without entropy = -101.28951169 energy(sigma->0) = -101.32711954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1170857E-04 (-0.3734229E-07) number of electron 44.9999994 magnetization augmentation part 1.7655505 magnetization Broyden mixing: rms(total) = 0.39260E-04 rms(broyden)= 0.39129E-04 rms(prec ) = 0.47124E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2271 8.9411 6.7732 4.7555 3.0240 2.7255 2.3368 1.9541 1.1116 1.1116 1.2128 1.2128 1.3429 0.9940 0.9940 1.1300 1.1300 1.0683 0.9391 0.9391 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.94863791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27699744 PAW double counting = 3793.88630524 -3783.54464947 entropy T*S EENTRO = -0.05641174 eigenvalues EBANDS = -536.76936222 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34593517 eV energy without entropy = -101.28952343 energy(sigma->0) = -101.32713125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.3881489E-05 (-0.1354793E-07) number of electron 44.9999994 magnetization augmentation part 1.7655505 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2710.80105679 -Hartree energ DENC = -4144.94858942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.27696017 PAW double counting = 3793.88487624 -3783.54321794 entropy T*S EENTRO = -0.05641175 eigenvalues EBANDS = -536.76937984 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34593905 eV energy without entropy = -101.28952730 energy(sigma->0) = -101.32713513 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -93.3504 2 -80.1474 3 -80.2436 4 -59.3188 5 -57.9625 6 -59.5163 7 -57.8137 8 -41.6097 9 -41.5879 10 -41.5995 11 -41.7335 12 -41.7961 13 -41.8233 14 -41.7538 15 -41.7743 16 -41.8552 17 -41.6227 18 -41.6234 19 -41.6745 20 -41.3326 E-fermi : -5.5612 XC(G=0): -0.5996 alpha+bet : -0.2554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1657 2.00000 2 -24.6868 2.00000 3 -17.5687 2.00000 4 -16.7822 2.00000 5 -16.5411 2.00000 6 -16.3943 2.00000 7 -12.7470 2.00000 8 -11.7131 2.00000 9 -10.8758 2.00000 10 -10.7695 2.00000 11 -10.4834 2.00000 12 -10.3911 2.00000 13 -10.0054 2.00000 14 -9.6180 2.00000 15 -9.4059 2.00000 16 -9.2551 2.00000 17 -8.7869 2.00000 18 -7.7862 2.00000 19 -7.3533 2.00000 20 -6.6459 2.00000 21 -6.3708 2.00000 22 -6.2578 2.00001 23 -5.5611 0.99999 24 -0.5296 -0.00000 25 -0.0894 0.00000 26 -0.0265 0.00000 27 0.2289 0.00000 28 0.3293 0.00000 29 0.3672 0.00000 30 0.4326 0.00000 31 0.5409 0.00000 32 0.7239 0.00000 33 0.7703 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 19.597 27.348 -0.005 0.007 0.006 -0.009 0.013 0.011 27.348 38.170 -0.006 0.010 0.008 -0.012 0.018 0.016 -0.005 -0.006 4.354 -0.000 0.001 8.122 -0.001 0.003 0.007 0.010 -0.000 4.349 0.001 -0.001 8.113 0.002 0.006 0.008 0.001 0.001 4.351 0.003 0.002 8.117 -0.009 -0.012 8.122 -0.001 0.003 15.160 -0.002 0.005 0.013 0.018 -0.001 8.113 0.002 -0.002 15.144 0.003 0.011 0.016 0.003 0.002 8.117 0.005 0.003 15.153 total augmentation occupancy for first ion, spin component: 1 10.329 -5.115 -0.952 0.634 0.807 0.409 -0.272 -0.357 -5.115 2.710 0.704 -0.501 -0.634 -0.278 0.194 0.254 -0.952 0.704 5.315 -0.110 0.243 -1.714 0.067 -0.163 0.634 -0.501 -0.110 4.505 0.170 0.067 -1.238 -0.114 0.807 -0.634 0.243 0.170 4.929 -0.164 -0.114 -1.512 0.409 -0.278 -1.714 0.067 -0.164 0.573 -0.030 0.078 -0.272 0.194 0.067 -1.238 -0.114 -0.030 0.357 0.053 -0.357 0.254 -0.163 -0.114 -1.512 0.078 0.053 0.485 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.68551 1.68551 1.68551 Ewald 683.15804 1130.10022 897.54234 95.18499 -284.99454 -122.85892 Hartree 1110.06867 1605.53918 1429.33863 87.73055 -210.65572 -90.03243 E(xc) -172.87887 -172.93409 -173.21679 0.05264 -0.17950 -0.09897 Local -2230.26885 -3175.38966 -2779.65654 -180.36773 487.39450 209.67826 n-local -65.53044 -67.79512 -65.54433 -1.60055 -1.31600 -1.74577 augment 8.01515 8.51220 8.56460 0.18886 0.53413 0.50169 Kinetic 663.35104 668.82435 680.35708 -1.63981 9.33432 4.29650 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3997399 -1.4574099 -0.9294932 -0.4510556 0.1171889 -0.2596541 in kB -0.8544020 -0.5188954 -0.3309362 -0.1605936 0.0417239 -0.0924471 external PRESSURE = -0.5680778 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 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 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.636E+02 -.583E+02 0.423E+02 -.658E+02 0.595E+02 -.445E+02 0.274E+01 -.142E+01 0.231E+01 0.397E-04 0.347E-03 -.158E-04 -.797E+02 -.183E+03 -.999E+02 0.734E+02 0.211E+03 0.118E+03 0.591E+01 -.275E+02 -.180E+02 -.695E-03 0.221E-03 -.269E-06 0.282E+02 0.170E+03 0.871E+02 -.204E+02 -.183E+03 -.115E+03 -.792E+01 0.130E+02 0.274E+02 0.207E-03 0.696E-03 -.571E-03 -.217E+03 0.437E+02 0.114E+02 0.223E+03 -.467E+02 -.124E+02 -.585E+01 0.266E+01 0.101E+01 -.291E-03 0.148E-03 0.376E-04 0.109E+03 -.976E+02 -.436E+02 -.107E+03 0.962E+02 0.425E+02 -.271E+01 0.125E+01 0.125E+01 0.113E-03 -.415E-04 -.697E-04 0.678E+02 0.141E+03 -.149E+03 -.695E+02 -.145E+03 0.154E+03 0.181E+01 0.324E+01 -.527E+01 -.531E-04 -.181E-04 0.226E-03 0.281E+02 -.140E+02 0.151E+03 -.277E+02 0.131E+02 -.148E+03 -.308E+00 0.125E+01 -.299E+01 0.127E-04 0.263E-04 0.165E-03 -.344E+02 0.692E+02 -.261E+01 0.339E+02 -.749E+02 0.297E+01 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0.491E-04 0.467E-04 -.683E+01 -.617E+02 0.432E+02 0.792E+01 0.666E+02 -.446E+02 -.112E+01 -.502E+01 0.128E+01 -.190E-04 -.793E-04 0.456E-04 -.333E+02 0.336E+02 0.587E+02 0.367E+02 -.368E+02 -.613E+02 -.343E+01 0.316E+01 0.267E+01 -.486E-04 0.503E-04 0.583E-04 0.615E+02 0.895E+01 0.462E+02 -.665E+02 -.101E+02 -.480E+02 0.502E+01 0.103E+01 0.175E+01 0.752E-04 0.217E-04 0.506E-04 -.190E+02 -.278E+02 0.559E+01 0.188E+02 0.278E+02 -.554E+01 0.228E-01 0.135E-01 -.239E-01 -.118E-04 -.302E-04 0.165E-05 ----------------------------------------------------------------------------------------------- 0.509E+01 0.591E+01 -.451E+01 0.213E-13 0.853E-13 -.799E-14 -.510E+01 -.591E+01 0.450E+01 -.512E-03 0.117E-02 -.313E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.00436 6.94189 7.24266 0.597692 -0.211325 0.097894 9.50307 7.46600 7.77619 -0.364895 0.354926 0.090973 7.82531 5.35086 7.64463 -0.065684 -0.233621 -0.241168 10.73173 6.81138 7.51466 0.236222 -0.301823 -0.023283 6.72118 8.01514 8.02065 -0.658588 -0.080010 0.110638 7.42657 4.69916 8.82701 0.030017 -0.194227 0.292249 7.92291 7.02098 5.40472 0.095103 0.295937 -0.371422 10.62049 5.71849 7.57208 -0.004721 -0.145639 0.077863 11.13243 7.04950 6.51658 -0.053964 0.128163 -0.056211 11.46848 7.12943 8.26725 -0.017565 0.025810 -0.006091 5.75384 7.91857 7.48328 0.264234 -0.070245 0.105646 6.53600 7.71361 9.06159 0.016019 0.085324 0.086538 6.97281 9.07558 8.01007 0.197079 0.266204 0.037770 7.34186 3.61837 8.63670 0.027738 0.003848 -0.123200 8.14526 4.82886 9.64975 0.197507 0.095026 0.033394 6.45265 5.04437 9.19231 -0.271291 0.163002 -0.004358 8.15432 8.07045 5.14557 -0.023639 -0.096201 -0.163300 8.63089 6.37297 4.86375 -0.082104 0.015632 0.121356 6.90317 6.81162 5.05623 -0.027265 -0.074316 -0.097662 10.95451 9.71776 6.89739 -0.091895 -0.026466 0.032373 ----------------------------------------------------------------------------------- total drift: -0.006387 0.001503 -0.011613 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -101.3459390481 eV energy without entropy= -101.2895272980 energy(sigma->0) = -101.32713513 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.1 % volume of typ 3: 0.2 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.677 0.976 0.333 1.985 2 1.240 2.926 0.012 4.178 3 1.234 2.951 0.012 4.197 4 0.667 1.456 0.042 2.164 5 0.672 1.514 0.017 2.203 6 0.665 1.460 0.043 2.168 7 0.672 1.512 0.017 2.201 8 0.167 0.002 0.000 0.170 9 0.167 0.002 0.000 0.169 10 0.167 0.002 0.000 0.169 11 0.160 0.002 0.000 0.162 12 0.162 0.002 0.000 0.164 13 0.163 0.002 0.000 0.165 14 0.167 0.002 0.000 0.169 15 0.167 0.002 0.000 0.170 16 0.168 0.002 0.000 0.171 17 0.161 0.002 0.000 0.163 18 0.161 0.002 0.000 0.163 19 0.162 0.002 0.000 0.164 20 0.098 0.000 0.000 0.098 -------------------------------------------------- tot 7.90 12.82 0.48 21.19 total amount of memory used by VASP MPI-rank0 254114. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1811. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 168.774 User time (sec): 154.851 System time (sec): 13.923 Elapsed time (sec): 169.625 Maximum memory used (kb): 840772. Average memory used (kb): N/A Minor page faults: 277305 Major page faults: 0 Voluntary context switches: 7622