vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:27:51 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.466 0.250 0.488- 6 1.64 5 1.64 2 0.539 0.498 0.413- 6 1.63 8 1.64 3 0.298 0.352 0.678- 5 1.64 7 1.65 4 0.295 0.591 0.569- 18 0.97 7 1.65 5 0.326 0.230 0.572- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.590 0.346 0.443- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.257 0.508 0.706- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.558 0.661 0.398- 15 1.47 17 1.48 16 1.48 2 1.64 9 0.338 0.105 0.651- 5 1.48 10 0.215 0.220 0.472- 5 1.49 11 0.648 0.292 0.317- 6 1.49 12 0.691 0.345 0.553- 6 1.50 13 0.111 0.518 0.738- 7 1.49 14 0.342 0.555 0.820- 7 1.49 15 0.430 0.733 0.417- 8 1.47 16 0.608 0.691 0.262- 8 1.48 17 0.651 0.711 0.501- 8 1.48 18 0.246 0.666 0.533- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466007300 0.249844030 0.488234220 0.539294460 0.498437680 0.412712250 0.297931940 0.351503190 0.678048840 0.294762100 0.591088050 0.568837630 0.325812240 0.229834370 0.571604460 0.590275980 0.346422700 0.442721250 0.256913290 0.508393850 0.706228370 0.557537140 0.661232220 0.398144940 0.338396820 0.105460020 0.651399780 0.215184540 0.219651510 0.472127590 0.647952470 0.291603290 0.316814630 0.691342300 0.344733590 0.553120240 0.111310180 0.518402220 0.737846590 0.341883010 0.554581710 0.819682110 0.430113850 0.733020610 0.417104560 0.608317690 0.690989710 0.262442500 0.651404590 0.711135300 0.500763680 0.245646140 0.666183810 0.533224430 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46600730 0.24984403 0.48823422 0.53929446 0.49843768 0.41271225 0.29793194 0.35150319 0.67804884 0.29476210 0.59108805 0.56883763 0.32581224 0.22983437 0.57160446 0.59027598 0.34642270 0.44272125 0.25691329 0.50839385 0.70622837 0.55753714 0.66123222 0.39814494 0.33839682 0.10546002 0.65139978 0.21518454 0.21965151 0.47212759 0.64795247 0.29160329 0.31681463 0.69134230 0.34473359 0.55312024 0.11131018 0.51840222 0.73784659 0.34188301 0.55458171 0.81968211 0.43011385 0.73302061 0.41710456 0.60831769 0.69098971 0.26244250 0.65140459 0.71113530 0.50076368 0.24564614 0.66618381 0.53322443 position of ions in cartesian coordinates (Angst): 4.66007300 2.49844030 4.88234220 5.39294460 4.98437680 4.12712250 2.97931940 3.51503190 6.78048840 2.94762100 5.91088050 5.68837630 3.25812240 2.29834370 5.71604460 5.90275980 3.46422700 4.42721250 2.56913290 5.08393850 7.06228370 5.57537140 6.61232220 3.98144940 3.38396820 1.05460020 6.51399780 2.15184540 2.19651510 4.72127590 6.47952470 2.91603290 3.16814630 6.91342300 3.44733590 5.53120240 1.11310180 5.18402220 7.37846590 3.41883010 5.54581710 8.19682110 4.30113850 7.33020610 4.17104560 6.08317690 6.90989710 2.62442500 6.51404590 7.11135300 5.00763680 2.45646140 6.66183810 5.33224430 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3638641E+03 (-0.1435819E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2743.80857343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95487137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00111789 eigenvalues EBANDS = -275.85538191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.86413628 eV energy without entropy = 363.86301839 energy(sigma->0) = 363.86376365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3627080E+03 (-0.3498315E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2743.80857343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95487137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00372437 eigenvalues EBANDS = -638.56596505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.15615962 eV energy without entropy = 1.15243525 energy(sigma->0) = 1.15491816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9717685E+02 (-0.9687630E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2743.80857343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95487137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02166782 eigenvalues EBANDS = -735.76075991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02069180 eV energy without entropy = -96.04235962 energy(sigma->0) = -96.02791440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4236483E+01 (-0.4226900E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2743.80857343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95487137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02631590 eigenvalues EBANDS = -740.00189132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25717512 eV energy without entropy = -100.28349103 energy(sigma->0) = -100.26594709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8026799E-01 (-0.8023198E-01) number of electron 50.0000129 magnetization augmentation part 2.6853750 magnetization Broyden mixing: rms(total) = 0.22354E+01 rms(broyden)= 0.22344E+01 rms(prec ) = 0.27494E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2743.80857343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95487137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02608786 eigenvalues EBANDS = -740.08193127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33744311 eV energy without entropy = -100.36353097 energy(sigma->0) = -100.34613907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) : 0.8713933E+01 (-0.3097342E+01) number of electron 50.0000108 magnetization augmentation part 2.1223066 magnetization Broyden mixing: rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 1.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2848.07832873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.70392824 PAW double counting = 3117.13860509 -3055.57987598 entropy T*S EENTRO = 0.02601451 eigenvalues EBANDS = -632.31628879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62351009 eV energy without entropy = -91.64952460 energy(sigma->0) = -91.63218160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8704960E+00 (-0.1777750E+00) number of electron 50.0000106 magnetization augmentation part 2.0376160 magnetization Broyden mixing: rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00 rms(prec ) = 0.59392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.1310 1.4195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2875.29111035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.82487447 PAW double counting = 4748.77725302 -4687.34621641 entropy T*S EENTRO = 0.02602173 eigenvalues EBANDS = -606.22627212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75301411 eV energy without entropy = -90.77903584 energy(sigma->0) = -90.76168802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4114239E+00 (-0.5740439E-01) number of electron 50.0000107 magnetization augmentation part 2.0586870 magnetization Broyden mixing: rms(total) = 0.16329E+00 rms(broyden)= 0.16327E+00 rms(prec ) = 0.22985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.1778 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2891.59851255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12009383 PAW double counting = 5494.08601120 -5432.67052084 entropy T*S EENTRO = 0.02502342 eigenvalues EBANDS = -590.78612081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34159018 eV energy without entropy = -90.36661359 energy(sigma->0) = -90.34993131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9440745E-01 (-0.1284331E-01) number of electron 50.0000106 magnetization augmentation part 2.0624927 magnetization Broyden mixing: rms(total) = 0.45617E-01 rms(broyden)= 0.45585E-01 rms(prec ) = 0.94302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 2.3015 1.0830 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2907.68173824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11327283 PAW double counting = 5786.02799744 -5724.66549026 entropy T*S EENTRO = 0.02640410 eigenvalues EBANDS = -575.55006416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24718273 eV energy without entropy = -90.27358683 energy(sigma->0) = -90.25598409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9120389E-02 (-0.3538639E-02) number of electron 50.0000106 magnetization augmentation part 2.0542805 magnetization Broyden mixing: rms(total) = 0.32469E-01 rms(broyden)= 0.32457E-01 rms(prec ) = 0.64409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 2.1274 1.9620 0.8814 1.0946 1.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2914.57875361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40503470 PAW double counting = 5818.23958432 -5756.88929218 entropy T*S EENTRO = 0.02569448 eigenvalues EBANDS = -568.92276560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23806234 eV energy without entropy = -90.26375682 energy(sigma->0) = -90.24662716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2645599E-02 (-0.7200254E-03) number of electron 50.0000106 magnetization augmentation part 2.0548682 magnetization Broyden mixing: rms(total) = 0.16104E-01 rms(broyden)= 0.16089E-01 rms(prec ) = 0.40837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.5336 2.3131 0.9846 0.9846 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2917.95798621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46062868 PAW double counting = 5785.70602067 -5724.32904032 entropy T*S EENTRO = 0.02505654 eigenvalues EBANDS = -565.62782285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24070794 eV energy without entropy = -90.26576448 energy(sigma->0) = -90.24906012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2672544E-02 (-0.2481586E-03) number of electron 50.0000106 magnetization augmentation part 2.0547415 magnetization Broyden mixing: rms(total) = 0.10766E-01 rms(broyden)= 0.10751E-01 rms(prec ) = 0.25715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.6445 2.6445 1.1844 1.1844 0.9941 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2921.04875986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54564077 PAW double counting = 5777.32970724 -5715.94186138 entropy T*S EENTRO = 0.02599120 eigenvalues EBANDS = -562.63653402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24338048 eV energy without entropy = -90.26937169 energy(sigma->0) = -90.25204422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4175004E-02 (-0.2097307E-03) number of electron 50.0000106 magnetization augmentation part 2.0569062 magnetization Broyden mixing: rms(total) = 0.97394E-02 rms(broyden)= 0.97371E-02 rms(prec ) = 0.17688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 3.2749 2.2237 2.2237 1.1456 1.1456 0.9642 0.8701 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2922.28944591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53236377 PAW double counting = 5755.49845522 -5694.09442033 entropy T*S EENTRO = 0.02559375 eigenvalues EBANDS = -561.40253754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24755549 eV energy without entropy = -90.27314923 energy(sigma->0) = -90.25608673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4095535E-02 (-0.1605455E-03) number of electron 50.0000106 magnetization augmentation part 2.0549904 magnetization Broyden mixing: rms(total) = 0.41285E-02 rms(broyden)= 0.41260E-02 rms(prec ) = 0.86130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6887 4.5755 2.6022 2.1851 1.1260 1.1260 0.9492 0.9492 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.08611033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58304645 PAW double counting = 5769.09264606 -5707.69301370 entropy T*S EENTRO = 0.02566062 eigenvalues EBANDS = -559.65631568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25165102 eV energy without entropy = -90.27731164 energy(sigma->0) = -90.26020456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1735733E-02 (-0.3082324E-04) number of electron 50.0000106 magnetization augmentation part 2.0548123 magnetization Broyden mixing: rms(total) = 0.37744E-02 rms(broyden)= 0.37736E-02 rms(prec ) = 0.64825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 4.8535 2.5063 2.5063 1.1670 1.1670 0.9518 1.0546 1.0546 0.8492 0.8492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.29378251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57131625 PAW double counting = 5763.34276964 -5701.94142920 entropy T*S EENTRO = 0.02568933 eigenvalues EBANDS = -559.44038582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25338675 eV energy without entropy = -90.27907608 energy(sigma->0) = -90.26194986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.2226078E-02 (-0.5131989E-04) number of electron 50.0000106 magnetization augmentation part 2.0553220 magnetization Broyden mixing: rms(total) = 0.29798E-02 rms(broyden)= 0.29778E-02 rms(prec ) = 0.45410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7349 5.6551 2.7280 2.2613 1.6574 0.9377 1.0587 1.0587 1.0008 1.0008 0.8628 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.45864432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57018388 PAW double counting = 5763.93222136 -5702.53087325 entropy T*S EENTRO = 0.02573467 eigenvalues EBANDS = -559.27667073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25561283 eV energy without entropy = -90.28134750 energy(sigma->0) = -90.26419106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.8101421E-03 (-0.1134167E-04) number of electron 50.0000106 magnetization augmentation part 2.0555196 magnetization Broyden mixing: rms(total) = 0.26490E-02 rms(broyden)= 0.26486E-02 rms(prec ) = 0.36660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8008 6.3174 3.0793 2.3995 2.1211 1.1354 1.1354 0.9775 0.9190 0.8532 0.8532 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.35017338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55964263 PAW double counting = 5760.48164106 -5699.07990680 entropy T*S EENTRO = 0.02569975 eigenvalues EBANDS = -559.37576179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25642297 eV energy without entropy = -90.28212272 energy(sigma->0) = -90.26498956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.5176807E-03 (-0.9232072E-05) number of electron 50.0000106 magnetization augmentation part 2.0555693 magnetization Broyden mixing: rms(total) = 0.11116E-02 rms(broyden)= 0.11109E-02 rms(prec ) = 0.16081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8997 6.9114 3.6540 2.5871 1.9652 1.7612 1.0080 1.0080 1.1203 1.1203 0.9259 0.9259 0.8543 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.37545279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55871442 PAW double counting = 5761.91570832 -5700.51400767 entropy T*S EENTRO = 0.02570909 eigenvalues EBANDS = -559.35004758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25694065 eV energy without entropy = -90.28264974 energy(sigma->0) = -90.26551035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3384453E-03 (-0.6527467E-05) number of electron 50.0000106 magnetization augmentation part 2.0551364 magnetization Broyden mixing: rms(total) = 0.79211E-03 rms(broyden)= 0.79105E-03 rms(prec ) = 0.10320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 7.2912 4.0327 2.6089 2.4273 1.7344 0.9762 0.9762 1.1228 1.1228 0.8557 0.8557 1.1096 0.8842 0.8842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.40134359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56112378 PAW double counting = 5764.02510173 -5702.62393349 entropy T*S EENTRO = 0.02569811 eigenvalues EBANDS = -559.32636119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25727910 eV energy without entropy = -90.28297721 energy(sigma->0) = -90.26584513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.9594835E-04 (-0.9108793E-06) number of electron 50.0000106 magnetization augmentation part 2.0551911 magnetization Broyden mixing: rms(total) = 0.70398E-03 rms(broyden)= 0.70389E-03 rms(prec ) = 0.88543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9467 7.5295 4.4166 2.6260 2.6260 1.6097 1.6097 1.0326 1.0326 1.1217 1.1217 0.8574 0.8574 1.0014 0.8791 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.36173476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55891000 PAW double counting = 5763.11443995 -5701.71282295 entropy T*S EENTRO = 0.02569419 eigenvalues EBANDS = -559.36429702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25737505 eV energy without entropy = -90.28306923 energy(sigma->0) = -90.26593978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4080092E-04 (-0.8848418E-06) number of electron 50.0000106 magnetization augmentation part 2.0553114 magnetization Broyden mixing: rms(total) = 0.30977E-03 rms(broyden)= 0.30954E-03 rms(prec ) = 0.40618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9443 7.6320 4.6319 2.7913 2.6372 2.0062 1.4406 1.0116 1.0116 1.1634 1.1634 1.0614 1.0614 0.8576 0.8576 0.9115 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.35099992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55832365 PAW double counting = 5762.21611689 -5700.81422933 entropy T*S EENTRO = 0.02569243 eigenvalues EBANDS = -559.37475512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25741585 eV energy without entropy = -90.28310828 energy(sigma->0) = -90.26597999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1337614E-04 (-0.5582093E-06) number of electron 50.0000106 magnetization augmentation part 2.0552833 magnetization Broyden mixing: rms(total) = 0.25148E-03 rms(broyden)= 0.25119E-03 rms(prec ) = 0.30770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9144 7.7232 4.7944 2.8068 2.5794 2.0824 1.4766 1.0255 1.0255 1.2573 1.2573 1.1057 1.1057 0.8577 0.8577 0.8980 0.8980 0.7940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.36291362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55914061 PAW double counting = 5762.29237883 -5700.89066122 entropy T*S EENTRO = 0.02569498 eigenvalues EBANDS = -559.36350436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25742922 eV energy without entropy = -90.28312420 energy(sigma->0) = -90.26599422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2036794E-05 (-0.1133538E-06) number of electron 50.0000106 magnetization augmentation part 2.0552833 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 950.84728436 -Hartree energ DENC = -2924.36544807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55923653 PAW double counting = 5762.41523886 -5701.01355656 entropy T*S EENTRO = 0.02569726 eigenvalues EBANDS = -559.36103483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25743126 eV energy without entropy = -90.28312852 energy(sigma->0) = -90.26599701 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6575 2 -79.6087 3 -79.5366 4 -79.5518 5 -93.0619 6 -93.0724 7 -92.9190 8 -92.5939 9 -39.6129 10 -39.6062 11 -39.5932 12 -39.5985 13 -39.4827 14 -39.3688 15 -39.6348 16 -39.6099 17 -39.6360 18 -44.0217 E-fermi : -5.6876 XC(G=0): -2.6506 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1649 2.00000 2 -23.9249 2.00000 3 -23.5764 2.00000 4 -23.2572 2.00000 5 -14.0841 2.00000 6 -13.4208 2.00000 7 -12.6201 2.00000 8 -11.5190 2.00000 9 -10.4499 2.00000 10 -9.8389 2.00000 11 -9.3332 2.00000 12 -9.2471 2.00000 13 -8.8308 2.00000 14 -8.7281 2.00000 15 -8.3504 2.00000 16 -8.0742 2.00000 17 -7.8252 2.00000 18 -7.2380 2.00000 19 -7.1698 2.00000 20 -7.0073 2.00000 21 -6.7087 2.00000 22 -6.3794 2.00001 23 -6.1897 2.00221 24 -5.8975 2.05905 25 -5.8325 1.93622 26 -0.0471 0.00000 27 0.2144 0.00000 28 0.5161 0.00000 29 0.6516 0.00000 30 0.9501 0.00000 31 1.1858 0.00000 32 1.4054 0.00000 33 1.5257 0.00000 34 1.6095 0.00000 35 1.7937 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1654 2.00000 2 -23.9254 2.00000 3 -23.5768 2.00000 4 -23.2578 2.00000 5 -14.0843 2.00000 6 -13.4211 2.00000 7 -12.6205 2.00000 8 -11.5198 2.00000 9 -10.4489 2.00000 10 -9.8394 2.00000 11 -9.3365 2.00000 12 -9.2469 2.00000 13 -8.8306 2.00000 14 -8.7273 2.00000 15 -8.3508 2.00000 16 -8.0753 2.00000 17 -7.8260 2.00000 18 -7.2380 2.00000 19 -7.1705 2.00000 20 -7.0093 2.00000 21 -6.7093 2.00000 22 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-.176E+02 0.296E+02 0.741E+01 0.489E-03 -.209E-02 -.305E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66007 2.49844 4.88234 -0.063849 0.059699 -0.004134 5.39294 4.98438 4.12712 0.015078 -0.018268 0.001666 2.97932 3.51503 6.78049 -0.016303 -0.046166 -0.036652 2.94762 5.91088 5.68838 0.034440 -0.029761 0.010784 3.25812 2.29834 5.71604 0.008830 0.108097 0.049032 5.90276 3.46423 4.42721 0.109823 -0.065395 -0.003290 2.56913 5.08394 7.06228 0.002057 -0.092321 0.045139 5.57537 6.61232 3.98145 -0.045796 -0.096862 0.034191 3.38397 1.05460 6.51400 0.002890 -0.077133 0.014991 2.15185 2.19652 4.72128 -0.009623 0.036408 0.023540 6.47952 2.91603 3.16815 -0.028593 -0.060564 0.029948 6.91342 3.44734 5.53120 -0.037857 0.094400 -0.062045 1.11310 5.18402 7.37847 0.042256 0.005561 -0.010025 3.41883 5.54582 8.19682 -0.079260 -0.019047 -0.042364 4.30114 7.33021 4.17105 -0.181144 0.077706 -0.119878 6.08318 6.90990 2.62442 0.151390 0.045032 -0.211409 6.51405 7.11135 5.00764 0.251733 0.062345 0.161157 2.45646 6.66184 5.33224 -0.156074 0.016267 0.119348 ----------------------------------------------------------------------------------- total drift: 0.015785 -0.009928 0.004839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2574312605 eV energy without entropy= -90.2831285228 energy(sigma->0) = -90.26599701 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.216 2 1.231 2.983 0.004 4.219 3 1.234 2.978 0.005 4.216 4 1.240 2.964 0.010 4.214 5 0.670 0.955 0.308 1.933 6 0.668 0.958 0.314 1.940 7 0.672 0.958 0.301 1.931 8 0.688 0.989 0.209 1.886 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.154 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.731 User time (sec): 161.356 System time (sec): 1.375 Elapsed time (sec): 162.917 Maximum memory used (kb): 896264. Average memory used (kb): N/A Minor page faults: 165662 Major page faults: 0 Voluntary context switches: 3870