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 2024.09.29 20:52:30 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 0.472 0.215 0.496- 5 1.63 6 1.64 2 0.563 0.450 0.398- 6 1.65 8 1.66 3 0.327 0.356 0.676- 7 1.64 5 1.66 4 0.368 0.589 0.539- 8 1.63 7 1.68 5 0.336 0.216 0.588- 9 1.48 10 1.48 1 1.63 3 1.66 6 0.604 0.298 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.294 0.517 0.671- 14 1.50 13 1.51 3 1.64 4 1.68 8 0.504 0.597 0.449- 17 1.49 16 1.53 4 1.63 2 1.66 9 0.343 0.106 0.686- 5 1.48 10 0.218 0.206 0.498- 5 1.48 11 0.658 0.226 0.326- 6 1.48 12 0.704 0.305 0.555- 6 1.49 13 0.144 0.531 0.663- 7 1.51 14 0.346 0.572 0.801- 7 1.50 15 0.321 0.888 0.415- 18 0.71 16 0.495 0.676 0.318- 8 1.53 17 0.608 0.665 0.531- 8 1.49 18 0.305 0.860 0.478- 15 0.71 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) 0.471530950 0.215347620 0.496221090 0.563346310 0.450093220 0.397765610 0.326727330 0.356184740 0.675931960 0.368017810 0.589452770 0.538704060 0.336388520 0.215977610 0.587783360 0.604143070 0.297519890 0.444373800 0.293549660 0.516755080 0.671120360 0.503765550 0.596839380 0.448724890 0.343358680 0.105809280 0.685935070 0.218308870 0.205913040 0.498415530 0.658206400 0.225965990 0.326128940 0.703764750 0.305363130 0.555131470 0.143780430 0.531298680 0.662571490 0.345993530 0.571847110 0.800681070 0.320906180 0.887616720 0.414592510 0.495371870 0.676069270 0.317911840 0.607781100 0.664594250 0.531205400 0.305145120 0.859870180 0.477859560 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) 0.47153095 0.21534762 0.49622109 0.56334631 0.45009322 0.39776561 0.32672733 0.35618474 0.67593196 0.36801781 0.58945277 0.53870406 0.33638852 0.21597761 0.58778336 0.60414307 0.29751989 0.44437380 0.29354966 0.51675508 0.67112036 0.50376555 0.59683938 0.44872489 0.34335868 0.10580928 0.68593507 0.21830887 0.20591304 0.49841553 0.65820640 0.22596599 0.32612894 0.70376475 0.30536313 0.55513147 0.14378043 0.53129868 0.66257149 0.34599353 0.57184711 0.80068107 0.32090618 0.88761672 0.41459251 0.49537187 0.67606927 0.31791184 0.60778110 0.66459425 0.53120540 0.30514512 0.85987018 0.47785956 position of ions in cartesian coordinates (Angst): 4.71530950 2.15347620 4.96221090 5.63346310 4.50093220 3.97765610 3.26727330 3.56184740 6.75931960 3.68017810 5.89452770 5.38704060 3.36388520 2.15977610 5.87783360 6.04143070 2.97519890 4.44373800 2.93549660 5.16755080 6.71120360 5.03765550 5.96839380 4.48724890 3.43358680 1.05809280 6.85935070 2.18308870 2.05913040 4.98415530 6.58206400 2.25965990 3.26128940 7.03764750 3.05363130 5.55131470 1.43780430 5.31298680 6.62571490 3.45993530 5.71847110 8.00681070 3.20906180 8.87616720 4.14592510 4.95371870 6.76069270 3.17911840 6.07781100 6.64594250 5.31205400 3.05145120 8.59870180 4.77859560 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1342 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3722948E+03 (-0.1427669E+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 = 1049.67329860 -Hartree energ DENC = -2843.20912008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93147350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932615 eigenvalues EBANDS = -266.84496741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.29482875 eV energy without entropy = 372.27550260 energy(sigma->0) = 372.28838670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3701623E+03 (-0.3577569E+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 = 1049.67329860 -Hartree energ DENC = -2843.20912008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93147350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00380334 eigenvalues EBANDS = -636.99177131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.13250204 eV energy without entropy = 2.12869870 energy(sigma->0) = 2.13123426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9889276E+02 (-0.9857040E+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 = 1049.67329860 -Hartree energ DENC = -2843.20912008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93147350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01280071 eigenvalues EBANDS = -735.89352854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76025782 eV energy without entropy = -96.77305853 energy(sigma->0) = -96.76452473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4295974E+01 (-0.4285670E+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 = 1049.67329860 -Hartree energ DENC = -2843.20912008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93147350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01356414 eigenvalues EBANDS = -740.19026576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05623161 eV energy without entropy = -101.06979575 energy(sigma->0) = -101.06075299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8445384E-01 (-0.8440331E-01) number of electron 49.9999958 magnetization augmentation part 2.6987974 magnetization Broyden mixing: rms(total) = 0.22542E+01 rms(broyden)= 0.22533E+01 rms(prec ) = 0.27605E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -2843.20912008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93147350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01344688 eigenvalues EBANDS = -740.27460234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14068545 eV energy without entropy = -101.15413233 energy(sigma->0) = -101.14516774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8663452E+01 (-0.3084045E+01) number of electron 49.9999960 magnetization augmentation part 2.1255692 magnetization Broyden mixing: rms(total) = 0.11781E+01 rms(broyden)= 0.11778E+01 rms(prec ) = 0.13118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 1.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -2944.37950869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76507795 PAW double counting = 3123.45401097 -3061.81951595 entropy T*S EENTRO = 0.01372799 eigenvalues EBANDS = -635.81947525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.47723320 eV energy without entropy = -92.49096119 energy(sigma->0) = -92.48180920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8687234E+00 (-0.1756970E+00) number of electron 49.9999961 magnetization augmentation part 2.0413823 magnetization Broyden mixing: rms(total) = 0.47670E+00 rms(broyden)= 0.47664E+00 rms(prec ) = 0.58103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1125 1.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -2969.87363033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.91085033 PAW double counting = 4776.26269181 -4714.73483048 entropy T*S EENTRO = 0.01301064 eigenvalues EBANDS = -611.49505157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60850981 eV energy without entropy = -91.62152045 energy(sigma->0) = -91.61284669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3761147E+00 (-0.5523773E-01) number of electron 49.9999962 magnetization augmentation part 2.0607327 magnetization Broyden mixing: rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00 rms(prec ) = 0.22128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.1894 1.1091 1.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -2985.18573444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21385725 PAW double counting = 5513.78737132 -5452.26846628 entropy T*S EENTRO = 0.01239241 eigenvalues EBANDS = -597.10026520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23239516 eV energy without entropy = -91.24478756 energy(sigma->0) = -91.23652596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7993546E-01 (-0.1320514E-01) number of electron 49.9999962 magnetization augmentation part 2.0620485 magnetization Broyden mixing: rms(total) = 0.42962E-01 rms(broyden)= 0.42939E-01 rms(prec ) = 0.85065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 2.3920 1.0908 1.0908 1.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3000.71161492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21390401 PAW double counting = 5801.76124183 -5740.29545528 entropy T*S EENTRO = 0.01225768 eigenvalues EBANDS = -582.44124281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15245970 eV energy without entropy = -91.16471738 energy(sigma->0) = -91.15654559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8186642E-02 (-0.3555247E-02) number of electron 49.9999962 magnetization augmentation part 2.0530825 magnetization Broyden mixing: rms(total) = 0.27834E-01 rms(broyden)= 0.27823E-01 rms(prec ) = 0.52358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 2.4700 2.4700 0.9598 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3009.55540849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56369372 PAW double counting = 5815.16025630 -5753.70711876 entropy T*S EENTRO = 0.01232858 eigenvalues EBANDS = -573.92647419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14427306 eV energy without entropy = -91.15660163 energy(sigma->0) = -91.14838258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4258286E-02 (-0.1135010E-02) number of electron 49.9999962 magnetization augmentation part 2.0596357 magnetization Broyden mixing: rms(total) = 0.14858E-01 rms(broyden)= 0.14850E-01 rms(prec ) = 0.30122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 2.5616 2.3577 0.9681 1.1613 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3011.66459442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51288020 PAW double counting = 5742.50745369 -5681.01227199 entropy T*S EENTRO = 0.01238659 eigenvalues EBANDS = -571.81283521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14853134 eV energy without entropy = -91.16091794 energy(sigma->0) = -91.15266021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2091972E-02 (-0.1726048E-03) number of electron 49.9999962 magnetization augmentation part 2.0583972 magnetization Broyden mixing: rms(total) = 0.96617E-02 rms(broyden)= 0.96610E-02 rms(prec ) = 0.20697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7437 3.3836 2.4553 2.0522 1.1601 1.1601 0.9311 1.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3013.82040480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59284066 PAW double counting = 5758.32996894 -5696.83667349 entropy T*S EENTRO = 0.01231604 eigenvalues EBANDS = -569.73712046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15062332 eV energy without entropy = -91.16293936 energy(sigma->0) = -91.15472866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4619988E-02 (-0.3276983E-03) number of electron 49.9999962 magnetization augmentation part 2.0562738 magnetization Broyden mixing: rms(total) = 0.69930E-02 rms(broyden)= 0.69873E-02 rms(prec ) = 0.11478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6641 3.6325 2.4345 2.1498 1.1206 1.1206 0.9424 0.9565 0.9565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.24547504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63398774 PAW double counting = 5760.16353384 -5698.66543909 entropy T*S EENTRO = 0.01223346 eigenvalues EBANDS = -567.36253400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15524330 eV energy without entropy = -91.16747676 energy(sigma->0) = -91.15932112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1296868E-02 (-0.5202029E-04) number of electron 49.9999962 magnetization augmentation part 2.0573418 magnetization Broyden mixing: rms(total) = 0.39137E-02 rms(broyden)= 0.39128E-02 rms(prec ) = 0.75509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 4.3713 2.5088 2.3112 1.1472 1.1472 0.9496 0.9496 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.33507926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62515993 PAW double counting = 5756.72229105 -5695.22216966 entropy T*S EENTRO = 0.01228993 eigenvalues EBANDS = -567.26748195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15654017 eV energy without entropy = -91.16883010 energy(sigma->0) = -91.16063682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.2731813E-02 (-0.7724694E-04) number of electron 49.9999962 magnetization augmentation part 2.0572165 magnetization Broyden mixing: rms(total) = 0.35925E-02 rms(broyden)= 0.35890E-02 rms(prec ) = 0.55447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 5.6399 2.7352 2.1605 1.6361 1.1231 1.1231 0.9391 0.9391 1.0269 1.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.73103026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62626453 PAW double counting = 5759.78858259 -5698.29048782 entropy T*S EENTRO = 0.01233556 eigenvalues EBANDS = -566.87338638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15927198 eV energy without entropy = -91.17160755 energy(sigma->0) = -91.16338384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1052978E-02 (-0.1195566E-04) number of electron 49.9999962 magnetization augmentation part 2.0569184 magnetization Broyden mixing: rms(total) = 0.23184E-02 rms(broyden)= 0.23181E-02 rms(prec ) = 0.35649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8581 6.1269 2.7135 2.4230 1.8664 1.0758 1.0758 1.1237 1.1237 0.9161 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.80765028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62311687 PAW double counting = 5758.43797596 -5696.94024381 entropy T*S EENTRO = 0.01231705 eigenvalues EBANDS = -566.79429055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16032496 eV energy without entropy = -91.17264202 energy(sigma->0) = -91.16443065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.9696600E-03 (-0.2114194E-04) number of electron 49.9999962 magnetization augmentation part 2.0570634 magnetization Broyden mixing: rms(total) = 0.13055E-02 rms(broyden)= 0.13029E-02 rms(prec ) = 0.20042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 6.9335 3.1805 2.4625 2.1348 1.0566 1.0566 1.1245 1.1245 1.2033 1.0457 1.0457 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.82818819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62190328 PAW double counting = 5758.85348604 -5697.35546312 entropy T*S EENTRO = 0.01229210 eigenvalues EBANDS = -566.77377454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16129462 eV energy without entropy = -91.17358673 energy(sigma->0) = -91.16539199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.4257005E-03 (-0.4237297E-05) number of electron 49.9999962 magnetization augmentation part 2.0571558 magnetization Broyden mixing: rms(total) = 0.12101E-02 rms(broyden)= 0.12100E-02 rms(prec ) = 0.15586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9527 7.2448 3.5872 2.6038 2.2099 1.0292 1.0292 1.4712 1.0710 1.0710 1.1140 1.1140 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.77493840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61831522 PAW double counting = 5758.31255276 -5696.81434945 entropy T*S EENTRO = 0.01229773 eigenvalues EBANDS = -566.82404798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16172032 eV energy without entropy = -91.17401805 energy(sigma->0) = -91.16581957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1197043E-03 (-0.1239185E-05) number of electron 49.9999962 magnetization augmentation part 2.0571754 magnetization Broyden mixing: rms(total) = 0.66795E-03 rms(broyden)= 0.66782E-03 rms(prec ) = 0.86948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0259 7.5715 4.2421 2.5926 2.3212 1.8909 1.0794 1.0794 1.1338 1.1338 1.1990 1.1990 0.9449 0.9449 1.0306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.77134027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61808139 PAW double counting = 5758.21893027 -5696.72055239 entropy T*S EENTRO = 0.01230378 eigenvalues EBANDS = -566.82771259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16184003 eV energy without entropy = -91.17414380 energy(sigma->0) = -91.16594129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.9140841E-04 (-0.2558907E-05) number of electron 49.9999962 magnetization augmentation part 2.0569966 magnetization Broyden mixing: rms(total) = 0.43895E-03 rms(broyden)= 0.43813E-03 rms(prec ) = 0.56857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9490 7.5758 4.3694 2.6509 2.4026 1.8894 1.0829 1.0829 1.1346 1.1346 1.0596 1.0596 1.0932 0.9452 0.9452 0.8094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.77620125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61896176 PAW double counting = 5758.80135419 -5697.30329340 entropy T*S EENTRO = 0.01231189 eigenvalues EBANDS = -566.82351442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16193144 eV energy without entropy = -91.17424333 energy(sigma->0) = -91.16603540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1015699E-04 (-0.2352759E-06) number of electron 49.9999962 magnetization augmentation part 2.0570165 magnetization Broyden mixing: rms(total) = 0.31652E-03 rms(broyden)= 0.31650E-03 rms(prec ) = 0.40166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 7.6909 4.5922 2.6027 2.6027 1.9978 1.3260 1.3260 1.1106 1.1106 1.2327 1.1265 1.1265 1.0206 1.0206 0.8944 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.76982644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61860336 PAW double counting = 5758.63412668 -5697.13596246 entropy T*S EENTRO = 0.01230809 eigenvalues EBANDS = -566.82964061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16194159 eV energy without entropy = -91.17424968 energy(sigma->0) = -91.16604429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.1571564E-04 (-0.5119646E-06) number of electron 49.9999962 magnetization augmentation part 2.0570898 magnetization Broyden mixing: rms(total) = 0.21034E-03 rms(broyden)= 0.20992E-03 rms(prec ) = 0.27109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9706 7.9020 4.8678 2.9307 2.6415 2.1153 1.7101 1.1524 1.1524 1.0524 1.0524 1.0808 1.0808 1.0468 1.0468 0.9150 0.8766 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.76490174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61832422 PAW double counting = 5758.38934464 -5696.89113478 entropy T*S EENTRO = 0.01230345 eigenvalues EBANDS = -566.83434289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16195731 eV energy without entropy = -91.17426076 energy(sigma->0) = -91.16605846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2022453E-05 (-0.7665430E-07) number of electron 49.9999962 magnetization augmentation part 2.0570898 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1049.67329860 -Hartree energ DENC = -3016.76864597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61855394 PAW double counting = 5758.47382651 -5696.97570126 entropy T*S EENTRO = 0.01230597 eigenvalues EBANDS = -566.83074830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16195933 eV energy without entropy = -91.17426530 energy(sigma->0) = -91.16606132 -------------------------------------------------------------------------------------------------------- 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 -79.7311 2 -79.6318 3 -79.7300 4 -79.9164 5 -93.1648 6 -93.1282 7 -93.3837 8 -93.1738 9 -39.7448 10 -39.7354 11 -39.6938 12 -39.6333 13 -39.7677 14 -39.7516 15 -40.7223 16 -39.4200 17 -39.4200 18 -40.7318 E-fermi : -5.6446 XC(G=0): -2.6070 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3123 2.00000 2 -23.8733 2.00000 3 -23.7187 2.00000 4 -23.2536 2.00000 5 -14.2710 2.00000 6 -13.1106 2.00000 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0.520E+00 0.720E+01 0.869E+01 0.623E-03 0.124E-03 -.141E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71531 2.15348 4.96221 0.178253 -0.053304 -0.121413 5.63346 4.50093 3.97766 -0.372912 0.175241 0.327723 3.26727 3.56185 6.75932 0.093155 -0.244634 -0.249373 3.68018 5.89453 5.38704 -0.823351 -0.526576 0.647558 3.36389 2.15978 5.87783 -0.098694 0.353301 0.294177 6.04143 2.97520 4.44374 -0.046518 0.096300 -0.011157 2.93550 5.16755 6.71120 0.102583 0.151110 -0.225006 5.03766 5.96839 4.48725 1.184586 0.327086 -0.925869 3.43359 1.05809 6.85935 -0.004166 -0.133818 0.048913 2.18309 2.05913 4.98416 -0.064830 -0.027588 -0.049725 6.58206 2.25966 3.26129 -0.009771 0.017076 -0.002458 7.03765 3.05363 5.55131 -0.012248 -0.016841 -0.003075 1.43780 5.31299 6.62571 0.376089 0.183732 -0.175864 3.45994 5.71847 8.00681 -0.027581 0.084353 -0.351227 3.20906 8.87617 4.14593 0.364409 0.691070 -1.489553 4.95372 6.76069 3.17912 -0.480291 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2.962 0.005 4.202 5 0.674 0.958 0.305 1.937 6 0.672 0.955 0.304 1.931 7 0.669 0.930 0.287 1.886 8 0.667 0.942 0.301 1.909 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.149 0.001 0.000 0.150 14 0.150 0.001 0.000 0.150 15 0.166 0.002 0.000 0.167 16 0.147 0.001 0.000 0.147 17 0.153 0.001 0.000 0.153 18 0.166 0.002 0.000 0.167 -------------------------------------------------- tot 9.17 15.66 1.22 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 165.652 User time (sec): 164.412 System time (sec): 1.240 Elapsed time (sec): 165.958 Maximum memory used (kb): 892088. Average memory used (kb): N/A Minor page faults: 155228 Major page faults: 0 Voluntary context switches: 3940