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 08:46:50 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 0.462 0.260 0.480- 5 1.64 6 1.64 2 0.554 0.478 0.350- 6 1.64 8 1.65 3 0.322 0.369 0.684- 5 1.64 7 1.65 4 0.272 0.632 0.621- 18 0.97 7 1.65 5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.540 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.332 0.119 0.644- 5 1.48 10 0.208 0.258 0.483- 5 1.49 11 0.662 0.251 0.327- 6 1.48 12 0.683 0.372 0.542- 6 1.49 13 0.107 0.494 0.746- 7 1.48 14 0.321 0.547 0.861- 7 1.49 15 0.408 0.682 0.305- 8 1.49 16 0.650 0.706 0.281- 8 1.49 17 0.552 0.687 0.501- 8 1.50 18 0.359 0.676 0.616- 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) 0.462229540 0.259774690 0.479887680 0.554499720 0.478109230 0.349602940 0.321760420 0.368915390 0.684000110 0.272227140 0.631651920 0.621205530 0.327348530 0.249097380 0.572056400 0.595316230 0.339034990 0.426326750 0.254077370 0.511243730 0.732745000 0.540467160 0.641883770 0.358649040 0.332306250 0.119271180 0.643882850 0.208323480 0.257718030 0.483162580 0.662170660 0.251311020 0.327126680 0.682912680 0.371829670 0.542399990 0.107346270 0.494251220 0.746135750 0.320614410 0.547046470 0.861016820 0.407703020 0.682268580 0.304759280 0.650209840 0.705649950 0.280823910 0.551968040 0.687389130 0.501216530 0.358605150 0.676071330 0.616060060 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) 0.46222954 0.25977469 0.47988768 0.55449972 0.47810923 0.34960294 0.32176042 0.36891539 0.68400011 0.27222714 0.63165192 0.62120553 0.32734853 0.24909738 0.57205640 0.59531623 0.33903499 0.42632675 0.25407737 0.51124373 0.73274500 0.54046716 0.64188377 0.35864904 0.33230625 0.11927118 0.64388285 0.20832348 0.25771803 0.48316258 0.66217066 0.25131102 0.32712668 0.68291268 0.37182967 0.54239999 0.10734627 0.49425122 0.74613575 0.32061441 0.54704647 0.86101682 0.40770302 0.68226858 0.30475928 0.65020984 0.70564995 0.28082391 0.55196804 0.68738913 0.50121653 0.35860515 0.67607133 0.61606006 position of ions in cartesian coordinates (Angst): 4.62229540 2.59774690 4.79887680 5.54499720 4.78109230 3.49602940 3.21760420 3.68915390 6.84000110 2.72227140 6.31651920 6.21205530 3.27348530 2.49097380 5.72056400 5.95316230 3.39034990 4.26326750 2.54077370 5.11243730 7.32745000 5.40467160 6.41883770 3.58649040 3.32306250 1.19271180 6.43882850 2.08323480 2.57718030 4.83162580 6.62170660 2.51311020 3.27126680 6.82912680 3.71829670 5.42399990 1.07346270 4.94251220 7.46135750 3.20614410 5.47046470 8.61016820 4.07703020 6.82268580 3.04759280 6.50209840 7.05649950 2.80823910 5.51968040 6.87389130 5.01216530 3.58605150 6.76071330 6.16060060 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4068 (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 : 632 total energy-change (2. order) : 0.3628503E+03 (-0.1433138E+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 = 838.25060739 -Hartree energ DENC = -2632.57038203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85856273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00963197 eigenvalues EBANDS = -275.42294341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.85029464 eV energy without entropy = 362.84066267 energy(sigma->0) = 362.84708398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.3588738E+03 (-0.3447422E+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 = 838.25060739 -Hartree energ DENC = -2632.57038203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85856273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00163453 eigenvalues EBANDS = -634.28872913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.97651148 eV energy without entropy = 3.97487695 energy(sigma->0) = 3.97596664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9945336E+02 (-0.9909803E+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 = 838.25060739 -Hartree energ DENC = -2632.57038203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85856273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02215247 eigenvalues EBANDS = -733.76261099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47685244 eV energy without entropy = -95.49900491 energy(sigma->0) = -95.48423659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4763841E+01 (-0.4750856E+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 = 838.25060739 -Hartree energ DENC = -2632.57038203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85856273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03086409 eigenvalues EBANDS = -738.53516381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24069364 eV energy without entropy = -100.27155773 energy(sigma->0) = -100.25098167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9296390E-01 (-0.9292566E-01) number of electron 50.0000153 magnetization augmentation part 2.6707647 magnetization Broyden mixing: rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01 rms(prec ) = 0.27333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2632.57038203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85856273 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03042848 eigenvalues EBANDS = -738.62769210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33365754 eV energy without entropy = -100.36408602 energy(sigma->0) = -100.34380037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8628234E+01 (-0.3093298E+01) number of electron 50.0000129 magnetization augmentation part 2.1076741 magnetization Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01 rms(prec ) = 0.13024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2735.60832744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63026472 PAW double counting = 3107.46657651 -3045.88045816 entropy T*S EENTRO = 0.01997053 eigenvalues EBANDS = -632.21920794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70542320 eV energy without entropy = -91.72539373 energy(sigma->0) = -91.71208004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8110252E+00 (-0.1831871E+00) number of electron 50.0000127 magnetization augmentation part 2.0207836 magnetization Broyden mixing: rms(total) = 0.48425E+00 rms(broyden)= 0.48418E+00 rms(prec ) = 0.58987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 1.1405 1.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2761.73571858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71995183 PAW double counting = 4736.17642205 -4674.69966326 entropy T*S EENTRO = 0.01851431 eigenvalues EBANDS = -607.25966297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89439804 eV energy without entropy = -90.91291234 energy(sigma->0) = -90.90056947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3788277E+00 (-0.5556313E-01) number of electron 50.0000128 magnetization augmentation part 2.0442062 magnetization Broyden mixing: rms(total) = 0.16807E+00 rms(broyden)= 0.16805E+00 rms(prec ) = 0.22780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2071 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2776.62089438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95787122 PAW double counting = 5451.38668624 -5389.91088641 entropy T*S EENTRO = 0.01764020 eigenvalues EBANDS = -593.23174580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51557035 eV energy without entropy = -90.53321055 energy(sigma->0) = -90.52145042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8391696E-01 (-0.1354932E-01) number of electron 50.0000128 magnetization augmentation part 2.0473662 magnetization Broyden mixing: rms(total) = 0.42610E-01 rms(broyden)= 0.42587E-01 rms(prec ) = 0.84103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 2.3791 1.1079 1.1079 1.5094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2792.57890083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99283200 PAW double counting = 5763.91957817 -5702.49959859 entropy T*S EENTRO = 0.01708903 eigenvalues EBANDS = -578.16841175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43165339 eV energy without entropy = -90.44874242 energy(sigma->0) = -90.43734973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4880274E-02 (-0.4552432E-02) number of electron 50.0000127 magnetization augmentation part 2.0363229 magnetization Broyden mixing: rms(total) = 0.31621E-01 rms(broyden)= 0.31607E-01 rms(prec ) = 0.53474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.2876 2.2876 0.9100 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2801.26830016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36162329 PAW double counting = 5801.10745662 -5739.70116298 entropy T*S EENTRO = 0.01690258 eigenvalues EBANDS = -569.82905105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42677311 eV energy without entropy = -90.44367570 energy(sigma->0) = -90.43240731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3786274E-02 (-0.6486008E-03) number of electron 50.0000128 magnetization augmentation part 2.0385827 magnetization Broyden mixing: rms(total) = 0.13853E-01 rms(broyden)= 0.13851E-01 rms(prec ) = 0.32101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 2.6742 1.9550 1.0400 1.1551 1.2326 1.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2802.18399801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31113561 PAW double counting = 5749.20617215 -5687.76705162 entropy T*S EENTRO = 0.01659079 eigenvalues EBANDS = -568.89916689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43055939 eV energy without entropy = -90.44715018 energy(sigma->0) = -90.43608965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3594114E-02 (-0.7175880E-03) number of electron 50.0000128 magnetization augmentation part 2.0433504 magnetization Broyden mixing: rms(total) = 0.13125E-01 rms(broyden)= 0.13114E-01 rms(prec ) = 0.23136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.6075 2.6075 0.9527 1.1235 1.1235 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2804.51181518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37793127 PAW double counting = 5746.12520900 -5684.67267451 entropy T*S EENTRO = 0.01618798 eigenvalues EBANDS = -566.65475064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43415350 eV energy without entropy = -90.45034148 energy(sigma->0) = -90.43954949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2590916E-02 (-0.1637756E-03) number of electron 50.0000128 magnetization augmentation part 2.0417560 magnetization Broyden mixing: rms(total) = 0.74518E-02 rms(broyden)= 0.74504E-02 rms(prec ) = 0.14479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6474 3.3165 2.5638 2.0167 0.9286 1.0878 1.0878 1.0890 1.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2805.42399718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36880758 PAW double counting = 5728.69985679 -5667.24591008 entropy T*S EENTRO = 0.01622988 eigenvalues EBANDS = -565.73749000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43674442 eV energy without entropy = -90.45297430 energy(sigma->0) = -90.44215438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3022110E-02 (-0.1301428E-03) number of electron 50.0000128 magnetization augmentation part 2.0405135 magnetization Broyden mixing: rms(total) = 0.58625E-02 rms(broyden)= 0.58595E-02 rms(prec ) = 0.91992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 4.4288 2.4753 2.3566 1.1385 1.1385 1.0536 0.9021 0.9830 0.9830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2806.81226085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40145082 PAW double counting = 5737.70588480 -5676.25237831 entropy T*S EENTRO = 0.01612547 eigenvalues EBANDS = -564.38434705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43976653 eV energy without entropy = -90.45589200 energy(sigma->0) = -90.44514169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1960006E-02 (-0.3747325E-04) number of electron 50.0000127 magnetization augmentation part 2.0393985 magnetization Broyden mixing: rms(total) = 0.46579E-02 rms(broyden)= 0.46567E-02 rms(prec ) = 0.68277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7771 5.1748 2.6361 2.3850 1.4540 1.0709 1.0709 1.0737 1.0737 0.9158 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.34627027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41658992 PAW double counting = 5742.76037181 -5681.31010809 entropy T*S EENTRO = 0.01602307 eigenvalues EBANDS = -563.86409156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44172653 eV energy without entropy = -90.45774960 energy(sigma->0) = -90.44706756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1478213E-02 (-0.8353565E-04) number of electron 50.0000128 magnetization augmentation part 2.0414101 magnetization Broyden mixing: rms(total) = 0.35359E-02 rms(broyden)= 0.35315E-02 rms(prec ) = 0.48916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8880 6.1276 3.0375 2.5671 1.8551 1.0189 1.0189 1.1312 1.1312 1.0623 0.9417 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.26527469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40108894 PAW double counting = 5737.17995495 -5675.72510636 entropy T*S EENTRO = 0.01596355 eigenvalues EBANDS = -563.93558972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44320475 eV energy without entropy = -90.45916829 energy(sigma->0) = -90.44852593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7091953E-03 (-0.1240906E-04) number of electron 50.0000128 magnetization augmentation part 2.0414417 magnetization Broyden mixing: rms(total) = 0.26927E-02 rms(broyden)= 0.26925E-02 rms(prec ) = 0.34028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8751 6.5198 3.1158 2.5023 2.1442 1.0336 1.0336 1.1420 1.1420 1.0579 0.8954 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.30782610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39979333 PAW double counting = 5738.66131875 -5677.20654728 entropy T*S EENTRO = 0.01599919 eigenvalues EBANDS = -563.89241042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44391394 eV energy without entropy = -90.45991313 energy(sigma->0) = -90.44924701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2580614E-03 (-0.1145240E-04) number of electron 50.0000128 magnetization augmentation part 2.0411144 magnetization Broyden mixing: rms(total) = 0.93974E-03 rms(broyden)= 0.93754E-03 rms(prec ) = 0.12765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9457 6.9995 3.4849 2.4710 2.4710 1.6855 1.0509 1.0509 1.1562 1.1562 1.0058 1.0058 0.8784 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.27896933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39778457 PAW double counting = 5739.34369055 -5677.88875325 entropy T*S EENTRO = 0.01601105 eigenvalues EBANDS = -563.91969417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44417200 eV energy without entropy = -90.46018305 energy(sigma->0) = -90.44950902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.1637260E-03 (-0.3079839E-05) number of electron 50.0000128 magnetization augmentation part 2.0407660 magnetization Broyden mixing: rms(total) = 0.58094E-03 rms(broyden)= 0.58030E-03 rms(prec ) = 0.74065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9496 7.2502 4.0818 2.7074 2.2658 1.8357 1.0327 1.0327 1.1314 1.1314 1.0822 1.0822 0.9625 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.30050703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39969038 PAW double counting = 5741.13870338 -5679.68439240 entropy T*S EENTRO = 0.01600100 eigenvalues EBANDS = -563.89958963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44433573 eV energy without entropy = -90.46033673 energy(sigma->0) = -90.44966939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2982300E-04 (-0.5287402E-06) number of electron 50.0000128 magnetization augmentation part 2.0406895 magnetization Broyden mixing: rms(total) = 0.75881E-03 rms(broyden)= 0.75873E-03 rms(prec ) = 0.93044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 7.5218 4.1731 2.5954 1.9909 1.9909 1.0612 1.0612 1.4240 1.1954 1.1954 1.1252 1.1252 0.8748 0.8514 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.30760180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40021992 PAW double counting = 5741.28978425 -5679.83560671 entropy T*S EENTRO = 0.01600951 eigenvalues EBANDS = -563.89292929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44436555 eV energy without entropy = -90.46037506 energy(sigma->0) = -90.44970205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.2979279E-04 (-0.5007008E-06) number of electron 50.0000128 magnetization augmentation part 2.0407169 magnetization Broyden mixing: rms(total) = 0.49591E-03 rms(broyden)= 0.49584E-03 rms(prec ) = 0.63245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9533 7.6375 4.5558 2.7504 2.7504 2.1337 1.5180 1.0397 1.0397 1.0771 1.0771 1.0886 1.0886 0.8846 0.8846 0.8947 0.8323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.29576152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39975899 PAW double counting = 5740.12348573 -5678.66936870 entropy T*S EENTRO = 0.01600827 eigenvalues EBANDS = -563.90427670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44439534 eV energy without entropy = -90.46040361 energy(sigma->0) = -90.44973143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1234244E-04 (-0.5006145E-06) number of electron 50.0000128 magnetization augmentation part 2.0407953 magnetization Broyden mixing: rms(total) = 0.20554E-03 rms(broyden)= 0.20522E-03 rms(prec ) = 0.25852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 7.6444 4.6430 2.7564 2.7564 2.0102 1.7291 1.0387 1.0387 1.0534 1.0534 1.1078 1.1078 0.9863 0.9863 0.8796 0.8796 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.28565511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39926225 PAW double counting = 5739.75658048 -5678.30233139 entropy T*S EENTRO = 0.01600096 eigenvalues EBANDS = -563.91402346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44440769 eV energy without entropy = -90.46040864 energy(sigma->0) = -90.44974134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1651269E-05 (-0.1826554E-06) number of electron 50.0000128 magnetization augmentation part 2.0407953 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.25060739 -Hartree energ DENC = -2807.28308292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39902488 PAW double counting = 5739.79557039 -5678.34127424 entropy T*S EENTRO = 0.01599883 eigenvalues EBANDS = -563.91640487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44440934 eV energy without entropy = -90.46040817 energy(sigma->0) = -90.44974228 -------------------------------------------------------------------------------------------------------- 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 -79.6955 2 -79.7223 3 -79.6403 4 -79.6427 5 -93.0822 6 -93.1168 7 -92.9711 8 -92.8798 9 -39.6224 10 -39.6148 11 -39.6582 12 -39.6492 13 -39.6265 14 -39.6264 15 -39.7961 16 -39.8073 17 -39.9389 18 -43.9071 E-fermi : -5.8105 XC(G=0): -2.6579 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2097 2.00000 2 -24.0265 2.00000 3 -23.6810 2.00000 4 -23.3473 2.00000 5 -14.1143 2.00000 6 -13.3781 2.00000 7 -12.6465 2.00000 8 -11.6021 2.00000 9 -10.5966 2.00000 10 -9.7261 2.00000 11 -9.4618 2.00000 12 -9.2715 2.00000 13 -9.0520 2.00000 14 -8.6188 2.00000 15 -8.4572 2.00000 16 -8.2182 2.00000 17 -7.9169 2.00000 18 -7.7390 2.00000 19 -7.1679 2.00000 20 -6.8623 2.00000 21 -6.7274 2.00000 22 -6.5658 2.00000 23 -6.3658 2.00062 24 -6.2209 2.01346 25 -5.9730 1.98638 26 -0.0287 0.00000 27 0.0354 0.00000 28 0.5492 0.00000 29 0.6690 0.00000 30 0.7151 0.00000 31 1.0973 0.00000 32 1.3814 0.00000 33 1.5052 0.00000 34 1.6243 0.00000 35 1.6622 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2103 2.00000 2 -24.0270 2.00000 3 -23.6814 2.00000 4 -23.3477 2.00000 5 -14.1145 2.00000 6 -13.3783 2.00000 7 -12.6471 2.00000 8 -11.6024 2.00000 9 -10.5961 2.00000 10 -9.7260 2.00000 11 -9.4644 2.00000 12 -9.2718 2.00000 13 -9.0517 2.00000 14 -8.6192 2.00000 15 -8.4572 2.00000 16 -8.2178 2.00000 17 -7.9180 2.00000 18 -7.7399 2.00000 19 -7.1702 2.00000 20 -6.8639 2.00000 21 -6.7280 2.00000 22 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0.204E+02 0.122E+02 0.269E+02 -.112E-02 0.567E-03 0.795E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.62230 2.59775 4.79888 0.060312 0.026672 -0.040964 5.54500 4.78109 3.49603 -0.014138 0.050661 -0.005729 3.21760 3.68915 6.84000 0.011543 0.099028 0.044627 2.72227 6.31652 6.21206 0.075825 0.064080 -0.022612 3.27349 2.49097 5.72056 -0.045224 -0.032817 0.013242 5.95316 3.39035 4.26327 -0.015486 -0.043308 0.019391 2.54077 5.11244 7.32745 -0.001725 -0.108201 0.014068 5.40467 6.41884 3.58649 -0.010280 -0.009248 -0.007226 3.32306 1.19271 6.43883 0.005798 -0.029956 0.024089 2.08323 2.57718 4.83163 -0.021315 0.007184 -0.033024 6.62171 2.51311 3.27127 0.012137 -0.018114 0.014476 6.82913 3.71830 5.42400 0.010260 -0.010224 0.008032 1.07346 4.94251 7.46136 -0.038507 -0.014188 0.013178 3.20614 5.47046 8.61017 0.002034 -0.012215 0.009422 4.07703 6.82269 3.04759 0.012567 0.016041 -0.004835 6.50210 7.05650 2.80824 0.007737 0.022204 -0.025058 5.51968 6.87389 5.01217 -0.028078 -0.002225 0.016193 3.58605 6.76071 6.16060 -0.023461 -0.005375 -0.037270 ----------------------------------------------------------------------------------- total drift: 0.014634 0.004798 0.001142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4444093382 eV energy without entropy= -90.4604081682 energy(sigma->0) = -90.44974228 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.234 2.975 0.005 4.214 3 1.236 2.973 0.005 4.214 4 1.246 2.944 0.011 4.200 5 0.671 0.960 0.311 1.941 6 0.670 0.959 0.310 1.939 7 0.675 0.962 0.299 1.937 8 0.687 0.978 0.205 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 156.856 User time (sec): 155.568 System time (sec): 1.288 Elapsed time (sec): 157.019 Maximum memory used (kb): 888696. Average memory used (kb): N/A Minor page faults: 179520 Major page faults: 0 Voluntary context switches: 3081