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 22:20:05 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 0.468 0.238 0.475- 5 1.64 6 1.64 2 0.543 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.378 0.660- 7 1.63 5 1.64 4 0.281 0.637 0.602- 18 0.96 7 1.66 5 0.329 0.246 0.563- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.269 0.516 0.716- 13 1.48 14 1.49 3 1.63 4 1.66 8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65 9 0.322 0.123 0.646- 5 1.48 10 0.215 0.253 0.469- 5 1.48 11 0.668 0.257 0.327- 6 1.48 12 0.684 0.351 0.550- 6 1.49 13 0.124 0.499 0.737- 7 1.48 14 0.341 0.549 0.843- 7 1.49 15 0.388 0.677 0.359- 8 1.48 16 0.613 0.702 0.270- 8 1.51 17 0.570 0.689 0.516- 8 1.51 18 0.336 0.714 0.614- 4 0.96 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) 0.467607130 0.237703050 0.475240650 0.543307120 0.474974790 0.374485550 0.334306570 0.377769080 0.659596770 0.281446660 0.636561130 0.602204420 0.329454900 0.245553390 0.562560480 0.595492000 0.330868970 0.432376130 0.269037080 0.516367680 0.716075560 0.529083600 0.639096920 0.378930630 0.322322290 0.123459450 0.645849040 0.214694420 0.252961450 0.469321450 0.667841090 0.256858940 0.326555150 0.684254220 0.350647270 0.550054820 0.123561730 0.499273610 0.737048300 0.340835940 0.548560770 0.842550100 0.387517020 0.677484690 0.358718940 0.612792960 0.701576040 0.269836000 0.570202170 0.688861380 0.515790120 0.336329250 0.713939370 0.613863860 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) 0.46760713 0.23770305 0.47524065 0.54330712 0.47497479 0.37448555 0.33430657 0.37776908 0.65959677 0.28144666 0.63656113 0.60220442 0.32945490 0.24555339 0.56256048 0.59549200 0.33086897 0.43237613 0.26903708 0.51636768 0.71607556 0.52908360 0.63909692 0.37893063 0.32232229 0.12345945 0.64584904 0.21469442 0.25296145 0.46932145 0.66784109 0.25685894 0.32655515 0.68425422 0.35064727 0.55005482 0.12356173 0.49927361 0.73704830 0.34083594 0.54856077 0.84255010 0.38751702 0.67748469 0.35871894 0.61279296 0.70157604 0.26983600 0.57020217 0.68886138 0.51579012 0.33632925 0.71393937 0.61386386 position of ions in cartesian coordinates (Angst): 4.67607130 2.37703050 4.75240650 5.43307120 4.74974790 3.74485550 3.34306570 3.77769080 6.59596770 2.81446660 6.36561130 6.02204420 3.29454900 2.45553390 5.62560480 5.95492000 3.30868970 4.32376130 2.69037080 5.16367680 7.16075560 5.29083600 6.39096920 3.78930630 3.22322290 1.23459450 6.45849040 2.14694420 2.52961450 4.69321450 6.67841090 2.56858940 3.26555150 6.84254220 3.50647270 5.50054820 1.23561730 4.99273610 7.37048300 3.40835940 5.48560770 8.42550100 3.87517020 6.77484690 3.58718940 6.12792960 7.01576040 2.69836000 5.70202170 6.88861380 5.15790120 3.36329250 7.13939370 6.13863860 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4059 (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) : 0.3688534E+03 (-0.1430244E+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 = 919.63426556 -Hartree energ DENC = -2712.46726177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97642488 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00700115 eigenvalues EBANDS = -271.00783920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.85340631 eV energy without entropy = 368.86040746 energy(sigma->0) = 368.85574003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3645096E+03 (-0.3497061E+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 = 919.63426556 -Hartree energ DENC = -2712.46726177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97642488 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00439286 eigenvalues EBANDS = -635.52878704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.34385249 eV energy without entropy = 4.33945962 energy(sigma->0) = 4.34238820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9979363E+02 (-0.9945507E+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 = 919.63426556 -Hartree energ DENC = -2712.46726177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97642488 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01968803 eigenvalues EBANDS = -735.33770764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44977295 eV energy without entropy = -95.46946098 energy(sigma->0) = -95.45633562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4736743E+01 (-0.4725219E+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 = 919.63426556 -Hartree energ DENC = -2712.46726177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97642488 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02983581 eigenvalues EBANDS = -740.08459853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18651606 eV energy without entropy = -100.21635187 energy(sigma->0) = -100.19646133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9175145E-01 (-0.9171500E-01) number of electron 49.9999922 magnetization augmentation part 2.6799373 magnetization Broyden mixing: rms(total) = 0.22314E+01 rms(broyden)= 0.22304E+01 rms(prec ) = 0.27418E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2712.46726177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97642488 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02923578 eigenvalues EBANDS = -740.17574995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27826751 eV energy without entropy = -100.30750329 energy(sigma->0) = -100.28801277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8655959E+01 (-0.3080130E+01) number of electron 49.9999934 magnetization augmentation part 2.1202434 magnetization Broyden mixing: rms(total) = 0.11757E+01 rms(broyden)= 0.11753E+01 rms(prec ) = 0.13100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 1.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2815.78139785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.73164987 PAW double counting = 3115.14701812 -3053.57473145 entropy T*S EENTRO = 0.02047241 eigenvalues EBANDS = -633.43473627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62230841 eV energy without entropy = -91.64278082 energy(sigma->0) = -91.62913255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8333058E+00 (-0.1843907E+00) number of electron 49.9999935 magnetization augmentation part 2.0305198 magnetization Broyden mixing: rms(total) = 0.48288E+00 rms(broyden)= 0.48281E+00 rms(prec ) = 0.59053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1402 1.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2842.57110668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84914387 PAW double counting = 4767.49385333 -4706.04835905 entropy T*S EENTRO = 0.02042053 eigenvalues EBANDS = -607.80237139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78900264 eV energy without entropy = -90.80942317 energy(sigma->0) = -90.79580948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3870057E+00 (-0.5517405E-01) number of electron 49.9999935 magnetization augmentation part 2.0531882 magnetization Broyden mixing: rms(total) = 0.17012E+00 rms(broyden)= 0.17011E+00 rms(prec ) = 0.23273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2064 1.1019 1.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2857.72145500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08091452 PAW double counting = 5477.56277582 -5416.12293652 entropy T*S EENTRO = 0.01956915 eigenvalues EBANDS = -593.49028165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40199692 eV energy without entropy = -90.42156607 energy(sigma->0) = -90.40851997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9173053E-01 (-0.1421519E-01) number of electron 49.9999934 magnetization augmentation part 2.0567967 magnetization Broyden mixing: rms(total) = 0.43257E-01 rms(broyden)= 0.43233E-01 rms(prec ) = 0.87437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 2.3569 1.1091 1.1091 1.4451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2874.13552976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12608011 PAW double counting = 5792.11044607 -5730.72767279 entropy T*S EENTRO = 0.01968559 eigenvalues EBANDS = -577.97269237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31026640 eV energy without entropy = -90.32995198 energy(sigma->0) = -90.31682826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6579700E-02 (-0.4328932E-02) number of electron 49.9999934 magnetization augmentation part 2.0463407 magnetization Broyden mixing: rms(total) = 0.31191E-01 rms(broyden)= 0.31178E-01 rms(prec ) = 0.54956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.2864 2.2864 0.9099 1.1172 1.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2882.84156590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48348595 PAW double counting = 5824.06592967 -5762.69634472 entropy T*S EENTRO = 0.01952289 eigenvalues EBANDS = -569.60413135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30368670 eV energy without entropy = -90.32320959 energy(sigma->0) = -90.31019433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3782571E-02 (-0.6593671E-03) number of electron 49.9999935 magnetization augmentation part 2.0480974 magnetization Broyden mixing: rms(total) = 0.14523E-01 rms(broyden)= 0.14521E-01 rms(prec ) = 0.33429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 2.6856 2.0410 1.0731 1.0731 1.2048 1.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2884.40916309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45622339 PAW double counting = 5773.42204931 -5712.02011914 entropy T*S EENTRO = 0.01951516 eigenvalues EBANDS = -568.04539166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30746927 eV energy without entropy = -90.32698443 energy(sigma->0) = -90.31397432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3280859E-02 (-0.6095688E-03) number of electron 49.9999934 magnetization augmentation part 2.0520499 magnetization Broyden mixing: rms(total) = 0.12105E-01 rms(broyden)= 0.12096E-01 rms(prec ) = 0.22864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5333 2.7380 2.5579 0.9589 1.1409 1.1409 1.0983 1.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2886.81885199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52232447 PAW double counting = 5769.98948029 -5708.57420279 entropy T*S EENTRO = 0.01964100 eigenvalues EBANDS = -565.71855786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31075012 eV energy without entropy = -90.33039112 energy(sigma->0) = -90.31729712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 957 total energy-change (2. order) :-0.3022023E-02 (-0.1076547E-03) number of electron 49.9999934 magnetization augmentation part 2.0513588 magnetization Broyden mixing: rms(total) = 0.74517E-02 rms(broyden)= 0.74510E-02 rms(prec ) = 0.14670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6825 3.5532 2.5236 2.1018 0.9334 1.0847 1.0847 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2887.75011045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50788629 PAW double counting = 5751.33086817 -5689.91135206 entropy T*S EENTRO = 0.01957808 eigenvalues EBANDS = -564.78005892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31377215 eV energy without entropy = -90.33335023 energy(sigma->0) = -90.32029817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3073976E-02 (-0.1215617E-03) number of electron 49.9999934 magnetization augmentation part 2.0501043 magnetization Broyden mixing: rms(total) = 0.50563E-02 rms(broyden)= 0.50535E-02 rms(prec ) = 0.86224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 4.4827 2.4921 2.3699 1.1439 1.1439 1.0423 0.9052 1.0127 1.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.23081544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54446625 PAW double counting = 5763.01143325 -5701.59279679 entropy T*S EENTRO = 0.01951899 eigenvalues EBANDS = -563.33806915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31684612 eV energy without entropy = -90.33636512 energy(sigma->0) = -90.32335245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.2460631E-02 (-0.3972221E-04) number of electron 49.9999934 magnetization augmentation part 2.0492308 magnetization Broyden mixing: rms(total) = 0.35813E-02 rms(broyden)= 0.35799E-02 rms(prec ) = 0.55923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7790 5.1922 2.6912 2.2322 1.4711 1.0731 1.0731 1.0926 1.0926 0.9360 0.9360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.69784019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55405209 PAW double counting = 5766.73892409 -5705.32310516 entropy T*S EENTRO = 0.01954024 eigenvalues EBANDS = -562.88029457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31930675 eV energy without entropy = -90.33884699 energy(sigma->0) = -90.32582017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1374409E-02 (-0.4827699E-04) number of electron 49.9999934 magnetization augmentation part 2.0507840 magnetization Broyden mixing: rms(total) = 0.31085E-02 rms(broyden)= 0.31058E-02 rms(prec ) = 0.44243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 5.7405 2.8377 2.5733 1.7787 1.0259 1.0259 1.1513 1.1513 1.1253 0.9448 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.60642830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53903889 PAW double counting = 5761.09592083 -5699.67610669 entropy T*S EENTRO = 0.01953415 eigenvalues EBANDS = -562.96205680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32068116 eV energy without entropy = -90.34021531 energy(sigma->0) = -90.32719255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.7510289E-03 (-0.1276006E-04) number of electron 49.9999934 magnetization augmentation part 2.0506369 magnetization Broyden mixing: rms(total) = 0.16186E-02 rms(broyden)= 0.16180E-02 rms(prec ) = 0.22185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 6.2342 2.8886 2.3618 2.1056 1.0232 1.0232 1.1280 1.1280 1.0684 1.0684 0.9489 0.8537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.71383168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54163241 PAW double counting = 5763.78524727 -5702.36614253 entropy T*S EENTRO = 0.01951126 eigenvalues EBANDS = -562.85726568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32143219 eV energy without entropy = -90.34094346 energy(sigma->0) = -90.32793595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2022313E-03 (-0.3814370E-05) number of electron 49.9999934 magnetization augmentation part 2.0504989 magnetization Broyden mixing: rms(total) = 0.69752E-03 rms(broyden)= 0.69700E-03 rms(prec ) = 0.11438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 7.0191 3.6495 2.5966 2.2563 1.5709 1.0041 1.0041 1.1120 1.1120 1.0502 1.0502 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.67712082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53940578 PAW double counting = 5763.69737703 -5702.27819186 entropy T*S EENTRO = 0.01951116 eigenvalues EBANDS = -562.89203246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32163442 eV energy without entropy = -90.34114558 energy(sigma->0) = -90.32813814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.2450269E-03 (-0.3130090E-05) number of electron 49.9999934 magnetization augmentation part 2.0502880 magnetization Broyden mixing: rms(total) = 0.49062E-03 rms(broyden)= 0.49017E-03 rms(prec ) = 0.69412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9143 7.3597 3.9079 2.6267 2.1792 1.5923 1.0017 1.0017 1.0779 1.0779 1.1084 1.1084 1.0140 0.8724 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.68829525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53997382 PAW double counting = 5765.00751756 -5703.58861911 entropy T*S EENTRO = 0.01950469 eigenvalues EBANDS = -562.88137793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32187945 eV energy without entropy = -90.34138414 energy(sigma->0) = -90.32838102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4341013E-04 (-0.2431858E-06) number of electron 49.9999934 magnetization augmentation part 2.0502703 magnetization Broyden mixing: rms(total) = 0.35559E-03 rms(broyden)= 0.35556E-03 rms(prec ) = 0.49562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9960 7.5802 4.2831 2.5613 2.5613 2.1276 1.5820 1.0165 1.0165 1.1356 1.1356 1.0740 1.0740 0.9914 0.9007 0.9007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.67600076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53952755 PAW double counting = 5764.70049037 -5703.28160955 entropy T*S EENTRO = 0.01950572 eigenvalues EBANDS = -562.89325295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32192286 eV energy without entropy = -90.34142858 energy(sigma->0) = -90.32842477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6474483E-04 (-0.1551141E-05) number of electron 49.9999934 magnetization augmentation part 2.0503440 magnetization Broyden mixing: rms(total) = 0.33586E-03 rms(broyden)= 0.33556E-03 rms(prec ) = 0.43674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9839 7.7261 4.7119 2.7472 2.7472 1.9208 1.6824 1.0202 1.0202 1.1228 1.1228 1.1391 1.1391 0.9173 0.9173 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.65239600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53855600 PAW double counting = 5763.80502620 -5702.38603396 entropy T*S EENTRO = 0.01950602 eigenvalues EBANDS = -562.91606263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32198761 eV energy without entropy = -90.34149363 energy(sigma->0) = -90.32848961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4154184E-05 (-0.1545327E-06) number of electron 49.9999934 magnetization augmentation part 2.0503440 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 919.63426556 -Hartree energ DENC = -2889.65742317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53879748 PAW double counting = 5763.99744477 -5702.57853087 entropy T*S EENTRO = 0.01950397 eigenvalues EBANDS = -562.91120070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32199176 eV energy without entropy = -90.34149573 energy(sigma->0) = -90.32849308 -------------------------------------------------------------------------------------------------------- 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 -79.6538 2 -79.6571 3 -79.7340 4 -79.6095 5 -93.1123 6 -93.0430 7 -92.9981 8 -92.7425 9 -39.7366 10 -39.7050 11 -39.5912 12 -39.5866 13 -39.5467 14 -39.6672 15 -39.5775 16 -39.6154 17 -39.6539 18 -44.1496 E-fermi : -5.7534 XC(G=0): -2.6419 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2632 2.00000 2 -24.0150 2.00000 3 -23.6761 2.00000 4 -23.3597 2.00000 5 -14.0967 2.00000 6 -13.4704 2.00000 7 -12.6197 2.00000 8 -11.5795 2.00000 9 -10.4861 2.00000 10 -9.8757 2.00000 11 -9.4698 2.00000 12 -9.3596 2.00000 13 -8.9385 2.00000 14 -8.5646 2.00000 15 -8.5297 2.00000 16 -8.1713 2.00000 17 -7.8523 2.00000 18 -7.5777 2.00000 19 -7.1025 2.00000 20 -6.8785 2.00000 21 -6.8341 2.00000 22 -6.4215 2.00002 23 -6.2737 2.00145 24 -6.1176 2.02727 25 -5.9101 1.97163 26 -0.0007 0.00000 27 0.0779 0.00000 28 0.5869 0.00000 29 0.6509 0.00000 30 0.7322 0.00000 31 1.1756 0.00000 32 1.3845 0.00000 33 1.5421 0.00000 34 1.5964 0.00000 35 1.7902 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2636 2.00000 2 -24.0155 2.00000 3 -23.6765 2.00000 4 -23.3602 2.00000 5 -14.0970 2.00000 6 -13.4707 2.00000 7 -12.6202 2.00000 8 -11.5800 2.00000 9 -10.4855 2.00000 10 -9.8760 2.00000 11 -9.4715 2.00000 12 -9.3605 2.00000 13 -8.9385 2.00000 14 -8.5649 2.00000 15 -8.5293 2.00000 16 -8.1716 2.00000 17 -7.8534 2.00000 18 -7.5781 2.00000 19 -7.1049 2.00000 20 -6.8799 2.00000 21 -6.8353 2.00000 22 -6.4229 2.00002 23 -6.2753 2.00140 24 -6.1126 2.02917 25 -5.9149 1.98398 26 0.0389 0.00000 27 0.1969 0.00000 28 0.5461 0.00000 29 0.6998 0.00000 30 0.7302 0.00000 31 0.9868 0.00000 32 1.3251 0.00000 33 1.4416 0.00000 34 1.6724 0.00000 35 1.7652 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.356E+02 0.191E+03 0.638E+02 0.379E+02 -.211E+03 -.727E+02 -.231E+01 0.195E+02 0.892E+01 0.493E-04 -.132E-02 0.618E-04 -.552E+02 -.438E+02 0.136E+03 0.475E+02 0.398E+02 -.149E+03 0.788E+01 0.403E+01 0.125E+02 0.486E-03 0.459E-03 0.336E-03 0.169E+02 0.521E+02 -.137E+03 -.280E+01 -.537E+02 0.145E+03 -.141E+02 0.136E+01 -.808E+01 -.289E-03 -.305E-03 0.157E-03 0.102E+03 -.141E+03 0.359E+02 -.125E+03 0.130E+03 -.631E+02 0.220E+02 0.968E+01 0.274E+02 -.666E-03 0.866E-03 -.428E-03 0.119E+03 0.135E+03 -.706E+01 -.122E+03 -.137E+03 0.642E+01 0.248E+01 0.233E+01 0.683E+00 -.150E-03 -.812E-03 -.186E-03 -.166E+03 0.607E+02 0.244E+02 0.170E+03 -.621E+02 -.238E+02 -.366E+01 0.142E+01 -.604E+00 0.662E-03 -.145E-02 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--------------------------------------------------- free energy TOTEN = -90.3219917599 eV energy without entropy= -90.3414957290 energy(sigma->0) = -90.32849308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.976 0.005 4.219 2 1.231 2.979 0.004 4.215 3 1.235 2.983 0.005 4.222 4 1.242 2.958 0.010 4.210 5 0.673 0.966 0.312 1.950 6 0.671 0.962 0.311 1.945 7 0.673 0.964 0.303 1.940 8 0.685 0.969 0.202 1.856 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.148 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.77 1.15 26.09 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 159.044 User time (sec): 158.173 System time (sec): 0.872 Elapsed time (sec): 159.359 Maximum memory used (kb): 886664. Average memory used (kb): N/A Minor page faults: 175024 Major page faults: 0 Voluntary context switches: 3928