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 00:04:07 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 0.233 0.482- 5 1.64 6 1.65 2 0.528 0.478 0.388- 6 1.64 8 1.65 3 0.326 0.369 0.670- 7 1.63 5 1.64 4 0.317 0.616 0.585- 18 0.98 7 1.64 5 0.330 0.237 0.572- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.589 0.334 0.434- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.64 8 0.531 0.643 0.387- 16 1.49 15 1.49 17 1.49 2 1.65 9 0.328 0.117 0.659- 5 1.49 10 0.214 0.240 0.479- 5 1.49 11 0.657 0.269 0.318- 6 1.49 12 0.682 0.353 0.549- 6 1.49 13 0.124 0.514 0.721- 7 1.49 14 0.337 0.560 0.837- 7 1.49 15 0.394 0.697 0.367- 8 1.49 16 0.613 0.688 0.272- 8 1.49 17 0.594 0.693 0.513- 8 1.49 18 0.306 0.714 0.590- 4 0.98 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) 0.467802980 0.233137710 0.481874910 0.527938220 0.477872890 0.387526450 0.326474050 0.368947890 0.669559190 0.316544960 0.616125560 0.585092650 0.330200570 0.237401110 0.571706960 0.589412530 0.333511620 0.433623050 0.272008910 0.517908700 0.709064370 0.530729550 0.642859830 0.387322040 0.328073320 0.117151780 0.659177450 0.213682720 0.239533600 0.479283080 0.657368720 0.269035920 0.317579360 0.682461970 0.353156170 0.548750780 0.123800120 0.513928360 0.721450480 0.336804500 0.559763350 0.836517320 0.393595910 0.697027510 0.367390730 0.613329690 0.688238570 0.272288790 0.593688480 0.693352520 0.512778240 0.306168900 0.713564860 0.590072150 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) 0.46780298 0.23313771 0.48187491 0.52793822 0.47787289 0.38752645 0.32647405 0.36894789 0.66955919 0.31654496 0.61612556 0.58509265 0.33020057 0.23740111 0.57170696 0.58941253 0.33351162 0.43362305 0.27200891 0.51790870 0.70906437 0.53072955 0.64285983 0.38732204 0.32807332 0.11715178 0.65917745 0.21368272 0.23953360 0.47928308 0.65736872 0.26903592 0.31757936 0.68246197 0.35315617 0.54875078 0.12380012 0.51392836 0.72145048 0.33680450 0.55976335 0.83651732 0.39359591 0.69702751 0.36739073 0.61332969 0.68823857 0.27228879 0.59368848 0.69335252 0.51277824 0.30616890 0.71356486 0.59007215 position of ions in cartesian coordinates (Angst): 4.67802980 2.33137710 4.81874910 5.27938220 4.77872890 3.87526450 3.26474050 3.68947890 6.69559190 3.16544960 6.16125560 5.85092650 3.30200570 2.37401110 5.71706960 5.89412530 3.33511620 4.33623050 2.72008910 5.17908700 7.09064370 5.30729550 6.42859830 3.87322040 3.28073320 1.17151780 6.59177450 2.13682720 2.39533600 4.79283080 6.57368720 2.69035920 3.17579360 6.82461970 3.53156170 5.48750780 1.23800120 5.13928360 7.21450480 3.36804500 5.59763350 8.36517320 3.93595910 6.97027510 3.67390730 6.13329690 6.88238570 2.72288790 5.93688480 6.93352520 5.12778240 3.06168900 7.13564860 5.90072150 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4064 (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) : 0.3675445E+03 (-0.1432079E+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 = 978.08389786 -Hartree energ DENC = -2771.76185679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01655883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00704578 eigenvalues EBANDS = -271.51191790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.54445421 eV energy without entropy = 367.55149999 energy(sigma->0) = 367.54680280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3646113E+03 (-0.3520365E+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 = 978.08389786 -Hartree energ DENC = -2771.76185679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01655883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -636.13166856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.93319883 eV energy without entropy = 2.93174934 energy(sigma->0) = 2.93271566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9851474E+02 (-0.9819585E+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 = 978.08389786 -Hartree energ DENC = -2771.76185679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01655883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02348949 eigenvalues EBANDS = -734.66844497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58153758 eV energy without entropy = -95.60502707 energy(sigma->0) = -95.58936741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4537477E+01 (-0.4527979E+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 = 978.08389786 -Hartree energ DENC = -2771.76185679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01655883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02959336 eigenvalues EBANDS = -739.21202583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11901458 eV energy without entropy = -100.14860794 energy(sigma->0) = -100.12887903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8852668E-01 (-0.8849041E-01) number of electron 49.9999994 magnetization augmentation part 2.6713361 magnetization Broyden mixing: rms(total) = 0.22256E+01 rms(broyden)= 0.22244E+01 rms(prec ) = 0.27357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2771.76185679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01655883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02914037 eigenvalues EBANDS = -739.30009953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20754126 eV energy without entropy = -100.23668163 energy(sigma->0) = -100.21725472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8585626E+01 (-0.3065020E+01) number of electron 49.9999995 magnetization augmentation part 2.1139856 magnetization Broyden mixing: rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01 rms(prec ) = 0.13010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 1.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2874.88620660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.70566216 PAW double counting = 3110.86345869 -3049.28079628 entropy T*S EENTRO = 0.02649627 eigenvalues EBANDS = -632.76957814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62191484 eV energy without entropy = -91.64841111 energy(sigma->0) = -91.63074693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8507697E+00 (-0.1831670E+00) number of electron 49.9999995 magnetization augmentation part 2.0256689 magnetization Broyden mixing: rms(total) = 0.48285E+00 rms(broyden)= 0.48278E+00 rms(prec ) = 0.59257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.1424 1.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2902.03163086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.82300061 PAW double counting = 4746.66278792 -4685.20466704 entropy T*S EENTRO = 0.02608639 eigenvalues EBANDS = -606.76577124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77114516 eV energy without entropy = -90.79723155 energy(sigma->0) = -90.77984062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4046673E+00 (-0.5739901E-01) number of electron 49.9999995 magnetization augmentation part 2.0488152 magnetization Broyden mixing: rms(total) = 0.16474E+00 rms(broyden)= 0.16473E+00 rms(prec ) = 0.23058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.1943 1.1036 1.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2917.51681109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07052962 PAW double counting = 5470.59097656 -5409.13707410 entropy T*S EENTRO = 0.02553660 eigenvalues EBANDS = -592.11868454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36647790 eV energy without entropy = -90.39201450 energy(sigma->0) = -90.37499010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9462887E-01 (-0.1382900E-01) number of electron 49.9999995 magnetization augmentation part 2.0524064 magnetization Broyden mixing: rms(total) = 0.43980E-01 rms(broyden)= 0.43955E-01 rms(prec ) = 0.91346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 2.3402 1.1199 1.1199 1.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2933.76400441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08789700 PAW double counting = 5770.66305907 -5709.26274889 entropy T*S EENTRO = 0.02497063 eigenvalues EBANDS = -576.74007148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27184903 eV energy without entropy = -90.29681966 energy(sigma->0) = -90.28017257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.7893761E-02 (-0.4600021E-02) number of electron 49.9999995 magnetization augmentation part 2.0419861 magnetization Broyden mixing: rms(total) = 0.33338E-01 rms(broyden)= 0.33322E-01 rms(prec ) = 0.59813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 2.2289 2.2289 0.9010 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2942.25895762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43815964 PAW double counting = 5803.26000732 -5741.87345131 entropy T*S EENTRO = 0.02492891 eigenvalues EBANDS = -568.57369127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26395527 eV energy without entropy = -90.28888418 energy(sigma->0) = -90.27226491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3537228E-02 (-0.6944805E-03) number of electron 49.9999995 magnetization augmentation part 2.0452924 magnetization Broyden mixing: rms(total) = 0.11394E-01 rms(broyden)= 0.11389E-01 rms(prec ) = 0.33523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 2.6810 2.2599 1.0219 1.0219 1.1397 1.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2944.17406563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41473398 PAW double counting = 5752.78018872 -5691.35817472 entropy T*S EENTRO = 0.02565333 eigenvalues EBANDS = -566.67487724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26749250 eV energy without entropy = -90.29314583 energy(sigma->0) = -90.27604361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2507966E-02 (-0.4280861E-03) number of electron 49.9999995 magnetization augmentation part 2.0467122 magnetization Broyden mixing: rms(total) = 0.11444E-01 rms(broyden)= 0.11441E-01 rms(prec ) = 0.23539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 2.8511 2.6790 0.9629 1.2054 1.2054 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2947.00826256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49607592 PAW double counting = 5751.57386123 -5690.14208789 entropy T*S EENTRO = 0.02553625 eigenvalues EBANDS = -563.93417248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27000046 eV energy without entropy = -90.29553672 energy(sigma->0) = -90.27851255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4615779E-02 (-0.1882789E-03) number of electron 49.9999995 magnetization augmentation part 2.0460402 magnetization Broyden mixing: rms(total) = 0.84129E-02 rms(broyden)= 0.84093E-02 rms(prec ) = 0.14668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6785 3.6641 2.5086 2.1582 0.9101 1.0764 1.0764 1.0172 1.0172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2948.48601590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49412545 PAW double counting = 5735.54979243 -5674.11068919 entropy T*S EENTRO = 0.02511735 eigenvalues EBANDS = -562.46599545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27461624 eV energy without entropy = -90.29973359 energy(sigma->0) = -90.28298869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2702016E-02 (-0.7536645E-04) number of electron 49.9999995 magnetization augmentation part 2.0452185 magnetization Broyden mixing: rms(total) = 0.55704E-02 rms(broyden)= 0.55694E-02 rms(prec ) = 0.91715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 4.6191 2.5674 2.3285 1.1785 1.1785 1.0714 0.9154 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.63511563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52780661 PAW double counting = 5746.93326294 -5685.49452405 entropy T*S EENTRO = 0.02520590 eigenvalues EBANDS = -561.35300309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27731826 eV energy without entropy = -90.30252416 energy(sigma->0) = -90.28572023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2817094E-02 (-0.7998213E-04) number of electron 49.9999995 magnetization augmentation part 2.0450932 magnetization Broyden mixing: rms(total) = 0.31766E-02 rms(broyden)= 0.31724E-02 rms(prec ) = 0.52624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8261 5.4176 2.6368 2.3107 1.5767 1.1604 1.1604 0.9436 1.0140 1.0203 1.0203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2950.03407712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52928416 PAW double counting = 5744.34985642 -5682.91236839 entropy T*S EENTRO = 0.02537264 eigenvalues EBANDS = -560.95725212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28013535 eV energy without entropy = -90.30550800 energy(sigma->0) = -90.28859290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1453659E-02 (-0.1949213E-04) number of electron 49.9999995 magnetization augmentation part 2.0457839 magnetization Broyden mixing: rms(total) = 0.17461E-02 rms(broyden)= 0.17453E-02 rms(prec ) = 0.29282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9269 6.0339 3.1646 2.5817 1.9069 1.0266 1.0266 1.1689 1.1689 1.1948 0.9220 1.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.95577491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51807856 PAW double counting = 5744.29603887 -5682.85674265 entropy T*S EENTRO = 0.02536060 eigenvalues EBANDS = -561.02759854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28158901 eV energy without entropy = -90.30694962 energy(sigma->0) = -90.29004255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.8242174E-03 (-0.1148701E-04) number of electron 49.9999995 magnetization augmentation part 2.0457484 magnetization Broyden mixing: rms(total) = 0.10071E-02 rms(broyden)= 0.10065E-02 rms(prec ) = 0.14673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9007 6.3940 3.1744 2.4109 2.1876 1.0288 1.0288 1.4031 1.1587 1.1587 0.9746 0.9746 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2950.02944963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51787310 PAW double counting = 5745.93517823 -5684.49677660 entropy T*S EENTRO = 0.02535993 eigenvalues EBANDS = -560.95364732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28241323 eV energy without entropy = -90.30777316 energy(sigma->0) = -90.29086654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2486096E-03 (-0.2531597E-05) number of electron 49.9999995 magnetization augmentation part 2.0455451 magnetization Broyden mixing: rms(total) = 0.43662E-03 rms(broyden)= 0.43621E-03 rms(prec ) = 0.75051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9868 7.1995 3.7716 2.4419 2.4419 1.0287 1.0287 1.3635 1.3635 1.1545 1.1545 0.9364 0.9719 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2950.01341293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51686912 PAW double counting = 5745.70090748 -5684.26288109 entropy T*S EENTRO = 0.02534192 eigenvalues EBANDS = -560.96853540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28266184 eV energy without entropy = -90.30800376 energy(sigma->0) = -90.29110915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1296300E-03 (-0.1000767E-05) number of electron 49.9999995 magnetization augmentation part 2.0455220 magnetization Broyden mixing: rms(total) = 0.30822E-03 rms(broyden)= 0.30815E-03 rms(prec ) = 0.47327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 7.3430 4.0140 2.5680 2.1943 1.6412 1.6412 1.0235 1.0235 1.1541 1.1541 1.0215 1.0215 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.99484634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51599824 PAW double counting = 5745.68369849 -5684.24554292 entropy T*S EENTRO = 0.02534247 eigenvalues EBANDS = -560.98649047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28279147 eV energy without entropy = -90.30813394 energy(sigma->0) = -90.29123896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5575202E-04 (-0.6302475E-06) number of electron 49.9999995 magnetization augmentation part 2.0455782 magnetization Broyden mixing: rms(total) = 0.14872E-03 rms(broyden)= 0.14858E-03 rms(prec ) = 0.24431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0469 7.7371 4.5693 2.6547 2.6547 2.1084 1.0288 1.0288 1.4287 1.1501 1.1501 1.1513 1.1513 0.9197 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.98913271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51599082 PAW double counting = 5745.43428518 -5683.99596286 entropy T*S EENTRO = 0.02535424 eigenvalues EBANDS = -560.99243095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28284722 eV energy without entropy = -90.30820147 energy(sigma->0) = -90.29129864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3246235E-04 (-0.4178672E-06) number of electron 49.9999995 magnetization augmentation part 2.0455854 magnetization Broyden mixing: rms(total) = 0.15267E-03 rms(broyden)= 0.15262E-03 rms(prec ) = 0.20623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 7.7789 4.6382 2.7915 2.4355 2.0014 1.4054 1.4054 1.0246 1.0246 1.3724 1.1621 1.1621 1.0069 1.0069 0.9473 0.9473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.98782972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51607262 PAW double counting = 5745.27965876 -5683.84138503 entropy T*S EENTRO = 0.02535335 eigenvalues EBANDS = -560.99379872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28287968 eV energy without entropy = -90.30823303 energy(sigma->0) = -90.29133080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.3143678E-05 (-0.8541809E-07) number of electron 49.9999995 magnetization augmentation part 2.0455854 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.08389786 -Hartree energ DENC = -2949.99104817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51623054 PAW double counting = 5745.43364284 -5683.99544586 entropy T*S EENTRO = 0.02534505 eigenvalues EBANDS = -560.99065629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28288283 eV energy without entropy = -90.30822788 energy(sigma->0) = -90.29133118 -------------------------------------------------------------------------------------------------------- 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 -79.6390 2 -79.5322 3 -79.6989 4 -79.7375 5 -93.1332 6 -93.0517 7 -92.9873 8 -92.5372 9 -39.7132 10 -39.6766 11 -39.6105 12 -39.5756 13 -39.4864 14 -39.5330 15 -39.4912 16 -39.3600 17 -39.5542 18 -44.0041 E-fermi : -5.6942 XC(G=0): -2.6353 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2986 2.00000 2 -23.9736 2.00000 3 -23.6142 2.00000 4 -23.2896 2.00000 5 -14.0605 2.00000 6 -13.3956 2.00000 7 -12.5432 2.00000 8 -11.4913 2.00000 9 -10.4272 2.00000 10 -10.0020 2.00000 11 -9.4165 2.00000 12 -9.2974 2.00000 13 -8.8694 2.00000 14 -8.6890 2.00000 15 -8.4006 2.00000 16 -8.1885 2.00000 17 -7.8262 2.00000 18 -7.3170 2.00000 19 -7.2156 2.00000 20 -7.0495 2.00000 21 -6.8295 2.00000 22 -6.2688 2.00037 23 -6.1923 2.00242 24 -5.9881 2.05799 25 -5.8378 1.93197 26 -0.0296 0.00000 27 0.1995 0.00000 28 0.4496 0.00000 29 0.6402 0.00000 30 0.8851 0.00000 31 1.2643 0.00000 32 1.3670 0.00000 33 1.4555 0.00000 34 1.5916 0.00000 35 1.7189 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2990 2.00000 2 -23.9741 2.00000 3 -23.6146 2.00000 4 -23.2901 2.00000 5 -14.0608 2.00000 6 -13.3959 2.00000 7 -12.5436 2.00000 8 -11.4920 2.00000 9 -10.4261 2.00000 10 -10.0030 2.00000 11 -9.4183 2.00000 12 -9.2979 2.00000 13 -8.8689 2.00000 14 -8.6889 2.00000 15 -8.4009 2.00000 16 -8.1891 2.00000 17 -7.8270 2.00000 18 -7.3179 2.00000 19 -7.2169 2.00000 20 -7.0518 2.00000 21 -6.8306 2.00000 22 -6.2691 2.00037 23 -6.1922 2.00242 24 -5.9846 2.05950 25 -5.8439 1.95111 26 0.0887 0.00000 27 0.2586 0.00000 28 0.4379 0.00000 29 0.6505 0.00000 30 0.8004 0.00000 31 0.9963 0.00000 32 1.3476 0.00000 33 1.4113 0.00000 34 1.6215 0.00000 35 1.8185 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.443E+02 0.195E+03 0.616E+02 0.477E+02 -.215E+03 -.699E+02 -.342E+01 0.198E+02 0.826E+01 0.555E-03 -.812E-03 -.359E-03 -.426E+02 -.397E+02 0.136E+03 0.298E+02 0.362E+02 -.145E+03 0.128E+02 0.344E+01 0.920E+01 0.322E-03 -.551E-04 -.162E-03 0.378E+02 0.661E+02 -.156E+03 -.276E+02 -.702E+02 0.168E+03 -.101E+02 0.392E+01 -.116E+02 0.143E-03 -.258E-03 0.543E-04 0.552E+02 -.135E+03 0.301E+02 -.427E+02 0.115E+03 -.569E+02 -.125E+02 0.205E+02 0.266E+02 0.258E-03 0.569E-03 -.151E-03 0.112E+03 0.141E+03 -.967E+01 -.115E+03 -.143E+03 0.934E+01 0.273E+01 0.223E+01 0.354E+00 0.285E-03 -.340E-03 -.162E-03 -.169E+03 0.622E+02 0.366E+02 0.172E+03 -.625E+02 -.363E+02 -.359E+01 0.255E+00 -.269E+00 0.157E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2828828279 eV energy without entropy= -90.3082278805 energy(sigma->0) = -90.29133118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.967 0.005 4.211 2 1.232 2.978 0.005 4.215 3 1.233 2.984 0.005 4.221 4 1.244 2.953 0.010 4.207 5 0.671 0.957 0.308 1.936 6 0.670 0.955 0.307 1.932 7 0.674 0.969 0.309 1.952 8 0.687 0.975 0.205 1.866 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 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 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.451 User time (sec): 157.611 System time (sec): 0.840 Elapsed time (sec): 158.955 Maximum memory used (kb): 893488. Average memory used (kb): N/A Minor page faults: 173717 Major page faults: 0 Voluntary context switches: 4894