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 07:50:43 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 0.476 0.223 0.499- 5 1.64 6 1.64 2 0.592 0.456 0.428- 8 1.64 6 1.64 3 0.312 0.351 0.671- 7 1.64 5 1.64 4 0.350 0.555 0.501- 7 1.63 8 1.67 5 0.336 0.214 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.616 0.296 0.455- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.63 3 1.64 8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.67 9 0.343 0.101 0.679- 5 1.48 10 0.225 0.196 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.284 0.562- 6 1.49 13 0.147 0.547 0.646- 7 1.48 14 0.366 0.580 0.756- 7 1.49 15 0.340 0.929 0.505- 18 0.75 16 0.470 0.635 0.292- 8 1.48 17 0.564 0.695 0.513- 8 1.49 18 0.311 0.876 0.548- 15 0.75 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) 0.476111480 0.222575850 0.499305130 0.591780860 0.456476760 0.428107810 0.311555640 0.350870010 0.671189130 0.349866430 0.555391560 0.500717720 0.335908800 0.213763610 0.583706320 0.615578670 0.296458150 0.454668310 0.291093280 0.511972160 0.646824920 0.497178890 0.590074890 0.430522550 0.342527810 0.100737750 0.679215780 0.224786050 0.195728990 0.485740400 0.659938560 0.233094060 0.328190390 0.717255080 0.283640010 0.562298760 0.147214480 0.546960380 0.646212350 0.365506920 0.579853630 0.756147010 0.339674420 0.929284030 0.504848960 0.469862560 0.634598230 0.291937500 0.563681470 0.694911380 0.513066240 0.310564450 0.876126380 0.548358460 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) 0.47611148 0.22257585 0.49930513 0.59178086 0.45647676 0.42810781 0.31155564 0.35087001 0.67118913 0.34986643 0.55539156 0.50071772 0.33590880 0.21376361 0.58370632 0.61557867 0.29645815 0.45466831 0.29109328 0.51197216 0.64682492 0.49717889 0.59007489 0.43052255 0.34252781 0.10073775 0.67921578 0.22478605 0.19572899 0.48574040 0.65993856 0.23309406 0.32819039 0.71725508 0.28364001 0.56229876 0.14721448 0.54696038 0.64621235 0.36550692 0.57985363 0.75614701 0.33967442 0.92928403 0.50484896 0.46986256 0.63459823 0.29193750 0.56368147 0.69491138 0.51306624 0.31056445 0.87612638 0.54835846 position of ions in cartesian coordinates (Angst): 4.76111480 2.22575850 4.99305130 5.91780860 4.56476760 4.28107810 3.11555640 3.50870010 6.71189130 3.49866430 5.55391560 5.00717720 3.35908800 2.13763610 5.83706320 6.15578670 2.96458150 4.54668310 2.91093280 5.11972160 6.46824920 4.97178890 5.90074890 4.30522550 3.42527810 1.00737750 6.79215780 2.24786050 1.95728990 4.85740400 6.59938560 2.33094060 3.28190390 7.17255080 2.83640010 5.62298760 1.47214480 5.46960380 6.46212350 3.65506920 5.79853630 7.56147010 3.39674420 9.29284030 5.04848960 4.69862560 6.34598230 2.91937500 5.63681470 6.94911380 5.13066240 3.10564450 8.76126380 5.48358460 -------------------------------------------------------------------------------------------------------- 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 1350 Maximum index for augmentation-charges 4062 (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) : 0.3720142E+03 (-0.1432779E+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 = 1099.92172928 -Hartree energ DENC = -2890.27255795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19061468 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00442314 eigenvalues EBANDS = -270.54602961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.01415126 eV energy without entropy = 372.01857440 energy(sigma->0) = 372.01562564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3681376E+03 (-0.3562807E+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 = 1099.92172928 -Hartree energ DENC = -2890.27255795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19061468 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00830665 eigenvalues EBANDS = -638.69631140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.87659925 eV energy without entropy = 3.86829261 energy(sigma->0) = 3.87383037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1005519E+03 (-0.1002040E+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 = 1099.92172928 -Hartree energ DENC = -2890.27255795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19061468 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01507576 eigenvalues EBANDS = -739.25493094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67525118 eV energy without entropy = -96.69032694 energy(sigma->0) = -96.68027643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4507912E+01 (-0.4496727E+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 = 1099.92172928 -Hartree energ DENC = -2890.27255795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19061468 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01863794 eigenvalues EBANDS = -743.76640486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18316291 eV energy without entropy = -101.20180085 energy(sigma->0) = -101.18937556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8868550E-01 (-0.8863295E-01) number of electron 50.0000100 magnetization augmentation part 2.6990710 magnetization Broyden mixing: rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01 rms(prec ) = 0.27784E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -2890.27255795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19061468 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01832960 eigenvalues EBANDS = -743.85478201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27184841 eV energy without entropy = -101.29017801 energy(sigma->0) = -101.27795828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8667825E+01 (-0.3080453E+01) number of electron 50.0000083 magnetization augmentation part 2.1311981 magnetization Broyden mixing: rms(total) = 0.11921E+01 rms(broyden)= 0.11917E+01 rms(prec ) = 0.13244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 1.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -2992.19935723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.01966827 PAW double counting = 3165.05864602 -3103.45250363 entropy T*S EENTRO = 0.02103343 eigenvalues EBANDS = -638.60839034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60402302 eV energy without entropy = -92.62505645 energy(sigma->0) = -92.61103416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8650472E+00 (-0.1739529E+00) number of electron 50.0000081 magnetization augmentation part 2.0447087 magnetization Broyden mixing: rms(total) = 0.48049E+00 rms(broyden)= 0.48043E+00 rms(prec ) = 0.58416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.1144 1.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3018.91051532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20764390 PAW double counting = 4897.58134604 -4836.10440668 entropy T*S EENTRO = 0.01933289 eigenvalues EBANDS = -613.08925715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73897583 eV energy without entropy = -91.75830872 energy(sigma->0) = -91.74542012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3759944E+00 (-0.5413981E-01) number of electron 50.0000082 magnetization augmentation part 2.0640805 magnetization Broyden mixing: rms(total) = 0.16234E+00 rms(broyden)= 0.16233E+00 rms(prec ) = 0.22146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.1949 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3034.58805662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50560544 PAW double counting = 5676.44570978 -5614.98151903 entropy T*S EENTRO = 0.01718877 eigenvalues EBANDS = -598.31879025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36298144 eV energy without entropy = -91.38017021 energy(sigma->0) = -91.36871103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8199531E-01 (-0.1305379E-01) number of electron 50.0000082 magnetization augmentation part 2.0658670 magnetization Broyden mixing: rms(total) = 0.42094E-01 rms(broyden)= 0.42073E-01 rms(prec ) = 0.85203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 2.4319 1.0964 1.0964 1.6724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3050.36332400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50473647 PAW double counting = 5978.30711694 -5916.89764471 entropy T*S EENTRO = 0.01684309 eigenvalues EBANDS = -583.40559440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28098613 eV energy without entropy = -91.29782922 energy(sigma->0) = -91.28660049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9149842E-02 (-0.4047081E-02) number of electron 50.0000082 magnetization augmentation part 2.0559836 magnetization Broyden mixing: rms(total) = 0.28936E-01 rms(broyden)= 0.28925E-01 rms(prec ) = 0.52626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.5081 2.5081 0.9612 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3060.01282809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87983080 PAW double counting = 5991.74146941 -5930.34504203 entropy T*S EENTRO = 0.01749880 eigenvalues EBANDS = -574.10964564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27183629 eV energy without entropy = -91.28933508 energy(sigma->0) = -91.27766922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4547015E-02 (-0.1272391E-02) number of electron 50.0000082 magnetization augmentation part 2.0632636 magnetization Broyden mixing: rms(total) = 0.15397E-01 rms(broyden)= 0.15388E-01 rms(prec ) = 0.30276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 2.7517 1.9496 1.8033 0.9621 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3061.71167701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80043094 PAW double counting = 5909.07550754 -5847.63188693 entropy T*S EENTRO = 0.01768608 eigenvalues EBANDS = -572.38332440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27638330 eV energy without entropy = -91.29406939 energy(sigma->0) = -91.28227866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2835257E-02 (-0.2561009E-03) number of electron 50.0000082 magnetization augmentation part 2.0619624 magnetization Broyden mixing: rms(total) = 0.87656E-02 rms(broyden)= 0.87647E-02 rms(prec ) = 0.18265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8099 3.7257 2.5215 2.1261 1.1559 1.1559 0.9454 1.0387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3064.58982897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90695728 PAW double counting = 5934.89828212 -5873.45730147 entropy T*S EENTRO = 0.01754354 eigenvalues EBANDS = -569.61175154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27921856 eV energy without entropy = -91.29676210 energy(sigma->0) = -91.28506641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3894467E-02 (-0.1800760E-03) number of electron 50.0000082 magnetization augmentation part 2.0605406 magnetization Broyden mixing: rms(total) = 0.53961E-02 rms(broyden)= 0.53935E-02 rms(prec ) = 0.96508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 3.7408 2.3186 2.3186 0.9449 1.1278 1.1278 1.0851 1.0851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.39991576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92087538 PAW double counting = 5930.41312702 -5868.96836715 entropy T*S EENTRO = 0.01753133 eigenvalues EBANDS = -567.82324432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28311303 eV energy without entropy = -91.30064436 energy(sigma->0) = -91.28895680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2624783E-02 (-0.7265511E-04) number of electron 50.0000082 magnetization augmentation part 2.0618552 magnetization Broyden mixing: rms(total) = 0.40744E-02 rms(broyden)= 0.40724E-02 rms(prec ) = 0.69544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 5.3084 2.5670 2.3700 1.4787 1.1140 1.1140 0.9290 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.58483602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91311330 PAW double counting = 5930.30667115 -5868.86143499 entropy T*S EENTRO = 0.01776346 eigenvalues EBANDS = -567.63389520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28573781 eV energy without entropy = -91.30350127 energy(sigma->0) = -91.29165896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2165954E-02 (-0.4594161E-04) number of electron 50.0000082 magnetization augmentation part 2.0607643 magnetization Broyden mixing: rms(total) = 0.36167E-02 rms(broyden)= 0.36150E-02 rms(prec ) = 0.52167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8716 5.8640 2.7322 2.1722 1.9898 1.1315 1.1315 0.9412 0.9412 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3067.02622267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92089395 PAW double counting = 5935.77439728 -5874.33319878 entropy T*S EENTRO = 0.01777959 eigenvalues EBANDS = -567.19843360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28790376 eV energy without entropy = -91.30568335 energy(sigma->0) = -91.29383029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8068551E-03 (-0.1636911E-04) number of electron 50.0000082 magnetization augmentation part 2.0607160 magnetization Broyden mixing: rms(total) = 0.12187E-02 rms(broyden)= 0.12171E-02 rms(prec ) = 0.23434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9950 6.8109 3.1335 2.5253 1.9288 1.1690 1.1690 1.2257 0.9469 1.0115 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.99984090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91482806 PAW double counting = 5933.80472809 -5872.36244154 entropy T*S EENTRO = 0.01767652 eigenvalues EBANDS = -567.22054133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28871062 eV energy without entropy = -91.30638714 energy(sigma->0) = -91.29460279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8924263E-03 (-0.1607448E-04) number of electron 50.0000082 magnetization augmentation part 2.0608930 magnetization Broyden mixing: rms(total) = 0.18402E-02 rms(broyden)= 0.18393E-02 rms(prec ) = 0.23857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 7.0306 3.4739 2.5054 2.2356 1.5254 1.1340 1.1340 0.9294 0.9900 0.9900 0.9554 0.9554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.96566485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91280790 PAW double counting = 5934.04560185 -5872.60242141 entropy T*S EENTRO = 0.01760114 eigenvalues EBANDS = -567.25440816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28960304 eV energy without entropy = -91.30720418 energy(sigma->0) = -91.29547009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2004553E-03 (-0.1702168E-05) number of electron 50.0000082 magnetization augmentation part 2.0608764 magnetization Broyden mixing: rms(total) = 0.11739E-02 rms(broyden)= 0.11738E-02 rms(prec ) = 0.14909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 7.3067 3.8762 2.5518 2.5518 1.7890 1.0832 1.0832 1.1438 1.1438 1.1129 1.1129 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.94308980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91068296 PAW double counting = 5932.43261708 -5870.98905697 entropy T*S EENTRO = 0.01763475 eigenvalues EBANDS = -567.27547199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28980350 eV energy without entropy = -91.30743825 energy(sigma->0) = -91.29568175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1436066E-03 (-0.5581423E-05) number of electron 50.0000082 magnetization augmentation part 2.0607345 magnetization Broyden mixing: rms(total) = 0.60438E-03 rms(broyden)= 0.60287E-03 rms(prec ) = 0.78493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0202 7.5189 4.2587 2.5447 2.5447 1.9679 1.0884 1.0884 1.1318 1.1318 1.2173 0.9932 0.9932 0.8853 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.93138865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91054313 PAW double counting = 5932.43420564 -5870.99057971 entropy T*S EENTRO = 0.01767302 eigenvalues EBANDS = -567.28728102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28994711 eV energy without entropy = -91.30762013 energy(sigma->0) = -91.29583811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2371135E-04 (-0.3472749E-06) number of electron 50.0000082 magnetization augmentation part 2.0607614 magnetization Broyden mixing: rms(total) = 0.35808E-03 rms(broyden)= 0.35803E-03 rms(prec ) = 0.45441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0210 7.7983 4.5673 2.7942 2.4151 2.0059 1.0955 1.0955 1.1678 1.1678 1.1132 1.1132 0.9340 0.9649 1.0414 1.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.93005573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91085779 PAW double counting = 5932.68045503 -5871.23687214 entropy T*S EENTRO = 0.01765570 eigenvalues EBANDS = -567.28889195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28997082 eV energy without entropy = -91.30762652 energy(sigma->0) = -91.29585605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.1594593E-04 (-0.2293654E-06) number of electron 50.0000082 magnetization augmentation part 2.0607415 magnetization Broyden mixing: rms(total) = 0.21075E-03 rms(broyden)= 0.21069E-03 rms(prec ) = 0.27541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0060 7.8170 4.7947 2.7205 2.5819 2.0788 1.1260 1.1260 1.5007 1.0979 1.0979 1.1260 1.1260 1.0466 1.0466 0.9045 0.9045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.93853223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91140058 PAW double counting = 5932.70947878 -5871.26607746 entropy T*S EENTRO = 0.01765439 eigenvalues EBANDS = -567.28079130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28998676 eV energy without entropy = -91.30764115 energy(sigma->0) = -91.29587156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.9862434E-05 (-0.1605388E-06) number of electron 50.0000082 magnetization augmentation part 2.0607415 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.92172928 -Hartree energ DENC = -3066.93430279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91118155 PAW double counting = 5932.51805075 -5871.07467533 entropy T*S EENTRO = 0.01764523 eigenvalues EBANDS = -567.28477652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28999663 eV energy without entropy = -91.30764186 energy(sigma->0) = -91.29587837 -------------------------------------------------------------------------------------------------------- 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 -79.7427 2 -79.7777 3 -79.6566 4 -79.6920 5 -93.1011 6 -93.1747 7 -93.0470 8 -93.2198 9 -39.6602 10 -39.6171 11 -39.6862 12 -39.6941 13 -39.6693 14 -39.6390 15 -40.5913 16 -39.8122 17 -39.7166 18 -40.5742 E-fermi : -5.7344 XC(G=0): -2.5777 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3474 2.00000 2 -23.8255 2.00000 3 -23.7859 2.00000 4 -23.2488 2.00000 5 -14.2878 2.00000 6 -13.0848 2.00000 7 -13.0200 2.00000 8 -11.0616 2.00000 9 -10.3508 2.00000 10 -9.6281 2.00000 11 -9.3852 2.00000 12 -9.3080 2.00000 13 -9.1947 2.00000 14 -9.0230 2.00000 15 -8.7305 2.00000 16 -8.6598 2.00000 17 -8.1437 2.00000 18 -7.6029 2.00000 19 -7.5360 2.00000 20 -7.2277 2.00000 21 -7.0636 2.00000 22 -6.8571 2.00000 23 -6.2392 2.00208 24 -6.1262 2.01820 25 -5.8896 1.96743 26 0.1809 0.00000 27 0.3623 0.00000 28 0.5105 0.00000 29 0.6126 0.00000 30 0.7926 0.00000 31 1.2016 0.00000 32 1.3904 0.00000 33 1.5018 0.00000 34 1.5653 0.00000 35 1.7867 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3479 2.00000 2 -23.8260 2.00000 3 -23.7863 2.00000 4 -23.2494 2.00000 5 -14.2880 2.00000 6 -13.0851 2.00000 7 -13.0205 2.00000 8 -11.0621 2.00000 9 -10.3493 2.00000 10 -9.6296 2.00000 11 -9.3855 2.00000 12 -9.3087 2.00000 13 -9.1967 2.00000 14 -9.0233 2.00000 15 -8.7297 2.00000 16 -8.6610 2.00000 17 -8.1438 2.00000 18 -7.6043 2.00000 19 -7.5374 2.00000 20 -7.2280 2.00000 21 -7.0644 2.00000 22 -6.8579 2.00000 23 -6.2397 2.00205 24 -6.1237 2.01892 25 -5.8959 1.98393 26 0.3081 0.00000 27 0.3378 0.00000 28 0.4834 0.00000 29 0.7498 0.00000 30 0.8244 0.00000 31 0.9457 0.00000 32 1.3407 0.00000 33 1.4732 0.00000 34 1.5221 0.00000 35 1.7745 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2899966261 eV energy without entropy= -91.3076418586 energy(sigma->0) = -91.29587837 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.234 2.982 0.005 4.220 3 1.239 2.971 0.005 4.215 4 1.240 2.963 0.005 4.208 5 0.674 0.958 0.308 1.940 6 0.671 0.957 0.310 1.938 7 0.676 0.970 0.312 1.958 8 0.673 0.949 0.298 1.921 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 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): 159.614 User time (sec): 158.710 System time (sec): 0.904 Elapsed time (sec): 160.002 Maximum memory used (kb): 887056. Average memory used (kb): N/A Minor page faults: 165668 Major page faults: 0 Voluntary context switches: 4670