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 03:23:17 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 0.465 0.248 0.488- 6 1.64 5 1.64 2 0.529 0.483 0.371- 6 1.64 8 1.65 3 0.322 0.365 0.686- 5 1.64 7 1.65 4 0.270 0.621 0.601- 18 0.96 7 1.66 5 0.329 0.240 0.579- 9 1.49 10 1.50 3 1.64 1 1.64 6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.510 0.724- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.548 0.647 0.366- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.335 0.112 0.656- 5 1.49 10 0.211 0.244 0.487- 5 1.50 11 0.652 0.266 0.320- 6 1.48 12 0.684 0.370 0.539- 6 1.49 13 0.107 0.492 0.742- 7 1.49 14 0.323 0.556 0.846- 7 1.48 15 0.416 0.705 0.328- 8 1.49 16 0.652 0.685 0.266- 8 1.50 17 0.587 0.701 0.500- 8 1.50 18 0.341 0.686 0.602- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464907160 0.248025820 0.487768610 0.529478660 0.482657900 0.371460230 0.321943070 0.364806530 0.686125200 0.270401790 0.620836890 0.601110100 0.328724390 0.240198970 0.579338720 0.587272180 0.340630300 0.430247070 0.253227520 0.510193870 0.723764960 0.547674100 0.646649670 0.365693120 0.334741990 0.112313280 0.656028820 0.210760640 0.243755950 0.487198730 0.651907180 0.266110340 0.320109990 0.684167510 0.370021320 0.538884280 0.106688700 0.492086780 0.741610200 0.322734850 0.556442820 0.846082770 0.415891330 0.705355410 0.328236440 0.652045830 0.684667890 0.265542140 0.586803790 0.701355720 0.500131490 0.340715400 0.686408490 0.601725260 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) 0.46490716 0.24802582 0.48776861 0.52947866 0.48265790 0.37146023 0.32194307 0.36480653 0.68612520 0.27040179 0.62083689 0.60111010 0.32872439 0.24019897 0.57933872 0.58727218 0.34063030 0.43024707 0.25322752 0.51019387 0.72376496 0.54767410 0.64664967 0.36569312 0.33474199 0.11231328 0.65602882 0.21076064 0.24375595 0.48719873 0.65190718 0.26611034 0.32010999 0.68416751 0.37002132 0.53888428 0.10668870 0.49208678 0.74161020 0.32273485 0.55644282 0.84608277 0.41589133 0.70535541 0.32823644 0.65204583 0.68466789 0.26554214 0.58680379 0.70135572 0.50013149 0.34071540 0.68640849 0.60172526 position of ions in cartesian coordinates (Angst): 4.64907160 2.48025820 4.87768610 5.29478660 4.82657900 3.71460230 3.21943070 3.64806530 6.86125200 2.70401790 6.20836890 6.01110100 3.28724390 2.40198970 5.79338720 5.87272180 3.40630300 4.30247070 2.53227520 5.10193870 7.23764960 5.47674100 6.46649670 3.65693120 3.34741990 1.12313280 6.56028820 2.10760640 2.43755950 4.87198730 6.51907180 2.66110340 3.20109990 6.84167510 3.70021320 5.38884280 1.06688700 4.92086780 7.41610200 3.22734850 5.56442820 8.46082770 4.15891330 7.05355410 3.28236440 6.52045830 6.84667890 2.65542140 5.86803790 7.01355720 5.00131490 3.40715400 6.86408490 6.01725260 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 4066 (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) : 0.3635555E+03 (-0.1432688E+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 = 865.16968100 -Hartree energ DENC = -2660.26639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81274711 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00350915 eigenvalues EBANDS = -273.88884488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.55551305 eV energy without entropy = 363.55200390 energy(sigma->0) = 363.55434334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3607962E+03 (-0.3477524E+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 = 865.16968100 -Hartree energ DENC = -2660.26639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81274711 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00961295 eigenvalues EBANDS = -634.69117313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.75928859 eV energy without entropy = 2.74967564 energy(sigma->0) = 2.75608428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9829898E+02 (-0.9796132E+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 = 865.16968100 -Hartree energ DENC = -2660.26639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81274711 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02002418 eigenvalues EBANDS = -733.00056840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53969544 eV energy without entropy = -95.55971962 energy(sigma->0) = -95.54637017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4656445E+01 (-0.4644715E+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 = 865.16968100 -Hartree energ DENC = -2660.26639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81274711 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02586362 eigenvalues EBANDS = -737.66285272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19614031 eV energy without entropy = -100.22200394 energy(sigma->0) = -100.20476152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9081770E-01 (-0.9078365E-01) number of electron 50.0000100 magnetization augmentation part 2.6723772 magnetization Broyden mixing: rms(total) = 0.22155E+01 rms(broyden)= 0.22145E+01 rms(prec ) = 0.27275E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2660.26639732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81274711 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02540458 eigenvalues EBANDS = -737.75321137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28695801 eV energy without entropy = -100.31236259 energy(sigma->0) = -100.29542621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8623154E+01 (-0.3098996E+01) number of electron 50.0000083 magnetization augmentation part 2.1090041 magnetization Broyden mixing: rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01 rms(prec ) = 0.12999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2763.28582164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57651259 PAW double counting = 3094.23018521 -3032.64107554 entropy T*S EENTRO = 0.02199783 eigenvalues EBANDS = -631.37043453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66380389 eV energy without entropy = -91.68580172 energy(sigma->0) = -91.67113650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8084519E+00 (-0.1853272E+00) number of electron 50.0000081 magnetization augmentation part 2.0210073 magnetization Broyden mixing: rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.59070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.1475 1.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2789.39875439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65800758 PAW double counting = 4704.73991456 -4643.25869017 entropy T*S EENTRO = 0.02016482 eigenvalues EBANDS = -606.42082664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85535204 eV energy without entropy = -90.87551686 energy(sigma->0) = -90.86207365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813133E+00 (-0.5576686E-01) number of electron 50.0000082 magnetization augmentation part 2.0451441 magnetization Broyden mixing: rms(total) = 0.16914E+00 rms(broyden)= 0.16913E+00 rms(prec ) = 0.23078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2002 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2804.17455445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88062170 PAW double counting = 5403.48055660 -5341.99877632 entropy T*S EENTRO = 0.01879964 eigenvalues EBANDS = -592.48551807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47403870 eV energy without entropy = -90.49283834 energy(sigma->0) = -90.48030525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8792840E-01 (-0.1373639E-01) number of electron 50.0000082 magnetization augmentation part 2.0481427 magnetization Broyden mixing: rms(total) = 0.43052E-01 rms(broyden)= 0.43028E-01 rms(prec ) = 0.86067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 2.3861 1.1045 1.1045 1.5163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2820.35781706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92247552 PAW double counting = 5710.84070719 -5649.41667905 entropy T*S EENTRO = 0.01827967 eigenvalues EBANDS = -577.19790878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38611030 eV energy without entropy = -90.40438998 energy(sigma->0) = -90.39220353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5950327E-02 (-0.5019018E-02) number of electron 50.0000082 magnetization augmentation part 2.0370222 magnetization Broyden mixing: rms(total) = 0.33026E-01 rms(broyden)= 0.33012E-01 rms(prec ) = 0.55220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 2.2672 2.2672 0.9226 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2829.32082927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30018155 PAW double counting = 5746.85379884 -5685.44447870 entropy T*S EENTRO = 0.01788662 eigenvalues EBANDS = -568.59155121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38015998 eV energy without entropy = -90.39804660 energy(sigma->0) = -90.38612218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3582364E-02 (-0.7850283E-03) number of electron 50.0000082 magnetization augmentation part 2.0399766 magnetization Broyden mixing: rms(total) = 0.13157E-01 rms(broyden)= 0.13156E-01 rms(prec ) = 0.32287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 2.6778 1.9040 1.0224 1.2288 1.2364 1.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2829.97413431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23030094 PAW double counting = 5690.57540387 -5629.13102032 entropy T*S EENTRO = 0.01780688 eigenvalues EBANDS = -567.90693160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38374234 eV energy without entropy = -90.40154922 energy(sigma->0) = -90.38967797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3277559E-02 (-0.7680008E-03) number of electron 50.0000082 magnetization augmentation part 2.0441810 magnetization Broyden mixing: rms(total) = 0.13993E-01 rms(broyden)= 0.13982E-01 rms(prec ) = 0.24270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 2.6283 2.6283 0.9587 1.1350 1.1350 1.0662 1.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2832.55393557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30891871 PAW double counting = 5691.64275296 -5630.18568248 entropy T*S EENTRO = 0.01761982 eigenvalues EBANDS = -565.42152554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38701990 eV energy without entropy = -90.40463972 energy(sigma->0) = -90.39289317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.2398572E-02 (-0.2040325E-03) number of electron 50.0000082 magnetization augmentation part 2.0423951 magnetization Broyden mixing: rms(total) = 0.82181E-02 rms(broyden)= 0.82161E-02 rms(prec ) = 0.15485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 3.3073 2.5283 2.0834 0.9319 1.0916 1.0916 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2833.41981419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29686881 PAW double counting = 5673.68932661 -5612.23039581 entropy T*S EENTRO = 0.01759034 eigenvalues EBANDS = -564.54782643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38941847 eV energy without entropy = -90.40700881 energy(sigma->0) = -90.39528192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3259091E-02 (-0.1499124E-03) number of electron 50.0000082 magnetization augmentation part 2.0408925 magnetization Broyden mixing: rms(total) = 0.69569E-02 rms(broyden)= 0.69539E-02 rms(prec ) = 0.10343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 4.3241 2.4175 2.4175 1.1398 1.1398 1.0730 0.8926 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2834.97398404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33761118 PAW double counting = 5684.68545792 -5623.22722909 entropy T*S EENTRO = 0.01748061 eigenvalues EBANDS = -563.03684634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39267756 eV energy without entropy = -90.41015817 energy(sigma->0) = -90.39850443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1962563E-02 (-0.3476214E-04) number of electron 50.0000082 magnetization augmentation part 2.0399452 magnetization Broyden mixing: rms(total) = 0.54421E-02 rms(broyden)= 0.54412E-02 rms(prec ) = 0.77617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7753 5.1454 2.6839 2.3434 1.4315 1.0596 1.0596 1.0797 1.0797 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.47999826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35082231 PAW double counting = 5688.61847202 -5627.16261219 entropy T*S EENTRO = 0.01744841 eigenvalues EBANDS = -562.54360462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39464013 eV energy without entropy = -90.41208854 energy(sigma->0) = -90.40045626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1491880E-02 (-0.1049323E-03) number of electron 50.0000082 magnetization augmentation part 2.0422666 magnetization Broyden mixing: rms(total) = 0.38584E-02 rms(broyden)= 0.38528E-02 rms(prec ) = 0.53278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8604 5.9314 2.9235 2.6067 1.7837 1.0193 1.0193 1.1358 1.1358 1.0994 0.9498 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.36083543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33245926 PAW double counting = 5681.63973437 -5620.17870370 entropy T*S EENTRO = 0.01745896 eigenvalues EBANDS = -562.65107767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39613201 eV energy without entropy = -90.41359097 energy(sigma->0) = -90.40195166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.8037734E-03 (-0.1615149E-04) number of electron 50.0000082 magnetization augmentation part 2.0421363 magnetization Broyden mixing: rms(total) = 0.28833E-02 rms(broyden)= 0.28831E-02 rms(prec ) = 0.35828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8472 6.3355 3.0354 2.4895 2.0807 1.0247 1.0247 1.1510 1.1510 1.0759 0.9371 0.9302 0.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.45001483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33363533 PAW double counting = 5684.20481173 -5622.74482817 entropy T*S EENTRO = 0.01746382 eigenvalues EBANDS = -562.56283585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39693578 eV energy without entropy = -90.41439960 energy(sigma->0) = -90.40275705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2525525E-03 (-0.7256460E-05) number of electron 50.0000082 magnetization augmentation part 2.0419653 magnetization Broyden mixing: rms(total) = 0.13747E-02 rms(broyden)= 0.13740E-02 rms(prec ) = 0.17936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9341 6.8520 3.3032 2.4622 2.4622 1.7087 1.0545 1.0545 1.1895 1.1895 1.0460 1.0460 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.39905760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33016436 PAW double counting = 5684.48199723 -5623.02156845 entropy T*S EENTRO = 0.01745273 eigenvalues EBANDS = -562.61100881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39718833 eV energy without entropy = -90.41464107 energy(sigma->0) = -90.40300591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2008542E-03 (-0.6434031E-05) number of electron 50.0000082 magnetization augmentation part 2.0413544 magnetization Broyden mixing: rms(total) = 0.77914E-03 rms(broyden)= 0.77782E-03 rms(prec ) = 0.99484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 7.2886 4.0595 2.6446 2.2900 1.6397 1.0446 1.0446 1.1485 1.1485 1.0977 1.0977 0.9367 0.9003 0.7824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.43571449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33294777 PAW double counting = 5687.09515623 -5625.63557644 entropy T*S EENTRO = 0.01743754 eigenvalues EBANDS = -562.57647199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39738919 eV energy without entropy = -90.41482673 energy(sigma->0) = -90.40320170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1923749E-04 (-0.6848948E-06) number of electron 50.0000082 magnetization augmentation part 2.0413775 magnetization Broyden mixing: rms(total) = 0.73698E-03 rms(broyden)= 0.73684E-03 rms(prec ) = 0.90236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.4715 4.0218 2.6241 2.1709 1.7567 1.1103 1.1103 1.1788 1.1788 1.1348 1.1348 0.9587 0.9019 0.8458 0.8458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.42711228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33234277 PAW double counting = 5686.74436161 -5625.28471664 entropy T*S EENTRO = 0.01744626 eigenvalues EBANDS = -562.58456234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39740843 eV energy without entropy = -90.41485468 energy(sigma->0) = -90.40322384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.2686091E-04 (-0.6651727E-06) number of electron 50.0000082 magnetization augmentation part 2.0414470 magnetization Broyden mixing: rms(total) = 0.64099E-03 rms(broyden)= 0.64087E-03 rms(prec ) = 0.81538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9207 7.6084 4.2706 2.5259 2.5259 2.2492 1.5165 1.0554 1.0554 1.0454 1.0454 1.0901 1.0901 0.9606 0.9606 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.42639583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33259499 PAW double counting = 5686.01231014 -5624.55275560 entropy T*S EENTRO = 0.01745579 eigenvalues EBANDS = -562.58547698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39743529 eV energy without entropy = -90.41489107 energy(sigma->0) = -90.40325388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.2515239E-04 (-0.4930379E-06) number of electron 50.0000082 magnetization augmentation part 2.0414758 magnetization Broyden mixing: rms(total) = 0.29578E-03 rms(broyden)= 0.29569E-03 rms(prec ) = 0.37282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.7507 4.6432 2.7917 2.6401 2.1506 1.7585 1.0720 1.0720 1.0580 1.0580 1.1316 1.1316 0.9882 0.9882 0.8928 0.8928 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.41195718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33194577 PAW double counting = 5685.20792419 -5623.74823695 entropy T*S EENTRO = 0.01745308 eigenvalues EBANDS = -562.59942155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39746044 eV energy without entropy = -90.41491352 energy(sigma->0) = -90.40327813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3428452E-05 (-0.6805874E-06) number of electron 50.0000082 magnetization augmentation part 2.0414758 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.16968100 -Hartree energ DENC = -2835.40254611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33137857 PAW double counting = 5685.16829818 -5623.70840768 entropy T*S EENTRO = 0.01744771 eigenvalues EBANDS = -562.60846674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39746387 eV energy without entropy = -90.41491158 energy(sigma->0) = -90.40327977 -------------------------------------------------------------------------------------------------------- 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 -79.6765 2 -79.6617 3 -79.6447 4 -79.6243 5 -93.1142 6 -93.0727 7 -93.0222 8 -92.8257 9 -39.6365 10 -39.5844 11 -39.6473 12 -39.6318 13 -39.6420 14 -39.6898 15 -39.7137 16 -39.7693 17 -39.8041 18 -44.0786 E-fermi : -5.7748 XC(G=0): -2.6644 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1916 2.00000 2 -23.9910 2.00000 3 -23.6454 2.00000 4 -23.3285 2.00000 5 -14.0581 2.00000 6 -13.3813 2.00000 7 -12.6340 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0.221E+02 0.225E+02 0.223E+02 0.360E-03 0.113E-02 0.230E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64907 2.48026 4.87769 0.015533 0.037325 0.017694 5.29479 4.82658 3.71460 0.086761 0.098234 -0.017504 3.21943 3.64807 6.86125 -0.084860 0.065945 -0.027850 2.70402 6.20837 6.01110 -0.445680 -0.407275 0.114018 3.28724 2.40199 5.79339 -0.056777 -0.067724 -0.089170 5.87272 3.40630 4.30247 -0.049464 0.076868 -0.003559 2.53228 5.10194 7.23765 0.131060 0.063073 -0.278943 5.47674 6.46650 3.65693 -0.116493 -0.040255 0.022946 3.34742 1.12313 6.56029 -0.012396 0.099809 -0.027558 2.10761 2.43756 4.87199 0.070774 0.005415 0.105553 6.51907 2.66110 3.20110 0.012361 -0.093432 -0.102616 6.84168 3.70021 5.38884 0.048596 0.005023 0.123397 1.06689 4.92087 7.41610 0.042439 -0.018623 -0.013350 3.22735 5.56443 8.46083 0.009313 0.073010 0.133824 4.15891 7.05355 3.28236 0.042707 0.020118 -0.044748 6.52046 6.84668 2.65542 -0.043363 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2.952 0.010 4.205 5 0.670 0.953 0.305 1.928 6 0.671 0.962 0.310 1.943 7 0.674 0.956 0.295 1.924 8 0.686 0.974 0.201 1.862 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 162.969 User time (sec): 162.150 System time (sec): 0.820 Elapsed time (sec): 163.161 Maximum memory used (kb): 888152. Average memory used (kb): N/A Minor page faults: 177091 Major page faults: 0 Voluntary context switches: 2514