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 09:56:50 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.458 0.260 0.481- 6 1.64 5 1.64 2 0.546 0.491 0.374- 6 1.64 8 1.65 3 0.306 0.365 0.679- 5 1.63 7 1.65 4 0.291 0.632 0.626- 18 0.96 7 1.65 5 0.325 0.242 0.575- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.590 0.344 0.432- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.251 0.512 0.730- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.564 0.655 0.374- 17 1.50 16 1.50 15 1.50 2 1.65 9 0.341 0.115 0.652- 5 1.49 10 0.208 0.235 0.482- 5 1.49 11 0.653 0.268 0.321- 6 1.49 12 0.685 0.361 0.547- 6 1.50 13 0.104 0.499 0.751- 7 1.49 14 0.321 0.549 0.855- 7 1.48 15 0.427 0.716 0.369- 8 1.50 16 0.639 0.697 0.251- 8 1.50 17 0.635 0.699 0.498- 8 1.50 18 0.265 0.631 0.534- 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) 0.458443000 0.260315400 0.480772780 0.545930160 0.491013680 0.373943090 0.306077940 0.365018580 0.679325240 0.290698090 0.632345290 0.625814040 0.324897960 0.241537580 0.574673460 0.590375630 0.344050860 0.431997800 0.250785640 0.511573860 0.730434110 0.563978880 0.655291840 0.373592020 0.341326120 0.115431890 0.652200120 0.208013040 0.235033230 0.481703180 0.653480860 0.268245460 0.320655670 0.684819950 0.360941190 0.547267990 0.103891380 0.499079150 0.751304880 0.320890640 0.549179770 0.855366640 0.426770100 0.716198990 0.369220650 0.639389120 0.697213410 0.251214560 0.634838190 0.698818160 0.498054420 0.265479360 0.631229650 0.533516940 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) 0.45844300 0.26031540 0.48077278 0.54593016 0.49101368 0.37394309 0.30607794 0.36501858 0.67932524 0.29069809 0.63234529 0.62581404 0.32489796 0.24153758 0.57467346 0.59037563 0.34405086 0.43199780 0.25078564 0.51157386 0.73043411 0.56397888 0.65529184 0.37359202 0.34132612 0.11543189 0.65220012 0.20801304 0.23503323 0.48170318 0.65348086 0.26824546 0.32065567 0.68481995 0.36094119 0.54726799 0.10389138 0.49907915 0.75130488 0.32089064 0.54917977 0.85536664 0.42677010 0.71619899 0.36922065 0.63938912 0.69721341 0.25121456 0.63483819 0.69881816 0.49805442 0.26547936 0.63122965 0.53351694 position of ions in cartesian coordinates (Angst): 4.58443000 2.60315400 4.80772780 5.45930160 4.91013680 3.73943090 3.06077940 3.65018580 6.79325240 2.90698090 6.32345290 6.25814040 3.24897960 2.41537580 5.74673460 5.90375630 3.44050860 4.31997800 2.50785640 5.11573860 7.30434110 5.63978880 6.55291840 3.73592020 3.41326120 1.15431890 6.52200120 2.08013040 2.35033230 4.81703180 6.53480860 2.68245460 3.20655670 6.84819950 3.60941190 5.47267990 1.03891380 4.99079150 7.51304880 3.20890640 5.49179770 8.55366640 4.26770100 7.16198990 3.69220650 6.39389120 6.97213410 2.51214560 6.34838190 6.98818160 4.98054420 2.65479360 6.31229650 5.33516940 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 4069 (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) : 0.3635335E+03 (-0.1432518E+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 = 845.08499323 -Hartree energ DENC = -2639.19414798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80360149 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00084494 eigenvalues EBANDS = -274.88665296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.53345671 eV energy without entropy = 363.53261177 energy(sigma->0) = 363.53317507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622851E+03 (-0.3497310E+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 = 845.08499323 -Hartree energ DENC = -2639.19414798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80360149 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144967 eigenvalues EBANDS = -637.17231189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.24840252 eV energy without entropy = 1.24695284 energy(sigma->0) = 1.24791929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9711254E+02 (-0.9680070E+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 = 845.08499323 -Hartree energ DENC = -2639.19414798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80360149 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02083303 eigenvalues EBANDS = -734.30423861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.86414085 eV energy without entropy = -95.88497388 energy(sigma->0) = -95.87108519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4436132E+01 (-0.4426943E+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 = 845.08499323 -Hartree energ DENC = -2639.19414798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80360149 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02666562 eigenvalues EBANDS = -738.74620284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30027248 eV energy without entropy = -100.32693811 energy(sigma->0) = -100.30916102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8583118E-01 (-0.8580864E-01) number of electron 50.0000036 magnetization augmentation part 2.6856644 magnetization Broyden mixing: rms(total) = 0.22272E+01 rms(broyden)= 0.22261E+01 rms(prec ) = 0.27397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2639.19414798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80360149 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633491 eigenvalues EBANDS = -738.83170331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38610366 eV energy without entropy = -100.41243858 energy(sigma->0) = -100.39488197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8703351E+01 (-0.3152572E+01) number of electron 50.0000031 magnetization augmentation part 2.1217694 magnetization Broyden mixing: rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01 rms(prec ) = 0.13043E+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 = 845.08499323 -Hartree energ DENC = -2742.93597986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59570325 PAW double counting = 3106.98637689 -3045.41660691 entropy T*S EENTRO = 0.02567480 eigenvalues EBANDS = -631.65806551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68275292 eV energy without entropy = -91.70842772 energy(sigma->0) = -91.69131118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8275477E+00 (-0.1795410E+00) number of electron 50.0000030 magnetization augmentation part 2.0343340 magnetization Broyden mixing: rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00 rms(prec ) = 0.59035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 1.1351 1.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2769.20159993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69162211 PAW double counting = 4730.62955606 -4669.17627567 entropy T*S EENTRO = 0.02557652 eigenvalues EBANDS = -606.54422871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85520519 eV energy without entropy = -90.88078170 energy(sigma->0) = -90.86373069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3850024E+00 (-0.5431159E-01) number of electron 50.0000030 magnetization augmentation part 2.0548439 magnetization Broyden mixing: rms(total) = 0.17076E+00 rms(broyden)= 0.17075E+00 rms(prec ) = 0.23242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.1980 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2784.40537102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94195220 PAW double counting = 5440.13891532 -5378.69229029 entropy T*S EENTRO = 0.02505807 eigenvalues EBANDS = -592.19861151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47020280 eV energy without entropy = -90.49526087 energy(sigma->0) = -90.47855549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9015238E-01 (-0.1348639E-01) number of electron 50.0000030 magnetization augmentation part 2.0589237 magnetization Broyden mixing: rms(total) = 0.43416E-01 rms(broyden)= 0.43394E-01 rms(prec ) = 0.86950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 2.3735 1.1084 1.1084 1.4827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2800.43773526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97579905 PAW double counting = 5746.51248145 -5685.11873384 entropy T*S EENTRO = 0.02483837 eigenvalues EBANDS = -577.05684462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38005042 eV energy without entropy = -90.40488879 energy(sigma->0) = -90.38832988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5996292E-02 (-0.4618554E-02) number of electron 50.0000030 magnetization augmentation part 2.0486700 magnetization Broyden mixing: rms(total) = 0.32879E-01 rms(broyden)= 0.32863E-01 rms(prec ) = 0.57199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 2.1625 2.1625 0.9169 1.1242 1.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2808.80361046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33359092 PAW double counting = 5778.38348600 -5717.00451879 entropy T*S EENTRO = 0.02474729 eigenvalues EBANDS = -569.02789351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37405413 eV energy without entropy = -90.39880142 energy(sigma->0) = -90.38230323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4196798E-02 (-0.7844171E-03) number of electron 50.0000030 magnetization augmentation part 2.0525975 magnetization Broyden mixing: rms(total) = 0.11457E-01 rms(broyden)= 0.11449E-01 rms(prec ) = 0.33179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 2.6274 2.1718 1.0353 1.0353 1.1418 1.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2809.66108261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27419153 PAW double counting = 5726.93201307 -5665.51852947 entropy T*S EENTRO = 0.02485512 eigenvalues EBANDS = -568.14984300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37825093 eV energy without entropy = -90.40310605 energy(sigma->0) = -90.38653597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3077792E-02 (-0.5248377E-03) number of electron 50.0000030 magnetization augmentation part 2.0540393 magnetization Broyden mixing: rms(total) = 0.12015E-01 rms(broyden)= 0.12011E-01 rms(prec ) = 0.23599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 2.6787 2.6787 1.1707 1.1707 0.9691 1.0304 1.0304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2812.53377396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36741989 PAW double counting = 5731.19796307 -5669.77687323 entropy T*S EENTRO = 0.02477985 eigenvalues EBANDS = -565.38098877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38132872 eV energy without entropy = -90.40610858 energy(sigma->0) = -90.38958867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.3849928E-02 (-0.1591821E-03) number of electron 50.0000030 magnetization augmentation part 2.0532873 magnetization Broyden mixing: rms(total) = 0.79705E-02 rms(broyden)= 0.79684E-02 rms(prec ) = 0.14679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6794 3.5061 2.3669 2.3669 0.9467 1.1093 1.1093 1.0149 1.0149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2813.77741260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36716651 PAW double counting = 5714.85339473 -5653.42565124 entropy T*S EENTRO = 0.02470732 eigenvalues EBANDS = -564.14752779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38517865 eV energy without entropy = -90.40988597 energy(sigma->0) = -90.39341442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3509669E-02 (-0.1240023E-03) number of electron 50.0000030 magnetization augmentation part 2.0517411 magnetization Broyden mixing: rms(total) = 0.56243E-02 rms(broyden)= 0.56224E-02 rms(prec ) = 0.86724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 4.5230 2.5715 2.2959 1.1668 1.1668 1.0838 0.9236 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.27465520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41338260 PAW double counting = 5729.78687126 -5668.35973227 entropy T*S EENTRO = 0.02468541 eigenvalues EBANDS = -562.69938454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38868832 eV energy without entropy = -90.41337373 energy(sigma->0) = -90.39691679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1822630E-02 (-0.2330323E-04) number of electron 50.0000030 magnetization augmentation part 2.0518453 magnetization Broyden mixing: rms(total) = 0.27015E-02 rms(broyden)= 0.27011E-02 rms(prec ) = 0.48301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8902 5.7262 2.7138 2.3498 1.8850 1.0283 1.0283 1.1226 1.1226 0.9421 0.9827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.48009954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40558101 PAW double counting = 5721.89304393 -5660.46572442 entropy T*S EENTRO = 0.02467392 eigenvalues EBANDS = -562.48813027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39051095 eV energy without entropy = -90.41518487 energy(sigma->0) = -90.39873559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1693811E-02 (-0.4621206E-04) number of electron 50.0000030 magnetization augmentation part 2.0530077 magnetization Broyden mixing: rms(total) = 0.31742E-02 rms(broyden)= 0.31719E-02 rms(prec ) = 0.42820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8360 5.9254 2.7762 2.5666 1.6686 1.0278 1.0278 1.1199 1.1199 1.0440 1.0440 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.45677194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39443668 PAW double counting = 5719.27320651 -5657.84449157 entropy T*S EENTRO = 0.02468599 eigenvalues EBANDS = -562.50341486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39220476 eV energy without entropy = -90.41689075 energy(sigma->0) = -90.40043342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3921976E-03 (-0.1073355E-04) number of electron 50.0000030 magnetization augmentation part 2.0524242 magnetization Broyden mixing: rms(total) = 0.16452E-02 rms(broyden)= 0.16446E-02 rms(prec ) = 0.22472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7792 6.0790 2.8442 2.3516 1.8165 1.0659 1.0659 1.1974 1.1974 0.9720 0.9720 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.54060391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39907343 PAW double counting = 5723.32824931 -5661.90087109 entropy T*S EENTRO = 0.02468967 eigenvalues EBANDS = -562.42327879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39259696 eV energy without entropy = -90.41728662 energy(sigma->0) = -90.40082685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1957569E-03 (-0.4710712E-05) number of electron 50.0000030 magnetization augmentation part 2.0524039 magnetization Broyden mixing: rms(total) = 0.95158E-03 rms(broyden)= 0.95085E-03 rms(prec ) = 0.14714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 6.7718 3.3531 2.5980 2.0996 1.3861 1.0980 1.0980 0.9509 1.0009 0.9994 0.9994 0.9628 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.49749154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39600114 PAW double counting = 5722.93987898 -5661.51221621 entropy T*S EENTRO = 0.02467445 eigenvalues EBANDS = -562.46378397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39279272 eV energy without entropy = -90.41746717 energy(sigma->0) = -90.40101753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.2376859E-03 (-0.2709296E-05) number of electron 50.0000030 magnetization augmentation part 2.0523169 magnetization Broyden mixing: rms(total) = 0.59422E-03 rms(broyden)= 0.59389E-03 rms(prec ) = 0.83613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 6.9964 3.8677 2.4946 2.3427 1.6128 1.0520 1.0520 0.9926 0.9926 1.1282 1.1282 1.0504 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.50321521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39563136 PAW double counting = 5723.60756952 -5662.18030114 entropy T*S EENTRO = 0.02465915 eigenvalues EBANDS = -562.45751851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39303040 eV energy without entropy = -90.41768956 energy(sigma->0) = -90.40125012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8375134E-04 (-0.1327881E-05) number of electron 50.0000030 magnetization augmentation part 2.0524083 magnetization Broyden mixing: rms(total) = 0.31560E-03 rms(broyden)= 0.31528E-03 rms(prec ) = 0.45049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9375 7.3626 4.2906 2.5999 2.5999 1.5259 1.5259 1.0237 1.0237 1.0322 1.0322 1.1024 1.1024 1.0073 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.47587141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39386463 PAW double counting = 5722.90167381 -5661.47399884 entropy T*S EENTRO = 0.02465444 eigenvalues EBANDS = -562.48358121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39311415 eV energy without entropy = -90.41776859 energy(sigma->0) = -90.40133230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.4900200E-04 (-0.5832778E-06) number of electron 50.0000030 magnetization augmentation part 2.0524211 magnetization Broyden mixing: rms(total) = 0.18179E-03 rms(broyden)= 0.18175E-03 rms(prec ) = 0.24554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9387 7.5934 4.5371 2.6161 2.5449 1.6968 1.6968 1.0766 1.0766 1.0161 1.0161 1.1235 1.1235 1.1600 0.9025 0.9025 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.46844664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39376010 PAW double counting = 5722.69281439 -5661.26509380 entropy T*S EENTRO = 0.02465511 eigenvalues EBANDS = -562.49099674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39316316 eV energy without entropy = -90.41781826 energy(sigma->0) = -90.40138152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1268012E-04 (-0.3603919E-06) number of electron 50.0000030 magnetization augmentation part 2.0524207 magnetization Broyden mixing: rms(total) = 0.26819E-03 rms(broyden)= 0.26807E-03 rms(prec ) = 0.33287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 7.6124 4.5919 2.6636 2.3564 1.8415 1.5674 1.5674 1.0785 1.0785 1.0403 1.0403 0.9132 0.9132 1.0782 1.0782 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.47318652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39414961 PAW double counting = 5722.72823954 -5661.30052750 entropy T*S EENTRO = 0.02465882 eigenvalues EBANDS = -562.48665421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39317584 eV energy without entropy = -90.41783465 energy(sigma->0) = -90.40139544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2615912E-05 (-0.7883237E-07) number of electron 50.0000030 magnetization augmentation part 2.0524207 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.08499323 -Hartree energ DENC = -2815.47563879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39423692 PAW double counting = 5722.72635734 -5661.29866030 entropy T*S EENTRO = 0.02465956 eigenvalues EBANDS = -562.48427760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39317845 eV energy without entropy = -90.41783801 energy(sigma->0) = -90.40139830 -------------------------------------------------------------------------------------------------------- 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 -79.6828 2 -79.6291 3 -79.6945 4 -79.6270 5 -93.1316 6 -93.0900 7 -92.9608 8 -92.7984 9 -39.6597 10 -39.6548 11 -39.5701 12 -39.5862 13 -39.5102 14 -39.5539 15 -39.7220 16 -39.7079 17 -39.6871 18 -44.1310 E-fermi : -5.7587 XC(G=0): -2.6721 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2424 2.00000 2 -23.9941 2.00000 3 -23.6459 2.00000 4 -23.3299 2.00000 5 -14.1451 2.00000 6 -13.4568 2.00000 7 -12.6528 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-.120E+02 -.560E+01 -.713E+01 -.134E-02 -.651E-03 -.202E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.58443 2.60315 4.80773 -0.047175 -0.005593 0.078376 5.45930 4.91014 3.73943 0.047185 0.053360 0.010880 3.06078 3.65019 6.79325 0.001792 0.124875 0.139490 2.90698 6.32345 6.25814 0.239546 0.100723 0.578969 3.24898 2.41538 5.74673 0.068778 -0.151219 -0.222028 5.90376 3.44051 4.31998 0.111894 0.071963 -0.023072 2.50786 5.11574 7.30434 0.039327 -0.071101 0.003569 5.63979 6.55292 3.73592 -0.154983 -0.091460 0.066695 3.41326 1.15432 6.52200 -0.023772 0.056473 -0.008753 2.08013 2.35033 4.81703 0.009414 -0.002497 0.073743 6.53481 2.68245 3.20656 -0.030979 -0.021933 0.042240 6.84820 3.60941 5.47268 -0.104905 0.017313 -0.088666 1.03891 4.99079 7.51305 -0.038203 0.022830 -0.073075 3.20891 5.49180 8.55367 0.014298 -0.048450 0.042497 4.26770 7.16199 3.69221 0.148046 -0.027089 -0.011059 6.39389 6.97213 2.51215 -0.018001 -0.023608 0.106510 6.34838 6.98818 4.98054 -0.007836 0.029479 -0.113902 2.65479 6.31230 5.33517 -0.254426 -0.034066 -0.602416 ----------------------------------------------------------------------------------- total drift: -0.006279 0.008192 0.014368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3931784511 eV energy without entropy= -90.4178380101 energy(sigma->0) = -90.40139830 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.004 4.218 2 1.233 2.974 0.005 4.212 3 1.233 2.983 0.004 4.220 4 1.243 2.960 0.010 4.213 5 0.669 0.956 0.312 1.938 6 0.669 0.955 0.309 1.933 7 0.674 0.960 0.303 1.937 8 0.686 0.969 0.200 1.855 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.422 User time (sec): 159.494 System time (sec): 0.928 Elapsed time (sec): 160.572 Maximum memory used (kb): 890116. Average memory used (kb): N/A Minor page faults: 177096 Major page faults: 0 Voluntary context switches: 4014