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 05:43:51 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 0.264 0.492- 5 1.64 6 1.64 2 0.531 0.494 0.370- 6 1.64 8 1.66 3 0.306 0.351 0.700- 7 1.64 5 1.65 4 0.321 0.613 0.626- 18 0.97 7 1.66 5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.583 0.351 0.431- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.260 0.504 0.735- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.562 0.657 0.362- 15 1.49 16 1.49 17 1.50 2 1.66 9 0.340 0.105 0.649- 5 1.48 10 0.206 0.240 0.491- 5 1.49 11 0.641 0.270 0.320- 6 1.49 12 0.683 0.376 0.538- 6 1.50 13 0.110 0.513 0.733- 7 1.50 14 0.317 0.536 0.867- 7 1.48 15 0.435 0.726 0.325- 8 1.49 16 0.664 0.682 0.256- 8 1.49 17 0.611 0.708 0.494- 8 1.50 18 0.258 0.646 0.559- 4 0.97 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) 0.457827440 0.264481060 0.492452660 0.530843820 0.494362060 0.370080640 0.306280480 0.350521280 0.700499800 0.320563980 0.613062530 0.625510780 0.324054830 0.236931050 0.582498830 0.582669820 0.350928660 0.430757790 0.259517730 0.503617870 0.734692900 0.562145430 0.656871270 0.362056700 0.339732690 0.105287130 0.649189440 0.206296510 0.239540140 0.491155400 0.640578390 0.270083920 0.319681610 0.683477190 0.375721820 0.538439150 0.110034400 0.512759450 0.733426150 0.317366560 0.536317540 0.867358470 0.435441420 0.725621720 0.325069650 0.663597940 0.682050000 0.255594230 0.611262120 0.708497350 0.493600440 0.258395460 0.645863210 0.558993120 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) 0.45782744 0.26448106 0.49245266 0.53084382 0.49436206 0.37008064 0.30628048 0.35052128 0.70049980 0.32056398 0.61306253 0.62551078 0.32405483 0.23693105 0.58249883 0.58266982 0.35092866 0.43075779 0.25951773 0.50361787 0.73469290 0.56214543 0.65687127 0.36205670 0.33973269 0.10528713 0.64918944 0.20629651 0.23954014 0.49115540 0.64057839 0.27008392 0.31968161 0.68347719 0.37572182 0.53843915 0.11003440 0.51275945 0.73342615 0.31736656 0.53631754 0.86735847 0.43544142 0.72562172 0.32506965 0.66359794 0.68205000 0.25559423 0.61126212 0.70849735 0.49360044 0.25839546 0.64586321 0.55899312 position of ions in cartesian coordinates (Angst): 4.57827440 2.64481060 4.92452660 5.30843820 4.94362060 3.70080640 3.06280480 3.50521280 7.00499800 3.20563980 6.13062530 6.25510780 3.24054830 2.36931050 5.82498830 5.82669820 3.50928660 4.30757790 2.59517730 5.03617870 7.34692900 5.62145430 6.56871270 3.62056700 3.39732690 1.05287130 6.49189440 2.06296510 2.39540140 4.91155400 6.40578390 2.70083920 3.19681610 6.83477190 3.75721820 5.38439150 1.10034400 5.12759450 7.33426150 3.17366560 5.36317540 8.67358470 4.35441420 7.25621720 3.25069650 6.63597940 6.82050000 2.55594230 6.11262120 7.08497350 4.93600440 2.58395460 6.45863210 5.58993120 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3634949E+03 (-0.1432246E+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 = 861.84143085 -Hartree energ DENC = -2656.95847864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77501122 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00243699 eigenvalues EBANDS = -273.89036430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.49485411 eV energy without entropy = 363.49241712 energy(sigma->0) = 363.49404178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3636167E+03 (-0.3536964E+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 = 861.84143085 -Hartree energ DENC = -2656.95847864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77501122 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00165256 eigenvalues EBANDS = -637.50625164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.12181766 eV energy without entropy = -0.12347022 energy(sigma->0) = -0.12236851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9591414E+02 (-0.9560395E+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 = 861.84143085 -Hartree energ DENC = -2656.95847864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77501122 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02389927 eigenvalues EBANDS = -733.44263782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03595713 eV energy without entropy = -96.05985640 energy(sigma->0) = -96.04392355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4217452E+01 (-0.4205657E+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 = 861.84143085 -Hartree energ DENC = -2656.95847864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77501122 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02754637 eigenvalues EBANDS = -737.66373697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25340918 eV energy without entropy = -100.28095554 energy(sigma->0) = -100.26259130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8373516E-01 (-0.8370011E-01) number of electron 50.0000024 magnetization augmentation part 2.6707531 magnetization Broyden mixing: rms(total) = 0.22179E+01 rms(broyden)= 0.22169E+01 rms(prec ) = 0.27301E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2656.95847864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77501122 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02728056 eigenvalues EBANDS = -737.74720632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33714433 eV energy without entropy = -100.36442490 energy(sigma->0) = -100.34623785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8618991E+01 (-0.3100729E+01) number of electron 50.0000020 magnetization augmentation part 2.1079288 magnetization Broyden mixing: rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01 rms(prec ) = 0.13014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2760.30818524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52863139 PAW double counting = 3098.73422708 -3037.14233104 entropy T*S EENTRO = 0.02857170 eigenvalues EBANDS = -631.03564898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71815305 eV energy without entropy = -91.74672475 energy(sigma->0) = -91.72767695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8351006E+00 (-0.1821270E+00) number of electron 50.0000020 magnetization augmentation part 2.0212655 magnetization Broyden mixing: rms(total) = 0.48339E+00 rms(broyden)= 0.48333E+00 rms(prec ) = 0.59209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1383 1.3837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2786.86973169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62531474 PAW double counting = 4712.68305300 -4651.19746697 entropy T*S EENTRO = 0.02776321 eigenvalues EBANDS = -605.62856683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88305248 eV energy without entropy = -90.91081569 energy(sigma->0) = -90.89230689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3944601E+00 (-0.5627728E-01) number of electron 50.0000020 magnetization augmentation part 2.0437094 magnetization Broyden mixing: rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00 rms(prec ) = 0.23365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.1800 1.1030 1.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2802.23469294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87366505 PAW double counting = 5422.57425754 -5361.09122567 entropy T*S EENTRO = 0.02562924 eigenvalues EBANDS = -591.11280767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48859240 eV energy without entropy = -90.51422164 energy(sigma->0) = -90.49713548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9516506E-01 (-0.1280114E-01) number of electron 50.0000020 magnetization augmentation part 2.0472172 magnetization Broyden mixing: rms(total) = 0.44189E-01 rms(broyden)= 0.44167E-01 rms(prec ) = 0.90692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 2.3625 1.1154 1.1154 1.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2818.35140190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89661402 PAW double counting = 5715.92440586 -5654.49482997 entropy T*S EENTRO = 0.02402685 eigenvalues EBANDS = -575.86882425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39342734 eV energy without entropy = -90.41745419 energy(sigma->0) = -90.40143629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7777876E-02 (-0.4486502E-02) number of electron 50.0000020 magnetization augmentation part 2.0380135 magnetization Broyden mixing: rms(total) = 0.33900E-01 rms(broyden)= 0.33886E-01 rms(prec ) = 0.61590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.0588 2.0588 0.9380 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2826.09384410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23081393 PAW double counting = 5753.91402748 -5692.49825961 entropy T*S EENTRO = 0.02335359 eigenvalues EBANDS = -568.43832280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38564947 eV energy without entropy = -90.40900306 energy(sigma->0) = -90.39343400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3943906E-02 (-0.1062518E-02) number of electron 50.0000020 magnetization augmentation part 2.0425599 magnetization Broyden mixing: rms(total) = 0.13564E-01 rms(broyden)= 0.13552E-01 rms(prec ) = 0.37133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 2.5936 2.1360 1.0413 1.0413 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2827.67707313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19738360 PAW double counting = 5704.84716523 -5643.39842516 entropy T*S EENTRO = 0.02396242 eigenvalues EBANDS = -566.85918840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38959337 eV energy without entropy = -90.41355580 energy(sigma->0) = -90.39758085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2242347E-02 (-0.4851015E-03) number of electron 50.0000020 magnetization augmentation part 2.0413271 magnetization Broyden mixing: rms(total) = 0.11854E-01 rms(broyden)= 0.11852E-01 rms(prec ) = 0.25120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 2.7823 2.7213 0.9473 1.1936 1.1936 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2831.05630742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31360939 PAW double counting = 5711.69069941 -5650.23865526 entropy T*S EENTRO = 0.02335850 eigenvalues EBANDS = -563.60112238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39183572 eV energy without entropy = -90.41519422 energy(sigma->0) = -90.39962189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4535047E-02 (-0.3355548E-03) number of electron 50.0000020 magnetization augmentation part 2.0417412 magnetization Broyden mixing: rms(total) = 0.88475E-02 rms(broyden)= 0.88414E-02 rms(prec ) = 0.15479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6016 3.1994 2.4434 1.9764 0.9218 1.1190 1.1190 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2832.53466556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30682548 PAW double counting = 5690.80883859 -5629.34327888 entropy T*S EENTRO = 0.02236974 eigenvalues EBANDS = -562.13304218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39637077 eV energy without entropy = -90.41874051 energy(sigma->0) = -90.40382735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3381092E-02 (-0.9659445E-04) number of electron 50.0000020 magnetization augmentation part 2.0404340 magnetization Broyden mixing: rms(total) = 0.53406E-02 rms(broyden)= 0.53392E-02 rms(prec ) = 0.92456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 4.4165 2.6161 2.1775 1.1607 1.1607 0.9284 1.1172 1.0528 1.0528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2833.65573057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34174289 PAW double counting = 5702.47244869 -5641.00738085 entropy T*S EENTRO = 0.02212371 eigenvalues EBANDS = -561.04953779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39975186 eV energy without entropy = -90.42187557 energy(sigma->0) = -90.40712643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2292078E-02 (-0.5839257E-04) number of electron 50.0000020 magnetization augmentation part 2.0404622 magnetization Broyden mixing: rms(total) = 0.22228E-02 rms(broyden)= 0.22193E-02 rms(prec ) = 0.47261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8298 5.4191 2.7321 2.3137 1.4184 0.9263 1.1080 1.1432 1.1432 1.0469 1.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.02915702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33856951 PAW double counting = 5696.89285050 -5635.42663470 entropy T*S EENTRO = 0.02212235 eigenvalues EBANDS = -560.67637662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40204394 eV energy without entropy = -90.42416628 energy(sigma->0) = -90.40941805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1658298E-02 (-0.1732920E-04) number of electron 50.0000020 magnetization augmentation part 2.0406357 magnetization Broyden mixing: rms(total) = 0.20041E-02 rms(broyden)= 0.20035E-02 rms(prec ) = 0.32846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8075 5.7682 2.7681 2.4097 1.0687 1.0687 1.4186 1.1667 1.1667 1.2016 0.9645 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.07100444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33317144 PAW double counting = 5697.81636201 -5636.35025553 entropy T*S EENTRO = 0.02203389 eigenvalues EBANDS = -560.63059165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40370223 eV energy without entropy = -90.42573613 energy(sigma->0) = -90.41104687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5671689E-03 (-0.6515942E-05) number of electron 50.0000020 magnetization augmentation part 2.0406271 magnetization Broyden mixing: rms(total) = 0.11486E-02 rms(broyden)= 0.11480E-02 rms(prec ) = 0.20485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 6.3498 2.8556 2.2824 1.8083 1.0711 1.0711 1.2632 1.2632 1.1944 1.1944 0.9228 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.10495717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33208088 PAW double counting = 5698.09694066 -5636.63115278 entropy T*S EENTRO = 0.02187762 eigenvalues EBANDS = -560.59564066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40426940 eV energy without entropy = -90.42614703 energy(sigma->0) = -90.41156194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.5762273E-03 (-0.1149146E-04) number of electron 50.0000020 magnetization augmentation part 2.0405346 magnetization Broyden mixing: rms(total) = 0.12596E-02 rms(broyden)= 0.12584E-02 rms(prec ) = 0.17382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9120 6.9346 3.5830 2.6049 2.0877 1.1202 1.1202 0.9051 1.0453 1.0453 1.1445 1.1445 1.0603 1.0603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.08275391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32905401 PAW double counting = 5697.85197706 -5636.38634821 entropy T*S EENTRO = 0.02170394 eigenvalues EBANDS = -560.61506056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40484563 eV energy without entropy = -90.42654957 energy(sigma->0) = -90.41208028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.7461079E-04 (-0.1064829E-05) number of electron 50.0000020 magnetization augmentation part 2.0405594 magnetization Broyden mixing: rms(total) = 0.79601E-03 rms(broyden)= 0.79597E-03 rms(prec ) = 0.11147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9085 7.1511 3.8657 2.6028 2.0855 1.2505 1.2505 1.0517 1.0517 1.3092 1.1578 1.1578 0.9684 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.07943514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32865423 PAW double counting = 5698.13419236 -5636.66851021 entropy T*S EENTRO = 0.02172837 eigenvalues EBANDS = -560.61813189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40492024 eV energy without entropy = -90.42664861 energy(sigma->0) = -90.41216303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.7640542E-04 (-0.4149987E-05) number of electron 50.0000020 magnetization augmentation part 2.0406779 magnetization Broyden mixing: rms(total) = 0.77977E-03 rms(broyden)= 0.77865E-03 rms(prec ) = 0.10501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.5665 4.2628 2.6266 2.3529 1.6858 1.0738 1.0738 1.0347 1.0347 1.1576 1.1576 1.0094 1.0094 0.9873 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.06271080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32786213 PAW double counting = 5697.84210159 -5636.37621708 entropy T*S EENTRO = 0.02174963 eigenvalues EBANDS = -560.63436416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40499665 eV energy without entropy = -90.42674628 energy(sigma->0) = -90.41224652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.5572673E-04 (-0.6827133E-06) number of electron 50.0000020 magnetization augmentation part 2.0406483 magnetization Broyden mixing: rms(total) = 0.38055E-03 rms(broyden)= 0.38043E-03 rms(prec ) = 0.53450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.7675 4.5836 2.7322 2.3002 2.3002 1.0004 1.0004 1.0576 1.0576 1.1777 1.1777 1.2030 1.2030 0.9393 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.05623206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32770953 PAW double counting = 5697.79715697 -5636.33133908 entropy T*S EENTRO = 0.02168233 eigenvalues EBANDS = -560.64061211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40505237 eV energy without entropy = -90.42673470 energy(sigma->0) = -90.41227982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2511039E-04 (-0.7605234E-06) number of electron 50.0000020 magnetization augmentation part 2.0406293 magnetization Broyden mixing: rms(total) = 0.13302E-03 rms(broyden)= 0.13250E-03 rms(prec ) = 0.23925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9804 7.9544 5.0416 2.9649 2.3883 2.3883 1.0267 1.0267 1.0538 1.0538 1.4061 1.1637 1.1637 1.2649 0.9564 0.9564 0.9738 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.05639627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32799398 PAW double counting = 5697.96002425 -5636.49415221 entropy T*S EENTRO = 0.02164448 eigenvalues EBANDS = -560.64077376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40507748 eV energy without entropy = -90.42672196 energy(sigma->0) = -90.41229231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7977854E-05 (-0.2793860E-06) number of electron 50.0000020 magnetization augmentation part 2.0406293 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.84143085 -Hartree energ DENC = -2834.05816196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32813000 PAW double counting = 5697.94958068 -5636.48376261 entropy T*S EENTRO = 0.02160627 eigenvalues EBANDS = -560.63905989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40508546 eV energy without entropy = -90.42669173 energy(sigma->0) = -90.41228755 -------------------------------------------------------------------------------------------------------- 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 -79.6780 2 -79.5870 3 -79.6053 4 -79.6462 5 -93.0951 6 -93.0867 7 -92.9471 8 -92.6957 9 -39.6431 10 -39.6253 11 -39.5733 12 -39.6143 13 -39.5540 14 -39.5387 15 -39.6872 16 -39.6327 17 -39.6056 18 -44.0338 E-fermi : -5.7672 XC(G=0): -2.6674 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2104 2.00000 2 -23.9628 2.00000 3 -23.6079 2.00000 4 -23.3037 2.00000 5 -14.0712 2.00000 6 -13.2860 2.00000 7 -12.5002 2.00000 8 -11.5190 2.00000 9 -10.4536 2.00000 10 -9.8685 2.00000 11 -9.4176 2.00000 12 -9.1572 2.00000 13 -8.9932 2.00000 14 -8.7457 2.00000 15 -8.2283 2.00000 16 -8.0521 2.00000 17 -7.8478 2.00000 18 -7.5878 2.00000 19 -7.2253 2.00000 20 -6.8182 2.00000 21 -6.6709 2.00000 22 -6.4156 2.00005 23 -6.3461 2.00033 24 -6.0986 2.04091 25 -5.9177 1.95363 26 -0.0986 0.00000 27 0.1757 0.00000 28 0.6063 0.00000 29 0.6417 0.00000 30 0.7084 0.00000 31 1.1171 0.00000 32 1.4707 0.00000 33 1.5374 0.00000 34 1.6496 0.00000 35 1.6672 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2108 2.00000 2 -23.9634 2.00000 3 -23.6083 2.00000 4 -23.3042 2.00000 5 -14.0714 2.00000 6 -13.2864 2.00000 7 -12.5007 2.00000 8 -11.5196 2.00000 9 -10.4524 2.00000 10 -9.8698 2.00000 11 -9.4194 2.00000 12 -9.1568 2.00000 13 -8.9927 2.00000 14 -8.7467 2.00000 15 -8.2290 2.00000 16 -8.0524 2.00000 17 -7.8485 2.00000 18 -7.5877 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-.241E+02 0.109E+02 -.455E+01 -.448E-02 0.529E-02 0.495E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57827 2.64481 4.92453 0.118026 0.068448 -0.073511 5.30844 4.94362 3.70081 0.083713 0.020978 0.027134 3.06280 3.50521 7.00500 0.058158 -0.299754 -0.199558 3.20564 6.13063 6.25511 0.019279 -0.081654 0.133754 3.24055 2.36931 5.82499 -0.009408 0.139563 0.091978 5.82670 3.50929 4.30758 -0.004981 -0.053672 -0.015635 2.59518 5.03618 7.34693 -0.117965 0.252908 0.115288 5.62145 6.56871 3.62057 -0.077390 -0.141697 0.094534 3.39733 1.05287 6.49189 -0.009062 -0.009531 0.012414 2.06297 2.39540 4.91155 -0.021667 0.003968 0.015981 6.40578 2.70084 3.19682 -0.029362 0.043616 0.049016 6.83477 3.75722 5.38439 -0.054482 0.002881 -0.027878 1.10034 5.12759 7.33426 0.077372 -0.035692 -0.004757 3.17367 5.36318 8.67358 0.001907 0.013890 -0.020915 4.35441 7.25622 3.25070 -0.047826 0.029719 0.002918 6.63598 6.82050 2.55594 0.035350 0.020974 0.009724 6.11262 7.08497 4.93600 0.019620 -0.030461 -0.088441 2.58395 6.45863 5.58993 -0.041282 0.055515 -0.122049 ----------------------------------------------------------------------------------- total drift: 0.008241 -0.028867 0.004965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4050854619 eV energy without entropy= -90.4266917272 energy(sigma->0) = -90.41228755 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.983 0.004 4.220 2 1.235 2.968 0.005 4.208 3 1.237 2.974 0.005 4.216 4 1.246 2.943 0.011 4.200 5 0.670 0.956 0.308 1.934 6 0.668 0.954 0.308 1.931 7 0.675 0.962 0.300 1.937 8 0.687 0.974 0.199 1.861 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.150 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.047 User time (sec): 159.267 System time (sec): 0.780 Elapsed time (sec): 160.208 Maximum memory used (kb): 881952. Average memory used (kb): N/A Minor page faults: 167533 Major page faults: 0 Voluntary context switches: 3346