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 01:05:47 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 0.471 0.219 0.490- 5 1.64 6 1.65 2 0.561 0.460 0.401- 6 1.64 8 1.64 3 0.329 0.352 0.678- 7 1.64 5 1.65 4 0.369 0.584 0.545- 7 1.65 8 1.65 5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.330 0.099 0.663- 5 1.48 10 0.218 0.227 0.483- 5 1.49 11 0.663 0.244 0.325- 6 1.48 12 0.698 0.314 0.560- 6 1.49 13 0.152 0.538 0.666- 7 1.49 14 0.356 0.570 0.801- 7 1.49 15 0.333 0.848 0.419- 18 0.75 16 0.474 0.683 0.332- 8 1.48 17 0.609 0.671 0.537- 8 1.49 18 0.308 0.816 0.481- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471401570 0.219060560 0.489742850 0.561215120 0.459629750 0.400620780 0.328555880 0.351800280 0.678157480 0.369127580 0.583913210 0.544573870 0.332718030 0.220812410 0.577791400 0.603012880 0.307112080 0.444690300 0.298877950 0.513564000 0.675719610 0.504899770 0.604615630 0.453406150 0.329571750 0.099366650 0.662855760 0.217577960 0.226924210 0.483296000 0.663349990 0.243810750 0.325047510 0.697640410 0.314038610 0.559712150 0.152337030 0.538327340 0.665819630 0.356470180 0.570495650 0.800588190 0.332807030 0.848043770 0.418500510 0.473506860 0.683302700 0.332055760 0.608738370 0.671486790 0.537084650 0.308277760 0.816213580 0.481395350 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) 0.47140157 0.21906056 0.48974285 0.56121512 0.45962975 0.40062078 0.32855588 0.35180028 0.67815748 0.36912758 0.58391321 0.54457387 0.33271803 0.22081241 0.57779140 0.60301288 0.30711208 0.44469030 0.29887795 0.51356400 0.67571961 0.50489977 0.60461563 0.45340615 0.32957175 0.09936665 0.66285576 0.21757796 0.22692421 0.48329600 0.66334999 0.24381075 0.32504751 0.69764041 0.31403861 0.55971215 0.15233703 0.53832734 0.66581963 0.35647018 0.57049565 0.80058819 0.33280703 0.84804377 0.41850051 0.47350686 0.68330270 0.33205576 0.60873837 0.67148679 0.53708465 0.30827776 0.81621358 0.48139535 position of ions in cartesian coordinates (Angst): 4.71401570 2.19060560 4.89742850 5.61215120 4.59629750 4.00620780 3.28555880 3.51800280 6.78157480 3.69127580 5.83913210 5.44573870 3.32718030 2.20812410 5.77791400 6.03012880 3.07112080 4.44690300 2.98877950 5.13564000 6.75719610 5.04899770 6.04615630 4.53406150 3.29571750 0.99366650 6.62855760 2.17577960 2.26924210 4.83296000 6.63349990 2.43810750 3.25047510 6.97640410 3.14038610 5.59712150 1.52337030 5.38327340 6.65819630 3.56470180 5.70495650 8.00588190 3.32807030 8.48043770 4.18500510 4.73506860 6.83302700 3.32055760 6.08738370 6.71486790 5.37084650 3.08277760 8.16213580 4.81395350 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 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 : 624 total energy-change (2. order) : 0.3754665E+03 (-0.1427963E+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 = 1089.84094781 -Hartree energ DENC = -2881.15258945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17430323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00635765 eigenvalues EBANDS = -266.12736214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.46647509 eV energy without entropy = 375.46011744 energy(sigma->0) = 375.46435587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3719300E+03 (-0.3587870E+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 = 1089.84094781 -Hartree energ DENC = -2881.15258945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17430323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00451116 eigenvalues EBANDS = -638.05548627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.53650447 eV energy without entropy = 3.53199331 energy(sigma->0) = 3.53500075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1002783E+03 (-0.9993728E+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 = 1089.84094781 -Hartree energ DENC = -2881.15258945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17430323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01526121 eigenvalues EBANDS = -738.34449045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74174966 eV energy without entropy = -96.75701087 energy(sigma->0) = -96.74683673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4385260E+01 (-0.4375024E+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 = 1089.84094781 -Hartree energ DENC = -2881.15258945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17430323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02008196 eigenvalues EBANDS = -742.73457084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.12700931 eV energy without entropy = -101.14709126 energy(sigma->0) = -101.13370329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8708335E-01 (-0.8704622E-01) number of electron 50.0000238 magnetization augmentation part 2.6955739 magnetization Broyden mixing: rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.27689E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -2881.15258945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17430323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01969408 eigenvalues EBANDS = -742.82126632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21409266 eV energy without entropy = -101.23378674 energy(sigma->0) = -101.22065735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8615112E+01 (-0.3077115E+01) number of electron 50.0000200 magnetization augmentation part 2.1269267 magnetization Broyden mixing: rms(total) = 0.11868E+01 rms(broyden)= 0.11865E+01 rms(prec ) = 0.13195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 1.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -2982.79745653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97725510 PAW double counting = 3152.85627409 -3091.23901415 entropy T*S EENTRO = 0.01894775 eigenvalues EBANDS = -637.89108637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.59898110 eV energy without entropy = -92.61792885 energy(sigma->0) = -92.60529702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8667235E+00 (-0.1685163E+00) number of electron 50.0000196 magnetization augmentation part 2.0414346 magnetization Broyden mixing: rms(total) = 0.48042E+00 rms(broyden)= 0.48036E+00 rms(prec ) = 0.58490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.1125 1.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3009.19069571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14210747 PAW double counting = 4861.76732524 -4800.27265992 entropy T*S EENTRO = 0.01644879 eigenvalues EBANDS = -612.67088252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73225764 eV energy without entropy = -91.74870644 energy(sigma->0) = -91.73774058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3796635E+00 (-0.5597983E-01) number of electron 50.0000197 magnetization augmentation part 2.0607909 magnetization Broyden mixing: rms(total) = 0.16176E+00 rms(broyden)= 0.16174E+00 rms(prec ) = 0.22126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.1894 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3024.95846225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44679303 PAW double counting = 5632.06502917 -5570.58080431 entropy T*S EENTRO = 0.01485899 eigenvalues EBANDS = -597.81610774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35259411 eV energy without entropy = -91.36745310 energy(sigma->0) = -91.35754710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8205709E-01 (-0.1294875E-01) number of electron 50.0000197 magnetization augmentation part 2.0628104 magnetization Broyden mixing: rms(total) = 0.42534E-01 rms(broyden)= 0.42512E-01 rms(prec ) = 0.86207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 2.4600 1.0963 1.0963 1.7135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3040.71290547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44018813 PAW double counting = 5930.48347734 -5869.05245349 entropy T*S EENTRO = 0.01474024 eigenvalues EBANDS = -582.91968277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27053701 eV energy without entropy = -91.28527725 energy(sigma->0) = -91.27545043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9202907E-02 (-0.4664241E-02) number of electron 50.0000196 magnetization augmentation part 2.0520831 magnetization Broyden mixing: rms(total) = 0.30642E-01 rms(broyden)= 0.30629E-01 rms(prec ) = 0.53557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 2.5004 2.5004 0.9485 1.1582 1.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3050.91470824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84185987 PAW double counting = 5945.25597192 -5883.84044706 entropy T*S EENTRO = 0.01507467 eigenvalues EBANDS = -573.09518427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26133411 eV energy without entropy = -91.27640878 energy(sigma->0) = -91.26635900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4660590E-02 (-0.1373268E-02) number of electron 50.0000197 magnetization augmentation part 2.0596444 magnetization Broyden mixing: rms(total) = 0.15478E-01 rms(broyden)= 0.15470E-01 rms(prec ) = 0.30372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6675 2.7932 1.9777 1.9777 0.9468 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3052.09131251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73710233 PAW double counting = 5856.14512103 -5794.68111536 entropy T*S EENTRO = 0.01501314 eigenvalues EBANDS = -571.86690234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26599470 eV energy without entropy = -91.28100784 energy(sigma->0) = -91.27099908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2897478E-02 (-0.3031644E-03) number of electron 50.0000197 magnetization augmentation part 2.0602299 magnetization Broyden mixing: rms(total) = 0.12073E-01 rms(broyden)= 0.12072E-01 rms(prec ) = 0.20177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7728 3.5816 2.5762 1.9599 1.0043 1.0043 1.1415 1.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3055.01572826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83747190 PAW double counting = 5878.23958599 -5816.77289099 entropy T*S EENTRO = 0.01494058 eigenvalues EBANDS = -569.04837040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26889218 eV energy without entropy = -91.28383276 energy(sigma->0) = -91.27387237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3564943E-02 (-0.1535406E-03) number of electron 50.0000197 magnetization augmentation part 2.0575924 magnetization Broyden mixing: rms(total) = 0.46045E-02 rms(broyden)= 0.46009E-02 rms(prec ) = 0.91630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 4.2524 2.5031 2.2094 0.9419 1.1868 1.1868 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3056.62622648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85478013 PAW double counting = 5879.33948884 -5817.87430244 entropy T*S EENTRO = 0.01498772 eigenvalues EBANDS = -567.45728390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27245712 eV energy without entropy = -91.28744484 energy(sigma->0) = -91.27745303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3137437E-02 (-0.6371832E-04) number of electron 50.0000197 magnetization augmentation part 2.0567776 magnetization Broyden mixing: rms(total) = 0.37715E-02 rms(broyden)= 0.37693E-02 rms(prec ) = 0.60667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9089 5.4030 2.6599 2.3706 1.5394 0.9083 1.0856 1.0856 1.0638 1.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.32504482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86742179 PAW double counting = 5886.92387296 -5825.46022698 entropy T*S EENTRO = 0.01503908 eigenvalues EBANDS = -566.77275559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27559456 eV energy without entropy = -91.29063363 energy(sigma->0) = -91.28060758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1858249E-02 (-0.1888598E-04) number of electron 50.0000197 magnetization augmentation part 2.0562525 magnetization Broyden mixing: rms(total) = 0.40923E-02 rms(broyden)= 0.40918E-02 rms(prec ) = 0.54820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9706 6.1730 2.7938 2.3694 1.9248 1.1874 1.1874 0.9383 0.9383 1.0970 1.0970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.58192986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87246433 PAW double counting = 5888.90389936 -5827.44225047 entropy T*S EENTRO = 0.01501715 eigenvalues EBANDS = -566.52075233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27745280 eV energy without entropy = -91.29246996 energy(sigma->0) = -91.28245852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1272146E-02 (-0.3729299E-04) number of electron 50.0000197 magnetization augmentation part 2.0576654 magnetization Broyden mixing: rms(total) = 0.19035E-02 rms(broyden)= 0.19006E-02 rms(prec ) = 0.26958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9970 6.8570 3.1800 2.5367 1.9634 1.1565 1.1565 1.1681 0.9822 0.9352 1.0156 1.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.38441575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85564810 PAW double counting = 5880.22221357 -5818.75720608 entropy T*S EENTRO = 0.01498131 eigenvalues EBANDS = -566.70604511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27872495 eV energy without entropy = -91.29370626 energy(sigma->0) = -91.28371872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3743400E-03 (-0.6474578E-05) number of electron 50.0000197 magnetization augmentation part 2.0577596 magnetization Broyden mixing: rms(total) = 0.14546E-02 rms(broyden)= 0.14542E-02 rms(prec ) = 0.18798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 7.0104 3.3062 2.5800 2.1566 1.5206 1.1054 1.1054 1.1143 1.1143 0.8893 0.8893 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.38802056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85545955 PAW double counting = 5881.14968937 -5819.68515130 entropy T*S EENTRO = 0.01500780 eigenvalues EBANDS = -566.70218316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27909929 eV energy without entropy = -91.29410709 energy(sigma->0) = -91.28410189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2639142E-03 (-0.5031554E-05) number of electron 50.0000197 magnetization augmentation part 2.0576439 magnetization Broyden mixing: rms(total) = 0.13254E-02 rms(broyden)= 0.13249E-02 rms(prec ) = 0.16482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 7.3206 4.0334 2.5802 2.4459 1.8010 1.1476 1.1476 1.0602 1.0602 0.9073 0.9073 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.35149619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85365824 PAW double counting = 5881.03988946 -5819.57534994 entropy T*S EENTRO = 0.01501485 eigenvalues EBANDS = -566.73717863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27936321 eV energy without entropy = -91.29437805 energy(sigma->0) = -91.28436815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7994461E-04 (-0.1021410E-05) number of electron 50.0000197 magnetization augmentation part 2.0574559 magnetization Broyden mixing: rms(total) = 0.64275E-03 rms(broyden)= 0.64262E-03 rms(prec ) = 0.82221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 7.5564 4.2126 2.7003 2.3458 1.9112 1.0059 1.0059 1.1542 1.1542 1.0767 1.0767 0.9328 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.35721757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85441976 PAW double counting = 5881.86879718 -5820.40462044 entropy T*S EENTRO = 0.01500786 eigenvalues EBANDS = -566.73192894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27944315 eV energy without entropy = -91.29445101 energy(sigma->0) = -91.28444577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3595302E-04 (-0.1650905E-05) number of electron 50.0000197 magnetization augmentation part 2.0573847 magnetization Broyden mixing: rms(total) = 0.31318E-03 rms(broyden)= 0.31227E-03 rms(prec ) = 0.42006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.7507 4.5709 2.6481 2.6481 1.6875 1.6875 0.9621 0.9621 1.1174 1.1174 1.1051 1.1051 0.9238 0.9238 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.36673478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85521018 PAW double counting = 5882.24152108 -5820.77742101 entropy T*S EENTRO = 0.01499949 eigenvalues EBANDS = -566.72315306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27947910 eV energy without entropy = -91.29447859 energy(sigma->0) = -91.28447893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2150912E-04 (-0.3601576E-06) number of electron 50.0000197 magnetization augmentation part 2.0573778 magnetization Broyden mixing: rms(total) = 0.30679E-03 rms(broyden)= 0.30675E-03 rms(prec ) = 0.38927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9886 7.8493 4.7367 2.7700 2.5402 1.8619 1.8619 0.9971 0.9971 1.1729 1.1729 1.0738 1.0738 0.9445 0.9445 0.9105 0.9105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.36157123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85490929 PAW double counting = 5882.36614818 -5820.90209696 entropy T*S EENTRO = 0.01500140 eigenvalues EBANDS = -566.72799029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27950061 eV energy without entropy = -91.29450201 energy(sigma->0) = -91.28450108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7779755E-05 (-0.1381990E-06) number of electron 50.0000197 magnetization augmentation part 2.0573778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.84094781 -Hartree energ DENC = -3057.36440049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85509975 PAW double counting = 5882.53224474 -5821.06822899 entropy T*S EENTRO = 0.01500352 eigenvalues EBANDS = -566.72532593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27950839 eV energy without entropy = -91.29451191 energy(sigma->0) = -91.28450957 -------------------------------------------------------------------------------------------------------- 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 -79.6902 2 -79.6943 3 -79.7382 4 -79.7497 5 -93.1532 6 -93.1221 7 -93.1791 8 -93.1449 9 -39.7142 10 -39.6744 11 -39.6913 12 -39.6427 13 -39.7058 14 -39.7017 15 -40.3925 16 -39.7088 17 -39.6568 18 -40.4173 E-fermi : -5.7428 XC(G=0): -2.5862 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3264 2.00000 2 -23.8042 2.00000 3 -23.7913 2.00000 4 -23.2490 2.00000 5 -14.2616 2.00000 6 -13.0701 2.00000 7 -12.9974 2.00000 8 -11.0419 2.00000 9 -10.3309 2.00000 10 -9.7422 2.00000 11 -9.5479 2.00000 12 -9.2555 2.00000 13 -9.1459 2.00000 14 -8.9031 2.00000 15 -8.7175 2.00000 16 -8.4854 2.00000 17 -8.0643 2.00000 18 -7.7032 2.00000 19 -7.6403 2.00000 20 -7.1631 2.00000 21 -6.9492 2.00000 22 -6.8281 2.00000 23 -6.2422 2.00235 24 -6.1816 2.00813 25 -5.9059 1.98777 26 0.1886 0.00000 27 0.3947 0.00000 28 0.4639 0.00000 29 0.5973 0.00000 30 0.7737 0.00000 31 1.2971 0.00000 32 1.4175 0.00000 33 1.5088 0.00000 34 1.5360 0.00000 35 1.7611 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3268 2.00000 2 -23.8048 2.00000 3 -23.7917 2.00000 4 -23.2495 2.00000 5 -14.2618 2.00000 6 -13.0706 2.00000 7 -12.9976 2.00000 8 -11.0425 2.00000 9 -10.3295 2.00000 10 -9.7438 2.00000 11 -9.5483 2.00000 12 -9.2560 2.00000 13 -9.1471 2.00000 14 -8.9034 2.00000 15 -8.7176 2.00000 16 -8.4860 2.00000 17 -8.0648 2.00000 18 -7.7040 2.00000 19 -7.6414 2.00000 20 -7.1642 2.00000 21 -6.9502 2.00000 22 -6.8292 2.00000 23 -6.2395 2.00249 24 -6.1813 2.00817 25 -5.9126 2.00303 26 0.3063 0.00000 27 0.3655 0.00000 28 0.5596 0.00000 29 0.6605 0.00000 30 0.7501 0.00000 31 0.9567 0.00000 32 1.3666 0.00000 33 1.4648 0.00000 34 1.6863 0.00000 35 1.7132 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.361E+02 0.190E+03 0.646E+02 0.377E+02 -.208E+03 -.731E+02 -.151E+01 0.174E+02 0.848E+01 -.368E-04 0.969E-04 0.164E-03 -.121E+03 -.438E+02 0.169E+03 0.124E+03 0.453E+02 -.188E+03 -.284E+01 -.152E+01 0.196E+02 0.145E-03 0.262E-03 -.660E-03 0.694E+02 0.643E+02 -.195E+03 -.644E+02 -.707E+02 0.215E+03 -.506E+01 0.636E+01 -.199E+02 -.382E-04 0.368E-04 0.512E-03 0.942E+02 -.151E+03 0.115E+02 -.107E+03 0.160E+03 -.193E+02 0.128E+02 -.958E+01 0.783E+01 -.105E-03 0.172E-03 0.150E-04 0.118E+03 0.140E+03 -.130E+02 -.121E+03 -.142E+03 0.127E+02 0.257E+01 0.219E+01 0.281E+00 -.431E-03 0.232E-03 0.576E-03 -.169E+03 0.775E+02 0.375E+02 0.172E+03 -.782E+02 -.375E+02 -.346E+01 0.623E+00 -.269E-01 0.232E-03 0.800E-03 -.333E-03 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5.77791 0.004588 0.018913 0.010528 6.03013 3.07112 4.44690 -0.009839 -0.064138 0.018791 2.98878 5.13564 6.75720 0.001913 0.088852 0.002174 5.04900 6.04616 4.53406 0.060632 -0.045194 0.063520 3.29572 0.99367 6.62856 -0.006937 -0.018378 0.006585 2.17578 2.26924 4.83296 -0.001115 -0.015552 0.018637 6.63350 2.43811 3.25048 0.002271 -0.089017 0.013270 6.97640 3.14039 5.59712 0.015854 -0.019446 -0.007399 1.52337 5.38327 6.65820 0.039430 -0.008961 -0.012743 3.56470 5.70496 8.00588 -0.004226 -0.009628 -0.019674 3.32807 8.48044 4.18501 -0.014223 0.199018 -0.111078 4.73507 6.83303 3.32056 -0.055622 -0.017781 0.000124 6.08738 6.71487 5.37085 -0.010420 -0.011654 -0.000782 3.08278 8.16214 4.81395 -0.116908 0.056295 0.117188 ----------------------------------------------------------------------------------- total drift: 0.008928 -0.004741 0.006180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2795083915 eV energy without entropy= -91.2945119149 energy(sigma->0) = -91.28450957 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.214 2 1.237 2.974 0.005 4.216 3 1.238 2.967 0.005 4.211 4 1.235 2.974 0.005 4.214 5 0.673 0.955 0.303 1.931 6 0.672 0.957 0.306 1.935 7 0.673 0.955 0.304 1.933 8 0.673 0.956 0.304 1.933 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.989 User time (sec): 156.174 System time (sec): 0.816 Elapsed time (sec): 157.153 Maximum memory used (kb): 892080. Average memory used (kb): N/A Minor page faults: 134794 Major page faults: 0 Voluntary context switches: 3354