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 00:18:06 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 0.472 0.218 0.489- 6 1.64 5 1.64 2 0.557 0.459 0.401- 8 1.64 6 1.64 3 0.330 0.353 0.677- 7 1.65 5 1.65 4 0.368 0.585 0.543- 8 1.64 7 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.330 0.100 0.664- 5 1.48 10 0.218 0.226 0.484- 5 1.49 11 0.663 0.245 0.324- 6 1.48 12 0.697 0.315 0.560- 6 1.49 13 0.152 0.538 0.665- 7 1.49 14 0.356 0.572 0.800- 7 1.49 15 0.333 0.842 0.417- 18 0.75 16 0.472 0.684 0.333- 8 1.48 17 0.608 0.670 0.539- 8 1.49 18 0.314 0.816 0.484- 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) 0.471870240 0.218359730 0.489242880 0.557487360 0.459388130 0.400915570 0.329816200 0.353127170 0.676825770 0.367860070 0.585339660 0.543223220 0.333663780 0.221213680 0.578169090 0.602369480 0.307518990 0.444155770 0.298751910 0.514886050 0.674973870 0.504346110 0.605051570 0.453791950 0.330062620 0.100178800 0.663977230 0.218088160 0.226012070 0.484264070 0.663376460 0.244606300 0.324419980 0.696540840 0.314827730 0.559581520 0.152154540 0.537864450 0.665249070 0.356269310 0.571870210 0.799775880 0.333073750 0.841634270 0.416529580 0.472054840 0.683930910 0.332871350 0.607851270 0.670481780 0.538856310 0.314449170 0.816226470 0.484234860 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) 0.47187024 0.21835973 0.48924288 0.55748736 0.45938813 0.40091557 0.32981620 0.35312717 0.67682577 0.36786007 0.58533966 0.54322322 0.33366378 0.22121368 0.57816909 0.60236948 0.30751899 0.44415577 0.29875191 0.51488605 0.67497387 0.50434611 0.60505157 0.45379195 0.33006262 0.10017880 0.66397723 0.21808816 0.22601207 0.48426407 0.66337646 0.24460630 0.32441998 0.69654084 0.31482773 0.55958152 0.15215454 0.53786445 0.66524907 0.35626931 0.57187021 0.79977588 0.33307375 0.84163427 0.41652958 0.47205484 0.68393091 0.33287135 0.60785127 0.67048178 0.53885631 0.31444917 0.81622647 0.48423486 position of ions in cartesian coordinates (Angst): 4.71870240 2.18359730 4.89242880 5.57487360 4.59388130 4.00915570 3.29816200 3.53127170 6.76825770 3.67860070 5.85339660 5.43223220 3.33663780 2.21213680 5.78169090 6.02369480 3.07518990 4.44155770 2.98751910 5.14886050 6.74973870 5.04346110 6.05051570 4.53791950 3.30062620 1.00178800 6.63977230 2.18088160 2.26012070 4.84264070 6.63376460 2.44606300 3.24419980 6.96540840 3.14827730 5.59581520 1.52154540 5.37864450 6.65249070 3.56269310 5.71870210 7.99775880 3.33073750 8.41634270 4.16529580 4.72054840 6.83930910 3.32871350 6.07851270 6.70481780 5.38856310 3.14449170 8.16226470 4.84234860 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4060 (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) : 0.3761335E+03 (-0.1428164E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2890.22567063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22616910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00555666 eigenvalues EBANDS = -266.15940248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.13354521 eV energy without entropy = 376.12798854 energy(sigma->0) = 376.13169298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3723770E+03 (-0.3589503E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2890.22567063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22616910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00461900 eigenvalues EBANDS = -638.53549031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75651972 eV energy without entropy = 3.75190072 energy(sigma->0) = 3.75498005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1004875E+03 (-0.1001496E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2890.22567063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22616910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01552772 eigenvalues EBANDS = -739.03388240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73096366 eV energy without entropy = -96.74649138 energy(sigma->0) = -96.73613956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4396564E+01 (-0.4386493E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2890.22567063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22616910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02080707 eigenvalues EBANDS = -743.43572616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.12752806 eV energy without entropy = -101.14833513 energy(sigma->0) = -101.13446375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8727820E-01 (-0.8724029E-01) number of electron 50.0000075 magnetization augmentation part 2.6967679 magnetization Broyden mixing: rms(total) = 0.22712E+01 rms(broyden)= 0.22703E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2890.22567063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22616910 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02040319 eigenvalues EBANDS = -743.52260048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21480626 eV energy without entropy = -101.23520945 energy(sigma->0) = -101.22160732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8630015E+01 (-0.3077927E+01) number of electron 50.0000060 magnetization augmentation part 2.1288922 magnetization Broyden mixing: rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01 rms(prec ) = 0.13228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 1.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -2992.08854016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02788701 PAW double counting = 3159.55831105 -3097.94580625 entropy T*S EENTRO = 0.01871661 eigenvalues EBANDS = -638.35258536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58479134 eV energy without entropy = -92.60350795 energy(sigma->0) = -92.59103021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8700444E+00 (-0.1689898E+00) number of electron 50.0000058 magnetization augmentation part 2.0427141 magnetization Broyden mixing: rms(total) = 0.48091E+00 rms(broyden)= 0.48084E+00 rms(prec ) = 0.58550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.1120 1.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3018.73715539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20080386 PAW double counting = 4882.32298780 -4820.83655665 entropy T*S EENTRO = 0.01636239 eigenvalues EBANDS = -612.87841469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71474692 eV energy without entropy = -91.73110931 energy(sigma->0) = -91.72020105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3802222E+00 (-0.5574285E-01) number of electron 50.0000059 magnetization augmentation part 2.0621092 magnetization Broyden mixing: rms(total) = 0.16254E+00 rms(broyden)= 0.16252E+00 rms(prec ) = 0.22242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.1908 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3034.57044036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50198199 PAW double counting = 5655.08940248 -5593.61388496 entropy T*S EENTRO = 0.01487040 eigenvalues EBANDS = -597.95368002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33452471 eV energy without entropy = -91.34939511 energy(sigma->0) = -91.33948151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8340388E-01 (-0.1302170E-01) number of electron 50.0000060 magnetization augmentation part 2.0641171 magnetization Broyden mixing: rms(total) = 0.42652E-01 rms(broyden)= 0.42629E-01 rms(prec ) = 0.86709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 2.4652 1.0957 1.0957 1.7227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3050.43438264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49863471 PAW double counting = 5958.29300070 -5896.87091106 entropy T*S EENTRO = 0.01479473 eigenvalues EBANDS = -582.94948302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25112082 eV energy without entropy = -91.26591555 energy(sigma->0) = -91.25605240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9439745E-02 (-0.4742689E-02) number of electron 50.0000059 magnetization augmentation part 2.0532906 magnetization Broyden mixing: rms(total) = 0.30851E-01 rms(broyden)= 0.30839E-01 rms(prec ) = 0.53836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 2.5028 2.5028 0.9475 1.1569 1.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3060.78260288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90316917 PAW double counting = 5972.20618554 -5910.79933332 entropy T*S EENTRO = 0.01514149 eigenvalues EBANDS = -572.98146683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24168108 eV energy without entropy = -91.25682257 energy(sigma->0) = -91.24672824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4739965E-02 (-0.1424285E-02) number of electron 50.0000060 magnetization augmentation part 2.0610762 magnetization Broyden mixing: rms(total) = 0.15861E-01 rms(broyden)= 0.15853E-01 rms(prec ) = 0.30674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6795 2.8241 2.0053 2.0053 0.9427 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3061.91916078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79396014 PAW double counting = 5880.93523314 -5819.47865784 entropy T*S EENTRO = 0.01506013 eigenvalues EBANDS = -571.79008160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24642104 eV energy without entropy = -91.26148118 energy(sigma->0) = -91.25144109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2922894E-02 (-0.3246768E-03) number of electron 50.0000060 magnetization augmentation part 2.0618347 magnetization Broyden mixing: rms(total) = 0.12912E-01 rms(broyden)= 0.12911E-01 rms(prec ) = 0.20747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7841 3.6293 2.5904 1.9722 1.0049 1.0049 1.1435 1.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3064.91170999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89465390 PAW double counting = 5903.50279354 -5842.04307822 entropy T*S EENTRO = 0.01500320 eigenvalues EBANDS = -568.90423212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24934394 eV energy without entropy = -91.26434713 energy(sigma->0) = -91.25434500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3716871E-02 (-0.1893482E-03) number of electron 50.0000060 magnetization augmentation part 2.0585003 magnetization Broyden mixing: rms(total) = 0.45206E-02 rms(broyden)= 0.45155E-02 rms(prec ) = 0.89583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 4.4706 2.5475 2.2011 1.3514 0.9576 1.0368 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3066.54430197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91527979 PAW double counting = 5907.08065487 -5845.62422470 entropy T*S EENTRO = 0.01507056 eigenvalues EBANDS = -567.29276513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25306081 eV energy without entropy = -91.26813137 energy(sigma->0) = -91.25808433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3183775E-02 (-0.5661621E-04) number of electron 50.0000059 magnetization augmentation part 2.0579039 magnetization Broyden mixing: rms(total) = 0.41599E-02 rms(broyden)= 0.41584E-02 rms(prec ) = 0.62563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9487 5.6039 2.6786 2.4019 1.6455 0.9133 1.0782 1.0782 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.23056020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92768081 PAW double counting = 5914.72719554 -5853.27217899 entropy T*S EENTRO = 0.01509754 eigenvalues EBANDS = -566.62070505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25624458 eV energy without entropy = -91.27134212 energy(sigma->0) = -91.26127710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2018333E-02 (-0.1710541E-04) number of electron 50.0000059 magnetization augmentation part 2.0576235 magnetization Broyden mixing: rms(total) = 0.38172E-02 rms(broyden)= 0.38170E-02 rms(prec ) = 0.51100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 6.4402 2.8775 2.4326 2.0206 1.1881 1.1881 0.9522 0.9522 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.44061444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93005638 PAW double counting = 5914.94901019 -5853.49580905 entropy T*S EENTRO = 0.01508200 eigenvalues EBANDS = -566.41321375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25826292 eV energy without entropy = -91.27334491 energy(sigma->0) = -91.26329025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1176173E-02 (-0.4100185E-04) number of electron 50.0000060 magnetization augmentation part 2.0592462 magnetization Broyden mixing: rms(total) = 0.23651E-02 rms(broyden)= 0.23626E-02 rms(prec ) = 0.31066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0153 6.8781 3.2004 2.5559 1.9892 1.1500 1.1500 1.1576 0.9441 0.9441 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.20244156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91154001 PAW double counting = 5905.59624387 -5844.13934835 entropy T*S EENTRO = 0.01505160 eigenvalues EBANDS = -566.63771040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25943909 eV energy without entropy = -91.27449069 energy(sigma->0) = -91.26445629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2832572E-03 (-0.7339456E-05) number of electron 50.0000060 magnetization augmentation part 2.0589611 magnetization Broyden mixing: rms(total) = 0.12915E-02 rms(broyden)= 0.12909E-02 rms(prec ) = 0.16698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0291 7.1314 3.5249 2.6110 2.2332 1.6662 1.1892 1.1892 1.1156 1.1156 0.9161 0.9161 0.7411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.25123804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91450498 PAW double counting = 5907.97439050 -5846.51859428 entropy T*S EENTRO = 0.01507794 eigenvalues EBANDS = -566.59108922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25972235 eV energy without entropy = -91.27480029 energy(sigma->0) = -91.26474833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2447420E-03 (-0.4913052E-05) number of electron 50.0000060 magnetization augmentation part 2.0588328 magnetization Broyden mixing: rms(total) = 0.12133E-02 rms(broyden)= 0.12130E-02 rms(prec ) = 0.15163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0079 7.3486 4.0585 2.5529 2.4511 1.8389 1.1448 1.1448 1.0618 1.0618 0.9107 0.9107 0.8089 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.20909513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91264920 PAW double counting = 5907.75489575 -5846.29886720 entropy T*S EENTRO = 0.01508095 eigenvalues EBANDS = -566.63185641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25996709 eV energy without entropy = -91.27504804 energy(sigma->0) = -91.26499407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4682284E-04 (-0.7155491E-06) number of electron 50.0000060 magnetization augmentation part 2.0587251 magnetization Broyden mixing: rms(total) = 0.57837E-03 rms(broyden)= 0.57825E-03 rms(prec ) = 0.72888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 7.5449 4.1887 2.6105 2.4806 1.8641 1.0563 1.0563 1.1430 1.1430 1.0094 1.0094 0.9280 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.20707042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91281241 PAW double counting = 5908.05794605 -5846.60208475 entropy T*S EENTRO = 0.01507258 eigenvalues EBANDS = -566.63391555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26001391 eV energy without entropy = -91.27508650 energy(sigma->0) = -91.26503811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3837828E-04 (-0.1764581E-05) number of electron 50.0000060 magnetization augmentation part 2.0587344 magnetization Broyden mixing: rms(total) = 0.50698E-03 rms(broyden)= 0.50638E-03 rms(prec ) = 0.64573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9958 7.7545 4.5474 2.6153 2.6153 1.7890 1.7890 0.9512 0.9512 1.1297 1.1297 1.0194 1.0194 0.9254 0.9254 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.20637798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91286426 PAW double counting = 5908.33823184 -5846.88234343 entropy T*S EENTRO = 0.01506476 eigenvalues EBANDS = -566.63471751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26005229 eV energy without entropy = -91.27511705 energy(sigma->0) = -91.26507388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2057750E-04 (-0.3525878E-06) number of electron 50.0000060 magnetization augmentation part 2.0587139 magnetization Broyden mixing: rms(total) = 0.37896E-03 rms(broyden)= 0.37894E-03 rms(prec ) = 0.48144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 7.9044 4.7826 2.8561 2.4708 2.0282 2.0282 0.9954 0.9954 1.1499 1.1499 1.0649 1.0649 0.9359 0.9359 0.8053 0.8053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.21266982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91325116 PAW double counting = 5908.96027321 -5847.50455265 entropy T*S EENTRO = 0.01506792 eigenvalues EBANDS = -566.62866845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26007287 eV energy without entropy = -91.27514079 energy(sigma->0) = -91.26509551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.8471397E-05 (-0.3429526E-06) number of electron 50.0000060 magnetization augmentation part 2.0587139 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.56207457 -Hartree energ DENC = -3067.21878345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91364180 PAW double counting = 5909.28047883 -5847.82488924 entropy T*S EENTRO = 0.01507174 eigenvalues EBANDS = -566.62282678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26008134 eV energy without entropy = -91.27515307 energy(sigma->0) = -91.26510525 -------------------------------------------------------------------------------------------------------- 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 -79.6761 2 -79.6991 3 -79.7323 4 -79.7276 5 -93.1361 6 -93.1195 7 -93.1814 8 -93.1172 9 -39.6967 10 -39.6459 11 -39.6967 12 -39.6427 13 -39.7208 14 -39.7267 15 -40.3708 16 -39.6871 17 -39.6910 18 -40.3953 E-fermi : -5.7471 XC(G=0): -2.5825 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3340 2.00000 2 -23.8071 2.00000 3 -23.7909 2.00000 4 -23.2433 2.00000 5 -14.2621 2.00000 6 -13.0503 2.00000 7 -13.0059 2.00000 8 -11.0299 2.00000 9 -10.3480 2.00000 10 -9.7719 2.00000 11 -9.5487 2.00000 12 -9.2549 2.00000 13 -9.1566 2.00000 14 -8.9027 2.00000 15 -8.6959 2.00000 16 -8.4858 2.00000 17 -8.0546 2.00000 18 -7.6906 2.00000 19 -7.6211 2.00000 20 -7.1564 2.00000 21 -6.9428 2.00000 22 -6.8023 2.00000 23 -6.2469 2.00233 24 -6.1834 2.00853 25 -5.9106 1.98862 26 0.1894 0.00000 27 0.4122 0.00000 28 0.4580 0.00000 29 0.6146 0.00000 30 0.7771 0.00000 31 1.3046 0.00000 32 1.4076 0.00000 33 1.4908 0.00000 34 1.5358 0.00000 35 1.7607 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3344 2.00000 2 -23.8077 2.00000 3 -23.7913 2.00000 4 -23.2439 2.00000 5 -14.2622 2.00000 6 -13.0508 2.00000 7 -13.0062 2.00000 8 -11.0306 2.00000 9 -10.3467 2.00000 10 -9.7733 2.00000 11 -9.5491 2.00000 12 -9.2555 2.00000 13 -9.1578 2.00000 14 -8.9029 2.00000 15 -8.6960 2.00000 16 -8.4864 2.00000 17 -8.0550 2.00000 18 -7.6914 2.00000 19 -7.6221 2.00000 20 -7.1575 2.00000 21 -6.9438 2.00000 22 -6.8035 2.00000 23 -6.2436 2.00250 24 -6.1836 2.00849 25 -5.9172 2.00369 26 0.3170 0.00000 27 0.3685 0.00000 28 0.5698 0.00000 29 0.6595 0.00000 30 0.7480 0.00000 31 0.9621 0.00000 32 1.3768 0.00000 33 1.4303 0.00000 34 1.6991 0.00000 35 1.7182 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 ----------------------------------------------------------------------------------------------- -.364E+02 0.193E+03 0.645E+02 0.379E+02 -.211E+03 -.731E+02 -.147E+01 0.178E+02 0.860E+01 0.244E-04 -.507E-03 -.136E-03 -.118E+03 -.423E+02 0.171E+03 0.120E+03 0.433E+02 -.190E+03 -.136E+01 -.105E+01 0.194E+02 0.701E-04 0.212E-03 -.630E-03 0.683E+02 0.632E+02 -.195E+03 -.631E+02 -.691E+02 0.214E+03 -.529E+01 0.590E+01 -.195E+02 -.720E-04 0.120E-03 0.551E-03 0.976E+02 -.151E+03 0.120E+02 -.111E+03 0.161E+03 -.203E+02 0.133E+02 -.966E+01 0.843E+01 -.896E-04 0.242E-03 0.531E-04 0.118E+03 0.140E+03 -.149E+02 -.120E+03 -.142E+03 0.146E+02 0.269E+01 0.211E+01 0.263E+00 0.312E-03 0.236E-03 0.106E-03 -.171E+03 0.760E+02 0.391E+02 0.174E+03 -.767E+02 -.388E+02 -.321E+01 0.709E+00 -.210E+00 -.451E-03 0.263E-03 -.119E-03 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5.78169 -0.014324 -0.043572 -0.044252 6.02369 3.07519 4.44156 0.011945 -0.047014 0.010474 2.98752 5.14886 6.74974 0.030068 -0.004991 -0.062867 5.04346 6.05052 4.53792 0.003623 0.005172 -0.024761 3.30063 1.00179 6.63977 0.017517 -0.000033 0.013684 2.18088 2.26012 4.84264 -0.011943 -0.005756 0.002686 6.63376 2.44606 3.24420 -0.005886 -0.056162 0.032985 6.96541 3.14828 5.59582 0.033720 0.002303 -0.028824 1.52155 5.37864 6.65249 0.002799 0.008457 -0.001768 3.56269 5.71870 7.99776 0.000755 -0.001226 -0.015285 3.33074 8.41634 4.16530 -0.036375 0.206411 -0.097367 4.72055 6.83931 3.32871 0.030984 -0.005263 -0.019259 6.07851 6.70482 5.38856 0.023878 -0.006324 -0.023567 3.14449 8.16226 4.84235 -0.121018 0.101938 0.106230 ----------------------------------------------------------------------------------- total drift: 0.009508 0.011727 0.004575 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2600813378 eV energy without entropy= -91.2751530746 energy(sigma->0) = -91.26510525 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.215 2 1.237 2.976 0.005 4.218 3 1.238 2.968 0.005 4.211 4 1.236 2.975 0.005 4.216 5 0.673 0.956 0.304 1.933 6 0.672 0.958 0.307 1.937 7 0.673 0.955 0.303 1.931 8 0.674 0.961 0.308 1.943 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 0.153 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 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 157.655 User time (sec): 156.819 System time (sec): 0.836 Elapsed time (sec): 157.823 Maximum memory used (kb): 889748. Average memory used (kb): N/A Minor page faults: 172344 Major page faults: 0 Voluntary context switches: 2539