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 02:49:38 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 0.215 0.494- 6 1.64 5 1.65 2 0.564 0.453 0.400- 8 1.64 6 1.65 3 0.326 0.352 0.677- 5 1.65 7 1.65 4 0.372 0.581 0.541- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.298 0.514 0.671- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.338 0.099 0.676- 5 1.48 10 0.218 0.211 0.492- 5 1.49 11 0.659 0.230 0.325- 6 1.48 12 0.703 0.306 0.556- 6 1.49 13 0.152 0.540 0.657- 7 1.49 14 0.353 0.573 0.796- 7 1.49 15 0.322 0.889 0.418- 18 0.74 16 0.474 0.678 0.331- 8 1.48 17 0.613 0.665 0.536- 8 1.49 18 0.300 0.853 0.479- 15 0.74 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) 0.472215600 0.215147050 0.494290550 0.563819700 0.452618940 0.400148750 0.326268660 0.351686020 0.677467680 0.371525140 0.581386640 0.541042520 0.334559860 0.216118970 0.584504300 0.603983160 0.299179720 0.444411840 0.297895550 0.514005890 0.671378790 0.508617010 0.598424930 0.451626870 0.337971070 0.099180520 0.675629410 0.217758330 0.211252590 0.492066080 0.659088580 0.230233580 0.325334030 0.702677640 0.306157920 0.555856030 0.152190870 0.539667750 0.656683300 0.352969610 0.572683310 0.796382920 0.321701270 0.889019480 0.418129000 0.474331360 0.677533100 0.331175070 0.612785080 0.664733540 0.535522740 0.299727680 0.853487990 0.479408010 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) 0.47221560 0.21514705 0.49429055 0.56381970 0.45261894 0.40014875 0.32626866 0.35168602 0.67746768 0.37152514 0.58138664 0.54104252 0.33455986 0.21611897 0.58450430 0.60398316 0.29917972 0.44441184 0.29789555 0.51400589 0.67137879 0.50861701 0.59842493 0.45162687 0.33797107 0.09918052 0.67562941 0.21775833 0.21125259 0.49206608 0.65908858 0.23023358 0.32533403 0.70267764 0.30615792 0.55585603 0.15219087 0.53966775 0.65668330 0.35296961 0.57268331 0.79638292 0.32170127 0.88901948 0.41812900 0.47433136 0.67753310 0.33117507 0.61278508 0.66473354 0.53552274 0.29972768 0.85348799 0.47940801 position of ions in cartesian coordinates (Angst): 4.72215600 2.15147050 4.94290550 5.63819700 4.52618940 4.00148750 3.26268660 3.51686020 6.77467680 3.71525140 5.81386640 5.41042520 3.34559860 2.16118970 5.84504300 6.03983160 2.99179720 4.44411840 2.97895550 5.14005890 6.71378790 5.08617010 5.98424930 4.51626870 3.37971070 0.99180520 6.75629410 2.17758330 2.11252590 4.92066080 6.59088580 2.30233580 3.25334030 7.02677640 3.06157920 5.55856030 1.52190870 5.39667750 6.56683300 3.52969610 5.72683310 7.96382920 3.21701270 8.89019480 4.18129000 4.74331360 6.77533100 3.31175070 6.12785080 6.64733540 5.35522740 2.99727680 8.53487990 4.79408010 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 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) : 0.3744403E+03 (-0.1428217E+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 = 1072.86824624 -Hartree energ DENC = -2864.21391922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07462434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01965378 eigenvalues EBANDS = -267.03311380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.44030933 eV energy without entropy = 374.42065555 energy(sigma->0) = 374.43375807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3720137E+03 (-0.3597649E+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 = 1072.86824624 -Hartree energ DENC = -2864.21391922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07462434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00392429 eigenvalues EBANDS = -639.03111592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.42657772 eV energy without entropy = 2.42265344 energy(sigma->0) = 2.42526963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9934684E+02 (-0.9901135E+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 = 1072.86824624 -Hartree energ DENC = -2864.21391922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07462434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01448378 eigenvalues EBANDS = -738.38851406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.92026093 eV energy without entropy = -96.93474471 energy(sigma->0) = -96.92508886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4344740E+01 (-0.4335527E+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 = 1072.86824624 -Hartree energ DENC = -2864.21391922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07462434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846829 eigenvalues EBANDS = -742.73723811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26500046 eV energy without entropy = -101.28346875 energy(sigma->0) = -101.27115656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8422120E-01 (-0.8418302E-01) number of electron 50.0000012 magnetization augmentation part 2.6992957 magnetization Broyden mixing: rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01 rms(prec ) = 0.27738E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -2864.21391922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07462434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01812049 eigenvalues EBANDS = -742.82111149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34922165 eV energy without entropy = -101.36734214 energy(sigma->0) = -101.35526182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8668360E+01 (-0.3092560E+01) number of electron 50.0000010 magnetization augmentation part 2.1298828 magnetization Broyden mixing: rms(total) = 0.11912E+01 rms(broyden)= 0.11909E+01 rms(prec ) = 0.13240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 1.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -2966.17837923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91534293 PAW double counting = 3154.63849393 -3093.02854558 entropy T*S EENTRO = 0.01723553 eigenvalues EBANDS = -637.54840643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68086142 eV energy without entropy = -92.69809694 energy(sigma->0) = -92.68660659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8743050E+00 (-0.1710101E+00) number of electron 50.0000010 magnetization augmentation part 2.0447084 magnetization Broyden mixing: rms(total) = 0.47980E+00 rms(broyden)= 0.47973E+00 rms(prec ) = 0.58394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1101 1.4438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -2992.48099962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09452513 PAW double counting = 4868.03433337 -4806.54740778 entropy T*S EENTRO = 0.01527983 eigenvalues EBANDS = -612.42568478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80655642 eV energy without entropy = -91.82183625 energy(sigma->0) = -91.81164970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3785096E+00 (-0.5453923E-01) number of electron 50.0000010 magnetization augmentation part 2.0631303 magnetization Broyden mixing: rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00 rms(prec ) = 0.22178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1948 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3008.23477581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40738758 PAW double counting = 5639.43172262 -5577.95737595 entropy T*S EENTRO = 0.01407850 eigenvalues EBANDS = -597.59248115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42804678 eV energy without entropy = -91.44212528 energy(sigma->0) = -91.43273961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8161155E-01 (-0.1318808E-01) number of electron 50.0000010 magnetization augmentation part 2.0655801 magnetization Broyden mixing: rms(total) = 0.42509E-01 rms(broyden)= 0.42488E-01 rms(prec ) = 0.85755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 2.4386 1.0971 1.0971 1.7030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3023.97018237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40835429 PAW double counting = 5939.51703290 -5878.09467984 entropy T*S EENTRO = 0.01402999 eigenvalues EBANDS = -582.72438764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34643523 eV energy without entropy = -91.36046522 energy(sigma->0) = -91.35111190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.8589609E-02 (-0.4615014E-02) number of electron 50.0000010 magnetization augmentation part 2.0547497 magnetization Broyden mixing: rms(total) = 0.30438E-01 rms(broyden)= 0.30426E-01 rms(prec ) = 0.53399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 2.4709 2.4709 0.9479 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3033.96451724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79918953 PAW double counting = 5951.33904386 -5889.93220015 entropy T*S EENTRO = 0.01436555 eigenvalues EBANDS = -573.09712461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33784562 eV energy without entropy = -91.35221117 energy(sigma->0) = -91.34263414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4242674E-02 (-0.1247361E-02) number of electron 50.0000010 magnetization augmentation part 2.0618288 magnetization Broyden mixing: rms(total) = 0.13442E-01 rms(broyden)= 0.13435E-01 rms(prec ) = 0.29579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 2.8083 1.9331 1.9331 0.9511 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3035.10257426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70571106 PAW double counting = 5872.79906982 -5811.34563294 entropy T*S EENTRO = 0.01429852 eigenvalues EBANDS = -571.91635794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34208830 eV energy without entropy = -91.35638682 energy(sigma->0) = -91.34685447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3089702E-02 (-0.3033424E-03) number of electron 50.0000010 magnetization augmentation part 2.0626750 magnetization Broyden mixing: rms(total) = 0.11753E-01 rms(broyden)= 0.11752E-01 rms(prec ) = 0.19864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7778 3.5927 2.5697 1.9822 0.9857 1.0159 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3038.13927066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80180737 PAW double counting = 5886.81809191 -5825.36041998 entropy T*S EENTRO = 0.01425105 eigenvalues EBANDS = -568.98303513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34517800 eV energy without entropy = -91.35942905 energy(sigma->0) = -91.34992835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3800857E-02 (-0.1565597E-03) number of electron 50.0000010 magnetization augmentation part 2.0600132 magnetization Broyden mixing: rms(total) = 0.43137E-02 rms(broyden)= 0.43102E-02 rms(prec ) = 0.87581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 4.4609 2.5660 2.1407 1.3737 0.9543 1.0159 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3039.77160057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81826815 PAW double counting = 5888.93906206 -5827.48306455 entropy T*S EENTRO = 0.01430524 eigenvalues EBANDS = -567.36934663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34897886 eV energy without entropy = -91.36328410 energy(sigma->0) = -91.35374727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3104803E-02 (-0.5346877E-04) number of electron 50.0000010 magnetization augmentation part 2.0594815 magnetization Broyden mixing: rms(total) = 0.36927E-02 rms(broyden)= 0.36909E-02 rms(prec ) = 0.58476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 5.4685 2.6549 2.3726 1.5183 0.9185 1.0976 1.0976 1.0890 1.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.40266654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82717000 PAW double counting = 5895.62549445 -5834.17063524 entropy T*S EENTRO = 0.01433950 eigenvalues EBANDS = -566.74918327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35208366 eV energy without entropy = -91.36642316 energy(sigma->0) = -91.35686349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1794783E-02 (-0.1587379E-04) number of electron 50.0000010 magnetization augmentation part 2.0591076 magnetization Broyden mixing: rms(total) = 0.34669E-02 rms(broyden)= 0.34666E-02 rms(prec ) = 0.47869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0178 6.3705 2.8715 2.3948 2.0244 1.1937 1.1937 0.9557 0.9557 1.1089 1.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.62732264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83123690 PAW double counting = 5896.49288772 -5835.03972678 entropy T*S EENTRO = 0.01431836 eigenvalues EBANDS = -566.52866943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35387844 eV energy without entropy = -91.36819680 energy(sigma->0) = -91.35865123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1251739E-02 (-0.3598138E-04) number of electron 50.0000010 magnetization augmentation part 2.0605227 magnetization Broyden mixing: rms(total) = 0.21144E-02 rms(broyden)= 0.21120E-02 rms(prec ) = 0.28486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 6.8861 3.2178 2.5347 1.9829 1.1565 1.1565 1.2034 0.9521 0.9521 1.0897 1.0897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.42464246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81415089 PAW double counting = 5888.33723198 -5826.88072773 entropy T*S EENTRO = 0.01429318 eigenvalues EBANDS = -566.71883348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35513018 eV energy without entropy = -91.36942336 energy(sigma->0) = -91.35989457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2990712E-03 (-0.7412327E-05) number of electron 50.0000010 magnetization augmentation part 2.0602893 magnetization Broyden mixing: rms(total) = 0.11712E-02 rms(broyden)= 0.11706E-02 rms(prec ) = 0.15588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 7.0902 3.5262 2.6076 2.2437 1.6765 1.1389 1.1389 1.1108 1.1108 0.9149 0.9149 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.46479257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81676305 PAW double counting = 5890.64859876 -5829.19311057 entropy T*S EENTRO = 0.01431962 eigenvalues EBANDS = -566.68060498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35542925 eV energy without entropy = -91.36974887 energy(sigma->0) = -91.36020246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2432753E-03 (-0.3893623E-05) number of electron 50.0000010 magnetization augmentation part 2.0602195 magnetization Broyden mixing: rms(total) = 0.10580E-02 rms(broyden)= 0.10577E-02 rms(prec ) = 0.13192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0322 7.3489 4.1428 2.6507 2.3936 1.8468 1.1582 1.1582 1.0760 1.0760 0.9072 0.9072 0.8765 0.8765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.42302869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81491074 PAW double counting = 5889.96760229 -5828.51182236 entropy T*S EENTRO = 0.01432030 eigenvalues EBANDS = -566.72105224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35567253 eV energy without entropy = -91.36999283 energy(sigma->0) = -91.36044596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5558065E-04 (-0.7717140E-06) number of electron 50.0000010 magnetization augmentation part 2.0600845 magnetization Broyden mixing: rms(total) = 0.48976E-03 rms(broyden)= 0.48962E-03 rms(prec ) = 0.63147E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0204 7.5342 4.2397 2.6701 2.4512 1.8121 1.0532 1.0532 1.1773 1.1773 1.1028 1.1028 0.9436 0.9842 0.9842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.42953394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81557477 PAW double counting = 5890.63338016 -5829.17785955 entropy T*S EENTRO = 0.01431474 eigenvalues EBANDS = -566.71500173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35572811 eV energy without entropy = -91.37004285 energy(sigma->0) = -91.36049969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.3965678E-04 (-0.1743548E-05) number of electron 50.0000010 magnetization augmentation part 2.0601022 magnetization Broyden mixing: rms(total) = 0.53514E-03 rms(broyden)= 0.53454E-03 rms(prec ) = 0.68539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0064 7.7682 4.5564 2.6236 2.6236 1.7123 1.7123 0.9766 0.9766 1.1417 1.1417 1.1025 1.1025 0.9366 0.9366 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.42759888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81547273 PAW double counting = 5890.69646572 -5829.24093164 entropy T*S EENTRO = 0.01430622 eigenvalues EBANDS = -566.71687935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35576777 eV energy without entropy = -91.37007399 energy(sigma->0) = -91.36053651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1177797E-04 (-0.2990780E-06) number of electron 50.0000010 magnetization augmentation part 2.0600765 magnetization Broyden mixing: rms(total) = 0.42306E-03 rms(broyden)= 0.42304E-03 rms(prec ) = 0.53602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 7.8733 4.6366 2.7190 2.5810 1.8603 1.8603 1.0159 1.0159 1.1594 1.1594 1.0960 1.0960 0.9323 0.9323 0.8672 0.8672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.43207228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81580705 PAW double counting = 5891.13718818 -5829.68179729 entropy T*S EENTRO = 0.01430977 eigenvalues EBANDS = -566.71261242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35577954 eV energy without entropy = -91.37008932 energy(sigma->0) = -91.36054947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.4969410E-05 (-0.2507180E-06) number of electron 50.0000010 magnetization augmentation part 2.0600765 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.86824624 -Hartree energ DENC = -3040.43356074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81590951 PAW double counting = 5891.30542278 -5829.85009423 entropy T*S EENTRO = 0.01431270 eigenvalues EBANDS = -566.71117197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35578451 eV energy without entropy = -91.37009721 energy(sigma->0) = -91.36055541 -------------------------------------------------------------------------------------------------------- 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 -79.6897 2 -79.7050 3 -79.7349 4 -79.7428 5 -93.1472 6 -93.1294 7 -93.1725 8 -93.1391 9 -39.6879 10 -39.6674 11 -39.6998 12 -39.6348 13 -39.7120 14 -39.7101 15 -40.4629 16 -39.6805 17 -39.6576 18 -40.4703 E-fermi : -5.7255 XC(G=0): -2.5955 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3191 2.00000 2 -23.7949 2.00000 3 -23.7933 2.00000 4 -23.2469 2.00000 5 -14.2797 2.00000 6 -13.0834 2.00000 7 -13.0089 2.00000 8 -11.0531 2.00000 9 -10.2903 2.00000 10 -9.6715 2.00000 11 -9.4227 2.00000 12 -9.1890 2.00000 13 -9.1656 2.00000 14 -9.0087 2.00000 15 -8.8016 2.00000 16 -8.4876 2.00000 17 -8.1169 2.00000 18 -7.6957 2.00000 19 -7.6350 2.00000 20 -7.1613 2.00000 21 -6.9585 2.00000 22 -6.8543 2.00000 23 -6.2364 2.00181 24 -6.1787 2.00618 25 -5.8884 1.98730 26 0.1904 0.00000 27 0.4035 0.00000 28 0.5016 0.00000 29 0.5893 0.00000 30 0.7518 0.00000 31 1.2979 0.00000 32 1.4153 0.00000 33 1.5117 0.00000 34 1.5389 0.00000 35 1.7815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3196 2.00000 2 -23.7954 2.00000 3 -23.7938 2.00000 4 -23.2474 2.00000 5 -14.2799 2.00000 6 -13.0839 2.00000 7 -13.0091 2.00000 8 -11.0537 2.00000 9 -10.2886 2.00000 10 -9.6736 2.00000 11 -9.4225 2.00000 12 -9.1899 2.00000 13 -9.1667 2.00000 14 -9.0091 2.00000 15 -8.8017 2.00000 16 -8.4881 2.00000 17 -8.1175 2.00000 18 -7.6962 2.00000 19 -7.6361 2.00000 20 -7.1625 2.00000 21 -6.9593 2.00000 22 -6.8554 2.00000 23 -6.2331 2.00195 24 -6.1788 2.00616 25 -5.8957 2.00404 26 0.3179 0.00000 27 0.3425 0.00000 28 0.5910 0.00000 29 0.6779 0.00000 30 0.7186 0.00000 31 0.9508 0.00000 32 1.4237 0.00000 33 1.4927 0.00000 34 1.6799 0.00000 35 1.7129 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3557845130 eV energy without entropy= -91.3700972092 energy(sigma->0) = -91.36055541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.215 2 1.236 2.973 0.005 4.214 3 1.237 2.969 0.005 4.211 4 1.236 2.975 0.005 4.216 5 0.673 0.955 0.304 1.931 6 0.672 0.957 0.306 1.935 7 0.673 0.956 0.305 1.934 8 0.673 0.956 0.306 1.935 9 0.153 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 0.153 17 0.152 0.001 0.000 0.152 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 156.890 User time (sec): 155.974 System time (sec): 0.916 Elapsed time (sec): 157.176 Maximum memory used (kb): 889116. Average memory used (kb): N/A Minor page faults: 167133 Major page faults: 0 Voluntary context switches: 3893