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 04:47:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.240 0.494- 5 1.64 6 1.64 2 0.599 0.464 0.419- 8 1.65 6 1.65 3 0.304 0.348 0.682- 7 1.64 5 1.66 4 0.353 0.543 0.505- 8 1.64 7 1.66 5 0.333 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.291 0.510 0.655- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.495 0.590 0.437- 16 1.49 17 1.49 4 1.64 2 1.65 9 0.346 0.100 0.663- 5 1.48 10 0.222 0.213 0.479- 5 1.49 11 0.665 0.236 0.328- 6 1.49 12 0.713 0.283 0.563- 6 1.49 13 0.147 0.549 0.657- 7 1.49 14 0.369 0.584 0.757- 7 1.49 15 0.347 0.904 0.498- 18 0.76 16 0.461 0.646 0.304- 8 1.49 17 0.560 0.691 0.526- 8 1.49 18 0.318 0.844 0.534- 15 0.76 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) 0.471468500 0.239825240 0.494022760 0.599418860 0.464226470 0.419442030 0.304159300 0.348299480 0.682235330 0.353350710 0.543146820 0.505149180 0.332552460 0.221930680 0.579081840 0.616552290 0.303537710 0.451217730 0.290723260 0.509840000 0.654748570 0.495132540 0.590394850 0.437315120 0.345541340 0.100321810 0.662777740 0.222041240 0.212657740 0.478986160 0.664844500 0.236406410 0.327816210 0.712650440 0.283004280 0.563263880 0.147485300 0.549033130 0.656708780 0.368906390 0.584091020 0.757143410 0.347067990 0.904099320 0.497581610 0.461072940 0.645923150 0.303854490 0.559573040 0.691297310 0.526160790 0.317544880 0.844482360 0.533552210 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) 0.47146850 0.23982524 0.49402276 0.59941886 0.46422647 0.41944203 0.30415930 0.34829948 0.68223533 0.35335071 0.54314682 0.50514918 0.33255246 0.22193068 0.57908184 0.61655229 0.30353771 0.45121773 0.29072326 0.50984000 0.65474857 0.49513254 0.59039485 0.43731512 0.34554134 0.10032181 0.66277774 0.22204124 0.21265774 0.47898616 0.66484450 0.23640641 0.32781621 0.71265044 0.28300428 0.56326388 0.14748530 0.54903313 0.65670878 0.36890639 0.58409102 0.75714341 0.34706799 0.90409932 0.49758161 0.46107294 0.64592315 0.30385449 0.55957304 0.69129731 0.52616079 0.31754488 0.84448236 0.53355221 position of ions in cartesian coordinates (Angst): 4.71468500 2.39825240 4.94022760 5.99418860 4.64226470 4.19442030 3.04159300 3.48299480 6.82235330 3.53350710 5.43146820 5.05149180 3.32552460 2.21930680 5.79081840 6.16552290 3.03537710 4.51217730 2.90723260 5.09840000 6.54748570 4.95132540 5.90394850 4.37315120 3.45541340 1.00321810 6.62777740 2.22041240 2.12657740 4.78986160 6.64844500 2.36406410 3.27816210 7.12650440 2.83004280 5.63263880 1.47485300 5.49033130 6.56708780 3.68906390 5.84091020 7.57143410 3.47067990 9.04099320 4.97581610 4.61072940 6.45923150 3.03854490 5.59573040 6.91297310 5.26160790 3.17544880 8.44482360 5.33552210 -------------------------------------------------------------------------------------------------------- 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 1336 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3711525E+03 (-0.1432162E+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 = 1108.48572367 -Hartree energ DENC = -2900.17775330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16631193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00069525 eigenvalues EBANDS = -270.04725518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.15254036 eV energy without entropy = 371.15184510 energy(sigma->0) = 371.15230861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3679176E+03 (-0.3552658E+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 = 1108.48572367 -Hartree energ DENC = -2900.17775330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16631193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00828746 eigenvalues EBANDS = -637.97245441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23493334 eV energy without entropy = 3.22664588 energy(sigma->0) = 3.23217085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9950007E+02 (-0.9917598E+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 = 1108.48572367 -Hartree energ DENC = -2900.17775330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16631193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01496069 eigenvalues EBANDS = -737.47919541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.26513443 eV energy without entropy = -96.28009513 energy(sigma->0) = -96.27012133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4751797E+01 (-0.4740217E+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 = 1108.48572367 -Hartree energ DENC = -2900.17775330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16631193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01894473 eigenvalues EBANDS = -742.23497691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.01693190 eV energy without entropy = -101.03587663 energy(sigma->0) = -101.02324681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9883377E-01 (-0.9876952E-01) number of electron 49.9999968 magnetization augmentation part 2.6881835 magnetization Broyden mixing: rms(total) = 0.22595E+01 rms(broyden)= 0.22586E+01 rms(prec ) = 0.27601E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -2900.17775330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16631193 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01865846 eigenvalues EBANDS = -742.33352441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.11576566 eV energy without entropy = -101.13442413 energy(sigma->0) = -101.12198515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8565481E+01 (-0.3046501E+01) number of electron 49.9999971 magnetization augmentation part 2.1222401 magnetization Broyden mixing: rms(total) = 0.11859E+01 rms(broyden)= 0.11855E+01 rms(prec ) = 0.13175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 1.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3001.20949753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95245577 PAW double counting = 3147.86297188 -3086.23329834 entropy T*S EENTRO = 0.02117856 eigenvalues EBANDS = -638.06497002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55028481 eV energy without entropy = -92.57146337 energy(sigma->0) = -92.55734433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8471511E+00 (-0.1719073E+00) number of electron 49.9999972 magnetization augmentation part 2.0360378 magnetization Broyden mixing: rms(total) = 0.47845E+00 rms(broyden)= 0.47839E+00 rms(prec ) = 0.58175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1147 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3027.59193524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11414933 PAW double counting = 4855.12612831 -4793.61714457 entropy T*S EENTRO = 0.01842087 eigenvalues EBANDS = -612.87362729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70313372 eV energy without entropy = -91.72155459 energy(sigma->0) = -91.70927401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3691069E+00 (-0.5296439E-01) number of electron 49.9999972 magnetization augmentation part 2.0555758 magnetization Broyden mixing: rms(total) = 0.16318E+00 rms(broyden)= 0.16316E+00 rms(prec ) = 0.22188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.1980 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3043.02526687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39289646 PAW double counting = 5616.33819468 -5554.83789094 entropy T*S EENTRO = 0.01590817 eigenvalues EBANDS = -598.33874324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33402686 eV energy without entropy = -91.34993503 energy(sigma->0) = -91.33932958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8099911E-01 (-0.1304213E-01) number of electron 49.9999972 magnetization augmentation part 2.0578910 magnetization Broyden mixing: rms(total) = 0.41968E-01 rms(broyden)= 0.41947E-01 rms(prec ) = 0.84564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 2.4307 1.0990 1.0990 1.6515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3058.75949519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38947505 PAW double counting = 5915.97777825 -5854.53158250 entropy T*S EENTRO = 0.01550075 eigenvalues EBANDS = -583.46557896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25302775 eV energy without entropy = -91.26852850 energy(sigma->0) = -91.25819466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8427737E-02 (-0.4201857E-02) number of electron 49.9999972 magnetization augmentation part 2.0474917 magnetization Broyden mixing: rms(total) = 0.29488E-01 rms(broyden)= 0.29477E-01 rms(prec ) = 0.52623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 2.4883 2.4883 0.9556 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3068.39028995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76624706 PAW double counting = 5931.02911770 -5869.59727957 entropy T*S EENTRO = 0.01608849 eigenvalues EBANDS = -574.18935860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24460001 eV energy without entropy = -91.26068850 energy(sigma->0) = -91.24996284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4214135E-02 (-0.1149299E-02) number of electron 49.9999972 magnetization augmentation part 2.0541445 magnetization Broyden mixing: rms(total) = 0.13623E-01 rms(broyden)= 0.13615E-01 rms(prec ) = 0.29330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6458 2.7829 1.8929 1.8929 0.9621 1.1721 1.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3069.90355013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68710513 PAW double counting = 5852.58819289 -5791.11110321 entropy T*S EENTRO = 0.01623845 eigenvalues EBANDS = -572.64657214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24881415 eV energy without entropy = -91.26505260 energy(sigma->0) = -91.25422696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3006132E-02 (-0.2745763E-03) number of electron 49.9999972 magnetization augmentation part 2.0537177 magnetization Broyden mixing: rms(total) = 0.91731E-02 rms(broyden)= 0.91723E-02 rms(prec ) = 0.18203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7637 3.5203 2.5217 2.0435 1.1514 1.1514 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3072.90396757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79211675 PAW double counting = 5873.18040417 -5811.70273349 entropy T*S EENTRO = 0.01616877 eigenvalues EBANDS = -569.75468378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25182028 eV energy without entropy = -91.26798904 energy(sigma->0) = -91.25720987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3648562E-02 (-0.1133524E-03) number of electron 49.9999972 magnetization augmentation part 2.0529998 magnetization Broyden mixing: rms(total) = 0.52506E-02 rms(broyden)= 0.52493E-02 rms(prec ) = 0.97336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7534 3.7718 2.4503 2.1276 0.9334 1.1639 1.1639 1.2082 1.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3074.40765426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79435456 PAW double counting = 5864.44604192 -5802.96414009 entropy T*S EENTRO = 0.01625017 eigenvalues EBANDS = -568.26119602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25546884 eV energy without entropy = -91.27171901 energy(sigma->0) = -91.26088557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.3137506E-02 (-0.7189379E-04) number of electron 49.9999972 magnetization augmentation part 2.0529182 magnetization Broyden mixing: rms(total) = 0.38252E-02 rms(broyden)= 0.38230E-02 rms(prec ) = 0.64265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8478 5.0707 2.5689 2.3514 0.9179 1.0921 1.2000 1.2000 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3074.93572609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79852775 PAW double counting = 5870.97681739 -5809.49667928 entropy T*S EENTRO = 0.01645443 eigenvalues EBANDS = -567.73887541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25860635 eV energy without entropy = -91.27506077 energy(sigma->0) = -91.26409116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1331130E-02 (-0.2697665E-04) number of electron 49.9999972 magnetization augmentation part 2.0518918 magnetization Broyden mixing: rms(total) = 0.33589E-02 rms(broyden)= 0.33579E-02 rms(prec ) = 0.49356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8633 5.7333 2.7220 2.1713 1.8607 1.1229 1.1229 0.9169 0.9169 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.29788715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80989911 PAW double counting = 5876.13742353 -5814.66011608 entropy T*S EENTRO = 0.01641730 eigenvalues EBANDS = -567.38654905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25993748 eV energy without entropy = -91.27635478 energy(sigma->0) = -91.26540991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1219481E-02 (-0.1845529E-04) number of electron 49.9999972 magnetization augmentation part 2.0522813 magnetization Broyden mixing: rms(total) = 0.13217E-02 rms(broyden)= 0.13206E-02 rms(prec ) = 0.23579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9711 6.6638 3.0804 2.5340 2.0192 1.1645 1.1645 1.1499 0.9344 0.9344 1.0184 1.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.24051032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79969174 PAW double counting = 5871.67929146 -5810.20091045 entropy T*S EENTRO = 0.01638457 eigenvalues EBANDS = -567.43597882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26115696 eV energy without entropy = -91.27754153 energy(sigma->0) = -91.26661848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.7594414E-03 (-0.7996459E-05) number of electron 49.9999972 magnetization augmentation part 2.0527533 magnetization Broyden mixing: rms(total) = 0.11801E-02 rms(broyden)= 0.11796E-02 rms(prec ) = 0.16461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0340 7.1403 3.5331 2.4921 2.2889 1.6457 1.0644 1.0644 1.1362 1.1362 0.9233 0.9916 0.9916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.20609199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79583555 PAW double counting = 5870.56211145 -5809.08284471 entropy T*S EENTRO = 0.01638424 eigenvalues EBANDS = -567.46818581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26191640 eV energy without entropy = -91.27830064 energy(sigma->0) = -91.26737781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3216537E-03 (-0.3965862E-05) number of electron 49.9999972 magnetization augmentation part 2.0526231 magnetization Broyden mixing: rms(total) = 0.54117E-03 rms(broyden)= 0.54067E-03 rms(prec ) = 0.73962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0679 7.3494 4.2130 2.6771 2.4784 1.8237 1.0391 1.0391 1.1547 1.1547 1.0673 1.0673 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.18001350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79480124 PAW double counting = 5870.60298857 -5809.12370901 entropy T*S EENTRO = 0.01641021 eigenvalues EBANDS = -567.49359043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26223805 eV energy without entropy = -91.27864827 energy(sigma->0) = -91.26770812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8717565E-04 (-0.8542691E-06) number of electron 49.9999972 magnetization augmentation part 2.0525693 magnetization Broyden mixing: rms(total) = 0.42212E-03 rms(broyden)= 0.42206E-03 rms(prec ) = 0.54491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0344 7.6964 4.3297 2.6897 2.3621 1.9262 1.0721 1.0721 1.1703 1.1703 1.0976 1.0976 0.9914 0.9028 0.9028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.18021775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79509524 PAW double counting = 5870.81331563 -5809.33404221 entropy T*S EENTRO = 0.01640330 eigenvalues EBANDS = -567.49375429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26232523 eV energy without entropy = -91.27872853 energy(sigma->0) = -91.26779300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2032879E-04 (-0.4591268E-06) number of electron 49.9999972 magnetization augmentation part 2.0524665 magnetization Broyden mixing: rms(total) = 0.18507E-03 rms(broyden)= 0.18469E-03 rms(prec ) = 0.26540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9939 7.7443 4.4677 2.6831 2.3931 1.9674 1.0854 1.0854 1.1912 1.1912 1.1445 1.1445 1.0488 0.9106 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.19053910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79587753 PAW double counting = 5871.19740332 -5809.71831494 entropy T*S EENTRO = 0.01639362 eigenvalues EBANDS = -567.48404085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26234556 eV energy without entropy = -91.27873918 energy(sigma->0) = -91.26781010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1711251E-04 (-0.2196874E-06) number of electron 49.9999972 magnetization augmentation part 2.0524968 magnetization Broyden mixing: rms(total) = 0.13276E-03 rms(broyden)= 0.13270E-03 rms(prec ) = 0.18151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0367 7.9372 4.9188 2.7853 2.7308 1.9337 1.9337 1.0813 1.0813 1.2023 1.2023 1.1174 1.1174 0.9213 0.9340 0.9340 0.7571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.18173025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79542438 PAW double counting = 5871.07491630 -5809.59574043 entropy T*S EENTRO = 0.01639395 eigenvalues EBANDS = -567.49250147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26236267 eV energy without entropy = -91.27875662 energy(sigma->0) = -91.26782732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) :-0.9601534E-05 (-0.1435828E-06) number of electron 49.9999972 magnetization augmentation part 2.0524968 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.48572367 -Hartree energ DENC = -3075.17870304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79524948 PAW double counting = 5871.05446220 -5809.57529874 entropy T*S EENTRO = 0.01639540 eigenvalues EBANDS = -567.49535244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26237227 eV energy without entropy = -91.27876767 energy(sigma->0) = -91.26783741 -------------------------------------------------------------------------------------------------------- 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 -79.7193 2 -79.7079 3 -79.7201 4 -79.7737 5 -93.1436 6 -93.1828 7 -93.1981 8 -93.1326 9 -39.6724 10 -39.6247 11 -39.7042 12 -39.6809 13 -39.7893 14 -39.7822 15 -40.5316 16 -39.6857 17 -39.6318 18 -40.5316 E-fermi : -5.7372 XC(G=0): -2.5779 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3761 2.00000 2 -23.8382 2.00000 3 -23.7802 2.00000 4 -23.2688 2.00000 5 -14.2092 2.00000 6 -13.1261 2.00000 7 -12.9216 2.00000 8 -11.0214 2.00000 9 -10.4005 2.00000 10 -9.6335 2.00000 11 -9.4052 2.00000 12 -9.3118 2.00000 13 -9.2042 2.00000 14 -9.0422 2.00000 15 -8.7456 2.00000 16 -8.6264 2.00000 17 -8.1257 2.00000 18 -7.7229 2.00000 19 -7.5069 2.00000 20 -7.2367 2.00000 21 -6.9829 2.00000 22 -6.9360 2.00000 23 -6.2763 2.00092 24 -6.1409 2.01507 25 -5.8948 1.97383 26 0.1968 0.00000 27 0.3424 0.00000 28 0.5573 0.00000 29 0.5625 0.00000 30 0.6775 0.00000 31 1.1603 0.00000 32 1.3795 0.00000 33 1.5239 0.00000 34 1.5666 0.00000 35 1.7655 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3765 2.00000 2 -23.8388 2.00000 3 -23.7806 2.00000 4 -23.2693 2.00000 5 -14.2094 2.00000 6 -13.1265 2.00000 7 -12.9220 2.00000 8 -11.0220 2.00000 9 -10.3992 2.00000 10 -9.6347 2.00000 11 -9.4050 2.00000 12 -9.3139 2.00000 13 -9.2054 2.00000 14 -9.0424 2.00000 15 -8.7448 2.00000 16 -8.6274 2.00000 17 -8.1261 2.00000 18 -7.7240 2.00000 19 -7.5081 2.00000 20 -7.2366 2.00000 21 -6.9839 2.00000 22 -6.9368 2.00000 23 -6.2758 2.00094 24 -6.1414 2.01493 25 -5.8998 1.98662 26 0.3051 0.00000 27 0.3256 0.00000 28 0.4865 0.00000 29 0.6910 0.00000 30 0.7744 0.00000 31 0.9761 0.00000 32 1.2809 0.00000 33 1.5143 0.00000 34 1.5820 0.00000 35 1.6981 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length 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 ----------------------------------------------------------------------------------------------- -.332E+02 0.173E+03 0.619E+02 0.320E+02 -.182E+03 -.705E+02 0.139E+01 0.908E+01 0.858E+01 0.148E-03 -.106E-03 0.626E-05 -.189E+03 -.700E+02 0.110E+03 0.206E+03 0.766E+02 -.120E+03 -.166E+02 -.664E+01 0.974E+01 0.337E-03 0.245E-03 -.300E-03 0.991E+02 0.632E+02 -.214E+03 -.102E+03 -.710E+02 0.239E+03 0.255E+01 0.762E+01 -.245E+02 -.208E-03 0.198E-03 -.745E-04 0.128E+03 -.118E+03 0.802E+02 -.144E+03 0.116E+03 -.954E+02 0.156E+02 0.242E+01 0.155E+02 0.140E-04 0.222E-03 0.951E-04 0.103E+03 0.150E+03 -.137E+02 -.105E+03 -.154E+03 0.134E+02 0.214E+01 0.302E+01 0.224E+00 -.376E-03 -.334E-03 0.123E-03 -.166E+03 0.934E+02 0.362E+02 0.168E+03 -.953E+02 -.363E+02 -.302E+01 0.185E+01 0.782E-01 0.432E-03 0.590E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2623722709 eV energy without entropy= -91.2787676734 energy(sigma->0) = -91.26783741 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.984 0.004 4.220 2 1.237 2.970 0.005 4.212 3 1.242 2.959 0.006 4.207 4 1.239 2.967 0.005 4.211 5 0.673 0.953 0.303 1.929 6 0.671 0.952 0.306 1.929 7 0.676 0.960 0.300 1.936 8 0.674 0.958 0.306 1.938 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.71 1.24 26.12 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): 159.100 User time (sec): 158.272 System time (sec): 0.828 Elapsed time (sec): 159.245 Maximum memory used (kb): 892528. Average memory used (kb): N/A Minor page faults: 164389 Major page faults: 0 Voluntary context switches: 2599