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 2024.09.29 22:48:18 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 0.468 0.230 0.480- 5 1.64 6 1.65 2 0.531 0.476 0.386- 6 1.64 8 1.65 3 0.332 0.374 0.663- 7 1.64 5 1.64 4 0.315 0.621 0.584- 18 0.95 7 1.66 5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.273 0.519 0.708- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.527 0.641 0.390- 15 1.48 16 1.49 17 1.49 2 1.65 9 0.328 0.121 0.659- 5 1.49 10 0.213 0.240 0.476- 5 1.49 11 0.660 0.263 0.321- 6 1.49 12 0.686 0.349 0.550- 6 1.50 13 0.125 0.515 0.720- 7 1.49 14 0.339 0.560 0.834- 7 1.48 15 0.389 0.694 0.377- 8 1.48 16 0.603 0.692 0.272- 8 1.49 17 0.588 0.690 0.518- 8 1.49 18 0.312 0.716 0.591- 4 0.95 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) 0.468200570 0.230249710 0.479729830 0.531353830 0.475730570 0.385980160 0.332270520 0.373525030 0.662629860 0.314882410 0.621402620 0.583916630 0.330179980 0.239263340 0.568697560 0.590893660 0.331114960 0.434760930 0.272765830 0.519320620 0.707672290 0.526923320 0.641094150 0.390329000 0.328446100 0.121025790 0.658759120 0.213070400 0.240289350 0.476333060 0.659704710 0.263439280 0.321074910 0.685691430 0.349185380 0.549889490 0.124775470 0.515054220 0.719822270 0.339057250 0.560083920 0.833585910 0.389299640 0.693867730 0.376777960 0.602769960 0.691968160 0.272278500 0.587904700 0.689729810 0.517703020 0.311896350 0.716173320 0.591117500 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) 0.46820057 0.23024971 0.47972983 0.53135383 0.47573057 0.38598016 0.33227052 0.37352503 0.66262986 0.31488241 0.62140262 0.58391663 0.33017998 0.23926334 0.56869756 0.59089366 0.33111496 0.43476093 0.27276583 0.51932062 0.70767229 0.52692332 0.64109415 0.39032900 0.32844610 0.12102579 0.65875912 0.21307040 0.24028935 0.47633306 0.65970471 0.26343928 0.32107491 0.68569143 0.34918538 0.54988949 0.12477547 0.51505422 0.71982227 0.33905725 0.56008392 0.83358591 0.38929964 0.69386773 0.37677796 0.60276996 0.69196816 0.27227850 0.58790470 0.68972981 0.51770302 0.31189635 0.71617332 0.59111750 position of ions in cartesian coordinates (Angst): 4.68200570 2.30249710 4.79729830 5.31353830 4.75730570 3.85980160 3.32270520 3.73525030 6.62629860 3.14882410 6.21402620 5.83916630 3.30179980 2.39263340 5.68697560 5.90893660 3.31114960 4.34760930 2.72765830 5.19320620 7.07672290 5.26923320 6.41094150 3.90329000 3.28446100 1.21025790 6.58759120 2.13070400 2.40289350 4.76333060 6.59704710 2.63439280 3.21074910 6.85691430 3.49185380 5.49889490 1.24775470 5.15054220 7.19822270 3.39057250 5.60083920 8.33585910 3.89299640 6.93867730 3.76777960 6.02769960 6.91968160 2.72278500 5.87904700 6.89729810 5.17703020 3.11896350 7.16173320 5.91117500 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4056 (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) : 0.3681000E+03 (-0.1432312E+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 = 986.80679322 -Hartree energ DENC = -2779.98101326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06475804 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00725159 eigenvalues EBANDS = -271.50806753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.10003687 eV energy without entropy = 368.10728846 energy(sigma->0) = 368.10245406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3641017E+03 (-0.3508869E+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 = 986.80679322 -Hartree energ DENC = -2779.98101326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06475804 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144969 eigenvalues EBANDS = -635.61847237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.99833331 eV energy without entropy = 3.99688362 energy(sigma->0) = 3.99785008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9934383E+02 (-0.9901113E+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 = 986.80679322 -Hartree energ DENC = -2779.98101326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06475804 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01878694 eigenvalues EBANDS = -734.97964447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.34550154 eV energy without entropy = -95.36428849 energy(sigma->0) = -95.35176386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4717884E+01 (-0.4707729E+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 = 986.80679322 -Hartree energ DENC = -2779.98101326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06475804 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02612818 eigenvalues EBANDS = -739.70486959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06338542 eV energy without entropy = -100.08951360 energy(sigma->0) = -100.07209482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9210732E-01 (-0.9206630E-01) number of electron 50.0000035 magnetization augmentation part 2.6769554 magnetization Broyden mixing: rms(total) = 0.22215E+01 rms(broyden)= 0.22204E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2779.98101326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06475804 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02551284 eigenvalues EBANDS = -739.79636156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15549274 eV energy without entropy = -100.18100558 energy(sigma->0) = -100.16399702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8615961E+01 (-0.3073643E+01) number of electron 50.0000031 magnetization augmentation part 2.1188446 magnetization Broyden mixing: rms(total) = 0.11637E+01 rms(broyden)= 0.11634E+01 rms(prec ) = 0.13003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 1.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2883.26695029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76535517 PAW double counting = 3099.72788156 -3038.14654557 entropy T*S EENTRO = 0.02720784 eigenvalues EBANDS = -633.08842449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53953137 eV energy without entropy = -91.56673920 energy(sigma->0) = -91.54860065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8407376E+00 (-0.1882849E+00) number of electron 50.0000032 magnetization augmentation part 2.0279186 magnetization Broyden mixing: rms(total) = 0.48323E+00 rms(broyden)= 0.48316E+00 rms(prec ) = 0.59318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 1.1499 1.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2910.49428753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.88587485 PAW double counting = 4725.14906697 -4663.69310489 entropy T*S EENTRO = 0.02747608 eigenvalues EBANDS = -607.01576371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69879381 eV energy without entropy = -90.72626989 energy(sigma->0) = -90.70795251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4045646E+00 (-0.5674764E-01) number of electron 50.0000031 magnetization augmentation part 2.0518410 magnetization Broyden mixing: rms(total) = 0.16606E+00 rms(broyden)= 0.16605E+00 rms(prec ) = 0.23215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1906 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2925.80255677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11819920 PAW double counting = 5434.67588379 -5373.22050744 entropy T*S EENTRO = 0.02618360 eigenvalues EBANDS = -592.53337604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29422925 eV energy without entropy = -90.32041284 energy(sigma->0) = -90.30295711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9664416E-01 (-0.1442715E-01) number of electron 50.0000031 magnetization augmentation part 2.0548042 magnetization Broyden mixing: rms(total) = 0.43553E-01 rms(broyden)= 0.43527E-01 rms(prec ) = 0.90903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 2.3680 1.1113 1.1113 1.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2942.32518644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15152957 PAW double counting = 5729.87821189 -5668.47941352 entropy T*S EENTRO = 0.02611891 eigenvalues EBANDS = -576.89078990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19758509 eV energy without entropy = -90.22370399 energy(sigma->0) = -90.20629139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8517302E-02 (-0.4698185E-02) number of electron 50.0000031 magnetization augmentation part 2.0436562 magnetization Broyden mixing: rms(total) = 0.32607E-01 rms(broyden)= 0.32593E-01 rms(prec ) = 0.57473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5950 2.3824 2.3824 0.9314 1.1395 1.1395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2951.66178356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53236808 PAW double counting = 5763.06884618 -5701.68289184 entropy T*S EENTRO = 0.02624103 eigenvalues EBANDS = -567.91379209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18906778 eV energy without entropy = -90.21530881 energy(sigma->0) = -90.19781479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3830081E-02 (-0.8348056E-03) number of electron 50.0000031 magnetization augmentation part 2.0478761 magnetization Broyden mixing: rms(total) = 0.12085E-01 rms(broyden)= 0.12081E-01 rms(prec ) = 0.31285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 2.6740 2.2286 0.9585 1.2523 1.1839 1.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2953.27189788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48338023 PAW double counting = 5702.27063508 -5640.84323464 entropy T*S EENTRO = 0.02672107 eigenvalues EBANDS = -566.30044615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19289787 eV energy without entropy = -90.21961894 energy(sigma->0) = -90.20180489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3047181E-02 (-0.4626190E-03) number of electron 50.0000031 magnetization augmentation part 2.0502828 magnetization Broyden mixing: rms(total) = 0.12772E-01 rms(broyden)= 0.12767E-01 rms(prec ) = 0.23284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 2.7601 2.5877 0.9648 1.1711 1.1711 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2955.74779977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55371696 PAW double counting = 5703.32511984 -5641.88783080 entropy T*S EENTRO = 0.02688032 eigenvalues EBANDS = -563.90797603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19594505 eV energy without entropy = -90.22282537 energy(sigma->0) = -90.20490515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3073015E-02 (-0.1483592E-03) number of electron 50.0000031 magnetization augmentation part 2.0482815 magnetization Broyden mixing: rms(total) = 0.66921E-02 rms(broyden)= 0.66896E-02 rms(prec ) = 0.14441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 3.8525 2.4486 2.2331 0.9327 1.0861 1.0861 1.0360 1.0360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2956.76842132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55522770 PAW double counting = 5695.34810980 -5633.90950882 entropy T*S EENTRO = 0.02624628 eigenvalues EBANDS = -562.89261610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19901806 eV energy without entropy = -90.22526434 energy(sigma->0) = -90.20776682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3475606E-02 (-0.1066365E-03) number of electron 50.0000031 magnetization augmentation part 2.0475108 magnetization Broyden mixing: rms(total) = 0.51090E-02 rms(broyden)= 0.51074E-02 rms(prec ) = 0.86299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7041 4.4011 2.4712 2.3883 1.1505 1.1505 1.0442 0.8716 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.24025383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58893154 PAW double counting = 5703.98445842 -5642.54445488 entropy T*S EENTRO = 0.02571928 eigenvalues EBANDS = -561.45883861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20249367 eV energy without entropy = -90.22821295 energy(sigma->0) = -90.21106676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2441294E-02 (-0.3144845E-04) number of electron 50.0000031 magnetization augmentation part 2.0472720 magnetization Broyden mixing: rms(total) = 0.33107E-02 rms(broyden)= 0.33099E-02 rms(prec ) = 0.55424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8105 5.3938 2.7181 2.0810 1.7200 1.0430 1.0430 1.1362 1.1362 0.9759 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.50843925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58820218 PAW double counting = 5702.85964447 -5641.42176437 entropy T*S EENTRO = 0.02543811 eigenvalues EBANDS = -561.18996052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20493496 eV energy without entropy = -90.23037307 energy(sigma->0) = -90.21341433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1573869E-02 (-0.4076237E-04) number of electron 50.0000031 magnetization augmentation part 2.0486017 magnetization Broyden mixing: rms(total) = 0.27632E-02 rms(broyden)= 0.27607E-02 rms(prec ) = 0.40958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 6.1121 2.9209 2.4841 1.7760 1.0344 1.0344 1.1384 1.1384 1.0463 0.9137 1.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.40263951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57231460 PAW double counting = 5698.49462752 -5637.05427545 entropy T*S EENTRO = 0.02524721 eigenvalues EBANDS = -561.28372761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20650883 eV energy without entropy = -90.23175604 energy(sigma->0) = -90.21492457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7269429E-03 (-0.9329826E-05) number of electron 50.0000031 magnetization augmentation part 2.0481748 magnetization Broyden mixing: rms(total) = 0.15675E-02 rms(broyden)= 0.15665E-02 rms(prec ) = 0.22682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 6.3199 3.0038 2.3146 2.0100 1.0807 1.0807 1.1984 1.1984 1.2017 1.2017 0.9110 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.55267189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57826243 PAW double counting = 5702.47165578 -5641.03287500 entropy T*S EENTRO = 0.02485321 eigenvalues EBANDS = -561.13840471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20723577 eV energy without entropy = -90.23208898 energy(sigma->0) = -90.21552018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.4146614E-03 (-0.9567433E-05) number of electron 50.0000031 magnetization augmentation part 2.0481504 magnetization Broyden mixing: rms(total) = 0.78658E-03 rms(broyden)= 0.78438E-03 rms(prec ) = 0.13371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9672 7.1381 3.9029 2.5680 2.2269 1.4655 1.0703 1.0703 1.0953 1.0953 1.0636 1.0636 0.9070 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.48198271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57414296 PAW double counting = 5702.38926961 -5640.94974909 entropy T*S EENTRO = 0.02441497 eigenvalues EBANDS = -561.20569059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20765043 eV energy without entropy = -90.23206541 energy(sigma->0) = -90.21578876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1034271E-03 (-0.1261490E-05) number of electron 50.0000031 magnetization augmentation part 2.0481238 magnetization Broyden mixing: rms(total) = 0.56212E-03 rms(broyden)= 0.56150E-03 rms(prec ) = 0.10488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9874 7.3536 4.2427 2.5858 2.3493 1.6831 1.2757 1.2757 1.1131 1.1131 1.0995 1.0995 0.9091 0.8615 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.48384302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57424304 PAW double counting = 5702.92580656 -5641.48644865 entropy T*S EENTRO = 0.02425623 eigenvalues EBANDS = -561.20371244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20775386 eV energy without entropy = -90.23201009 energy(sigma->0) = -90.21583927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.7842908E-04 (-0.2144447E-05) number of electron 50.0000031 magnetization augmentation part 2.0481604 magnetization Broyden mixing: rms(total) = 0.66665E-03 rms(broyden)= 0.66555E-03 rms(prec ) = 0.10501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 7.7562 4.7289 2.7840 2.5775 1.9761 1.1034 1.1034 1.2916 1.1562 1.1562 0.9725 0.9725 0.9143 0.9143 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.46943762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57378631 PAW double counting = 5702.60947207 -5641.16999513 entropy T*S EENTRO = 0.02400378 eigenvalues EBANDS = -561.21760612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20783229 eV energy without entropy = -90.23183607 energy(sigma->0) = -90.21583355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2620030E-04 (-0.8155907E-06) number of electron 50.0000031 magnetization augmentation part 2.0481292 magnetization Broyden mixing: rms(total) = 0.74628E-03 rms(broyden)= 0.74540E-03 rms(prec ) = 0.11136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 7.9018 4.9909 2.8904 2.6335 2.0508 1.5229 1.0560 1.0560 1.1300 1.1300 0.8995 0.8995 0.8889 0.8889 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.46841951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57410257 PAW double counting = 5702.64827676 -5641.20892882 entropy T*S EENTRO = 0.02373965 eigenvalues EBANDS = -561.21857357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20785849 eV energy without entropy = -90.23159814 energy(sigma->0) = -90.21577171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1174513E-05 (-0.6046081E-06) number of electron 50.0000031 magnetization augmentation part 2.0481292 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.80679322 -Hartree energ DENC = -2958.46918352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57415359 PAW double counting = 5702.63411042 -5641.19477688 entropy T*S EENTRO = 0.02367512 eigenvalues EBANDS = -561.21778281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20785967 eV energy without entropy = -90.23153478 energy(sigma->0) = -90.21575137 -------------------------------------------------------------------------------------------------------- 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 -79.6151 2 -79.5255 3 -79.7639 4 -79.6975 5 -93.1466 6 -93.0506 7 -93.0867 8 -92.4754 9 -39.6964 10 -39.7080 11 -39.5567 12 -39.5560 13 -39.6804 14 -39.7008 15 -39.3587 16 -39.2831 17 -39.5006 18 -44.3344 E-fermi : -5.6829 XC(G=0): -2.6232 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3542 2.00000 2 -23.9921 2.00000 3 -23.6291 2.00000 4 -23.2795 2.00000 5 -14.0870 2.00000 6 -13.4149 2.00000 7 -12.5616 2.00000 8 -11.4984 2.00000 9 -10.4215 2.00000 10 -10.0536 2.00000 11 -9.4434 2.00000 12 -9.3087 2.00000 13 -8.8322 2.00000 14 -8.6801 2.00000 15 -8.4416 2.00000 16 -8.1633 2.00000 17 -7.8219 2.00000 18 -7.3353 2.00000 19 -7.1743 2.00000 20 -7.0459 2.00000 21 -6.8247 2.00000 22 -6.2632 2.00032 23 -6.1066 2.01069 24 -6.0289 2.03450 25 -5.8334 1.95400 26 0.0119 0.00000 27 0.1978 0.00000 28 0.4276 0.00000 29 0.6308 0.00000 30 0.8819 0.00000 31 1.2603 0.00000 32 1.3648 0.00000 33 1.4456 0.00000 34 1.5957 0.00000 35 1.7516 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3548 2.00000 2 -23.9926 2.00000 3 -23.6295 2.00000 4 -23.2800 2.00000 5 -14.0872 2.00000 6 -13.4152 2.00000 7 -12.5620 2.00000 8 -11.4990 2.00000 9 -10.4202 2.00000 10 -10.0546 2.00000 11 -9.4447 2.00000 12 -9.3098 2.00000 13 -8.8316 2.00000 14 -8.6799 2.00000 15 -8.4419 2.00000 16 -8.1639 2.00000 17 -7.8227 2.00000 18 -7.3361 2.00000 19 -7.1755 2.00000 20 -7.0486 2.00000 21 -6.8259 2.00000 22 -6.2640 2.00031 23 -6.1017 2.01166 24 -6.0312 2.03353 25 -5.8377 1.96633 26 0.1188 0.00000 27 0.2861 0.00000 28 0.4211 0.00000 29 0.6458 0.00000 30 0.7712 0.00000 31 0.9957 0.00000 32 1.3352 0.00000 33 1.4126 0.00000 34 1.6455 0.00000 35 1.8655 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.425E+02 0.198E+03 0.637E+02 0.460E+02 -.219E+03 -.724E+02 -.347E+01 0.209E+02 0.878E+01 -.410E-02 -.904E-03 0.161E-02 -.499E+02 -.396E+02 0.139E+03 0.391E+02 0.363E+02 -.150E+03 0.109E+02 0.326E+01 0.109E+02 -.486E-02 0.800E-02 0.142E-02 0.322E+02 0.606E+02 -.152E+03 -.196E+02 -.631E+02 0.162E+03 -.128E+02 0.252E+01 -.963E+01 -.454E-02 0.915E-02 0.341E-02 0.637E+02 -.131E+03 0.279E+02 -.547E+02 0.109E+03 -.552E+02 -.915E+01 0.213E+02 0.275E+02 -.409E-02 0.302E-03 0.929E-05 0.118E+03 0.139E+03 -.107E+02 -.120E+03 -.141E+03 0.106E+02 0.228E+01 0.226E+01 0.819E-01 -.173E-02 0.131E-02 0.120E-02 -.169E+03 0.605E+02 0.323E+02 0.172E+03 -.613E+02 -.324E+02 -.355E+01 0.822E+00 0.134E-01 -.119E-02 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3.30180 2.39263 5.68698 0.085467 -0.100905 -0.036288 5.90894 3.31115 4.34761 0.063329 0.003039 -0.045664 2.72766 5.19321 7.07672 0.145990 0.141657 -0.313473 5.26923 6.41094 3.90329 0.062152 0.037072 -0.166513 3.28446 1.21026 6.58759 -0.047599 -0.047243 -0.002118 2.13070 2.40289 4.76333 0.007794 0.031274 0.048285 6.59705 2.63439 3.21075 -0.046986 0.083960 0.022982 6.85691 3.49185 5.49889 -0.149367 0.041394 -0.100253 1.24775 5.15054 7.19822 -0.078819 -0.089872 0.081988 3.39057 5.60084 8.33586 0.002135 -0.008023 0.171349 3.89300 6.93868 3.76778 0.018795 0.000711 -0.228617 6.02770 6.91968 2.72278 0.198591 -0.031372 0.040905 5.87905 6.89730 5.17703 0.074152 0.044046 -0.063970 3.11896 7.16173 5.91118 -0.098424 0.918796 0.181482 ----------------------------------------------------------------------------------- total drift: 0.011054 -0.006487 -0.019670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2078596655 eV energy without entropy= -90.2315347825 energy(sigma->0) = -90.21575137 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.965 0.006 4.209 2 1.231 2.975 0.005 4.211 3 1.233 2.983 0.005 4.220 4 1.244 2.966 0.010 4.220 5 0.672 0.958 0.307 1.937 6 0.669 0.951 0.304 1.924 7 0.674 0.963 0.301 1.937 8 0.686 0.973 0.203 1.863 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 0.152 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.154 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 9.18 15.75 1.14 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.576 User time (sec): 156.788 System time (sec): 0.788 Elapsed time (sec): 157.930 Maximum memory used (kb): 895072. Average memory used (kb): N/A Minor page faults: 154447 Major page faults: 0 Voluntary context switches: 3336