vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:40:27 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 0.467 0.235 0.484- 5 1.64 6 1.65 2 0.526 0.479 0.387- 6 1.64 8 1.65 3 0.326 0.367 0.674- 7 1.64 5 1.64 4 0.318 0.615 0.587- 18 0.97 7 1.65 5 0.330 0.237 0.573- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.588 0.335 0.434- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.271 0.516 0.711- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.533 0.644 0.384- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.329 0.114 0.658- 5 1.49 10 0.213 0.239 0.480- 5 1.49 11 0.655 0.271 0.318- 6 1.49 12 0.683 0.354 0.548- 6 1.49 13 0.122 0.514 0.723- 7 1.49 14 0.335 0.558 0.838- 7 1.49 15 0.398 0.701 0.362- 8 1.48 16 0.620 0.687 0.269- 8 1.50 17 0.594 0.696 0.511- 8 1.50 18 0.302 0.710 0.590- 4 0.97 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) 0.467285540 0.235041850 0.483710240 0.526200360 0.479287060 0.386779700 0.325830660 0.366834850 0.673575030 0.317955830 0.614690490 0.586523780 0.329650230 0.236626940 0.573374780 0.587975510 0.335338180 0.434074920 0.270855120 0.516434940 0.710941120 0.533261190 0.644153170 0.384159790 0.328781250 0.114165570 0.658055240 0.213262530 0.238958550 0.480318770 0.655126650 0.270888550 0.318294660 0.682587220 0.354224400 0.547760970 0.122307550 0.514066960 0.722587230 0.335486930 0.558117890 0.838153800 0.398044740 0.701420360 0.362239160 0.619644640 0.686656670 0.269280310 0.593651920 0.695570590 0.511477520 0.302178250 0.710040950 0.589750980 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) 0.46728554 0.23504185 0.48371024 0.52620036 0.47928706 0.38677970 0.32583066 0.36683485 0.67357503 0.31795583 0.61469049 0.58652378 0.32965023 0.23662694 0.57337478 0.58797551 0.33533818 0.43407492 0.27085512 0.51643494 0.71094112 0.53326119 0.64415317 0.38415979 0.32878125 0.11416557 0.65805524 0.21326253 0.23895855 0.48031877 0.65512665 0.27088855 0.31829466 0.68258722 0.35422440 0.54776097 0.12230755 0.51406696 0.72258723 0.33548693 0.55811789 0.83815380 0.39804474 0.70142036 0.36223916 0.61964464 0.68665667 0.26928031 0.59365192 0.69557059 0.51147752 0.30217825 0.71004095 0.58975098 position of ions in cartesian coordinates (Angst): 4.67285540 2.35041850 4.83710240 5.26200360 4.79287060 3.86779700 3.25830660 3.66834850 6.73575030 3.17955830 6.14690490 5.86523780 3.29650230 2.36626940 5.73374780 5.87975510 3.35338180 4.34074920 2.70855120 5.16434940 7.10941120 5.33261190 6.44153170 3.84159790 3.28781250 1.14165570 6.58055240 2.13262530 2.38958550 4.80318770 6.55126650 2.70888550 3.18294660 6.82587220 3.54224400 5.47760970 1.22307550 5.14066960 7.22587230 3.35486930 5.58117890 8.38153800 3.98044740 7.01420360 3.62239160 6.19644640 6.86656670 2.69280310 5.93651920 6.95570590 5.11477520 3.02178250 7.10040950 5.89750980 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4067 (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) : 0.3671513E+03 (-0.1432039E+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 = 969.21229981 -Hartree energ DENC = -2763.09959516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98012835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00555393 eigenvalues EBANDS = -271.66078153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.15131552 eV energy without entropy = 367.15686945 energy(sigma->0) = 367.15316683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3639100E+03 (-0.3506149E+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 = 969.21229981 -Hartree energ DENC = -2763.09959516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98012835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145006 eigenvalues EBANDS = -635.57782952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24127153 eV energy without entropy = 3.23982147 energy(sigma->0) = 3.24078818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9880740E+02 (-0.9848902E+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 = 969.21229981 -Hartree energ DENC = -2763.09959516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98012835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02350451 eigenvalues EBANDS = -734.40728448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56612899 eV energy without entropy = -95.58963350 energy(sigma->0) = -95.57396382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4575484E+01 (-0.4565884E+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 = 969.21229981 -Hartree energ DENC = -2763.09959516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98012835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03018010 eigenvalues EBANDS = -738.98944365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14161257 eV energy without entropy = -100.17179267 energy(sigma->0) = -100.15167260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8934927E-01 (-0.8931252E-01) number of electron 49.9999853 magnetization augmentation part 2.6731279 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22201E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2763.09959516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98012835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02968261 eigenvalues EBANDS = -739.07829543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23096183 eV energy without entropy = -100.26064444 energy(sigma->0) = -100.24085604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8582439E+01 (-0.3066774E+01) number of electron 49.9999880 magnetization augmentation part 2.1142316 magnetization Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01 rms(prec ) = 0.12985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 1.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2866.19967014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67617514 PAW double counting = 3103.39725943 -3041.81132415 entropy T*S EENTRO = 0.02634517 eigenvalues EBANDS = -632.58475929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64852285 eV energy without entropy = -91.67486802 energy(sigma->0) = -91.65730457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8427497E+00 (-0.1826228E+00) number of electron 49.9999883 magnetization augmentation part 2.0265799 magnetization Broyden mixing: rms(total) = 0.48219E+00 rms(broyden)= 0.48213E+00 rms(prec ) = 0.59188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.1413 1.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2893.21398088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78653973 PAW double counting = 4725.66194542 -4664.19638640 entropy T*S EENTRO = 0.02599389 eigenvalues EBANDS = -606.71733593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80577316 eV energy without entropy = -90.83176705 energy(sigma->0) = -90.81443779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4025657E+00 (-0.5646228E-01) number of electron 49.9999882 magnetization augmentation part 2.0492516 magnetization Broyden mixing: rms(total) = 0.16569E+00 rms(broyden)= 0.16567E+00 rms(prec ) = 0.23162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1908 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2908.72861746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03526145 PAW double counting = 5442.22482416 -5380.76416314 entropy T*S EENTRO = 0.02559421 eigenvalues EBANDS = -592.04355764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40320742 eV energy without entropy = -90.42880163 energy(sigma->0) = -90.41173882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9525104E-01 (-0.1356443E-01) number of electron 49.9999882 magnetization augmentation part 2.0530974 magnetization Broyden mixing: rms(total) = 0.44189E-01 rms(broyden)= 0.44165E-01 rms(prec ) = 0.91800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 2.3278 1.1332 1.1332 1.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2924.90478317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04940660 PAW double counting = 5739.48173663 -5678.07427476 entropy T*S EENTRO = 0.02471748 eigenvalues EBANDS = -576.73221016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30795638 eV energy without entropy = -90.33267386 energy(sigma->0) = -90.31619554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8030796E-02 (-0.4346848E-02) number of electron 49.9999882 magnetization augmentation part 2.0432425 magnetization Broyden mixing: rms(total) = 0.33154E-01 rms(broyden)= 0.33139E-01 rms(prec ) = 0.61066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 2.1586 2.1586 0.8973 1.1165 1.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2932.91693776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38271065 PAW double counting = 5770.25733986 -5708.86372781 entropy T*S EENTRO = 0.02470376 eigenvalues EBANDS = -569.03146529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29992558 eV energy without entropy = -90.32462934 energy(sigma->0) = -90.30816017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3369571E-02 (-0.7010107E-03) number of electron 49.9999882 magnetization augmentation part 2.0463039 magnetization Broyden mixing: rms(total) = 0.11417E-01 rms(broyden)= 0.11411E-01 rms(prec ) = 0.34850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 2.6664 2.2970 0.9880 0.9880 1.1170 1.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2935.13542012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37491638 PAW double counting = 5723.68469001 -5662.25729450 entropy T*S EENTRO = 0.02553968 eigenvalues EBANDS = -566.84317762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30329515 eV energy without entropy = -90.32883483 energy(sigma->0) = -90.31180838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2254340E-02 (-0.3745801E-03) number of electron 49.9999882 magnetization augmentation part 2.0470493 magnetization Broyden mixing: rms(total) = 0.11190E-01 rms(broyden)= 0.11188E-01 rms(prec ) = 0.23874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6038 2.9347 2.6870 1.2273 1.2273 0.9718 1.0891 1.0891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2938.18005324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46332906 PAW double counting = 5721.83364564 -5660.39649489 entropy T*S EENTRO = 0.02534798 eigenvalues EBANDS = -563.89877505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30554949 eV energy without entropy = -90.33089748 energy(sigma->0) = -90.31399882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.5009262E-02 (-0.2349349E-03) number of electron 49.9999882 magnetization augmentation part 2.0467891 magnetization Broyden mixing: rms(total) = 0.82699E-02 rms(broyden)= 0.82651E-02 rms(prec ) = 0.14165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 3.6627 2.5154 2.1668 0.9082 1.0833 1.0833 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2939.94401332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46691117 PAW double counting = 5704.91946138 -5643.47350105 entropy T*S EENTRO = 0.02488630 eigenvalues EBANDS = -562.15175424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31055876 eV energy without entropy = -90.33544506 energy(sigma->0) = -90.31885419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2850269E-02 (-0.6817900E-04) number of electron 49.9999882 magnetization augmentation part 2.0457983 magnetization Broyden mixing: rms(total) = 0.51849E-02 rms(broyden)= 0.51839E-02 rms(prec ) = 0.87310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 4.6828 2.6243 2.3177 1.1883 1.1883 0.9234 1.0743 1.0470 1.0470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2940.95899223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49819122 PAW double counting = 5716.42120273 -5654.97658323 entropy T*S EENTRO = 0.02503074 eigenvalues EBANDS = -561.16970925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31340902 eV energy without entropy = -90.33843977 energy(sigma->0) = -90.32175261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2790116E-02 (-0.8485820E-04) number of electron 49.9999882 magnetization augmentation part 2.0459185 magnetization Broyden mixing: rms(total) = 0.34237E-02 rms(broyden)= 0.34191E-02 rms(prec ) = 0.54436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8110 5.3954 2.5981 2.3300 1.4413 0.9762 0.9762 1.1497 1.1497 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.26796621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49458364 PAW double counting = 5712.38323649 -5650.93844921 entropy T*S EENTRO = 0.02520573 eigenvalues EBANDS = -560.86026060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31619914 eV energy without entropy = -90.34140487 energy(sigma->0) = -90.32460105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1217558E-02 (-0.1513703E-04) number of electron 49.9999882 magnetization augmentation part 2.0462023 magnetization Broyden mixing: rms(total) = 0.14547E-02 rms(broyden)= 0.14543E-02 rms(prec ) = 0.27583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9342 6.1065 3.1790 2.5192 1.9677 1.0568 1.0568 1.1801 1.1801 0.9265 1.0862 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.23061435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48760247 PAW double counting = 5713.25898172 -5651.81377195 entropy T*S EENTRO = 0.02514595 eigenvalues EBANDS = -560.89221155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31741670 eV energy without entropy = -90.34256265 energy(sigma->0) = -90.32579868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9218617E-03 (-0.1568442E-04) number of electron 49.9999882 magnetization augmentation part 2.0461911 magnetization Broyden mixing: rms(total) = 0.10710E-02 rms(broyden)= 0.10698E-02 rms(prec ) = 0.15837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 6.4107 3.1365 2.4080 2.2184 1.0397 1.0397 1.2358 0.9289 1.0374 1.0374 1.1196 1.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.26350213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48417846 PAW double counting = 5714.06649955 -5652.62146197 entropy T*S EENTRO = 0.02515153 eigenvalues EBANDS = -560.85665501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31833856 eV energy without entropy = -90.34349009 energy(sigma->0) = -90.32672240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2350120E-03 (-0.1635216E-05) number of electron 49.9999882 magnetization augmentation part 2.0461413 magnetization Broyden mixing: rms(total) = 0.53285E-03 rms(broyden)= 0.53276E-03 rms(prec ) = 0.85573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0141 7.2556 3.8193 2.4848 2.4848 1.5813 1.0622 1.0622 1.1799 1.1799 1.1887 0.9473 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.24346442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48305192 PAW double counting = 5713.65897087 -5652.21390316 entropy T*S EENTRO = 0.02513772 eigenvalues EBANDS = -560.87581751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31857357 eV energy without entropy = -90.34371129 energy(sigma->0) = -90.32695281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.1501576E-03 (-0.3533092E-05) number of electron 49.9999882 magnetization augmentation part 2.0461352 magnetization Broyden mixing: rms(total) = 0.72540E-03 rms(broyden)= 0.72478E-03 rms(prec ) = 0.96173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8772 7.2390 3.8391 2.4612 2.4612 1.5361 1.0596 1.0596 1.1759 1.1759 1.1814 0.9443 0.9532 0.9532 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.23816930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48268828 PAW double counting = 5713.57351708 -5652.12835110 entropy T*S EENTRO = 0.02514711 eigenvalues EBANDS = -560.88100680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31872373 eV energy without entropy = -90.34387085 energy(sigma->0) = -90.32710610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1424483E-05 (-0.2350570E-06) number of electron 49.9999882 magnetization augmentation part 2.0461352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 969.21229981 -Hartree energ DENC = -2941.24058929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48285638 PAW double counting = 5713.62770331 -5652.18258215 entropy T*S EENTRO = 0.02515086 eigenvalues EBANDS = -560.87871528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31872516 eV energy without entropy = -90.34387601 energy(sigma->0) = -90.32710877 -------------------------------------------------------------------------------------------------------- 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 -79.6449 2 -79.5475 3 -79.7016 4 -79.6879 5 -93.1486 6 -93.0379 7 -93.0058 8 -92.5696 9 -39.7150 10 -39.6793 11 -39.6041 12 -39.5856 13 -39.5181 14 -39.5310 15 -39.5286 16 -39.3631 17 -39.5072 18 -44.1217 E-fermi : -5.6992 XC(G=0): -2.6256 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2890 2.00000 2 -23.9817 2.00000 3 -23.6205 2.00000 4 -23.2993 2.00000 5 -14.0535 2.00000 6 -13.3824 2.00000 7 -12.5279 2.00000 8 -11.4832 2.00000 9 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2.00098 24 -5.9841 2.06170 25 -5.8484 1.94976 26 0.1220 0.00000 27 0.2523 0.00000 28 0.4460 0.00000 29 0.6518 0.00000 30 0.7880 0.00000 31 0.9941 0.00000 32 1.3570 0.00000 33 1.4080 0.00000 34 1.6465 0.00000 35 1.8187 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2895 2.00000 2 -23.9821 2.00000 3 -23.6210 2.00000 4 -23.2999 2.00000 5 -14.0529 2.00000 6 -13.3826 2.00000 7 -12.5307 2.00000 8 -11.4841 2.00000 9 -10.4261 2.00000 10 -9.9872 2.00000 11 -9.4135 2.00000 12 -9.3121 2.00000 13 -8.8717 2.00000 14 -8.6961 2.00000 15 -8.3783 2.00000 16 -8.1666 2.00000 17 -7.8265 2.00000 18 -7.2993 2.00000 19 -7.2230 2.00000 20 -7.0545 2.00000 21 -6.7980 2.00000 22 -6.2709 2.00040 23 -6.2403 2.00088 24 -5.9877 2.06027 25 -5.8401 1.92277 26 0.0001 0.00000 27 0.2437 0.00000 28 0.4151 0.00000 29 0.6333 0.00000 30 0.9807 0.00000 31 1.0331 0.00000 32 1.1829 0.00000 33 1.5720 0.00000 34 1.6322 0.00000 35 1.6965 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2896 2.00000 2 -23.9821 2.00000 3 -23.6210 2.00000 4 -23.2998 2.00000 5 -14.0537 2.00000 6 -13.3826 2.00000 7 -12.5284 2.00000 8 -11.4839 2.00000 9 -10.4304 2.00000 10 -9.9876 2.00000 11 -9.4145 2.00000 12 -9.3044 2.00000 13 -8.8726 2.00000 14 -8.6966 2.00000 15 -8.3769 2.00000 16 -8.1654 2.00000 17 -7.8269 2.00000 18 -7.3030 2.00000 19 -7.2253 2.00000 20 -7.0548 2.00000 21 -6.7987 2.00000 22 -6.2734 2.00038 23 -6.2360 2.00098 24 -5.9884 2.05997 25 -5.8442 1.93649 26 0.0859 0.00000 27 0.2316 0.00000 28 0.4653 0.00000 29 0.6313 0.00000 30 0.7588 0.00000 31 1.1811 0.00000 32 1.3406 0.00000 33 1.5018 0.00000 34 1.5899 0.00000 35 1.6788 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2895 2.00000 2 -23.9823 2.00000 3 -23.6209 2.00000 4 -23.2997 2.00000 5 -14.0529 2.00000 6 -13.3826 2.00000 7 -12.5307 2.00000 8 -11.4841 2.00000 9 -10.4247 2.00000 10 -9.9877 2.00000 11 -9.4151 2.00000 12 -9.3119 2.00000 13 -8.8707 2.00000 14 -8.6956 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-.135E+02 0.366E+02 0.259E+02 0.826E-02 -.441E-02 0.323E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67286 2.35042 4.83710 -0.017940 0.026771 0.008280 5.26200 4.79287 3.86780 0.049411 -0.024745 -0.036297 3.25831 3.66835 6.73575 0.000783 -0.135044 -0.064508 3.17956 6.14690 5.86524 -0.000639 -0.109691 0.008754 3.29650 2.36627 5.73375 0.001317 0.047837 0.043506 5.87976 3.35338 4.34075 -0.007961 0.035540 -0.010798 2.70855 5.16435 7.10941 -0.035134 -0.004624 0.075836 5.33261 6.44153 3.84160 0.146605 0.057297 -0.016602 3.28781 1.14166 6.58055 0.013310 0.011515 -0.021976 2.13263 2.38959 4.80319 -0.024066 0.021836 0.027295 6.55127 2.70889 3.18295 -0.022974 -0.036594 -0.012140 6.82587 3.54224 5.47761 0.020884 0.061127 -0.000601 1.22308 5.14067 7.22587 -0.011081 0.000172 0.020911 3.35487 5.58118 8.38154 -0.023386 -0.011634 0.054659 3.98045 7.01420 3.62239 0.009763 0.027041 -0.082155 6.19645 6.86657 2.69280 0.023949 -0.053129 0.061134 5.93652 6.95571 5.11478 -0.053005 -0.004180 -0.114521 3.02178 7.10041 5.89751 -0.069835 0.090505 0.059223 ----------------------------------------------------------------------------------- total drift: 0.019017 -0.025121 0.016314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3187251556 eV energy without entropy= -90.3438760127 energy(sigma->0) = -90.32710877 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.977 0.005 4.214 3 1.233 2.980 0.005 4.218 4 1.243 2.956 0.010 4.210 5 0.671 0.955 0.306 1.932 6 0.671 0.958 0.308 1.937 7 0.673 0.963 0.303 1.940 8 0.686 0.970 0.203 1.859 9 0.152 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 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 149.160 User time (sec): 147.976 System time (sec): 1.183 Elapsed time (sec): 149.362 Maximum memory used (kb): 888388. Average memory used (kb): N/A Minor page faults: 150480 Major page faults: 0 Voluntary context switches: 2482