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 00:37:40 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 0.673- 7 1.64 5 1.64 4 0.318 0.614 0.586- 18 0.97 7 1.65 5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.588 0.335 0.434- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.271 0.517 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 0.123 0.514 0.722- 7 1.49 14 0.336 0.558 0.838- 7 1.49 15 0.398 0.701 0.363- 8 1.48 16 0.619 0.687 0.270- 8 1.50 17 0.594 0.695 0.512- 8 1.50 18 0.303 0.711 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) 0.467329920 0.234790080 0.483539630 0.526250930 0.479175180 0.386908640 0.325821600 0.367072170 0.673259020 0.317808660 0.614394010 0.586476250 0.329699480 0.236709520 0.573304780 0.588005010 0.335268000 0.433973510 0.270975400 0.516774330 0.710668940 0.533070500 0.644195480 0.384406480 0.328700160 0.114396930 0.658185720 0.213319560 0.238980920 0.480215460 0.655404540 0.270718720 0.318109980 0.682602010 0.354119780 0.547937240 0.122533040 0.514032480 0.722470350 0.335574390 0.558264710 0.837928470 0.397671340 0.700909580 0.362725190 0.619068410 0.686767620 0.269602080 0.593714450 0.695342520 0.511580430 0.302536710 0.710605920 0.589765860 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) 0.46732992 0.23479008 0.48353963 0.52625093 0.47917518 0.38690864 0.32582160 0.36707217 0.67325902 0.31780866 0.61439401 0.58647625 0.32969948 0.23670952 0.57330478 0.58800501 0.33526800 0.43397351 0.27097540 0.51677433 0.71066894 0.53307050 0.64419548 0.38440648 0.32870016 0.11439693 0.65818572 0.21331956 0.23898092 0.48021546 0.65540454 0.27071872 0.31810998 0.68260201 0.35411978 0.54793724 0.12253304 0.51403248 0.72247035 0.33557439 0.55826471 0.83792847 0.39767134 0.70090958 0.36272519 0.61906841 0.68676762 0.26960208 0.59371445 0.69534252 0.51158043 0.30253671 0.71060592 0.58976586 position of ions in cartesian coordinates (Angst): 4.67329920 2.34790080 4.83539630 5.26250930 4.79175180 3.86908640 3.25821600 3.67072170 6.73259020 3.17808660 6.14394010 5.86476250 3.29699480 2.36709520 5.73304780 5.88005010 3.35268000 4.33973510 2.70975400 5.16774330 7.10668940 5.33070500 6.44195480 3.84406480 3.28700160 1.14396930 6.58185720 2.13319560 2.38980920 4.80215460 6.55404540 2.70718720 3.18109980 6.82602010 3.54119780 5.47937240 1.22533040 5.14032480 7.22470350 3.35574390 5.58264710 8.37928470 3.97671340 7.00909580 3.62725190 6.19068410 6.86767620 2.69602080 5.93714450 6.95342520 5.11580430 3.02536710 7.10605920 5.89765860 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1341 Maximum index for augmentation-charges 4066 (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) : 0.3671070E+03 (-0.1431938E+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 = 970.17771050 -Hartree energ DENC = -2764.22989055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97716583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00552881 eigenvalues EBANDS = -271.53728880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.10698616 eV energy without entropy = 367.11251497 energy(sigma->0) = 367.10882910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3643132E+03 (-0.3517988E+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 = 970.17771050 -Hartree energ DENC = -2764.22989055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97716583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -635.85747364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.79377962 eV energy without entropy = 2.79233013 energy(sigma->0) = 2.79329645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9839873E+02 (-0.9808020E+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 = 970.17771050 -Hartree energ DENC = -2764.22989055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97716583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02322309 eigenvalues EBANDS = -734.27797995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60495309 eV energy without entropy = -95.62817618 energy(sigma->0) = -95.61269412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4528382E+01 (-0.4518709E+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 = 970.17771050 -Hartree energ DENC = -2764.22989055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97716583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02937188 eigenvalues EBANDS = -738.81251084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13333519 eV energy without entropy = -100.16270707 energy(sigma->0) = -100.14312582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8820473E-01 (-0.8816984E-01) number of electron 49.9999859 magnetization augmentation part 2.6714136 magnetization Broyden mixing: rms(total) = 0.22216E+01 rms(broyden)= 0.22205E+01 rms(prec ) = 0.27320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2764.22989055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97716583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02888699 eigenvalues EBANDS = -738.90023067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22153992 eV energy without entropy = -100.25042690 energy(sigma->0) = -100.23116891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8575004E+01 (-0.3065314E+01) number of electron 49.9999885 magnetization augmentation part 2.1127248 magnetization Broyden mixing: rms(total) = 0.11620E+01 rms(broyden)= 0.11616E+01 rms(prec ) = 0.12986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 1.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2867.29894315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66787970 PAW double counting = 3105.01322877 -3043.42652962 entropy T*S EENTRO = 0.02631715 eigenvalues EBANDS = -632.44135072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64653617 eV energy without entropy = -91.67285332 energy(sigma->0) = -91.65530855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8440533E+00 (-0.1825820E+00) number of electron 49.9999888 magnetization augmentation part 2.0252899 magnetization Broyden mixing: rms(total) = 0.48248E+00 rms(broyden)= 0.48241E+00 rms(prec ) = 0.59217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 1.1405 1.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2894.29468566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.77615031 PAW double counting = 4729.10538040 -4667.63872750 entropy T*S EENTRO = 0.02597521 eigenvalues EBANDS = -606.58943733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80248288 eV energy without entropy = -90.82845809 energy(sigma->0) = -90.81114128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4033437E+00 (-0.5686265E-01) number of electron 49.9999887 magnetization augmentation part 2.0480336 magnetization Broyden mixing: rms(total) = 0.16503E+00 rms(broyden)= 0.16501E+00 rms(prec ) = 0.23094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.1918 1.1032 1.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2909.82736305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02662968 PAW double counting = 5449.56392572 -5388.10187579 entropy T*S EENTRO = 0.02550424 eigenvalues EBANDS = -591.89882169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39913919 eV energy without entropy = -90.42464343 energy(sigma->0) = -90.40764060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9486437E-01 (-0.1356689E-01) number of electron 49.9999887 magnetization augmentation part 2.0517822 magnetization Broyden mixing: rms(total) = 0.44001E-01 rms(broyden)= 0.43977E-01 rms(prec ) = 0.91581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.3361 1.1246 1.1246 1.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2926.01747902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04050908 PAW double counting = 5746.57866111 -5685.16951530 entropy T*S EENTRO = 0.02466639 eigenvalues EBANDS = -576.57397877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30427481 eV energy without entropy = -90.32894121 energy(sigma->0) = -90.31249695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7965105E-02 (-0.4481210E-02) number of electron 49.9999887 magnetization augmentation part 2.0416509 magnetization Broyden mixing: rms(total) = 0.33285E-01 rms(broyden)= 0.33269E-01 rms(prec ) = 0.60541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 2.1936 2.1936 0.9000 1.1200 1.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2934.26268394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38238869 PAW double counting = 5778.36779821 -5716.97260021 entropy T*S EENTRO = 0.02462583 eigenvalues EBANDS = -568.64869999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29630971 eV energy without entropy = -90.32093554 energy(sigma->0) = -90.30451832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3515983E-02 (-0.7274887E-03) number of electron 49.9999887 magnetization augmentation part 2.0450530 magnetization Broyden mixing: rms(total) = 0.11315E-01 rms(broyden)= 0.11309E-01 rms(prec ) = 0.34094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.6780 2.2840 0.9998 0.9998 1.1242 1.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2936.34193732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36561380 PAW double counting = 5729.18847294 -5667.75831339 entropy T*S EENTRO = 0.02539353 eigenvalues EBANDS = -566.59191696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29982569 eV energy without entropy = -90.32521922 energy(sigma->0) = -90.30829020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2264987E-02 (-0.3693366E-03) number of electron 49.9999887 magnetization augmentation part 2.0458899 magnetization Broyden mixing: rms(total) = 0.11171E-01 rms(broyden)= 0.11169E-01 rms(prec ) = 0.23640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 2.8973 2.6994 1.2267 1.2267 0.9684 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2939.27805902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45188445 PAW double counting = 5728.75693594 -5667.31768819 entropy T*S EENTRO = 0.02519708 eigenvalues EBANDS = -563.75322264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30209068 eV energy without entropy = -90.32728776 energy(sigma->0) = -90.31048971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.4954778E-02 (-0.2133297E-03) number of electron 49.9999887 magnetization augmentation part 2.0454805 magnetization Broyden mixing: rms(total) = 0.80638E-02 rms(broyden)= 0.80599E-02 rms(prec ) = 0.14010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6826 3.6747 2.4955 2.1882 0.9132 1.0859 1.0859 1.0087 1.0087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2940.96455492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45402896 PAW double counting = 5712.27709700 -5650.82954216 entropy T*S EENTRO = 0.02475685 eigenvalues EBANDS = -562.08169288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30704546 eV energy without entropy = -90.33180230 energy(sigma->0) = -90.31529774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2804677E-02 (-0.6772914E-04) number of electron 49.9999887 magnetization augmentation part 2.0445106 magnetization Broyden mixing: rms(total) = 0.50561E-02 rms(broyden)= 0.50550E-02 rms(prec ) = 0.85987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7922 4.7129 2.6206 2.3300 1.1879 1.1879 0.9196 1.0784 1.0461 1.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.01953344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48651515 PAW double counting = 5723.96881104 -5662.52236780 entropy T*S EENTRO = 0.02487950 eigenvalues EBANDS = -561.06101628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30985014 eV energy without entropy = -90.33472963 energy(sigma->0) = -90.31814330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2808149E-02 (-0.7834147E-04) number of electron 49.9999887 magnetization augmentation part 2.0446053 magnetization Broyden mixing: rms(total) = 0.32561E-02 rms(broyden)= 0.32522E-02 rms(prec ) = 0.52479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8261 5.4526 2.6156 2.3115 1.5296 0.9723 0.9723 1.1557 1.1557 1.0478 1.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.33576937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48315546 PAW double counting = 5719.84371318 -5658.39733699 entropy T*S EENTRO = 0.02503904 eigenvalues EBANDS = -560.74432130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31265828 eV energy without entropy = -90.33769732 energy(sigma->0) = -90.32100463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1265780E-02 (-0.1534632E-04) number of electron 49.9999887 magnetization augmentation part 2.0449942 magnetization Broyden mixing: rms(total) = 0.13547E-02 rms(broyden)= 0.13542E-02 rms(prec ) = 0.26241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 6.1436 3.1932 2.5434 1.9854 1.0552 1.0552 1.1748 1.1748 1.1323 0.9263 0.9929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.28069817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47497326 PAW double counting = 5720.55866177 -5659.11151153 entropy T*S EENTRO = 0.02498924 eigenvalues EBANDS = -560.79320032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31392406 eV energy without entropy = -90.33891330 energy(sigma->0) = -90.32225381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.8705637E-03 (-0.1429711E-04) number of electron 49.9999887 magnetization augmentation part 2.0449668 magnetization Broyden mixing: rms(total) = 0.10769E-02 rms(broyden)= 0.10759E-02 rms(prec ) = 0.15691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 6.4024 3.1524 2.3807 2.2266 1.0427 1.0427 1.2684 1.1266 1.1266 0.9241 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.32377573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47250986 PAW double counting = 5721.67417651 -5660.22736050 entropy T*S EENTRO = 0.02499154 eigenvalues EBANDS = -560.74819802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31479463 eV energy without entropy = -90.33978617 energy(sigma->0) = -90.32312514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2172617E-03 (-0.1545432E-05) number of electron 49.9999887 magnetization augmentation part 2.0448875 magnetization Broyden mixing: rms(total) = 0.45405E-03 rms(broyden)= 0.45394E-03 rms(prec ) = 0.77641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0149 7.2401 3.8320 2.4800 2.4800 1.6208 1.0593 1.0593 1.1712 1.1712 1.1919 0.9413 0.9729 0.9729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.30514816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47154901 PAW double counting = 5721.25655651 -5659.80980332 entropy T*S EENTRO = 0.02498319 eigenvalues EBANDS = -560.76601082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31501189 eV energy without entropy = -90.33999508 energy(sigma->0) = -90.32333962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1507420E-03 (-0.3602693E-05) number of electron 49.9999887 magnetization augmentation part 2.0448505 magnetization Broyden mixing: rms(total) = 0.75045E-03 rms(broyden)= 0.74985E-03 rms(prec ) = 0.99203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8787 7.2251 3.8551 2.4520 2.4520 1.5728 1.0560 1.0560 1.1651 1.1651 1.1793 0.9376 0.9571 0.9571 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.30126925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47133458 PAW double counting = 5721.21856513 -5659.77178806 entropy T*S EENTRO = 0.02499127 eigenvalues EBANDS = -560.76985800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31516263 eV energy without entropy = -90.34015390 energy(sigma->0) = -90.32349306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1019314E-05 (-0.1868634E-06) number of electron 49.9999887 magnetization augmentation part 2.0448505 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.17771050 -Hartree energ DENC = -2942.30242565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47142710 PAW double counting = 5721.25972220 -5659.81297154 entropy T*S EENTRO = 0.02499371 eigenvalues EBANDS = -560.76877117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31516365 eV energy without entropy = -90.34015736 energy(sigma->0) = -90.32349489 -------------------------------------------------------------------------------------------------------- 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 -79.6378 2 -79.5461 3 -79.6873 4 -79.7102 5 -93.1418 6 -93.0368 7 -92.9901 8 -92.5744 9 -39.7121 10 -39.6712 11 -39.5931 12 -39.5701 13 -39.5049 14 -39.5247 15 -39.5426 16 -39.3814 17 -39.5207 18 -44.0524 E-fermi : -5.6952 XC(G=0): -2.6256 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2867 2.00000 2 -23.9746 2.00000 3 -23.6108 2.00000 4 -23.2906 2.00000 5 -14.0454 2.00000 6 -13.3788 2.00000 7 -12.5295 2.00000 8 -11.4783 2.00000 9 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2.00078 24 -5.9811 2.06131 25 -5.8447 1.95063 26 0.1064 0.00000 27 0.2495 0.00000 28 0.4483 0.00000 29 0.6541 0.00000 30 0.7915 0.00000 31 0.9963 0.00000 32 1.3591 0.00000 33 1.4043 0.00000 34 1.6441 0.00000 35 1.8167 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2872 2.00000 2 -23.9750 2.00000 3 -23.6112 2.00000 4 -23.2912 2.00000 5 -14.0448 2.00000 6 -13.3789 2.00000 7 -12.5323 2.00000 8 -11.4791 2.00000 9 -10.4258 2.00000 10 -9.9878 2.00000 11 -9.4070 2.00000 12 -9.3077 2.00000 13 -8.8685 2.00000 14 -8.6926 2.00000 15 -8.3774 2.00000 16 -8.1717 2.00000 17 -7.8245 2.00000 18 -7.2954 2.00000 19 -7.2305 2.00000 20 -7.0517 2.00000 21 -6.8010 2.00000 22 -6.2712 2.00036 23 -6.2457 2.00070 24 -5.9848 2.05979 25 -5.8363 1.92340 26 -0.0154 0.00000 27 0.2412 0.00000 28 0.4180 0.00000 29 0.6326 0.00000 30 0.9808 0.00000 31 1.0367 0.00000 32 1.1831 0.00000 33 1.5724 0.00000 34 1.6314 0.00000 35 1.6967 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2873 2.00000 2 -23.9750 2.00000 3 -23.6113 2.00000 4 -23.2911 2.00000 5 -14.0457 2.00000 6 -13.3789 2.00000 7 -12.5299 2.00000 8 -11.4790 2.00000 9 -10.4301 2.00000 10 -9.9881 2.00000 11 -9.4081 2.00000 12 -9.3000 2.00000 13 -8.8695 2.00000 14 -8.6930 2.00000 15 -8.3759 2.00000 16 -8.1705 2.00000 17 -7.8250 2.00000 18 -7.2989 2.00000 19 -7.2327 2.00000 20 -7.0524 2.00000 21 -6.8016 2.00000 22 -6.2740 2.00033 23 -6.2413 2.00078 24 -5.9855 2.05951 25 -5.8404 1.93710 26 0.0718 0.00000 27 0.2286 0.00000 28 0.4711 0.00000 29 0.6327 0.00000 30 0.7576 0.00000 31 1.1815 0.00000 32 1.3410 0.00000 33 1.5016 0.00000 34 1.5894 0.00000 35 1.6775 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2872 2.00000 2 -23.9752 2.00000 3 -23.6112 2.00000 4 -23.2911 2.00000 5 -14.0448 2.00000 6 -13.3789 2.00000 7 -12.5323 2.00000 8 -11.4791 2.00000 9 -10.4245 2.00000 10 -9.9882 2.00000 11 -9.4086 2.00000 12 -9.3075 2.00000 13 -8.8675 2.00000 14 -8.6921 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -91.32021 1158.04009 -96.54426 -56.41345 -84.10159 -658.27223 Hartree 699.63265 1524.19880 718.46661 -40.09332 -52.65698 -471.56152 E(xc) -204.47414 -203.28032 -204.47552 -0.04372 -0.06228 -0.41506 Local -1202.63032 -3217.23445 -1218.36230 92.32188 134.84095 1116.21954 n-local 16.49820 16.18608 16.26691 -0.33186 -0.38926 0.23325 augment 8.14848 5.52770 8.17173 0.27405 0.10410 0.52250 Kinetic 763.86150 705.68735 766.30792 4.45934 1.93704 12.67247 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7508075 -3.3417003 -2.6358513 0.1729250 -0.3280200 -0.6010443 in kB -4.4072815 -5.3539965 -4.2231013 0.2770565 -0.5255461 -0.9629795 external PRESSURE = -4.6614598 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.132E+02 0.362E+02 0.263E+02 0.827E-02 -.495E-02 0.259E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67330 2.34790 4.83540 -0.014566 0.039712 0.009705 5.26251 4.79175 3.86909 0.040752 0.028004 -0.049079 3.25822 3.67072 6.73259 0.009118 -0.137954 -0.061334 3.17809 6.14394 5.86476 -0.012365 0.386774 -0.104700 3.29699 2.36710 5.73305 0.000807 0.056629 0.036212 5.88005 3.35268 4.33974 0.025578 -0.005897 0.009469 2.70975 5.16774 7.10669 -0.075592 -0.145501 0.192861 5.33071 6.44195 3.84406 0.134755 -0.010871 -0.002376 3.28700 1.14397 6.58186 0.014743 0.008690 -0.021758 2.13320 2.38981 4.80215 -0.023186 0.019393 0.027129 6.55405 2.70719 3.18110 -0.041573 -0.017609 0.015694 6.82602 3.54120 5.47937 0.002596 0.055329 -0.026952 1.22533 5.14032 7.22470 -0.028398 0.007202 0.024820 3.35574 5.58265 8.37928 -0.018367 -0.004421 0.058933 3.97671 7.00910 3.62725 0.001395 0.040703 -0.083784 6.19068 6.86768 2.69602 0.045933 -0.039231 0.028515 5.93714 6.95343 5.11580 -0.052812 0.006919 -0.098820 3.02537 7.10606 5.89766 -0.008820 -0.287870 0.045463 ----------------------------------------------------------------------------------- total drift: 0.024886 -0.029030 0.019509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3151636504 eV energy without entropy= -90.3401573561 energy(sigma->0) = -90.32349489 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.969 0.005 4.212 2 1.232 2.977 0.005 4.214 3 1.233 2.980 0.005 4.218 4 1.244 2.954 0.010 4.208 5 0.671 0.955 0.306 1.932 6 0.670 0.957 0.308 1.936 7 0.674 0.966 0.306 1.946 8 0.686 0.971 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 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 149.023 User time (sec): 148.239 System time (sec): 0.784 Elapsed time (sec): 149.273 Maximum memory used (kb): 884084. Average memory used (kb): N/A Minor page faults: 122180 Major page faults: 0 Voluntary context switches: 3521