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 08:49:37 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 0.479 0.213 0.502- 6 1.64 5 1.65 2 0.583 0.453 0.430- 8 1.63 6 1.64 3 0.313 0.353 0.665- 5 1.64 7 1.65 4 0.350 0.567 0.502- 7 1.65 8 1.65 5 0.337 0.212 0.586- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.613 0.294 0.455- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.290 0.515 0.647- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.497 0.592 0.430- 17 1.48 16 1.48 2 1.63 4 1.65 9 0.342 0.105 0.689- 5 1.48 10 0.228 0.189 0.486- 5 1.49 11 0.662 0.235 0.327- 6 1.49 12 0.716 0.282 0.562- 6 1.49 13 0.144 0.542 0.648- 7 1.48 14 0.363 0.583 0.758- 7 1.49 15 0.338 0.928 0.499- 18 0.75 16 0.472 0.636 0.291- 8 1.48 17 0.573 0.694 0.506- 8 1.48 18 0.310 0.880 0.550- 15 0.75 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) 0.478825420 0.212918300 0.501694040 0.582774730 0.453412880 0.429773940 0.313443650 0.353001690 0.664679100 0.349926900 0.566756860 0.502264770 0.336834490 0.211512060 0.585544940 0.613458920 0.293952910 0.454841920 0.290258710 0.515246250 0.646885100 0.496574470 0.592178320 0.430381680 0.342423150 0.105171440 0.688667780 0.227863370 0.189298260 0.485847960 0.662081260 0.234909330 0.327201050 0.716115150 0.281704840 0.561982460 0.144267020 0.542088720 0.647620820 0.362924840 0.583280190 0.758301820 0.337628940 0.927507690 0.498600430 0.471693700 0.635507680 0.290792420 0.573074230 0.694130210 0.505969440 0.309916860 0.879940210 0.550008030 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) 0.47882542 0.21291830 0.50169404 0.58277473 0.45341288 0.42977394 0.31344365 0.35300169 0.66467910 0.34992690 0.56675686 0.50226477 0.33683449 0.21151206 0.58554494 0.61345892 0.29395291 0.45484192 0.29025871 0.51524625 0.64688510 0.49657447 0.59217832 0.43038168 0.34242315 0.10517144 0.68866778 0.22786337 0.18929826 0.48584796 0.66208126 0.23490933 0.32720105 0.71611515 0.28170484 0.56198246 0.14426702 0.54208872 0.64762082 0.36292484 0.58328019 0.75830182 0.33762894 0.92750769 0.49860043 0.47169370 0.63550768 0.29079242 0.57307423 0.69413021 0.50596944 0.30991686 0.87994021 0.55000803 position of ions in cartesian coordinates (Angst): 4.78825420 2.12918300 5.01694040 5.82774730 4.53412880 4.29773940 3.13443650 3.53001690 6.64679100 3.49926900 5.66756860 5.02264770 3.36834490 2.11512060 5.85544940 6.13458920 2.93952910 4.54841920 2.90258710 5.15246250 6.46885100 4.96574470 5.92178320 4.30381680 3.42423150 1.05171440 6.88667780 2.27863370 1.89298260 4.85847960 6.62081260 2.34909330 3.27201050 7.16115150 2.81704840 5.61982460 1.44267020 5.42088720 6.47620820 3.62924840 5.83280190 7.58301820 3.37628940 9.27507690 4.98600430 4.71693700 6.35507680 2.90792420 5.73074230 6.94130210 5.05969440 3.09916860 8.79940210 5.50008030 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4068 (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) : 0.3715619E+03 (-0.1432207E+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 = 1088.51144624 -Hartree energ DENC = -2879.78296519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12170634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01150632 eigenvalues EBANDS = -270.02461349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.56189822 eV energy without entropy = 371.55039190 energy(sigma->0) = 371.55806278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3678660E+03 (-0.3563419E+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 = 1088.51144624 -Hartree energ DENC = -2879.78296519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12170634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01005031 eigenvalues EBANDS = -637.88918968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.69586601 eV energy without entropy = 3.68581571 energy(sigma->0) = 3.69251591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003197E+03 (-0.1000029E+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 = 1088.51144624 -Hartree energ DENC = -2879.78296519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12170634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01419296 eigenvalues EBANDS = -738.21300195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62380360 eV energy without entropy = -96.63799657 energy(sigma->0) = -96.62853459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4564330E+01 (-0.4553132E+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 = 1088.51144624 -Hartree energ DENC = -2879.78296519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12170634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01654709 eigenvalues EBANDS = -742.77968568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18813320 eV energy without entropy = -101.20468030 energy(sigma->0) = -101.19364890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8918643E-01 (-0.8914444E-01) number of electron 49.9999995 magnetization augmentation part 2.7016649 magnetization Broyden mixing: rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01 rms(prec ) = 0.27727E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -2879.78296519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12170634 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01628940 eigenvalues EBANDS = -742.86861442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27731963 eV energy without entropy = -101.29360903 energy(sigma->0) = -101.28274943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8654372E+01 (-0.3098059E+01) number of electron 49.9999996 magnetization augmentation part 2.1330662 magnetization Broyden mixing: rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01 rms(prec ) = 0.13192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 1.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -2981.72379514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94662860 PAW double counting = 3156.69256950 -3095.08626732 entropy T*S EENTRO = 0.01735235 eigenvalues EBANDS = -637.61603331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62294788 eV energy without entropy = -92.64030022 energy(sigma->0) = -92.62873199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8562968E+00 (-0.1717012E+00) number of electron 49.9999995 magnetization augmentation part 2.0470451 magnetization Broyden mixing: rms(total) = 0.48038E+00 rms(broyden)= 0.48032E+00 rms(prec ) = 0.58413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.1143 1.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3008.17932036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11745281 PAW double counting = 4868.61724025 -4807.13854705 entropy T*S EENTRO = 0.01521406 eigenvalues EBANDS = -612.34528826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76665112 eV energy without entropy = -91.78186517 energy(sigma->0) = -91.77172247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3761211E+00 (-0.5415928E-01) number of electron 49.9999995 magnetization augmentation part 2.0662619 magnetization Broyden mixing: rms(total) = 0.16210E+00 rms(broyden)= 0.16209E+00 rms(prec ) = 0.22143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1918 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3023.79960874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41560933 PAW double counting = 5641.80657876 -5580.34004031 entropy T*S EENTRO = 0.01358405 eigenvalues EBANDS = -597.63325054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39053000 eV energy without entropy = -91.40411405 energy(sigma->0) = -91.39505802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8284225E-01 (-0.1285816E-01) number of electron 49.9999996 magnetization augmentation part 2.0679580 magnetization Broyden mixing: rms(total) = 0.42056E-01 rms(broyden)= 0.42036E-01 rms(prec ) = 0.85417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5822 2.4539 1.0953 1.0953 1.6845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3039.57858103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41548682 PAW double counting = 5939.86447201 -5878.45282760 entropy T*S EENTRO = 0.01333452 eigenvalues EBANDS = -582.71616991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30768775 eV energy without entropy = -91.32102227 energy(sigma->0) = -91.31213259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9195586E-02 (-0.4369884E-02) number of electron 49.9999996 magnetization augmentation part 2.0577376 magnetization Broyden mixing: rms(total) = 0.29832E-01 rms(broyden)= 0.29821E-01 rms(prec ) = 0.52962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 2.5072 2.5072 0.9579 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3049.56802248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80654464 PAW double counting = 5954.13645586 -5892.73845241 entropy T*S EENTRO = 0.01360575 eigenvalues EBANDS = -573.09522096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29849216 eV energy without entropy = -91.31209792 energy(sigma->0) = -91.30302741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4830060E-02 (-0.1388896E-02) number of electron 49.9999995 magnetization augmentation part 2.0655383 magnetization Broyden mixing: rms(total) = 0.15949E-01 rms(broyden)= 0.15940E-01 rms(prec ) = 0.30660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 2.7989 1.9591 1.9591 0.9477 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3050.87856052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70632956 PAW double counting = 5866.99554340 -5805.54847106 entropy T*S EENTRO = 0.01365780 eigenvalues EBANDS = -571.73841884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30332222 eV energy without entropy = -91.31698002 energy(sigma->0) = -91.30787482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2855672E-02 (-0.2744290E-03) number of electron 49.9999996 magnetization augmentation part 2.0648925 magnetization Broyden mixing: rms(total) = 0.10035E-01 rms(broyden)= 0.10035E-01 rms(prec ) = 0.18667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 3.7888 2.5159 2.1451 1.1549 1.1549 0.9452 1.0201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3053.87159136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81465299 PAW double counting = 5892.96069965 -5831.51437464 entropy T*S EENTRO = 0.01357712 eigenvalues EBANDS = -568.85573909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30617789 eV energy without entropy = -91.31975501 energy(sigma->0) = -91.31070360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3777473E-02 (-0.1993469E-03) number of electron 49.9999995 magnetization augmentation part 2.0622457 magnetization Broyden mixing: rms(total) = 0.50414E-02 rms(broyden)= 0.50373E-02 rms(prec ) = 0.92416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7754 3.8798 2.3406 2.3406 0.9478 1.1842 1.1842 1.1630 1.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3055.71778517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83811533 PAW double counting = 5893.70999490 -5832.26397985 entropy T*S EENTRO = 0.01359824 eigenvalues EBANDS = -567.03649626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30995537 eV energy without entropy = -91.32355360 energy(sigma->0) = -91.31448811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.3526170E-02 (-0.1038745E-03) number of electron 49.9999995 magnetization augmentation part 2.0640794 magnetization Broyden mixing: rms(total) = 0.43196E-02 rms(broyden)= 0.43172E-02 rms(prec ) = 0.66745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9329 5.5318 2.6141 2.4157 1.6784 1.1102 1.1102 0.9121 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3055.93306280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82531152 PAW double counting = 5893.20406282 -5831.75640318 entropy T*S EENTRO = 0.01374203 eigenvalues EBANDS = -566.81372938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31348154 eV energy without entropy = -91.32722357 energy(sigma->0) = -91.31806221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1358817E-02 (-0.3269235E-04) number of electron 49.9999996 magnetization augmentation part 2.0629767 magnetization Broyden mixing: rms(total) = 0.31466E-02 rms(broyden)= 0.31454E-02 rms(prec ) = 0.46143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 5.9040 2.7367 2.0813 2.0813 1.1317 1.1317 0.9321 0.9321 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.27033594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83365622 PAW double counting = 5897.49243196 -5836.04838712 entropy T*S EENTRO = 0.01372664 eigenvalues EBANDS = -566.48252956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31484035 eV energy without entropy = -91.32856700 energy(sigma->0) = -91.31941590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.6480535E-03 (-0.1608154E-04) number of electron 49.9999995 magnetization augmentation part 2.0628701 magnetization Broyden mixing: rms(total) = 0.10838E-02 rms(broyden)= 0.10816E-02 rms(prec ) = 0.22393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9877 6.7532 3.1449 2.5277 1.8814 1.3282 1.1658 1.1658 0.9531 0.9972 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.20861453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82713920 PAW double counting = 5894.99490352 -5833.54949153 entropy T*S EENTRO = 0.01367247 eigenvalues EBANDS = -566.53969498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31548841 eV energy without entropy = -91.32916088 energy(sigma->0) = -91.32004590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.9076605E-03 (-0.1114864E-04) number of electron 49.9999995 magnetization augmentation part 2.0628860 magnetization Broyden mixing: rms(total) = 0.14771E-02 rms(broyden)= 0.14767E-02 rms(prec ) = 0.19313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9723 7.0679 3.4141 2.5482 2.0906 1.6191 0.9333 0.9333 1.1438 1.1438 0.9324 0.9324 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.20783286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82686079 PAW double counting = 5895.80268055 -5834.35698508 entropy T*S EENTRO = 0.01365492 eigenvalues EBANDS = -566.54137183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31639607 eV energy without entropy = -91.33005099 energy(sigma->0) = -91.32094771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1841023E-03 (-0.1049706E-05) number of electron 49.9999995 magnetization augmentation part 2.0629753 magnetization Broyden mixing: rms(total) = 0.10632E-02 rms(broyden)= 0.10632E-02 rms(prec ) = 0.13792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0614 7.3734 4.0063 2.5712 2.5712 1.7283 1.0457 1.0457 1.1724 1.1724 1.1255 1.1255 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.17279686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82418282 PAW double counting = 5893.90591628 -5832.45970623 entropy T*S EENTRO = 0.01366650 eigenvalues EBANDS = -566.57444012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31658017 eV energy without entropy = -91.33024667 energy(sigma->0) = -91.32113567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1709570E-03 (-0.5095346E-05) number of electron 49.9999995 magnetization augmentation part 2.0628930 magnetization Broyden mixing: rms(total) = 0.60683E-03 rms(broyden)= 0.60576E-03 rms(prec ) = 0.78497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9775 7.4287 4.2025 2.5639 2.5639 1.8584 1.0635 1.0635 1.1529 1.1529 1.0761 1.0761 0.9343 0.9343 0.6134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.15700460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82363682 PAW double counting = 5893.63574269 -5832.18964964 entropy T*S EENTRO = 0.01369206 eigenvalues EBANDS = -566.58976590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31675113 eV energy without entropy = -91.33044319 energy(sigma->0) = -91.32131515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.9242925E-05 (-0.3926559E-06) number of electron 49.9999995 magnetization augmentation part 2.0628930 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1088.51144624 -Hartree energ DENC = -3056.16068903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82408799 PAW double counting = 5893.84544421 -5832.39940490 entropy T*S EENTRO = 0.01368402 eigenvalues EBANDS = -566.58648009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31676037 eV energy without entropy = -91.33044439 energy(sigma->0) = -91.32132171 -------------------------------------------------------------------------------------------------------- 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 -79.6785 2 -79.7330 3 -79.7045 4 -79.7195 5 -93.1146 6 -93.1410 7 -93.1779 8 -93.1458 9 -39.6494 10 -39.6195 11 -39.6336 12 -39.5974 13 -39.7476 14 -39.7219 15 -40.5302 16 -39.7134 17 -39.6972 18 -40.5232 E-fermi : -5.6793 XC(G=0): -2.5769 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3161 2.00000 2 -23.7939 2.00000 3 -23.7704 2.00000 4 -23.2329 2.00000 5 -14.2942 2.00000 6 -13.1396 2.00000 7 -12.9905 2.00000 8 -11.0746 2.00000 9 -10.3177 2.00000 10 -9.6006 2.00000 11 -9.3353 2.00000 12 -9.2651 2.00000 13 -9.1865 2.00000 14 -9.0229 2.00000 15 -8.7100 2.00000 16 -8.6468 2.00000 17 -8.1561 2.00000 18 -7.5725 2.00000 19 -7.5146 2.00000 20 -7.2383 2.00000 21 -7.0648 2.00000 22 -6.8376 2.00000 23 -6.2098 2.00114 24 -6.1470 2.00462 25 -5.8419 1.98661 26 0.1734 0.00000 27 0.3644 0.00000 28 0.5467 0.00000 29 0.5975 0.00000 30 0.7829 0.00000 31 1.2193 0.00000 32 1.3736 0.00000 33 1.5094 0.00000 34 1.5813 0.00000 35 1.8400 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3166 2.00000 2 -23.7944 2.00000 3 -23.7708 2.00000 4 -23.2333 2.00000 5 -14.2944 2.00000 6 -13.1399 2.00000 7 -12.9910 2.00000 8 -11.0751 2.00000 9 -10.3162 2.00000 10 -9.6020 2.00000 11 -9.3356 2.00000 12 -9.2657 2.00000 13 -9.1886 2.00000 14 -9.0231 2.00000 15 -8.7090 2.00000 16 -8.6480 2.00000 17 -8.1562 2.00000 18 -7.5737 2.00000 19 -7.5158 2.00000 20 -7.2388 2.00000 21 -7.0658 2.00000 22 -6.8385 2.00000 23 -6.2095 2.00115 24 -6.1457 2.00475 25 -5.8477 1.99992 26 0.3114 0.00000 27 0.3336 0.00000 28 0.5347 0.00000 29 0.7530 0.00000 30 0.7761 0.00000 31 0.9274 0.00000 32 1.3421 0.00000 33 1.4659 0.00000 34 1.5488 0.00000 35 1.7841 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3167 2.00000 2 -23.7944 2.00000 3 -23.7708 2.00000 4 -23.2333 2.00000 5 -14.2938 2.00000 6 -13.1407 2.00000 7 -12.9923 2.00000 8 -11.0738 2.00000 9 -10.2531 2.00000 10 -9.6912 2.00000 11 -9.4698 2.00000 12 -9.2530 2.00000 13 -9.1696 2.00000 14 -8.8674 2.00000 15 -8.7072 2.00000 16 -8.6540 2.00000 17 -8.1650 2.00000 18 -7.5743 2.00000 19 -7.5151 2.00000 20 -7.2329 2.00000 21 -7.0680 2.00000 22 -6.8596 2.00000 23 -6.2096 2.00115 24 -6.1471 2.00461 25 -5.8420 1.98670 26 0.2551 0.00000 27 0.3371 0.00000 28 0.5092 0.00000 29 0.6229 0.00000 30 0.9644 0.00000 31 1.0091 0.00000 32 1.3849 0.00000 33 1.6029 0.00000 34 1.6756 0.00000 35 1.8079 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3166 2.00000 2 -23.7944 2.00000 3 -23.7709 2.00000 4 -23.2333 2.00000 5 -14.2944 2.00000 6 -13.1399 2.00000 7 -12.9908 2.00000 8 -11.0751 2.00000 9 -10.3177 2.00000 10 -9.6012 2.00000 11 -9.3359 2.00000 12 -9.2657 2.00000 13 -9.1868 2.00000 14 -9.0239 2.00000 15 -8.7107 2.00000 16 -8.6468 2.00000 17 -8.1570 2.00000 18 -7.5730 2.00000 19 -7.5154 2.00000 20 -7.2386 2.00000 21 -7.0643 2.00000 22 -6.8383 2.00000 23 -6.2124 2.00107 24 -6.1469 2.00463 25 -5.8437 1.99079 26 0.2473 0.00000 27 0.4986 0.00000 28 0.5142 0.00000 29 0.7013 0.00000 30 0.7388 0.00000 31 0.8012 0.00000 32 1.3492 0.00000 33 1.5000 0.00000 34 1.7026 0.00000 35 1.8139 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3165 2.00000 2 -23.7944 2.00000 3 -23.7709 2.00000 4 -23.2333 2.00000 5 -14.2938 2.00000 6 -13.1407 2.00000 7 -12.9924 2.00000 8 -11.0739 2.00000 9 -10.2512 2.00000 10 -9.6913 2.00000 11 -9.4704 2.00000 12 -9.2542 2.00000 13 -9.1708 2.00000 14 -8.8663 2.00000 15 -8.7059 2.00000 16 -8.6547 2.00000 17 -8.1646 2.00000 18 -7.5744 2.00000 19 -7.5153 2.00000 20 -7.2327 2.00000 21 -7.0686 2.00000 22 -6.8597 2.00000 23 -6.2088 2.00117 24 -6.1451 2.00481 25 -5.8468 1.99794 26 0.3485 0.00000 27 0.3920 0.00000 28 0.5409 0.00000 29 0.6030 0.00000 30 0.9511 0.00000 31 1.0393 0.00000 32 1.3696 0.00000 33 1.4229 0.00000 34 1.5467 0.00000 35 1.6878 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3165 2.00000 2 -23.7944 2.00000 3 -23.7709 2.00000 4 -23.2332 2.00000 5 -14.2938 2.00000 6 -13.1407 2.00000 7 -12.9923 2.00000 8 -11.0738 2.00000 9 -10.2528 2.00000 10 -9.6912 2.00000 11 -9.4700 2.00000 12 -9.2531 2.00000 13 -9.1699 2.00000 14 -8.8672 2.00000 15 -8.7074 2.00000 16 -8.6534 2.00000 17 -8.1653 2.00000 18 -7.5740 2.00000 19 -7.5148 2.00000 20 -7.2324 2.00000 21 -7.0671 2.00000 22 -6.8598 2.00000 23 -6.2115 2.00110 24 -6.1462 2.00470 25 -5.8430 1.98913 26 0.2688 0.00000 27 0.3609 0.00000 28 0.5721 0.00000 29 0.7077 0.00000 30 0.9370 0.00000 31 1.0722 0.00000 32 1.2989 0.00000 33 1.4875 0.00000 34 1.5069 0.00000 35 1.7502 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3166 2.00000 2 -23.7945 2.00000 3 -23.7708 2.00000 4 -23.2332 2.00000 5 -14.2944 2.00000 6 -13.1399 2.00000 7 -12.9909 2.00000 8 -11.0751 2.00000 9 -10.3159 2.00000 10 -9.6020 2.00000 11 -9.3357 2.00000 12 -9.2658 2.00000 13 -9.1884 2.00000 14 -9.0235 2.00000 15 -8.7090 2.00000 16 -8.6476 2.00000 17 -8.1568 2.00000 18 -7.5736 2.00000 19 -7.5156 2.00000 20 -7.2384 2.00000 21 -7.0649 2.00000 22 -6.8384 2.00000 23 -6.2116 2.00109 24 -6.1447 2.00484 25 -5.8488 2.00240 26 0.2902 0.00000 27 0.4062 0.00000 28 0.5561 0.00000 29 0.7789 0.00000 30 0.8873 0.00000 31 0.9672 0.00000 32 1.1316 0.00000 33 1.4525 0.00000 34 1.6451 0.00000 35 1.7098 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3162 2.00000 2 -23.7941 2.00000 3 -23.7704 2.00000 4 -23.2329 2.00000 5 -14.2937 2.00000 6 -13.1405 2.00000 7 -12.9923 2.00000 8 -11.0734 2.00000 9 -10.2507 2.00000 10 -9.6909 2.00000 11 -9.4702 2.00000 12 -9.2538 2.00000 13 -9.1708 2.00000 14 -8.8660 2.00000 15 -8.7056 2.00000 16 -8.6538 2.00000 17 -8.1647 2.00000 18 -7.5741 2.00000 19 -7.5145 2.00000 20 -7.2314 2.00000 21 -7.0673 2.00000 22 -6.8588 2.00000 23 -6.2101 2.00113 24 -6.1436 2.00495 25 -5.8475 1.99959 26 0.3192 0.00000 27 0.4091 0.00000 28 0.5536 0.00000 29 0.6476 0.00000 30 1.0709 0.00000 31 1.2124 0.00000 32 1.3439 0.00000 33 1.4631 0.00000 34 1.5410 0.00000 35 1.6789 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.679 -16.761 -0.038 -0.017 0.002 0.048 0.022 -0.003 -16.761 20.567 0.048 0.022 -0.003 -0.061 -0.027 0.003 -0.038 0.048 -10.245 0.013 -0.038 12.654 -0.017 0.051 -0.017 0.022 0.013 -10.246 0.063 -0.017 12.657 -0.084 0.002 -0.003 -0.038 0.063 -10.347 0.051 -0.084 12.791 0.048 -0.061 12.654 -0.017 0.051 -15.550 0.023 -0.068 0.022 -0.027 -0.017 12.657 -0.084 0.023 -15.553 0.112 -0.003 0.003 0.051 -0.084 12.791 -0.068 0.112 -15.733 total augmentation occupancy for first ion, spin component: 1 3.014 0.575 0.134 0.057 -0.006 0.054 0.023 -0.003 0.575 0.139 0.124 0.055 -0.007 0.025 0.011 -0.001 0.134 0.124 2.258 -0.028 0.075 0.276 -0.018 0.052 0.057 0.055 -0.028 2.287 -0.118 -0.018 0.284 -0.085 -0.006 -0.007 0.075 -0.118 2.475 0.052 -0.085 0.419 0.054 0.025 0.276 -0.018 0.052 0.038 -0.005 0.015 0.023 0.011 -0.018 0.284 -0.085 -0.005 0.041 -0.024 -0.003 -0.001 0.052 -0.085 0.419 0.015 -0.024 0.079 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 278.05571 1243.71426 -433.26058 -108.24738 -151.57768 -676.60829 Hartree 945.24392 1691.62453 419.30671 -74.74775 -95.18086 -439.97105 E(xc) -204.51272 -203.97587 -204.87340 -0.04425 -0.18937 -0.60133 Local -1799.91199 -3493.60750 -576.97050 181.40238 238.96890 1093.55633 n-local 14.68174 14.04744 15.39969 0.09633 0.34261 0.84089 augment 7.55563 6.99376 8.01380 0.05746 0.19997 0.71272 Kinetic 748.21963 731.16619 761.66517 1.23796 7.84875 22.05962 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1350207 -2.5041274 -3.1860473 -0.2452588 0.4123174 -0.0111061 in kB -5.0228591 -4.0120561 -5.1046128 -0.3929481 0.6606056 -0.0177939 external PRESSURE = -4.7131760 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.436E+02 0.182E+03 0.503E+02 0.444E+02 -.198E+03 -.573E+02 -.938E+00 0.156E+02 0.704E+01 -.734E-03 -.718E-03 0.596E-03 -.169E+03 -.547E+02 0.967E+02 0.181E+03 0.581E+02 -.102E+03 -.112E+02 -.364E+01 0.506E+01 -.458E-03 0.381E-03 0.215E-04 0.951E+02 0.444E+02 -.189E+03 -.952E+02 -.479E+02 0.208E+03 0.455E-01 0.384E+01 -.191E+02 0.541E-03 0.133E-04 0.121E-02 0.127E+03 -.137E+03 0.757E+02 -.143E+03 0.142E+03 -.901E+02 0.166E+02 -.491E+01 0.144E+02 -.103E-02 -.253E-03 0.490E-03 0.104E+03 0.143E+03 -.264E+02 -.107E+03 -.146E+03 0.268E+02 0.255E+01 0.230E+01 -.597E+00 -.557E-03 0.188E-02 0.168E-02 -.166E+03 0.805E+02 0.426E+02 0.169E+03 -.823E+02 -.428E+02 -.325E+01 0.189E+01 0.100E+00 0.499E-03 -.155E-02 0.199E-03 0.103E+03 -.101E+03 -.127E+03 -.105E+03 0.103E+03 0.129E+03 0.132E+01 -.211E+01 -.183E+01 0.387E-03 -.210E-02 0.330E-03 -.596E+02 -.155E+03 0.855E+02 0.608E+02 0.158E+03 -.865E+02 -.136E+01 -.307E+01 0.990E+00 -.121E-02 0.172E-02 0.668E-04 0.700E+01 0.379E+02 -.363E+02 -.687E+01 -.402E+02 0.386E+02 -.123E+00 0.232E+01 -.225E+01 -.414E-04 -.786E-04 0.199E-03 0.429E+02 0.201E+02 0.275E+02 -.452E+02 -.205E+02 -.295E+02 0.228E+01 0.469E+00 0.211E+01 -.153E-03 0.466E-04 -.149E-04 -.279E+02 0.237E+02 0.418E+02 0.289E+02 -.250E+02 -.445E+02 -.105E+01 0.126E+01 0.273E+01 0.192E-03 -.264E-03 -.363E-03 -.446E+02 0.116E+02 -.276E+02 0.467E+02 -.118E+02 0.298E+02 -.218E+01 0.270E+00 -.228E+01 0.245E-03 -.823E-04 0.294E-03 0.502E+02 -.165E+02 -.118E+02 -.534E+02 0.171E+02 0.118E+02 0.316E+01 -.564E+00 -.882E-02 -.778E-04 -.953E-04 0.119E-03 -.988E+01 -.278E+02 -.466E+02 0.113E+02 0.292E+02 0.489E+02 -.153E+01 -.142E+01 -.235E+01 0.622E-04 0.307E-04 0.144E-03 0.384E+00 -.618E+01 0.182E+02 0.143E+01 0.921E+01 -.216E+02 -.185E+01 -.314E+01 0.343E+01 0.188E-03 0.340E-04 -.648E-04 0.173E+01 -.246E+02 0.492E+02 -.231E+01 0.255E+02 -.523E+02 0.536E+00 -.944E+00 0.304E+01 -.423E-04 0.238E-03 -.269E-03 -.311E+02 -.399E+02 -.138E+02 0.328E+02 0.422E+02 0.156E+02 -.166E+01 -.221E+01 -.163E+01 -.511E-04 0.338E-03 0.984E-04 0.165E+02 0.947E+01 -.151E+02 -.183E+02 -.126E+02 0.184E+02 0.185E+01 0.317E+01 -.343E+01 0.603E-04 -.166E-03 0.210E-03 ----------------------------------------------------------------------------------------------- -.325E+01 -.911E+01 -.538E+01 0.213E-13 0.107E-13 -.178E-13 0.323E+01 0.908E+01 0.536E+01 -.218E-02 -.619E-03 0.494E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.78825 2.12918 5.01694 -0.135212 -0.009830 0.047952 5.82775 4.53413 4.29774 0.136063 -0.218767 -0.008723 3.13444 3.53002 6.64679 -0.020092 0.282912 0.062618 3.49927 5.66757 5.02265 0.083975 0.099404 -0.015535 3.36834 2.11512 5.85545 0.109725 -0.091992 -0.163051 6.13459 2.93953 4.54842 0.062447 0.061077 -0.027030 2.90259 5.15246 6.46885 0.020884 -0.150327 0.030463 4.96574 5.92178 4.30382 -0.173587 -0.051318 0.014618 3.42423 1.05171 6.88668 0.008966 0.008182 0.010203 2.27863 1.89298 4.85848 0.025472 -0.007867 0.086053 6.62081 2.34909 3.27201 -0.056466 0.004475 0.019030 7.16115 2.81705 5.61982 0.007682 0.043342 0.004195 1.44267 5.42089 6.47621 -0.004969 0.066488 0.010717 3.62925 5.83280 7.58302 -0.076648 -0.031117 -0.047855 3.37629 9.27508 4.98600 -0.028848 -0.113936 0.013685 4.71694 6.35508 2.90792 -0.043232 -0.003404 -0.040729 5.73074 6.94130 5.05969 0.052028 0.076204 0.088244 3.09917 8.79940 5.50008 0.031812 0.036474 -0.084855 ----------------------------------------------------------------------------------- total drift: -0.028377 -0.024399 -0.012888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3167603706 eV energy without entropy= -91.3304443878 energy(sigma->0) = -91.32132171 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.976 0.005 4.215 2 1.232 2.985 0.004 4.221 3 1.237 2.974 0.005 4.215 4 1.239 2.964 0.005 4.208 5 0.673 0.954 0.307 1.934 6 0.670 0.953 0.309 1.931 7 0.673 0.955 0.302 1.930 8 0.673 0.959 0.307 1.939 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.151 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.154 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 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): 149.399 User time (sec): 148.647 System time (sec): 0.752 Elapsed time (sec): 149.546 Maximum memory used (kb): 881104. Average memory used (kb): N/A Minor page faults: 172859 Major page faults: 0 Voluntary context switches: 2216