vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:22:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.252 0.490- 6 1.64 5 1.64 2 0.529 0.485 0.370- 6 1.64 8 1.65 3 0.319 0.362 0.690- 5 1.64 7 1.65 4 0.267 0.616 0.601- 18 0.97 7 1.65 5 0.329 0.239 0.581- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.252 0.508 0.725- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.550 0.648 0.363- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.337 0.111 0.656- 5 1.49 10 0.210 0.242 0.491- 5 1.49 11 0.648 0.266 0.319- 6 1.49 12 0.685 0.372 0.539- 6 1.49 13 0.106 0.492 0.741- 7 1.48 14 0.319 0.557 0.849- 7 1.49 15 0.422 0.712 0.321- 8 1.49 16 0.657 0.682 0.265- 8 1.49 17 0.589 0.701 0.497- 8 1.50 18 0.340 0.680 0.600- 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) 0.463974160 0.252334750 0.489869190 0.529085990 0.485199610 0.370267830 0.319139700 0.362248430 0.690189520 0.267438450 0.616344270 0.601467140 0.328526070 0.239491810 0.581415580 0.586407580 0.343440890 0.430091670 0.252022700 0.508429450 0.725492760 0.549700140 0.648480190 0.362759320 0.336873630 0.111208850 0.656234830 0.210210310 0.242127620 0.490839020 0.648039150 0.266320880 0.319086380 0.684719360 0.372175410 0.538908870 0.105839940 0.491628300 0.741239360 0.318918130 0.557336300 0.849250000 0.421990040 0.712496680 0.321238780 0.657464990 0.681823080 0.265344350 0.589294890 0.701335560 0.497073550 0.340440840 0.680095830 0.600289990 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) 0.46397416 0.25233475 0.48986919 0.52908599 0.48519961 0.37026783 0.31913970 0.36224843 0.69018952 0.26743845 0.61634427 0.60146714 0.32852607 0.23949181 0.58141558 0.58640758 0.34344089 0.43009167 0.25202270 0.50842945 0.72549276 0.54970014 0.64848019 0.36275932 0.33687363 0.11120885 0.65623483 0.21021031 0.24212762 0.49083902 0.64803915 0.26632088 0.31908638 0.68471936 0.37217541 0.53890887 0.10583994 0.49162830 0.74123936 0.31891813 0.55733630 0.84925000 0.42199004 0.71249668 0.32123878 0.65746499 0.68182308 0.26534435 0.58929489 0.70133556 0.49707355 0.34044084 0.68009583 0.60028999 position of ions in cartesian coordinates (Angst): 4.63974160 2.52334750 4.89869190 5.29085990 4.85199610 3.70267830 3.19139700 3.62248430 6.90189520 2.67438450 6.16344270 6.01467140 3.28526070 2.39491810 5.81415580 5.86407580 3.43440890 4.30091670 2.52022700 5.08429450 7.25492760 5.49700140 6.48480190 3.62759320 3.36873630 1.11208850 6.56234830 2.10210310 2.42127620 4.90839020 6.48039150 2.66320880 3.19086380 6.84719360 3.72175410 5.38908870 1.05839940 4.91628300 7.41239360 3.18918130 5.57336300 8.49250000 4.21990040 7.12496680 3.21238780 6.57464990 6.81823080 2.65344350 5.89294890 7.01335560 4.97073550 3.40440840 6.80095830 6.00289990 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1346 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) : 0.3638017E+03 (-0.1432956E+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 = 861.77238719 -Hartree energ DENC = -2656.25365772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83753294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00964277 eigenvalues EBANDS = -274.28898107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.80174210 eV energy without entropy = 363.79209933 energy(sigma->0) = 363.79852784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3619524E+03 (-0.3499742E+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 = 861.77238719 -Hartree energ DENC = -2656.25365772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83753294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00875567 eigenvalues EBANDS = -636.24051229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.84932379 eV energy without entropy = 1.84056811 energy(sigma->0) = 1.84640523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9751103E+02 (-0.9717356E+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 = 861.77238719 -Hartree energ DENC = -2656.25365772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83753294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02055599 eigenvalues EBANDS = -733.76334571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66170932 eV energy without entropy = -95.68226531 energy(sigma->0) = -95.66856132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4568847E+01 (-0.4558061E+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 = 861.77238719 -Hartree energ DENC = -2656.25365772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83753294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02561723 eigenvalues EBANDS = -738.33725363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23055600 eV energy without entropy = -100.25617323 energy(sigma->0) = -100.23909508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9096292E-01 (-0.9093324E-01) number of electron 50.0000157 magnetization augmentation part 2.6722240 magnetization Broyden mixing: rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2656.25365772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83753294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02521656 eigenvalues EBANDS = -738.42781588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32151892 eV energy without entropy = -100.34673548 energy(sigma->0) = -100.32992444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8642706E+01 (-0.3101319E+01) number of electron 50.0000140 magnetization augmentation part 2.1094212 magnetization Broyden mixing: rms(total) = 0.11714E+01 rms(broyden)= 0.11711E+01 rms(prec ) = 0.13046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2759.41040002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60996409 PAW double counting = 3104.78921167 -3043.20589614 entropy T*S EENTRO = 0.02280935 eigenvalues EBANDS = -631.89204033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67881300 eV energy without entropy = -91.70162235 energy(sigma->0) = -91.68641612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8167978E+00 (-0.1842012E+00) number of electron 50.0000138 magnetization augmentation part 2.0212485 magnetization Broyden mixing: rms(total) = 0.48463E+00 rms(broyden)= 0.48456E+00 rms(prec ) = 0.59117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.1454 1.3710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2785.62622811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70189088 PAW double counting = 4733.68895560 -4672.21569663 entropy T*S EENTRO = 0.02161438 eigenvalues EBANDS = -606.84008965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86201515 eV energy without entropy = -90.88362953 energy(sigma->0) = -90.86921995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3815052E+00 (-0.5586412E-01) number of electron 50.0000138 magnetization augmentation part 2.0451989 magnetization Broyden mixing: rms(total) = 0.16940E+00 rms(broyden)= 0.16939E+00 rms(prec ) = 0.23052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2017 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2800.40449760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92815877 PAW double counting = 5439.93589916 -5378.46243736 entropy T*S EENTRO = 0.02092821 eigenvalues EBANDS = -592.90609952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48050997 eV energy without entropy = -90.50143818 energy(sigma->0) = -90.48748604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8677928E-01 (-0.1369866E-01) number of electron 50.0000137 magnetization augmentation part 2.0484530 magnetization Broyden mixing: rms(total) = 0.43121E-01 rms(broyden)= 0.43098E-01 rms(prec ) = 0.85624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.3903 1.1059 1.1059 1.5200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2816.50944125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96915957 PAW double counting = 5752.54941356 -5691.13273422 entropy T*S EENTRO = 0.02064428 eigenvalues EBANDS = -577.69831100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39373069 eV energy without entropy = -90.41437497 energy(sigma->0) = -90.40061211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5598549E-02 (-0.4984254E-02) number of electron 50.0000137 magnetization augmentation part 2.0374064 magnetization Broyden mixing: rms(total) = 0.33091E-01 rms(broyden)= 0.33076E-01 rms(prec ) = 0.55058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 2.2523 2.2523 0.9161 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2825.42561398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34717628 PAW double counting = 5791.06367931 -5729.66199832 entropy T*S EENTRO = 0.02034097 eigenvalues EBANDS = -569.13925478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38813214 eV energy without entropy = -90.40847311 energy(sigma->0) = -90.39491246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3464072E-02 (-0.7510738E-03) number of electron 50.0000137 magnetization augmentation part 2.0400562 magnetization Broyden mixing: rms(total) = 0.13173E-01 rms(broyden)= 0.13171E-01 rms(prec ) = 0.32347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 2.6655 1.9715 1.0625 1.1195 1.2226 1.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2826.01630237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27815669 PAW double counting = 5736.39706443 -5674.96154528 entropy T*S EENTRO = 0.02034427 eigenvalues EBANDS = -568.51685234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39159621 eV energy without entropy = -90.41194048 energy(sigma->0) = -90.39837763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3196967E-02 (-0.7524413E-03) number of electron 50.0000137 magnetization augmentation part 2.0444006 magnetization Broyden mixing: rms(total) = 0.13782E-01 rms(broyden)= 0.13771E-01 rms(prec ) = 0.24229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 2.6290 2.6290 0.9652 1.1366 1.1366 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2828.49845667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35162022 PAW double counting = 5735.68650531 -5674.23773578 entropy T*S EENTRO = 0.02013797 eigenvalues EBANDS = -566.12440260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39479318 eV energy without entropy = -90.41493115 energy(sigma->0) = -90.40150583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2526097E-02 (-0.1986882E-03) number of electron 50.0000137 magnetization augmentation part 2.0425795 magnetization Broyden mixing: rms(total) = 0.82403E-02 rms(broyden)= 0.82383E-02 rms(prec ) = 0.15424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 3.3276 2.5453 2.0281 0.9274 1.0839 1.0839 1.0629 1.0629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2829.45584518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34331481 PAW double counting = 5717.57959771 -5656.12879339 entropy T*S EENTRO = 0.02011388 eigenvalues EBANDS = -565.16324547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39731927 eV energy without entropy = -90.41743315 energy(sigma->0) = -90.40402390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3143943E-02 (-0.1404314E-03) number of electron 50.0000137 magnetization augmentation part 2.0411783 magnetization Broyden mixing: rms(total) = 0.68785E-02 rms(broyden)= 0.68759E-02 rms(prec ) = 0.10280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 4.2649 2.4274 2.4274 1.1449 1.1449 1.0535 0.8855 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2830.98688547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38442588 PAW double counting = 5728.58801218 -5667.13770276 entropy T*S EENTRO = 0.02000582 eigenvalues EBANDS = -563.67585724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40046322 eV energy without entropy = -90.42046903 energy(sigma->0) = -90.40713182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1955248E-02 (-0.3538056E-04) number of electron 50.0000137 magnetization augmentation part 2.0402585 magnetization Broyden mixing: rms(total) = 0.52320E-02 rms(broyden)= 0.52311E-02 rms(prec ) = 0.75411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7789 5.1381 2.6801 2.3744 1.4620 1.0525 1.0525 1.0712 1.0712 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.50919232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39822331 PAW double counting = 5732.27971899 -5670.83173106 entropy T*S EENTRO = 0.01996081 eigenvalues EBANDS = -563.16693659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40241846 eV energy without entropy = -90.42237927 energy(sigma->0) = -90.40907207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1513724E-02 (-0.1024775E-03) number of electron 50.0000137 magnetization augmentation part 2.0425934 magnetization Broyden mixing: rms(total) = 0.39910E-02 rms(broyden)= 0.39856E-02 rms(prec ) = 0.54681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 5.8396 2.7954 2.6062 1.7565 1.0130 1.0130 1.1328 1.1328 1.0667 0.9457 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.38014293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37874573 PAW double counting = 5725.00483915 -5663.55164105 entropy T*S EENTRO = 0.01996766 eigenvalues EBANDS = -563.28323912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40393219 eV energy without entropy = -90.42389984 energy(sigma->0) = -90.41058807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.7245756E-03 (-0.1584324E-04) number of electron 50.0000137 magnetization augmentation part 2.0423124 magnetization Broyden mixing: rms(total) = 0.25312E-02 rms(broyden)= 0.25310E-02 rms(prec ) = 0.31881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 6.2452 2.9407 2.2726 2.2726 1.0348 1.0348 1.1639 1.1639 1.0455 1.0455 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.47028668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38043258 PAW double counting = 5727.78525639 -5666.33340458 entropy T*S EENTRO = 0.01997770 eigenvalues EBANDS = -563.19417055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40465676 eV energy without entropy = -90.42463446 energy(sigma->0) = -90.41131600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3115569E-03 (-0.8625628E-05) number of electron 50.0000137 magnetization augmentation part 2.0421181 magnetization Broyden mixing: rms(total) = 0.90787E-03 rms(broyden)= 0.90663E-03 rms(prec ) = 0.12746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9347 6.9948 3.4798 2.4683 2.3428 1.5253 1.0464 1.0464 1.1821 1.1821 1.0521 1.0521 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.41593306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37667406 PAW double counting = 5728.37018538 -5666.91794000 entropy T*S EENTRO = 0.01995469 eigenvalues EBANDS = -563.24544777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40496832 eV energy without entropy = -90.42492301 energy(sigma->0) = -90.41161988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1626622E-03 (-0.3485649E-05) number of electron 50.0000137 magnetization augmentation part 2.0417111 magnetization Broyden mixing: rms(total) = 0.62768E-03 rms(broyden)= 0.62668E-03 rms(prec ) = 0.83348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 7.3121 3.9671 2.6247 2.1787 1.6004 1.0527 1.0527 1.1568 1.1568 1.1089 1.1089 0.9623 0.8515 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.45987840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37944534 PAW double counting = 5730.56526036 -5669.11372332 entropy T*S EENTRO = 0.01994234 eigenvalues EBANDS = -563.20371568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40513098 eV energy without entropy = -90.42507332 energy(sigma->0) = -90.41177843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3154327E-04 (-0.3479733E-06) number of electron 50.0000137 magnetization augmentation part 2.0417249 magnetization Broyden mixing: rms(total) = 0.53022E-03 rms(broyden)= 0.53017E-03 rms(prec ) = 0.68037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9681 7.5013 4.1152 2.4171 2.3361 2.3361 1.0564 1.0564 1.2139 1.2139 1.3391 1.1567 1.1567 0.9118 0.8552 0.8552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.45031442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37895647 PAW double counting = 5730.17077232 -5668.71912503 entropy T*S EENTRO = 0.01995526 eigenvalues EBANDS = -563.21294551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40516253 eV energy without entropy = -90.42511779 energy(sigma->0) = -90.41181428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5668750E-04 (-0.1141029E-05) number of electron 50.0000137 magnetization augmentation part 2.0417774 magnetization Broyden mixing: rms(total) = 0.34871E-03 rms(broyden)= 0.34851E-03 rms(prec ) = 0.44627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9673 7.7260 4.4978 2.7653 2.7653 2.1255 1.5889 1.0544 1.0544 1.0513 1.0513 1.0951 1.0951 0.9268 0.9268 0.8906 0.8617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.43310994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37845498 PAW double counting = 5728.94925999 -5667.49751873 entropy T*S EENTRO = 0.01996781 eigenvalues EBANDS = -563.22981170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40521921 eV energy without entropy = -90.42518702 energy(sigma->0) = -90.41187515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4660295E-05 (-0.3615376E-06) number of electron 50.0000137 magnetization augmentation part 2.0417774 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.77238719 -Hartree energ DENC = -2831.42931412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37824274 PAW double counting = 5728.96168395 -5667.50985211 entropy T*S EENTRO = 0.01995606 eigenvalues EBANDS = -563.23347877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40522387 eV energy without entropy = -90.42517994 energy(sigma->0) = -90.41187590 -------------------------------------------------------------------------------------------------------- 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 -79.6911 2 -79.6932 3 -79.6280 4 -79.6502 5 -93.1055 6 -93.1157 7 -92.9580 8 -92.8276 9 -39.6726 10 -39.6239 11 -39.6281 12 -39.6315 13 -39.5457 14 -39.6483 15 -39.8095 16 -39.7626 17 -39.8279 18 -44.0033 E-fermi : -5.7915 XC(G=0): -2.6650 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2088 2.00000 2 -24.0122 2.00000 3 -23.6680 2.00000 4 -23.3393 2.00000 5 -14.0840 2.00000 6 -13.3746 2.00000 7 -12.6456 2.00000 8 -11.6103 2.00000 9 -10.5610 2.00000 10 -9.7560 2.00000 11 -9.4490 2.00000 12 -9.3014 2.00000 13 -8.9966 2.00000 14 -8.6098 2.00000 15 -8.4663 2.00000 16 -8.1920 2.00000 17 -7.9146 2.00000 18 -7.6439 2.00000 19 -7.1332 2.00000 20 -6.8423 2.00000 21 -6.7081 2.00000 22 -6.5302 2.00000 23 -6.4677 2.00002 24 -6.1431 2.03222 25 -5.9458 1.96456 26 -0.0563 0.00000 27 0.0801 0.00000 28 0.5325 0.00000 29 0.6050 0.00000 30 0.7096 0.00000 31 1.1356 0.00000 32 1.3955 0.00000 33 1.5136 0.00000 34 1.5544 0.00000 35 1.7179 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2094 2.00000 2 -24.0127 2.00000 3 -23.6685 2.00000 4 -23.3397 2.00000 5 -14.0842 2.00000 6 -13.3750 2.00000 7 -12.6461 2.00000 8 -11.6106 2.00000 9 -10.5605 2.00000 10 -9.7559 2.00000 11 -9.4515 2.00000 12 -9.3017 2.00000 13 -8.9963 2.00000 14 -8.6103 2.00000 15 -8.4663 2.00000 16 -8.1915 2.00000 17 -7.9155 2.00000 18 -7.6445 2.00000 19 -7.1359 2.00000 20 -6.8436 2.00000 21 -6.7090 2.00000 22 -6.5302 2.00000 23 -6.4709 2.00002 24 -6.1367 2.03486 25 -5.9520 1.98131 26 0.0056 0.00000 27 0.1305 0.00000 28 0.5402 0.00000 29 0.6486 0.00000 30 0.7609 0.00000 31 0.8837 0.00000 32 1.2741 0.00000 33 1.4305 0.00000 34 1.6562 0.00000 35 1.7178 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2094 2.00000 2 -24.0127 2.00000 3 -23.6685 2.00000 4 -23.3397 2.00000 5 -14.0837 2.00000 6 -13.3747 2.00000 7 -12.6475 2.00000 8 -11.6109 2.00000 9 -10.5582 2.00000 10 -9.7566 2.00000 11 -9.4496 2.00000 12 -9.3041 2.00000 13 -8.9966 2.00000 14 -8.6093 2.00000 15 -8.4681 2.00000 16 -8.1940 2.00000 17 -7.9173 2.00000 18 -7.6429 2.00000 19 -7.1332 2.00000 20 -6.8425 2.00000 21 -6.7087 2.00000 22 -6.5348 2.00000 23 -6.4664 2.00002 24 -6.1437 2.03195 25 -5.9416 1.95243 26 -0.0374 0.00000 27 0.1203 0.00000 28 0.5100 0.00000 29 0.6254 0.00000 30 0.8823 0.00000 31 1.0136 0.00000 32 1.0711 0.00000 33 1.4626 0.00000 34 1.5848 0.00000 35 1.6726 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2092 2.00000 2 -24.0128 2.00000 3 -23.6684 2.00000 4 -23.3397 2.00000 5 -14.0843 2.00000 6 -13.3747 2.00000 7 -12.6461 2.00000 8 -11.6110 2.00000 9 -10.5608 2.00000 10 -9.7567 2.00000 11 -9.4498 2.00000 12 -9.3025 2.00000 13 -8.9962 2.00000 14 -8.6097 2.00000 15 -8.4668 2.00000 16 -8.1929 2.00000 17 -7.9156 2.00000 18 -7.6445 2.00000 19 -7.1353 2.00000 20 -6.8405 2.00000 21 -6.7087 2.00000 22 -6.5305 2.00000 23 -6.4700 2.00002 24 -6.1440 2.03184 25 -5.9466 1.96688 26 0.0029 0.00000 27 0.1300 0.00000 28 0.5118 0.00000 29 0.6143 0.00000 30 0.7404 0.00000 31 1.0177 0.00000 32 1.2019 0.00000 33 1.4657 0.00000 34 1.5824 0.00000 35 1.6570 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2094 2.00000 2 -24.0126 2.00000 3 -23.6685 2.00000 4 -23.3397 2.00000 5 -14.0837 2.00000 6 -13.3747 2.00000 7 -12.6475 2.00000 8 -11.6107 2.00000 9 -10.5576 2.00000 10 -9.7559 2.00000 11 -9.4518 2.00000 12 -9.3038 2.00000 13 -8.9958 2.00000 14 -8.6094 2.00000 15 -8.4678 2.00000 16 -8.1932 2.00000 17 -7.9176 2.00000 18 -7.6427 2.00000 19 -7.1352 2.00000 20 -6.8429 2.00000 21 -6.7086 2.00000 22 -6.5340 2.00000 23 -6.4686 2.00002 24 -6.1366 2.03492 25 -5.9469 1.96786 26 0.0155 0.00000 27 0.1458 0.00000 28 0.5650 0.00000 29 0.6921 0.00000 30 0.8180 0.00000 31 0.9766 0.00000 32 1.1618 0.00000 33 1.3071 0.00000 34 1.4973 0.00000 35 1.6213 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2094 2.00000 2 -24.0126 2.00000 3 -23.6684 2.00000 4 -23.3398 2.00000 5 -14.0838 2.00000 6 -13.3745 2.00000 7 -12.6476 2.00000 8 -11.6110 2.00000 9 -10.5577 2.00000 10 -9.7567 2.00000 11 -9.4499 2.00000 12 -9.3047 2.00000 13 -8.9955 2.00000 14 -8.6087 2.00000 15 -8.4681 2.00000 16 -8.1945 2.00000 17 -7.9178 2.00000 18 -7.6427 2.00000 19 -7.1345 2.00000 20 -6.8400 2.00000 21 -6.7082 2.00000 22 -6.5344 2.00000 23 -6.4681 2.00002 24 -6.1441 2.03179 25 -5.9415 1.95225 26 -0.0038 0.00000 27 0.1592 0.00000 28 0.5430 0.00000 29 0.6578 0.00000 30 0.8192 0.00000 31 1.0303 0.00000 32 1.1451 0.00000 33 1.2659 0.00000 34 1.5307 0.00000 35 1.6553 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2093 2.00000 2 -24.0126 2.00000 3 -23.6684 2.00000 4 -23.3398 2.00000 5 -14.0843 2.00000 6 -13.3747 2.00000 7 -12.6462 2.00000 8 -11.6108 2.00000 9 -10.5602 2.00000 10 -9.7562 2.00000 11 -9.4518 2.00000 12 -9.3022 2.00000 13 -8.9954 2.00000 14 -8.6094 2.00000 15 -8.4663 2.00000 16 -8.1920 2.00000 17 -7.9158 2.00000 18 -7.6446 2.00000 19 -7.1373 2.00000 20 -6.8412 2.00000 21 -6.7087 2.00000 22 -6.5302 2.00000 23 -6.4723 2.00002 24 -6.1368 2.03482 25 -5.9518 1.98069 26 0.0292 0.00000 27 0.1845 0.00000 28 0.5826 0.00000 29 0.6493 0.00000 30 0.7893 0.00000 31 0.9778 0.00000 32 1.2326 0.00000 33 1.3088 0.00000 34 1.4468 0.00000 35 1.6516 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2089 2.00000 2 -24.0123 2.00000 3 -23.6681 2.00000 4 -23.3394 2.00000 5 -14.0837 2.00000 6 -13.3744 2.00000 7 -12.6474 2.00000 8 -11.6105 2.00000 9 -10.5569 2.00000 10 -9.7560 2.00000 11 -9.4517 2.00000 12 -9.3040 2.00000 13 -8.9945 2.00000 14 -8.6082 2.00000 15 -8.4673 2.00000 16 -8.1932 2.00000 17 -7.9177 2.00000 18 -7.6420 2.00000 19 -7.1360 2.00000 20 -6.8400 2.00000 21 -6.7076 2.00000 22 -6.5336 2.00000 23 -6.4699 2.00002 24 -6.1361 2.03514 25 -5.9464 1.96633 26 0.0481 0.00000 27 0.1837 0.00000 28 0.5455 0.00000 29 0.6700 0.00000 30 0.9185 0.00000 31 1.0920 0.00000 32 1.1366 0.00000 33 1.3015 0.00000 34 1.4077 0.00000 35 1.5844 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 13.681 -16.763 -0.038 -0.015 0.006 0.048 0.019 -0.008 -16.763 20.570 0.048 0.020 -0.008 -0.061 -0.025 0.010 -0.038 0.048 -10.251 0.023 -0.044 12.662 -0.031 0.059 -0.015 0.020 0.023 -10.260 0.067 -0.031 12.674 -0.090 0.006 -0.008 -0.044 0.067 -10.334 0.059 -0.090 12.774 0.048 -0.061 12.662 -0.031 0.059 -15.560 0.041 -0.079 0.019 -0.025 -0.031 12.674 -0.090 0.041 -15.577 0.121 -0.008 0.010 0.059 -0.090 12.774 -0.079 0.121 -15.710 total augmentation occupancy for first ion, spin component: 1 3.019 0.578 0.132 0.053 -0.021 0.053 0.021 -0.008 0.578 0.140 0.123 0.050 -0.019 0.024 0.010 -0.004 0.132 0.123 2.278 -0.045 0.088 0.284 -0.031 0.060 0.053 0.050 -0.045 2.307 -0.136 -0.031 0.299 -0.093 -0.021 -0.019 0.088 -0.136 2.446 0.060 -0.093 0.398 0.053 0.024 0.284 -0.031 0.060 0.040 -0.009 0.017 0.021 0.010 -0.031 0.299 -0.093 -0.009 0.045 -0.026 -0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 0.073 ------------------------ 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 -30.65746 933.40030 -40.97255 -12.44514 -141.56566 -595.77359 Hartree 723.50324 1358.92561 749.01265 -41.88055 -83.44502 -429.97559 E(xc) -204.23234 -203.47576 -204.39001 0.17722 -0.13459 -0.29116 Local -1273.46028 -2843.88386 -1301.72924 66.76450 218.85766 1013.69007 n-local 16.85750 16.72701 15.99726 0.20377 -0.41497 -0.24857 augment 7.27992 6.33457 8.13196 -0.77483 0.31597 0.41914 Kinetic 750.30604 721.31920 763.41456 -12.00916 6.36105 11.93438 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8703267 -3.1198722 -3.0023069 0.0358073 -0.0255670 -0.2453150 in kB -4.5987723 -4.9985885 -4.8102281 0.0573697 -0.0409629 -0.3930381 external PRESSURE = -4.8025296 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 ----------------------------------------------------------------------------------------------- -.430E+02 0.169E+03 0.510E+02 0.455E+02 -.185E+03 -.574E+02 -.243E+01 0.156E+02 0.631E+01 -.524E-05 0.212E-04 0.516E-03 -.168E+02 -.402E+02 0.128E+03 0.151E+01 0.355E+02 -.138E+03 0.153E+02 0.465E+01 0.105E+02 0.882E-03 0.455E-03 0.135E-03 0.171E+02 0.644E+02 -.158E+03 -.595E+01 -.686E+02 0.173E+03 -.111E+02 0.413E+01 -.147E+02 0.167E-03 -.643E-03 0.403E-03 0.105E+03 -.142E+03 0.518E+02 -.133E+03 0.137E+03 -.756E+02 0.284E+02 0.510E+01 0.237E+02 -.835E-03 0.622E-03 -.266E-03 0.100E+03 0.142E+03 -.379E+01 -.103E+03 -.145E+03 0.338E+01 0.270E+01 0.236E+01 0.411E+00 -.102E-02 -.489E-04 0.118E-02 -.159E+03 0.600E+02 0.311E+02 0.163E+03 -.608E+02 -.312E+02 -.385E+01 0.759E+00 0.719E-01 0.126E-02 -.726E-04 0.147E-04 0.849E+02 -.468E+02 -.142E+03 -.869E+02 0.485E+02 0.144E+03 0.203E+01 -.180E+01 -.238E+01 0.248E-04 0.188E-03 -.505E-03 -.438E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.479E+02 -.579E+00 -.332E+01 0.166E+00 0.666E-04 0.887E-03 0.143E-04 0.580E+01 0.445E+02 -.236E+02 -.562E+01 -.472E+02 0.252E+02 -.177E+00 0.274E+01 -.160E+01 -.851E-04 -.887E-04 0.968E-04 0.441E+02 0.161E+02 0.268E+02 -.466E+02 -.160E+02 -.288E+02 0.249E+01 -.539E-01 0.193E+01 -.950E-04 -.456E-04 0.993E-04 -.305E+02 0.274E+02 0.355E+02 0.318E+02 -.291E+02 -.378E+02 -.132E+01 0.166E+01 0.240E+01 0.893E-04 -.805E-04 -.437E-04 -.441E+02 -.158E+00 -.273E+02 0.461E+02 0.739E+00 0.296E+02 -.206E+01 -.584E+00 -.228E+01 0.962E-04 -.122E-04 0.621E-04 0.491E+02 -.260E+00 -.183E+02 -.524E+02 -.137E+00 0.187E+02 0.319E+01 0.340E+00 -.330E+00 -.633E-04 0.469E-05 0.358E-05 -.957E+01 -.187E+02 -.453E+02 0.110E+02 0.197E+02 0.480E+02 -.140E+01 -.102E+01 -.264E+01 0.514E-05 0.535E-04 0.529E-04 0.243E+02 -.289E+02 0.222E+02 -.271E+02 0.302E+02 -.231E+02 0.271E+01 -.135E+01 0.886E+00 0.262E-04 0.780E-04 0.203E-04 -.302E+02 -.200E+02 0.284E+02 0.324E+02 0.207E+02 -.304E+02 -.226E+01 -.700E+00 0.204E+01 -.968E-05 0.767E-04 -.143E-04 -.217E+02 -.285E+02 -.248E+02 0.225E+02 0.296E+02 0.275E+02 -.856E+00 -.108E+01 -.271E+01 -.228E-04 0.740E-04 0.220E-04 -.569E+02 -.778E+02 -.166E+01 0.631E+02 0.834E+02 0.139E+01 -.616E+01 -.560E+01 0.304E+00 -.498E-03 -.298E-03 0.217E-04 ----------------------------------------------------------------------------------------------- -.248E+02 -.218E+02 -.221E+02 -.639E-13 -.426E-13 0.426E-13 0.248E+02 0.218E+02 0.222E+02 -.126E-04 0.117E-02 0.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63974 2.52335 4.89869 0.040901 0.011502 -0.019478 5.29086 4.85200 3.70268 -0.000406 -0.002731 -0.012165 3.19140 3.62248 6.90190 0.044483 -0.031369 -0.016471 2.67438 6.16344 6.01467 0.023903 0.107662 -0.050664 3.28526 2.39492 5.81416 -0.010214 0.051623 0.001386 5.86408 3.43441 4.30092 0.007632 -0.023440 0.010741 2.52023 5.08429 7.25493 -0.036551 -0.021797 0.003692 5.49700 6.48480 3.62759 0.056332 -0.028588 0.013835 3.36874 1.11209 6.56235 0.010621 0.024239 0.009928 2.10210 2.42128 4.90839 -0.008599 0.001563 0.009443 6.48039 2.66321 3.19086 -0.000084 -0.002931 0.003425 6.84719 3.72175 5.38909 -0.041074 -0.002089 -0.024180 1.05840 4.91628 7.41239 -0.093218 -0.056447 0.056536 3.18918 5.57336 8.49250 0.012061 0.011778 -0.020917 4.21990 7.12497 3.21239 -0.037044 -0.026449 -0.020952 6.57465 6.81823 2.65344 0.004126 0.020844 -0.024795 5.89295 7.01336 4.97074 -0.027802 0.009199 0.041470 3.40441 6.80096 6.00290 0.054936 -0.042569 0.039165 ----------------------------------------------------------------------------------- total drift: 0.018481 -0.010287 0.020933 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4052238743 eV energy without entropy= -90.4251799388 energy(sigma->0) = -90.41187590 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.218 2 1.234 2.973 0.005 4.213 3 1.236 2.973 0.005 4.214 4 1.244 2.949 0.010 4.203 5 0.671 0.957 0.307 1.935 6 0.670 0.957 0.309 1.935 7 0.675 0.963 0.301 1.939 8 0.687 0.980 0.204 1.871 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 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 156.747 User time (sec): 155.531 System time (sec): 1.216 Elapsed time (sec): 156.906 Maximum memory used (kb): 889176. Average memory used (kb): N/A Minor page faults: 147364 Major page faults: 0 Voluntary context switches: 2985