vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:23:42 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 0.470 0.224 0.489- 6 1.64 5 1.65 2 0.544 0.470 0.409- 8 1.62 6 1.62 3 0.326 0.353 0.679- 5 1.64 7 1.65 4 0.365 0.586 0.546- 7 1.66 8 1.70 5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.295 0.515 0.679- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.499 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70 9 0.327 0.102 0.663- 5 1.49 10 0.216 0.231 0.484- 5 1.49 11 0.655 0.270 0.319- 6 1.48 12 0.689 0.331 0.558- 6 1.48 13 0.148 0.540 0.672- 7 1.49 14 0.352 0.570 0.805- 7 1.49 15 0.367 0.791 0.431- 16 0.506 0.679 0.309- 8 1.51 17 0.597 0.694 0.533- 8 1.49 18 0.330 0.749 0.485- 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) 0.469710880 0.223584270 0.489415000 0.544103660 0.470122590 0.408659860 0.325635880 0.353448600 0.679458170 0.364908210 0.585754910 0.546246650 0.331056670 0.224349940 0.578178940 0.594332770 0.320056760 0.444317950 0.295162180 0.515431510 0.678941920 0.498681740 0.620834330 0.447816960 0.327080650 0.102342300 0.662814500 0.215908170 0.231164360 0.484209270 0.654872990 0.269618150 0.319056950 0.688806260 0.331232970 0.557814490 0.147906690 0.540154200 0.672070940 0.352198700 0.570350650 0.805346790 0.367292590 0.791172160 0.430646440 0.505596990 0.679384700 0.308672350 0.597255660 0.694290160 0.532844570 0.329575430 0.749225400 0.484546240 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) 0.46971088 0.22358427 0.48941500 0.54410366 0.47012259 0.40865986 0.32563588 0.35344860 0.67945817 0.36490821 0.58575491 0.54624665 0.33105667 0.22434994 0.57817894 0.59433277 0.32005676 0.44431795 0.29516218 0.51543151 0.67894192 0.49868174 0.62083433 0.44781696 0.32708065 0.10234230 0.66281450 0.21590817 0.23116436 0.48420927 0.65487299 0.26961815 0.31905695 0.68880626 0.33123297 0.55781449 0.14790669 0.54015420 0.67207094 0.35219870 0.57035065 0.80534679 0.36729259 0.79117216 0.43064644 0.50559699 0.67938470 0.30867235 0.59725566 0.69429016 0.53284457 0.32957543 0.74922540 0.48454624 position of ions in cartesian coordinates (Angst): 4.69710880 2.23584270 4.89415000 5.44103660 4.70122590 4.08659860 3.25635880 3.53448600 6.79458170 3.64908210 5.85754910 5.46246650 3.31056670 2.24349940 5.78178940 5.94332770 3.20056760 4.44317950 2.95162180 5.15431510 6.78941920 4.98681740 6.20834330 4.47816960 3.27080650 1.02342300 6.62814500 2.15908170 2.31164360 4.84209270 6.54872990 2.69618150 3.19056950 6.88806260 3.31232970 5.57814490 1.47906690 5.40154200 6.72070940 3.52198700 5.70350650 8.05346790 3.67292590 7.91172160 4.30646440 5.05596990 6.79384700 3.08672350 5.97255660 6.94290160 5.32844570 3.29575430 7.49225400 4.84546240 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4064 (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) : 0.3758831E+03 (-0.1431187E+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 = 1148.91092084 -Hartree energ DENC = -2938.46502764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61312219 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00632230 eigenvalues EBANDS = -267.89438281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.88312827 eV energy without entropy = 375.88945057 energy(sigma->0) = 375.88523570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722115E+03 (-0.3599524E+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 = 1148.91092084 -Hartree energ DENC = -2938.46502764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61312219 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00785327 eigenvalues EBANDS = -640.12009181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67159485 eV energy without entropy = 3.66374157 energy(sigma->0) = 3.66897709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9924398E+02 (-0.9892248E+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 = 1148.91092084 -Hartree energ DENC = -2938.46502764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61312219 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01598991 eigenvalues EBANDS = -739.37221289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57238960 eV energy without entropy = -95.58837951 energy(sigma->0) = -95.57771957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4619684E+01 (-0.4608450E+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 = 1148.91092084 -Hartree energ DENC = -2938.46502764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61312219 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01887648 eigenvalues EBANDS = -743.99478331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19207345 eV energy without entropy = -100.21094993 energy(sigma->0) = -100.19836561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9425281E-01 (-0.9421714E-01) number of electron 49.9999982 magnetization augmentation part 2.7047691 magnetization Broyden mixing: rms(total) = 0.22675E+01 rms(broyden)= 0.22667E+01 rms(prec ) = 0.27710E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -2938.46502764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61312219 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01852964 eigenvalues EBANDS = -744.08868928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28632626 eV energy without entropy = -100.30485590 energy(sigma->0) = -100.29250281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8655602E+01 (-0.3092710E+01) number of electron 49.9999987 magnetization augmentation part 2.1379890 magnetization Broyden mixing: rms(total) = 0.11821E+01 rms(broyden)= 0.11817E+01 rms(prec ) = 0.13135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3041.42154053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.33868210 PAW double counting = 3151.97538277 -3090.36546993 entropy T*S EENTRO = 0.02241552 eigenvalues EBANDS = -637.72626594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63072398 eV energy without entropy = -91.65313950 energy(sigma->0) = -91.63819582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8378764E+00 (-0.1713821E+00) number of electron 49.9999988 magnetization augmentation part 2.0477306 magnetization Broyden mixing: rms(total) = 0.48143E+00 rms(broyden)= 0.48136E+00 rms(prec ) = 0.58667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 1.1196 1.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3068.65990119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.46821000 PAW double counting = 4856.53904100 -4795.05554295 entropy T*S EENTRO = 0.02231642 eigenvalues EBANDS = -611.65304284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79284754 eV energy without entropy = -90.81516395 energy(sigma->0) = -90.80028634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3830268E+00 (-0.5242409E-01) number of electron 49.9999987 magnetization augmentation part 2.0673515 magnetization Broyden mixing: rms(total) = 0.16727E+00 rms(broyden)= 0.16726E+00 rms(prec ) = 0.22916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.1897 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3084.62873414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71939820 PAW double counting = 5604.25157228 -5542.77131065 entropy T*S EENTRO = 0.02004489 eigenvalues EBANDS = -596.54686334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40982073 eV energy without entropy = -90.42986562 energy(sigma->0) = -90.41650236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9208312E-01 (-0.1326974E-01) number of electron 49.9999987 magnetization augmentation part 2.0696627 magnetization Broyden mixing: rms(total) = 0.42338E-01 rms(broyden)= 0.42318E-01 rms(prec ) = 0.87476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.4019 1.0937 1.0937 1.6204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3101.21727206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73046290 PAW double counting = 5909.66483533 -5848.23648587 entropy T*S EENTRO = 0.01843644 eigenvalues EBANDS = -580.82378639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31773762 eV energy without entropy = -90.33617406 energy(sigma->0) = -90.32388310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9864900E-02 (-0.4365435E-02) number of electron 49.9999987 magnetization augmentation part 2.0599370 magnetization Broyden mixing: rms(total) = 0.30422E-01 rms(broyden)= 0.30410E-01 rms(prec ) = 0.54927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 2.4696 2.4696 0.9494 1.1527 1.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3110.88245357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10576928 PAW double counting = 5922.14550676 -5860.72947421 entropy T*S EENTRO = 0.01754391 eigenvalues EBANDS = -571.51083691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30787272 eV energy without entropy = -90.32541662 energy(sigma->0) = -90.31372069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4617227E-02 (-0.1272239E-02) number of electron 49.9999987 magnetization augmentation part 2.0670728 magnetization Broyden mixing: rms(total) = 0.16664E-01 rms(broyden)= 0.16655E-01 rms(prec ) = 0.31859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 2.6396 2.2724 0.9572 1.2569 1.1571 1.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3112.78245710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03497719 PAW double counting = 5833.90681152 -5772.44395824 entropy T*S EENTRO = 0.01723113 eigenvalues EBANDS = -569.59116648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31248994 eV energy without entropy = -90.32972108 energy(sigma->0) = -90.31823365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1767691E-02 (-0.2273887E-03) number of electron 49.9999987 magnetization augmentation part 2.0663438 magnetization Broyden mixing: rms(total) = 0.11894E-01 rms(broyden)= 0.11894E-01 rms(prec ) = 0.22709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7054 3.2573 2.6367 1.5558 0.9570 1.2228 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3115.06525789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11892088 PAW double counting = 5854.33621904 -5792.87493647 entropy T*S EENTRO = 0.01679588 eigenvalues EBANDS = -567.39207110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31425763 eV energy without entropy = -90.33105352 energy(sigma->0) = -90.31985626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.4795692E-02 (-0.3616541E-03) number of electron 49.9999987 magnetization augmentation part 2.0631192 magnetization Broyden mixing: rms(total) = 0.74352E-02 rms(broyden)= 0.74273E-02 rms(prec ) = 0.12327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6728 3.5889 2.5349 2.0441 0.9216 1.1031 1.1031 1.0435 1.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3117.32824556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15107937 PAW double counting = 5856.15348814 -5794.68822468 entropy T*S EENTRO = 0.01604252 eigenvalues EBANDS = -565.16926515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31905333 eV energy without entropy = -90.33509584 energy(sigma->0) = -90.32440083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1419087E-02 (-0.5209483E-04) number of electron 49.9999987 magnetization augmentation part 2.0639739 magnetization Broyden mixing: rms(total) = 0.53404E-02 rms(broyden)= 0.53400E-02 rms(prec ) = 0.90048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 4.1583 2.4676 2.4676 1.1768 1.1768 0.9939 0.9062 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3117.70001674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15687222 PAW double counting = 5857.93614914 -5796.46867330 entropy T*S EENTRO = 0.01603893 eigenvalues EBANDS = -564.80691470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32047241 eV energy without entropy = -90.33651134 energy(sigma->0) = -90.32581872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3057049E-02 (-0.8917276E-04) number of electron 49.9999987 magnetization augmentation part 2.0633060 magnetization Broyden mixing: rms(total) = 0.41439E-02 rms(broyden)= 0.41410E-02 rms(prec ) = 0.61682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8419 5.6300 2.6938 2.2966 1.6277 1.0704 1.0704 1.1040 1.1040 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.32022423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17227981 PAW double counting = 5865.12112284 -5803.65815515 entropy T*S EENTRO = 0.01614681 eigenvalues EBANDS = -564.20077158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32352946 eV energy without entropy = -90.33967627 energy(sigma->0) = -90.32891173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1369628E-02 (-0.2227406E-04) number of electron 49.9999987 magnetization augmentation part 2.0641214 magnetization Broyden mixing: rms(total) = 0.31680E-02 rms(broyden)= 0.31673E-02 rms(prec ) = 0.44645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8365 5.9204 2.7394 2.5801 1.6858 1.0521 1.0521 1.1145 1.1145 1.0788 0.8652 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.22282010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15589443 PAW double counting = 5858.73978510 -5797.27505533 entropy T*S EENTRO = 0.01608117 eigenvalues EBANDS = -564.28485640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32489909 eV energy without entropy = -90.34098026 energy(sigma->0) = -90.33025948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.8449051E-03 (-0.1712221E-04) number of electron 49.9999987 magnetization augmentation part 2.0643909 magnetization Broyden mixing: rms(total) = 0.13253E-02 rms(broyden)= 0.13231E-02 rms(prec ) = 0.21116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8181 6.1731 2.7389 2.5208 1.7271 1.1170 1.1170 1.1499 1.1499 1.1240 1.1240 0.9379 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.25363931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15507234 PAW double counting = 5859.35683863 -5797.89186672 entropy T*S EENTRO = 0.01591171 eigenvalues EBANDS = -564.25413268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32574399 eV energy without entropy = -90.34165570 energy(sigma->0) = -90.33104790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.5308757E-03 (-0.1108405E-04) number of electron 49.9999987 magnetization augmentation part 2.0642147 magnetization Broyden mixing: rms(total) = 0.15242E-02 rms(broyden)= 0.15234E-02 rms(prec ) = 0.19841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 7.3289 3.6170 2.6155 2.1633 1.0625 1.0625 1.4181 1.0945 1.0945 0.9786 0.9786 0.9102 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.17981089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15106606 PAW double counting = 5859.20118690 -5797.73649935 entropy T*S EENTRO = 0.01590526 eigenvalues EBANDS = -564.32419488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32627487 eV energy without entropy = -90.34218013 energy(sigma->0) = -90.33157662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1669165E-03 (-0.1266109E-05) number of electron 49.9999987 magnetization augmentation part 2.0642447 magnetization Broyden mixing: rms(total) = 0.13016E-02 rms(broyden)= 0.13016E-02 rms(prec ) = 0.16293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9062 7.4396 3.7607 2.6083 2.2164 1.5486 1.0495 1.0495 1.0296 1.0296 1.1063 1.1063 0.9012 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.16502309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14943051 PAW double counting = 5859.07090400 -5797.60614241 entropy T*S EENTRO = 0.01590439 eigenvalues EBANDS = -564.33758723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32644179 eV energy without entropy = -90.34234618 energy(sigma->0) = -90.33174325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 527 total energy-change (2. order) :-0.8495874E-04 (-0.2417850E-05) number of electron 49.9999987 magnetization augmentation part 2.0643082 magnetization Broyden mixing: rms(total) = 0.49902E-03 rms(broyden)= 0.49819E-03 rms(prec ) = 0.64319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9171 7.5030 4.0962 2.5584 2.5584 1.7897 1.1415 1.1415 1.0159 1.0159 1.1137 1.1137 1.0053 1.0053 0.9062 0.7920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.15099813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14896487 PAW double counting = 5859.01096539 -5797.54607534 entropy T*S EENTRO = 0.01591796 eigenvalues EBANDS = -564.35137353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32652675 eV energy without entropy = -90.34244470 energy(sigma->0) = -90.33183273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.5421764E-04 (-0.8396822E-06) number of electron 49.9999987 magnetization augmentation part 2.0642346 magnetization Broyden mixing: rms(total) = 0.32706E-03 rms(broyden)= 0.32688E-03 rms(prec ) = 0.42000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 7.7792 4.3874 2.6453 2.6453 1.9512 1.5397 1.1132 1.1132 0.9929 0.9929 0.9048 0.9048 1.0607 1.0607 0.9533 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.14948514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14917739 PAW double counting = 5859.20506804 -5797.74035499 entropy T*S EENTRO = 0.01592064 eigenvalues EBANDS = -564.35297893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32658096 eV energy without entropy = -90.34250161 energy(sigma->0) = -90.33188784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1908393E-04 (-0.3994528E-06) number of electron 49.9999987 magnetization augmentation part 2.0642248 magnetization Broyden mixing: rms(total) = 0.43474E-03 rms(broyden)= 0.43465E-03 rms(prec ) = 0.54458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9820 7.9201 4.8367 2.7830 2.7830 2.1940 1.8463 1.1160 1.1160 1.0304 1.0304 1.1245 1.1245 1.0489 1.0489 0.9347 0.8782 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.15278566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14943147 PAW double counting = 5859.38054837 -5797.91585032 entropy T*S EENTRO = 0.01593204 eigenvalues EBANDS = -564.34994799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32660005 eV energy without entropy = -90.34253209 energy(sigma->0) = -90.33191073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.8778712E-05 (-0.1911604E-06) number of electron 49.9999987 magnetization augmentation part 2.0642248 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.91092084 -Hartree energ DENC = -3118.15505844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14962083 PAW double counting = 5859.38893299 -5797.92422874 entropy T*S EENTRO = 0.01592327 eigenvalues EBANDS = -564.34787077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32660883 eV energy without entropy = -90.34253210 energy(sigma->0) = -90.33191658 -------------------------------------------------------------------------------------------------------- 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 -79.6418 2 -79.5072 3 -79.6663 4 -79.5738 5 -93.0828 6 -92.9552 7 -93.1767 8 -93.3394 9 -39.6559 10 -39.5982 11 -39.6197 12 -39.5761 13 -39.6788 14 -39.6707 15 -40.6915 16 -39.6610 17 -39.6980 18 -41.1056 E-fermi : -5.6119 XC(G=0): -2.5674 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2727 2.00000 2 -23.7581 2.00000 3 -23.6716 2.00000 4 -23.1035 2.00000 5 -14.3283 2.00000 6 -13.1028 2.00000 7 -12.9980 2.00000 8 -11.2568 2.00000 9 -10.7164 2.00000 10 -9.9651 2.00000 11 -9.5633 2.00000 12 -9.2367 2.00000 13 -9.1447 2.00000 14 -8.8935 2.00000 15 -8.4548 2.00000 16 -8.3981 2.00000 17 -8.0208 2.00000 18 -7.4913 2.00000 19 -7.4343 2.00000 20 -7.0336 2.00000 21 -6.9291 2.00000 22 -6.4413 2.00000 23 -6.1516 2.00091 24 -6.0168 2.01477 25 -5.7748 1.98724 26 0.0017 0.00000 27 0.2727 0.00000 28 0.4626 0.00000 29 0.6722 0.00000 30 0.8065 0.00000 31 1.3112 0.00000 32 1.3977 0.00000 33 1.5000 0.00000 34 1.5696 0.00000 35 1.6917 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.7587 2.00000 3 -23.6721 2.00000 4 -23.1041 2.00000 5 -14.3285 2.00000 6 -13.1032 2.00000 7 -12.9983 2.00000 8 -11.2573 2.00000 9 -10.7166 2.00000 10 -9.9645 2.00000 11 -9.5646 2.00000 12 -9.2373 2.00000 13 -9.1456 2.00000 14 -8.8933 2.00000 15 -8.4555 2.00000 16 -8.3985 2.00000 17 -8.0212 2.00000 18 -7.4921 2.00000 19 -7.4352 2.00000 20 -7.0346 2.00000 21 -6.9301 2.00000 22 -6.4417 2.00000 23 -6.1517 2.00091 24 -6.0180 2.01448 25 -5.7777 1.99425 26 0.1737 0.00000 27 0.2863 0.00000 28 0.4317 0.00000 29 0.6612 0.00000 30 0.7865 0.00000 31 1.0107 0.00000 32 1.3686 0.00000 33 1.4329 0.00000 34 1.5595 0.00000 35 1.7521 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.7586 2.00000 3 -23.6722 2.00000 4 -23.1040 2.00000 5 -14.3271 2.00000 6 -13.1073 2.00000 7 -12.9984 2.00000 8 -11.2485 2.00000 9 -10.7129 2.00000 10 -9.9767 2.00000 11 -9.5698 2.00000 12 -9.2462 2.00000 13 -9.1445 2.00000 14 -8.8939 2.00000 15 -8.4559 2.00000 16 -8.3703 2.00000 17 -8.0336 2.00000 18 -7.4837 2.00000 19 -7.4290 2.00000 20 -7.0399 2.00000 21 -6.9258 2.00000 22 -6.4477 2.00000 23 -6.1593 2.00075 24 -6.0280 2.01222 25 -5.7700 1.97509 26 0.1037 0.00000 27 0.3418 0.00000 28 0.5173 0.00000 29 0.5808 0.00000 30 0.9423 0.00000 31 1.2281 0.00000 32 1.2812 0.00000 33 1.4097 0.00000 34 1.6100 0.00000 35 1.6790 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2731 2.00000 2 -23.7587 2.00000 3 -23.6721 2.00000 4 -23.1040 2.00000 5 -14.3285 2.00000 6 -13.1031 2.00000 7 -12.9982 2.00000 8 -11.2572 2.00000 9 -10.7168 2.00000 10 -9.9654 2.00000 11 -9.5637 2.00000 12 -9.2372 2.00000 13 -9.1460 2.00000 14 -8.8937 2.00000 15 -8.4540 2.00000 16 -8.3985 2.00000 17 -8.0221 2.00000 18 -7.4921 2.00000 19 -7.4352 2.00000 20 -7.0348 2.00000 21 -6.9278 2.00000 22 -6.4421 2.00000 23 -6.1542 2.00086 24 -6.0174 2.01461 25 -5.7765 1.99145 26 0.1603 0.00000 27 0.2645 0.00000 28 0.5021 0.00000 29 0.6159 0.00000 30 0.8177 0.00000 31 0.8748 0.00000 32 1.3726 0.00000 33 1.5273 0.00000 34 1.6849 0.00000 35 1.7214 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.7587 2.00000 3 -23.6721 2.00000 4 -23.1040 2.00000 5 -14.3271 2.00000 6 -13.1074 2.00000 7 -12.9984 2.00000 8 -11.2484 2.00000 9 -10.7124 2.00000 10 -9.9759 2.00000 11 -9.5705 2.00000 12 -9.2464 2.00000 13 -9.1450 2.00000 14 -8.8933 2.00000 15 -8.4560 2.00000 16 -8.3701 2.00000 17 -8.0336 2.00000 18 -7.4835 2.00000 19 -7.4294 2.00000 20 -7.0401 2.00000 21 -6.9263 2.00000 22 -6.4469 2.00000 23 -6.1590 2.00076 24 -6.0281 2.01221 25 -5.7723 1.98096 26 0.2817 0.00000 27 0.3527 0.00000 28 0.5579 0.00000 29 0.6131 0.00000 30 0.8653 0.00000 31 0.9451 0.00000 32 1.3234 0.00000 33 1.4102 0.00000 34 1.4826 0.00000 35 1.6108 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2729 2.00000 2 -23.7587 2.00000 3 -23.6722 2.00000 4 -23.1039 2.00000 5 -14.3271 2.00000 6 -13.1073 2.00000 7 -12.9983 2.00000 8 -11.2485 2.00000 9 -10.7126 2.00000 10 -9.9768 2.00000 11 -9.5697 2.00000 12 -9.2463 2.00000 13 -9.1456 2.00000 14 -8.8938 2.00000 15 -8.4546 2.00000 16 -8.3702 2.00000 17 -8.0344 2.00000 18 -7.4836 2.00000 19 -7.4291 2.00000 20 -7.0400 2.00000 21 -6.9237 2.00000 22 -6.4475 2.00000 23 -6.1609 2.00072 24 -6.0278 2.01227 25 -5.7710 1.97784 26 0.2331 0.00000 27 0.3841 0.00000 28 0.4698 0.00000 29 0.6147 0.00000 30 0.9425 0.00000 31 0.9898 0.00000 32 1.2486 0.00000 33 1.4114 0.00000 34 1.5867 0.00000 35 1.6570 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.7585 2.00000 3 -23.6721 2.00000 4 -23.1041 2.00000 5 -14.3285 2.00000 6 -13.1032 2.00000 7 -12.9983 2.00000 8 -11.2573 2.00000 9 -10.7164 2.00000 10 -9.9645 2.00000 11 -9.5644 2.00000 12 -9.2373 2.00000 13 -9.1467 2.00000 14 -8.8932 2.00000 15 -8.4541 2.00000 16 -8.3984 2.00000 17 -8.0219 2.00000 18 -7.4921 2.00000 19 -7.4356 2.00000 20 -7.0350 2.00000 21 -6.9282 2.00000 22 -6.4417 2.00000 23 -6.1533 2.00088 24 -6.0176 2.01456 25 -5.7788 1.99668 26 0.2133 0.00000 27 0.3059 0.00000 28 0.5425 0.00000 29 0.6768 0.00000 30 0.8127 0.00000 31 0.9609 0.00000 32 1.2470 0.00000 33 1.4064 0.00000 34 1.4815 0.00000 35 1.6365 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2725 2.00000 2 -23.7583 2.00000 3 -23.6718 2.00000 4 -23.1036 2.00000 5 -14.3270 2.00000 6 -13.1071 2.00000 7 -12.9981 2.00000 8 -11.2480 2.00000 9 -10.7119 2.00000 10 -9.9756 2.00000 11 -9.5702 2.00000 12 -9.2461 2.00000 13 -9.1458 2.00000 14 -8.8927 2.00000 15 -8.4543 2.00000 16 -8.3698 2.00000 17 -8.0338 2.00000 18 -7.4830 2.00000 19 -7.4288 2.00000 20 -7.0397 2.00000 21 -6.9239 2.00000 22 -6.4464 2.00000 23 -6.1600 2.00074 24 -6.0271 2.01241 25 -5.7728 1.98243 26 0.3310 0.00000 27 0.3882 0.00000 28 0.5591 0.00000 29 0.6073 0.00000 30 0.9638 0.00000 31 1.0407 0.00000 32 1.2378 0.00000 33 1.2878 0.00000 34 1.5259 0.00000 35 1.5798 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 13.671 -16.751 -0.046 -0.020 0.006 0.057 0.025 -0.007 -16.751 20.553 0.058 0.026 -0.007 -0.073 -0.032 0.009 -0.046 0.058 -10.245 0.014 -0.040 12.654 -0.019 0.054 -0.020 0.026 0.014 -10.243 0.062 -0.019 12.652 -0.083 0.006 -0.007 -0.040 0.062 -10.330 0.054 -0.083 12.768 0.057 -0.073 12.654 -0.019 0.054 -15.549 0.025 -0.073 0.025 -0.032 -0.019 12.652 -0.083 0.025 -15.546 0.112 -0.007 0.009 0.054 -0.083 12.768 -0.073 0.112 -15.702 total augmentation occupancy for first ion, spin component: 1 3.010 0.573 0.162 0.069 -0.019 0.066 0.028 -0.008 0.573 0.140 0.148 0.066 -0.019 0.030 0.013 -0.004 0.162 0.148 2.280 -0.032 0.082 0.288 -0.020 0.056 0.069 0.066 -0.032 2.290 -0.117 -0.020 0.288 -0.084 -0.019 -0.019 0.082 -0.117 2.450 0.056 -0.084 0.404 0.066 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016 0.028 0.013 -0.020 0.288 -0.084 -0.006 0.042 -0.024 -0.008 -0.004 0.056 -0.084 0.404 0.016 -0.024 0.075 ------------------------ 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 34.39795 1297.99708 -183.48625 -61.66221 -90.00714 -743.88033 Hartree 771.55134 1720.16065 626.44964 -51.00050 -59.69033 -488.35983 E(xc) -204.74500 -204.01477 -205.00431 -0.13042 -0.21148 -0.66558 Local -1385.71644 -3574.95502 -1031.97723 112.62505 145.89242 1209.93702 n-local 12.72524 14.40081 16.21749 1.38692 0.62258 -0.06755 augment 7.91299 6.91099 7.78929 -0.19836 0.05322 0.75472 Kinetic 753.38340 734.02601 757.64422 -3.78704 3.77031 23.99762 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9574531 2.0588141 -4.8341010 -2.7665735 0.4295786 1.7160638 in kB -4.7383643 3.2985852 -7.7450870 -4.4325413 0.6882611 2.7494385 external PRESSURE = -3.0616220 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 ----------------------------------------------------------------------------------------------- -.422E+02 0.200E+03 0.665E+02 0.444E+02 -.219E+03 -.747E+02 -.241E+01 0.185E+02 0.829E+01 -.639E-04 -.851E-03 0.213E-04 -.114E+03 -.350E+02 0.162E+03 0.113E+03 0.351E+02 -.178E+03 0.155E+01 -.454E+00 0.159E+02 0.101E-03 0.147E-03 0.404E-03 0.704E+02 0.684E+02 -.197E+03 -.655E+02 -.744E+02 0.217E+03 -.497E+01 0.621E+01 -.199E+02 -.114E-03 -.286E-03 0.954E-03 0.962E+02 -.135E+03 -.190E+01 -.105E+03 0.141E+03 -.538E+01 0.937E+01 -.585E+01 0.745E+01 -.129E-03 0.503E-03 0.537E-03 0.116E+03 0.145E+03 -.109E+02 -.119E+03 -.147E+03 0.107E+02 0.290E+01 0.171E+01 0.761E-01 0.200E-03 0.558E-03 0.656E-03 -.174E+03 0.777E+02 0.439E+02 0.177E+03 -.770E+02 -.439E+02 -.301E+01 -.770E+00 -.579E-01 0.328E-04 -.147E-02 0.472E-03 0.108E+03 -.858E+02 -.138E+03 -.110E+03 0.870E+02 0.140E+03 0.199E+01 -.109E+01 -.300E+01 -.242E-03 -.121E-02 0.886E-03 -.686E+02 -.168E+03 0.620E+02 0.756E+02 0.167E+03 -.635E+02 -.719E+01 0.456E+00 0.194E+01 0.862E-04 0.146E-02 0.666E-04 0.110E+02 0.425E+02 -.278E+02 -.111E+02 -.451E+02 0.296E+02 0.908E-01 0.262E+01 -.184E+01 -.326E-04 -.639E-05 0.329E-04 0.462E+02 0.151E+02 0.276E+02 -.487E+02 -.150E+02 -.296E+02 0.244E+01 -.144E+00 0.200E+01 0.609E-06 -.210E-04 0.605E-04 -.318E+02 0.217E+02 0.415E+02 0.332E+02 -.231E+02 -.442E+02 -.131E+01 0.104E+01 0.277E+01 0.154E-04 -.931E-04 -.513E-05 -.471E+02 0.616E+01 -.294E+02 0.493E+02 -.603E+01 0.319E+02 -.202E+01 -.270E+00 -.245E+01 0.339E-04 -.448E-04 0.689E-04 0.513E+02 -.145E+02 -.114E+02 -.542E+02 0.150E+02 0.113E+02 0.310E+01 -.517E+00 0.127E+00 -.190E-04 -.216E-04 0.104E-03 -.601E+01 -.230E+02 -.490E+02 0.724E+01 0.241E+02 0.516E+02 -.120E+01 -.115E+01 -.269E+01 -.554E-04 -.203E-04 0.514E-04 0.372E+01 -.389E+02 0.266E+02 -.220E+01 0.421E+02 -.296E+02 -.201E+01 -.270E+01 0.324E+01 -.116E-04 0.750E-04 0.372E-04 -.816E+01 -.289E+02 0.458E+02 0.784E+01 0.301E+02 -.482E+02 -.307E+00 -.108E+01 0.284E+01 -.409E-04 0.140E-03 -.244E-04 -.391E+02 -.336E+02 -.188E+02 0.410E+02 0.351E+02 0.205E+02 -.208E+01 -.154E+01 -.176E+01 -.363E-04 0.744E-04 0.289E-04 0.310E+02 -.319E+02 -.146E+01 -.334E+02 0.304E+02 0.418E+01 0.254E+01 0.245E+01 -.332E+01 -.889E-05 0.217E-03 -.232E-04 ----------------------------------------------------------------------------------------------- 0.252E+01 -.174E+02 -.966E+01 -.142E-13 -.284E-13 -.249E-13 -.251E+01 0.174E+02 0.966E+01 -.284E-03 -.857E-03 0.433E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69711 2.23584 4.89415 -0.138935 -0.143934 0.043616 5.44104 4.70123 4.08660 0.451459 -0.374685 -0.256926 3.25636 3.53449 6.79458 -0.035343 0.164907 0.116549 3.64908 5.85755 5.46247 0.107852 -0.291264 0.169677 3.31057 2.24350 5.78179 -0.011295 -0.124437 -0.091293 5.94333 3.20057 4.44318 0.142192 -0.023326 -0.010502 2.95162 5.15432 6.78942 0.242192 0.070008 -0.307103 4.98682 6.20834 4.47817 -0.120314 -0.323822 0.418443 3.27081 1.02342 6.62815 0.038723 -0.022653 -0.044189 2.15908 2.31164 4.84209 -0.037277 -0.038886 -0.034004 6.54873 2.69618 3.19057 0.058748 -0.282995 0.031793 6.88806 3.31233 5.57814 0.217956 -0.136928 0.099763 1.47907 5.40154 6.72071 0.124250 -0.026513 -0.068156 3.52199 5.70351 8.05347 0.021822 0.007780 -0.113500 3.67293 7.91172 4.30646 -0.494938 0.461558 0.191109 5.05597 6.79385 3.08672 -0.629302 0.109431 0.452339 5.97256 6.94290 5.32845 -0.119580 -0.032345 0.007429 3.29575 7.49225 4.84546 0.181790 1.008105 -0.605043 ----------------------------------------------------------------------------------- total drift: 0.013464 0.009767 -0.000470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3266088257 eV energy without entropy= -90.3425320971 energy(sigma->0) = -90.33191658 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.236 2.998 0.005 4.239 3 1.238 2.970 0.005 4.213 4 1.235 2.965 0.004 4.205 5 0.673 0.959 0.306 1.938 6 0.674 0.973 0.320 1.967 7 0.670 0.945 0.299 1.913 8 0.667 0.926 0.298 1.890 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.160 16 0.149 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.089 User time (sec): 160.137 System time (sec): 0.952 Elapsed time (sec): 161.251 Maximum memory used (kb): 893780. Average memory used (kb): N/A Minor page faults: 174141 Major page faults: 0 Voluntary context switches: 2800