vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:10:30 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 0.466 0.262 0.491- 5 1.64 6 1.64 2 0.555 0.505 0.427- 6 1.64 8 1.65 3 0.285 0.348 0.675- 7 1.64 5 1.64 4 0.242 0.580 0.554- 18 0.97 7 1.66 5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64 7 0.243 0.504 0.700- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.580 0.666 0.401- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.344 0.105 0.647- 5 1.48 10 0.218 0.214 0.466- 5 1.49 11 0.648 0.291 0.318- 6 1.50 12 0.701 0.341 0.556- 6 1.50 13 0.106 0.510 0.761- 7 1.49 14 0.343 0.562 0.793- 7 1.49 15 0.455 0.738 0.436- 8 1.49 16 0.614 0.690 0.257- 8 1.49 17 0.693 0.716 0.484- 8 1.49 18 0.195 0.665 0.548- 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) 0.465744970 0.261574770 0.491408060 0.555079050 0.505253050 0.426969300 0.285137880 0.347534650 0.675035370 0.241539020 0.579990840 0.553511120 0.325150800 0.229416060 0.568503830 0.597455170 0.348310010 0.447284130 0.242831640 0.503588510 0.700322380 0.580082870 0.665969000 0.400643360 0.343531420 0.105339500 0.646990010 0.217618120 0.214499200 0.466421420 0.648038030 0.290559220 0.318222430 0.701198570 0.340634560 0.555908790 0.106471580 0.509753700 0.761018550 0.343395440 0.561509350 0.793474570 0.454872610 0.737961010 0.436054220 0.614159590 0.689675860 0.257164270 0.693085610 0.716145880 0.484333730 0.194693600 0.664802660 0.547792710 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) 0.46574497 0.26157477 0.49140806 0.55507905 0.50525305 0.42696930 0.28513788 0.34753465 0.67503537 0.24153902 0.57999084 0.55351112 0.32515080 0.22941606 0.56850383 0.59745517 0.34831001 0.44728413 0.24283164 0.50358851 0.70032238 0.58008287 0.66596900 0.40064336 0.34353142 0.10533950 0.64699001 0.21761812 0.21449920 0.46642142 0.64803803 0.29055922 0.31822243 0.70119857 0.34063456 0.55590879 0.10647158 0.50975370 0.76101855 0.34339544 0.56150935 0.79347457 0.45487261 0.73796101 0.43605422 0.61415959 0.68967586 0.25716427 0.69308561 0.71614588 0.48433373 0.19469360 0.66480266 0.54779271 position of ions in cartesian coordinates (Angst): 4.65744970 2.61574770 4.91408060 5.55079050 5.05253050 4.26969300 2.85137880 3.47534650 6.75035370 2.41539020 5.79990840 5.53511120 3.25150800 2.29416060 5.68503830 5.97455170 3.48310010 4.47284130 2.42831640 5.03588510 7.00322380 5.80082870 6.65969000 4.00643360 3.43531420 1.05339500 6.46990010 2.17618120 2.14499200 4.66421420 6.48038030 2.90559220 3.18222430 7.01198570 3.40634560 5.55908790 1.06471580 5.09753700 7.61018550 3.43395440 5.61509350 7.93474570 4.54872610 7.37961010 4.36054220 6.14159590 6.89675860 2.57164270 6.93085610 7.16145880 4.84333730 1.94693600 6.64802660 5.47792710 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4065 (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 : 624 total energy-change (2. order) : 0.3667500E+03 (-0.1429510E+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 = 880.96263819 -Hartree energ DENC = -2675.29550599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78031852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00845378 eigenvalues EBANDS = -271.43068110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.75004139 eV energy without entropy = 366.74158761 energy(sigma->0) = 366.74722347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3657682E+03 (-0.3545535E+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 = 880.96263819 -Hartree energ DENC = -2675.29550599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78031852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00336047 eigenvalues EBANDS = -637.19382995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.98179924 eV energy without entropy = 0.97843876 energy(sigma->0) = 0.98067908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9690223E+02 (-0.9661018E+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 = 880.96263819 -Hartree energ DENC = -2675.29550599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78031852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02427532 eigenvalues EBANDS = -734.11697617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92043214 eV energy without entropy = -95.94470746 energy(sigma->0) = -95.92852392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4366717E+01 (-0.4357150E+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 = 880.96263819 -Hartree energ DENC = -2675.29550599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78031852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02720966 eigenvalues EBANDS = -738.48662769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28714931 eV energy without entropy = -100.31435898 energy(sigma->0) = -100.29621920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8723743E-01 (-0.8720898E-01) number of electron 49.9999899 magnetization augmentation part 2.6832770 magnetization Broyden mixing: rms(total) = 0.22296E+01 rms(broyden)= 0.22285E+01 rms(prec ) = 0.27434E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2675.29550599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78031852 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02712353 eigenvalues EBANDS = -738.57377898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37438674 eV energy without entropy = -100.40151027 energy(sigma->0) = -100.38342792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8699834E+01 (-0.3119121E+01) number of electron 49.9999912 magnetization augmentation part 2.1190174 magnetization Broyden mixing: rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2779.44152500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54596067 PAW double counting = 3110.28972260 -3048.71802785 entropy T*S EENTRO = 0.02624366 eigenvalues EBANDS = -630.97471670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67455324 eV energy without entropy = -91.70079690 energy(sigma->0) = -91.68330113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8484491E+00 (-0.1831839E+00) number of electron 49.9999914 magnetization augmentation part 2.0343444 magnetization Broyden mixing: rms(total) = 0.48510E+00 rms(broyden)= 0.48501E+00 rms(prec ) = 0.59694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 1.1240 1.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2806.04806963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64604630 PAW double counting = 4728.83794011 -4667.38416382 entropy T*S EENTRO = 0.02665002 eigenvalues EBANDS = -605.50229647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82610410 eV energy without entropy = -90.85275412 energy(sigma->0) = -90.83498744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4061959E+00 (-0.5477882E-01) number of electron 49.9999914 magnetization augmentation part 2.0534894 magnetization Broyden mixing: rms(total) = 0.18067E+00 rms(broyden)= 0.18061E+00 rms(prec ) = 0.25102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.0747 1.0587 1.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2821.76403422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90999276 PAW double counting = 5441.93903530 -5380.49525109 entropy T*S EENTRO = 0.02594269 eigenvalues EBANDS = -590.63338304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41990821 eV energy without entropy = -90.44585090 energy(sigma->0) = -90.42855577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9156603E-01 (-0.1458688E-01) number of electron 49.9999913 magnetization augmentation part 2.0632346 magnetization Broyden mixing: rms(total) = 0.62455E-01 rms(broyden)= 0.62337E-01 rms(prec ) = 0.11650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.2647 1.1151 1.1151 0.7632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2835.47486297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79138457 PAW double counting = 5741.08690365 -5679.68773019 entropy T*S EENTRO = 0.02634274 eigenvalues EBANDS = -577.66816937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32834218 eV energy without entropy = -90.35468492 energy(sigma->0) = -90.33712310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1805923E-01 (-0.4470932E-02) number of electron 49.9999914 magnetization augmentation part 2.0553585 magnetization Broyden mixing: rms(total) = 0.36491E-01 rms(broyden)= 0.36478E-01 rms(prec ) = 0.73447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 2.2102 1.5915 1.0279 1.0279 0.7541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2842.55367914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14605625 PAW double counting = 5806.69391665 -5745.31982425 entropy T*S EENTRO = 0.02448226 eigenvalues EBANDS = -570.89902409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31028295 eV energy without entropy = -90.33476520 energy(sigma->0) = -90.31844370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1666203E-02 (-0.1538998E-02) number of electron 49.9999914 magnetization augmentation part 2.0492177 magnetization Broyden mixing: rms(total) = 0.26383E-01 rms(broyden)= 0.26347E-01 rms(prec ) = 0.53147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.3402 2.3402 1.0468 1.0468 0.7841 0.7841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2847.14982314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27533116 PAW double counting = 5778.47480236 -5717.08564249 entropy T*S EENTRO = 0.02413251 eigenvalues EBANDS = -566.44853894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31194915 eV energy without entropy = -90.33608166 energy(sigma->0) = -90.31999332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2630881E-02 (-0.3526913E-03) number of electron 49.9999914 magnetization augmentation part 2.0514488 magnetization Broyden mixing: rms(total) = 0.14474E-01 rms(broyden)= 0.14421E-01 rms(prec ) = 0.32412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.5476 2.5476 1.1724 1.1724 0.9800 0.7263 0.7263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2850.07192207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33507809 PAW double counting = 5745.23890782 -5683.82577989 entropy T*S EENTRO = 0.02467768 eigenvalues EBANDS = -563.61333106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31458003 eV energy without entropy = -90.33925771 energy(sigma->0) = -90.32280592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3334025E-02 (-0.3041729E-03) number of electron 49.9999914 magnetization augmentation part 2.0536121 magnetization Broyden mixing: rms(total) = 0.11635E-01 rms(broyden)= 0.11617E-01 rms(prec ) = 0.21927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 2.8665 2.4516 1.5018 1.1253 1.1253 0.9389 0.7121 0.7121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2851.66947472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35417860 PAW double counting = 5730.60553405 -5669.17739169 entropy T*S EENTRO = 0.02416728 eigenvalues EBANDS = -562.05271697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31791405 eV energy without entropy = -90.34208133 energy(sigma->0) = -90.32596981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.3464926E-02 (-0.1674025E-03) number of electron 49.9999914 magnetization augmentation part 2.0520890 magnetization Broyden mixing: rms(total) = 0.53467E-02 rms(broyden)= 0.53301E-02 rms(prec ) = 0.12057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6223 4.3828 2.5020 2.1614 1.1271 1.1271 0.9823 0.9213 0.6982 0.6982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2853.40664085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39656909 PAW double counting = 5734.72072962 -5673.29546468 entropy T*S EENTRO = 0.02437335 eigenvalues EBANDS = -560.35873489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32137898 eV energy without entropy = -90.34575233 energy(sigma->0) = -90.32950343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2786380E-02 (-0.7716874E-04) number of electron 49.9999914 magnetization augmentation part 2.0510855 magnetization Broyden mixing: rms(total) = 0.48114E-02 rms(broyden)= 0.48066E-02 rms(prec ) = 0.80005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6216 4.5655 2.5975 2.3205 1.1470 1.1470 1.0491 1.0491 0.9352 0.7023 0.7023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.21248252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39854181 PAW double counting = 5731.95619967 -5670.52943742 entropy T*S EENTRO = 0.02422510 eigenvalues EBANDS = -559.55900138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32416536 eV energy without entropy = -90.34839046 energy(sigma->0) = -90.33224039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2035524E-02 (-0.4540180E-04) number of electron 49.9999914 magnetization augmentation part 2.0522432 magnetization Broyden mixing: rms(total) = 0.32402E-02 rms(broyden)= 0.32337E-02 rms(prec ) = 0.57797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7415 5.7804 2.8073 2.3125 1.8637 1.1069 1.1069 0.9372 0.9372 0.9008 0.7018 0.7018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.29682809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39025398 PAW double counting = 5730.55390429 -5669.12563454 entropy T*S EENTRO = 0.02436036 eigenvalues EBANDS = -559.47004627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32620088 eV energy without entropy = -90.35056124 energy(sigma->0) = -90.33432100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1393348E-02 (-0.3122076E-04) number of electron 49.9999914 magnetization augmentation part 2.0525950 magnetization Broyden mixing: rms(total) = 0.37582E-02 rms(broyden)= 0.37557E-02 rms(prec ) = 0.49761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 5.9626 2.9803 2.2158 2.2158 1.1231 1.1231 0.8920 0.8920 0.9395 0.8565 0.6999 0.6999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.25252589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38002041 PAW double counting = 5728.28304363 -5666.85446684 entropy T*S EENTRO = 0.02426508 eigenvalues EBANDS = -559.50572000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32759423 eV energy without entropy = -90.35185931 energy(sigma->0) = -90.33568259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4365179E-03 (-0.9396229E-05) number of electron 49.9999914 magnetization augmentation part 2.0523974 magnetization Broyden mixing: rms(total) = 0.15372E-02 rms(broyden)= 0.15366E-02 rms(prec ) = 0.21474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 6.3305 3.2529 2.2728 2.1845 1.0786 1.0786 1.1682 1.1682 1.0997 0.7008 0.7008 0.8195 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.28121278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38047307 PAW double counting = 5730.41327514 -5668.98484468 entropy T*S EENTRO = 0.02425855 eigenvalues EBANDS = -559.47776944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32803075 eV energy without entropy = -90.35228930 energy(sigma->0) = -90.33611693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2846022E-03 (-0.1328277E-04) number of electron 49.9999914 magnetization augmentation part 2.0518632 magnetization Broyden mixing: rms(total) = 0.15092E-02 rms(broyden)= 0.15071E-02 rms(prec ) = 0.19649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7661 6.8139 3.5421 2.5189 2.2368 1.5030 0.9393 0.9393 1.0550 1.0550 0.9495 0.9495 0.7016 0.7016 0.8205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.32063471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38302065 PAW double counting = 5732.32535601 -5670.89735707 entropy T*S EENTRO = 0.02424577 eigenvalues EBANDS = -559.44073539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32831535 eV energy without entropy = -90.35256112 energy(sigma->0) = -90.33639727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1201105E-03 (-0.9669962E-06) number of electron 49.9999914 magnetization augmentation part 2.0518582 magnetization Broyden mixing: rms(total) = 0.12210E-02 rms(broyden)= 0.12210E-02 rms(prec ) = 0.15443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8219 7.2693 3.9075 2.4509 2.4509 1.7568 1.0909 1.0909 1.1453 1.1453 0.9934 0.9934 0.7013 0.7013 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.31887265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38312465 PAW double counting = 5732.22574344 -5670.79772128 entropy T*S EENTRO = 0.02424647 eigenvalues EBANDS = -559.44274547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32843546 eV energy without entropy = -90.35268193 energy(sigma->0) = -90.33651762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.8353745E-04 (-0.3559964E-05) number of electron 49.9999914 magnetization augmentation part 2.0518800 magnetization Broyden mixing: rms(total) = 0.44133E-03 rms(broyden)= 0.43971E-03 rms(prec ) = 0.60100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 7.4504 4.3592 2.5800 2.5800 1.9565 1.0753 1.0753 1.4025 1.1028 1.1028 0.7005 0.7005 0.9451 0.9451 0.8178 0.8178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.30741669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38261164 PAW double counting = 5731.14292595 -5669.71490213 entropy T*S EENTRO = 0.02424598 eigenvalues EBANDS = -559.45377313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32851900 eV energy without entropy = -90.35276498 energy(sigma->0) = -90.33660099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2870725E-04 (-0.4225730E-06) number of electron 49.9999914 magnetization augmentation part 2.0519221 magnetization Broyden mixing: rms(total) = 0.19295E-03 rms(broyden)= 0.19262E-03 rms(prec ) = 0.25818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 7.7137 4.6514 2.7564 2.5252 2.0359 1.5163 1.0790 1.0790 1.1067 1.1067 1.0009 1.0009 0.7007 0.7007 0.8872 0.8872 0.7859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.30180548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38234060 PAW double counting = 5730.68451546 -5669.25647759 entropy T*S EENTRO = 0.02425200 eigenvalues EBANDS = -559.45916209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32854771 eV energy without entropy = -90.35279971 energy(sigma->0) = -90.33663171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.7637344E-05 (-0.2100015E-06) number of electron 49.9999914 magnetization augmentation part 2.0519221 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.96263819 -Hartree energ DENC = -2854.29906626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38222968 PAW double counting = 5730.52622152 -5669.09813800 entropy T*S EENTRO = 0.02425353 eigenvalues EBANDS = -559.46184522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32855535 eV energy without entropy = -90.35280887 energy(sigma->0) = -90.33663985 -------------------------------------------------------------------------------------------------------- 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 -79.6406 2 -79.5704 3 -79.6203 4 -79.5874 5 -93.0550 6 -93.1016 7 -92.9381 8 -92.6594 9 -39.6174 10 -39.5759 11 -39.5544 12 -39.5268 13 -39.4738 14 -39.4722 15 -39.5972 16 -39.5926 17 -39.6190 18 -43.9829 E-fermi : -5.6825 XC(G=0): -2.6732 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1962 2.00000 2 -23.9325 2.00000 3 -23.5807 2.00000 4 -23.2757 2.00000 5 -14.1093 2.00000 6 -13.3806 2.00000 7 -12.4806 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-.540E+01 0.306E+02 0.131E+02 0.184E-02 -.305E-02 0.625E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65745 2.61575 4.91408 0.132254 0.006569 -0.062205 5.55079 5.05253 4.26969 0.130249 -0.070992 -0.046407 2.85138 3.47535 6.75035 -0.005469 -0.021464 -0.074121 2.41539 5.79991 5.53511 0.003287 0.051333 0.005420 3.25151 2.29416 5.68504 -0.022959 0.102335 -0.029201 5.97455 3.48310 4.47284 0.071475 0.066557 0.007131 2.42832 5.03589 7.00322 -0.143775 -0.011408 0.136873 5.80083 6.65969 4.00643 -0.036678 -0.114005 -0.015534 3.43531 1.05339 6.46990 0.001713 -0.120609 0.060583 2.17618 2.14499 4.66421 0.019651 0.010515 0.005128 6.48038 2.90559 3.18222 -0.076213 0.112004 0.194615 7.01199 3.40635 5.55909 -0.150472 -0.028330 -0.162324 1.06472 5.09754 7.61019 0.026944 -0.033733 0.016881 3.43395 5.61509 7.93475 0.040792 0.055641 -0.018161 4.54873 7.37961 4.36054 0.015484 0.063010 -0.014670 6.14160 6.89676 2.57164 -0.022605 -0.016722 -0.003273 6.93086 7.16146 4.84334 0.008787 -0.018313 0.044083 1.94694 6.64803 5.47793 0.007534 -0.032388 -0.044816 ----------------------------------------------------------------------------------- total drift: 0.007020 0.005569 -0.003545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3285553452 eV energy without entropy= -90.3528088737 energy(sigma->0) = -90.33663985 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.222 2 1.231 2.979 0.004 4.215 3 1.234 2.980 0.005 4.219 4 1.245 2.947 0.011 4.202 5 0.670 0.958 0.312 1.940 6 0.666 0.948 0.309 1.923 7 0.674 0.963 0.303 1.940 8 0.686 0.977 0.204 1.867 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.150 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.810 User time (sec): 160.010 System time (sec): 0.800 Elapsed time (sec): 161.296 Maximum memory used (kb): 890124. Average memory used (kb): N/A Minor page faults: 126492 Major page faults: 0 Voluntary context switches: 3985