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 00:15:16 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 0.468 0.232 0.486- 5 1.65 6 1.65 2 0.518 0.483 0.404- 6 1.63 8 1.66 3 0.324 0.360 0.678- 7 1.63 5 1.65 4 0.343 0.606 0.577- 18 0.97 7 1.66 5 0.330 0.231 0.577- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.584 0.338 0.438- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.279 0.516 0.701- 14 1.48 13 1.48 3 1.63 4 1.66 8 0.524 0.648 0.403- 16 1.48 17 1.50 15 1.50 2 1.66 9 0.329 0.109 0.663- 5 1.49 10 0.214 0.234 0.484- 5 1.49 11 0.650 0.281 0.317- 6 1.49 12 0.682 0.350 0.551- 6 1.49 13 0.132 0.530 0.698- 7 1.48 14 0.338 0.561 0.828- 7 1.48 15 0.398 0.730 0.393- 8 1.50 16 0.590 0.682 0.274- 8 1.48 17 0.606 0.696 0.519- 8 1.50 18 0.302 0.686 0.542- 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) 0.467609110 0.231618490 0.486002590 0.518012580 0.482666850 0.404323340 0.323568300 0.360450770 0.677793100 0.342733300 0.605656150 0.576827960 0.330269090 0.230505170 0.576760310 0.584353400 0.337701880 0.438145800 0.279300190 0.515834300 0.700586790 0.523998590 0.648160910 0.402943570 0.329105200 0.109077520 0.662606440 0.213842640 0.234214260 0.484172970 0.649970060 0.280557480 0.316776060 0.681626230 0.350435840 0.550821680 0.131764390 0.529981470 0.697978390 0.338414820 0.561313060 0.828084430 0.398298150 0.730188700 0.392524060 0.589885460 0.681948920 0.274438580 0.605564650 0.696053600 0.518718930 0.301769950 0.686152580 0.541553000 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) 0.46760911 0.23161849 0.48600259 0.51801258 0.48266685 0.40432334 0.32356830 0.36045077 0.67779310 0.34273330 0.60565615 0.57682796 0.33026909 0.23050517 0.57676031 0.58435340 0.33770188 0.43814580 0.27930019 0.51583430 0.70058679 0.52399859 0.64816091 0.40294357 0.32910520 0.10907752 0.66260644 0.21384264 0.23421426 0.48417297 0.64997006 0.28055748 0.31677606 0.68162623 0.35043584 0.55082168 0.13176439 0.52998147 0.69797839 0.33841482 0.56131306 0.82808443 0.39829815 0.73018870 0.39252406 0.58988546 0.68194892 0.27443858 0.60556465 0.69605360 0.51871893 0.30176995 0.68615258 0.54155300 position of ions in cartesian coordinates (Angst): 4.67609110 2.31618490 4.86002590 5.18012580 4.82666850 4.04323340 3.23568300 3.60450770 6.77793100 3.42733300 6.05656150 5.76827960 3.30269090 2.30505170 5.76760310 5.84353400 3.37701880 4.38145800 2.79300190 5.15834300 7.00586790 5.23998590 6.48160910 4.02943570 3.29105200 1.09077520 6.62606440 2.13842640 2.34214260 4.84172970 6.49970060 2.80557480 3.16776060 6.81626230 3.50435840 5.50821680 1.31764390 5.29981470 6.97978390 3.38414820 5.61313060 8.28084430 3.98298150 7.30188700 3.92524060 5.89885460 6.81948920 2.74438580 6.05564650 6.96053600 5.18718930 3.01769950 6.86152580 5.41553000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4060 (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) : 0.3709903E+03 (-0.1431654E+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 = 1057.78404988 -Hartree energ DENC = -2850.13589458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28200377 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00561877 eigenvalues EBANDS = -269.65902797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.99033032 eV energy without entropy = 370.99594909 energy(sigma->0) = 370.99220324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3665284E+03 (-0.3537207E+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 = 1057.78404988 -Hartree energ DENC = -2850.13589458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28200377 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00423022 eigenvalues EBANDS = -636.19725395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.46195334 eV energy without entropy = 4.45772311 energy(sigma->0) = 4.46054326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.9990721E+02 (-0.9959603E+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 = 1057.78404988 -Hartree energ DENC = -2850.13589458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28200377 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02350366 eigenvalues EBANDS = -736.12373563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44525490 eV energy without entropy = -95.46875856 energy(sigma->0) = -95.45308945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4355146E+01 (-0.4344828E+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 = 1057.78404988 -Hartree energ DENC = -2850.13589458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28200377 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03437182 eigenvalues EBANDS = -740.48974944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.80040055 eV energy without entropy = -99.83477237 energy(sigma->0) = -99.81185782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8306723E-01 (-0.8303328E-01) number of electron 49.9999971 magnetization augmentation part 2.6717629 magnetization Broyden mixing: rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01 rms(prec ) = 0.27266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -2850.13589458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28200377 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03362761 eigenvalues EBANDS = -740.57207245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88346777 eV energy without entropy = -99.91709538 energy(sigma->0) = -99.89467698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) : 0.8491629E+01 (-0.2997679E+01) number of electron 49.9999979 magnetization augmentation part 2.1188186 magnetization Broyden mixing: rms(total) = 0.11606E+01 rms(broyden)= 0.11602E+01 rms(prec ) = 0.12968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 1.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -2952.31076076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91574919 PAW double counting = 3103.40571378 -3041.81059909 entropy T*S EENTRO = 0.02055034 eigenvalues EBANDS = -635.03169375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39183922 eV energy without entropy = -91.41238956 energy(sigma->0) = -91.39868934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8576051E+00 (-0.1726212E+00) number of electron 49.9999981 magnetization augmentation part 2.0314423 magnetization Broyden mixing: rms(total) = 0.47876E+00 rms(broyden)= 0.47869E+00 rms(prec ) = 0.58793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.1258 1.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -2979.26806027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.02595322 PAW double counting = 4731.10868043 -4669.64081026 entropy T*S EENTRO = 0.01656109 eigenvalues EBANDS = -609.19575941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53423413 eV energy without entropy = -90.55079522 energy(sigma->0) = -90.53975449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3984878E+00 (-0.5580449E-01) number of electron 49.9999979 magnetization augmentation part 2.0528754 magnetization Broyden mixing: rms(total) = 0.16432E+00 rms(broyden)= 0.16430E+00 rms(prec ) = 0.22954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1908 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -2994.89706336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.27515186 PAW double counting = 5445.41647419 -5383.95677201 entropy T*S EENTRO = 0.01484765 eigenvalues EBANDS = -594.40758576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13574636 eV energy without entropy = -90.15059401 energy(sigma->0) = -90.14069557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9421643E-01 (-0.1356436E-01) number of electron 49.9999979 magnetization augmentation part 2.0563747 magnetization Broyden mixing: rms(total) = 0.43448E-01 rms(broyden)= 0.43425E-01 rms(prec ) = 0.91039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 2.4137 1.1058 1.1058 1.5475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3011.20441608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28450835 PAW double counting = 5734.38001400 -5672.97315938 entropy T*S EENTRO = 0.01342845 eigenvalues EBANDS = -578.96110633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04152992 eV energy without entropy = -90.05495837 energy(sigma->0) = -90.04600607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9188183E-02 (-0.5579048E-02) number of electron 49.9999979 magnetization augmentation part 2.0446708 magnetization Broyden mixing: rms(total) = 0.34222E-01 rms(broyden)= 0.34208E-01 rms(prec ) = 0.58140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 2.3987 2.3987 0.9334 1.1465 1.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3021.28827321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69123783 PAW double counting = 5768.13518608 -5706.74272184 entropy T*S EENTRO = 0.01255121 eigenvalues EBANDS = -569.25952287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03234174 eV energy without entropy = -90.04489295 energy(sigma->0) = -90.03652548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4011682E-02 (-0.1181555E-02) number of electron 49.9999979 magnetization augmentation part 2.0501343 magnetization Broyden mixing: rms(total) = 0.13138E-01 rms(broyden)= 0.13134E-01 rms(prec ) = 0.31554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 2.7122 2.0999 0.9681 1.3263 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3022.17226804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59875275 PAW double counting = 5697.28801866 -5635.85002739 entropy T*S EENTRO = 0.01257937 eigenvalues EBANDS = -568.33260985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03635342 eV energy without entropy = -90.04893279 energy(sigma->0) = -90.04054654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2618558E-02 (-0.4590532E-03) number of electron 49.9999979 magnetization augmentation part 2.0519952 magnetization Broyden mixing: rms(total) = 0.13121E-01 rms(broyden)= 0.13118E-01 rms(prec ) = 0.23482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 2.7017 2.7017 0.9556 1.2028 1.2028 1.1153 1.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3024.79659743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68367758 PAW double counting = 5706.54904663 -5645.10402987 entropy T*S EENTRO = 0.01251974 eigenvalues EBANDS = -565.80278971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03897198 eV energy without entropy = -90.05149172 energy(sigma->0) = -90.04314523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3569453E-02 (-0.1760203E-03) number of electron 49.9999979 magnetization augmentation part 2.0500280 magnetization Broyden mixing: rms(total) = 0.72710E-02 rms(broyden)= 0.72692E-02 rms(prec ) = 0.14261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7411 3.9943 2.4958 2.2219 0.9290 1.0710 1.0710 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3025.87277367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68049169 PAW double counting = 5696.26514544 -5634.81784465 entropy T*S EENTRO = 0.01234733 eigenvalues EBANDS = -564.72910864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04254143 eV energy without entropy = -90.05488876 energy(sigma->0) = -90.04665721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3308110E-02 (-0.1113017E-03) number of electron 49.9999979 magnetization augmentation part 2.0490443 magnetization Broyden mixing: rms(total) = 0.55240E-02 rms(broyden)= 0.55224E-02 rms(prec ) = 0.87034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7563 4.6573 2.4415 2.4415 1.1691 1.1691 1.1241 0.8986 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.34312076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72009442 PAW double counting = 5709.08956772 -5647.64224769 entropy T*S EENTRO = 0.01230268 eigenvalues EBANDS = -563.30164697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04584954 eV energy without entropy = -90.05815222 energy(sigma->0) = -90.04995043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2662201E-02 (-0.4023164E-04) number of electron 49.9999979 magnetization augmentation part 2.0484866 magnetization Broyden mixing: rms(total) = 0.40623E-02 rms(broyden)= 0.40615E-02 rms(prec ) = 0.60385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8605 5.7936 2.7254 2.2014 1.7390 1.0767 1.0767 1.1128 1.1128 0.9266 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.69998235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72391708 PAW double counting = 5707.86592447 -5646.42116263 entropy T*S EENTRO = 0.01232313 eigenvalues EBANDS = -562.94873251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04851174 eV energy without entropy = -90.06083487 energy(sigma->0) = -90.05261945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1425607E-02 (-0.5447560E-04) number of electron 49.9999979 magnetization augmentation part 2.0500832 magnetization Broyden mixing: rms(total) = 0.30897E-02 rms(broyden)= 0.30868E-02 rms(prec ) = 0.42912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9275 6.2202 3.0122 2.5709 1.8850 1.1033 1.1033 1.1642 1.1642 1.1312 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.52289380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70565279 PAW double counting = 5702.15379078 -5640.70571352 entropy T*S EENTRO = 0.01235310 eigenvalues EBANDS = -563.11232778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04993735 eV energy without entropy = -90.06229045 energy(sigma->0) = -90.05405505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.8165046E-03 (-0.1901520E-04) number of electron 49.9999979 magnetization augmentation part 2.0497871 magnetization Broyden mixing: rms(total) = 0.13520E-02 rms(broyden)= 0.13510E-02 rms(prec ) = 0.17862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 6.6115 3.2737 2.4720 2.1199 1.0867 1.0867 1.3481 1.1527 1.1527 0.9588 0.9178 0.8432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.60549237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70800418 PAW double counting = 5705.71357671 -5644.26690638 entropy T*S EENTRO = 0.01232280 eigenvalues EBANDS = -563.03145986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05075385 eV energy without entropy = -90.06307666 energy(sigma->0) = -90.05486145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2663443E-03 (-0.3737895E-05) number of electron 49.9999979 magnetization augmentation part 2.0498417 magnetization Broyden mixing: rms(total) = 0.73118E-03 rms(broyden)= 0.73092E-03 rms(prec ) = 0.99796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0360 7.2123 4.0694 2.6182 2.4717 1.8417 1.0677 1.0677 1.1416 1.1416 1.0161 1.0161 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.54053070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70419463 PAW double counting = 5705.17716989 -5643.73000774 entropy T*S EENTRO = 0.01233288 eigenvalues EBANDS = -563.09338024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05102020 eV energy without entropy = -90.06335308 energy(sigma->0) = -90.05513116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1753309E-03 (-0.2538616E-05) number of electron 49.9999979 magnetization augmentation part 2.0497053 magnetization Broyden mixing: rms(total) = 0.36624E-03 rms(broyden)= 0.36607E-03 rms(prec ) = 0.48765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9585 7.3903 4.2394 2.6501 2.3322 1.8035 1.0528 1.0528 1.1349 1.1349 1.0482 1.0482 0.9125 0.9125 0.7061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.54369603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70493323 PAW double counting = 5706.63192981 -5645.18503092 entropy T*S EENTRO = 0.01233167 eigenvalues EBANDS = -563.09086437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05119553 eV energy without entropy = -90.06352720 energy(sigma->0) = -90.05530609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1274957E-04 (-0.2580407E-06) number of electron 49.9999979 magnetization augmentation part 2.0496386 magnetization Broyden mixing: rms(total) = 0.34687E-03 rms(broyden)= 0.34677E-03 rms(prec ) = 0.44708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 7.5905 4.3135 2.6288 2.3944 1.6590 1.4261 1.4261 1.0777 1.0777 1.1777 1.1777 1.0241 1.0241 0.8763 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.55238787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70538496 PAW double counting = 5706.72546779 -5645.27869420 entropy T*S EENTRO = 0.01232913 eigenvalues EBANDS = -563.08250915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05120828 eV energy without entropy = -90.06353741 energy(sigma->0) = -90.05531799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5102147E-04 (-0.6840360E-06) number of electron 49.9999979 magnetization augmentation part 2.0496737 magnetization Broyden mixing: rms(total) = 0.24801E-03 rms(broyden)= 0.24791E-03 rms(prec ) = 0.32258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9929 7.8273 4.6815 2.9004 2.5049 2.0946 1.4959 1.0555 1.0555 1.1683 1.1683 1.1509 1.1509 0.9164 0.9164 0.8995 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.54694811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70517827 PAW double counting = 5706.05160621 -5644.60469633 entropy T*S EENTRO = 0.01233012 eigenvalues EBANDS = -563.08793053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05125930 eV energy without entropy = -90.06358943 energy(sigma->0) = -90.05536934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8300038E-05 (-0.1640402E-06) number of electron 49.9999979 magnetization augmentation part 2.0496737 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.78404988 -Hartree energ DENC = -3027.54767467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70529303 PAW double counting = 5706.18202745 -5644.73511489 entropy T*S EENTRO = 0.01233137 eigenvalues EBANDS = -563.08733096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05126760 eV energy without entropy = -90.06359897 energy(sigma->0) = -90.05537806 -------------------------------------------------------------------------------------------------------- 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 -79.5724 2 -79.4543 3 -79.7939 4 -79.9681 5 -93.1449 6 -92.9715 7 -93.1584 8 -92.6004 9 -39.7160 10 -39.6384 11 -39.5104 12 -39.4394 13 -39.8137 14 -39.7350 15 -39.6305 16 -39.1411 17 -39.4354 18 -44.2602 E-fermi : -5.5782 XC(G=0): -2.6146 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5038 2.00000 2 -23.9953 2.00000 3 -23.6742 2.00000 4 -23.2442 2.00000 5 -14.1580 2.00000 6 -13.3615 2.00000 7 -12.8006 2.00000 8 -11.5523 2.00000 9 -10.4794 2.00000 10 -10.0973 2.00000 11 -9.4212 2.00000 12 -9.2795 2.00000 13 -8.9358 2.00000 14 -8.9095 2.00000 15 -8.3074 2.00000 16 -8.1837 2.00000 17 -7.9570 2.00000 18 -7.3252 2.00000 19 -7.2735 2.00000 20 -6.9740 2.00000 21 -6.8121 2.00000 22 -6.2774 2.00001 23 -6.1769 2.00019 24 -6.0883 2.00184 25 -5.7453 1.99709 26 -0.0430 0.00000 27 0.2761 0.00000 28 0.4058 0.00000 29 0.6604 0.00000 30 0.8513 0.00000 31 1.2165 0.00000 32 1.3346 0.00000 33 1.5250 0.00000 34 1.6205 0.00000 35 1.7156 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.5043 2.00000 2 -23.9959 2.00000 3 -23.6746 2.00000 4 -23.2447 2.00000 5 -14.1582 2.00000 6 -13.3619 2.00000 7 -12.8009 2.00000 8 -11.5530 2.00000 9 -10.4783 2.00000 10 -10.0984 2.00000 11 -9.4230 2.00000 12 -9.2796 2.00000 13 -8.9361 2.00000 14 -8.9088 2.00000 15 -8.3078 2.00000 16 -8.1845 2.00000 17 -7.9578 2.00000 18 -7.3257 2.00000 19 -7.2744 2.00000 20 -6.9761 2.00000 21 -6.8130 2.00000 22 -6.2791 2.00001 23 -6.1740 2.00021 24 -6.0903 2.00176 25 -5.7483 2.00374 26 0.1460 0.00000 27 0.2777 0.00000 28 0.4144 0.00000 29 0.6435 0.00000 30 0.7569 0.00000 31 0.9728 0.00000 32 1.2610 0.00000 33 1.4277 0.00000 34 1.5952 0.00000 35 1.7043 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-204.58298 -0.06796 -0.24333 -0.50313 Local -1227.46810 -3390.13769 -1192.95636 76.44695 170.60545 1173.20819 n-local 15.00986 16.38876 16.22949 -1.47768 -0.09626 1.04943 augment 7.92106 5.95619 8.09233 0.67968 0.56513 0.27912 Kinetic 759.85818 712.86810 766.20497 9.50625 9.48874 9.32464 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7830827 -3.2408461 -1.7566285 0.6541466 -0.2674007 -1.1348208 in kB -2.8568146 -5.1924102 -2.8144304 1.0480588 -0.4284234 -1.8181841 external PRESSURE = -3.6212184 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0512676011 eV energy without entropy= -90.0635989711 energy(sigma->0) = -90.05537806 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.967 0.005 4.211 2 1.231 2.980 0.005 4.217 3 1.235 2.979 0.005 4.218 4 1.244 2.964 0.010 4.217 5 0.672 0.954 0.303 1.929 6 0.670 0.957 0.310 1.936 7 0.675 0.970 0.305 1.951 8 0.680 0.958 0.208 1.846 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.471 User time (sec): 158.283 System time (sec): 1.188 Elapsed time (sec): 159.714 Maximum memory used (kb): 893200. Average memory used (kb): N/A Minor page faults: 169620 Major page faults: 0 Voluntary context switches: 4136