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 01:00:09 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 0.471 0.226 0.490- 5 1.63 6 1.66 2 0.532 0.482 0.420- 6 1.63 8 1.70 3 0.326 0.357 0.674- 7 1.62 5 1.66 4 0.340 0.595 0.543- 18 1.00 7 1.68 8 2.06 5 0.332 0.223 0.575- 10 1.48 9 1.49 1 1.63 3 1.66 6 0.591 0.333 0.447- 11 1.49 12 1.49 2 1.63 1 1.66 7 0.288 0.514 0.681- 13 1.48 14 1.48 3 1.62 4 1.68 8 0.501 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06 9 0.327 0.101 0.660- 5 1.49 10 0.215 0.230 0.484- 5 1.48 11 0.650 0.279 0.321- 6 1.49 12 0.690 0.330 0.558- 6 1.49 13 0.142 0.540 0.675- 7 1.48 14 0.358 0.575 0.797- 7 1.48 15 0.406 0.775 0.435- 8 1.58 16 0.530 0.675 0.285- 8 1.48 17 0.600 0.697 0.529- 8 1.49 18 0.313 0.690 0.529- 4 1.00 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) 0.471126990 0.226111600 0.490189430 0.531763820 0.482211760 0.419985150 0.326189690 0.356708200 0.673841770 0.339660760 0.595174720 0.543161230 0.331813890 0.223273920 0.575116460 0.590782980 0.332653810 0.446799740 0.287526350 0.514309660 0.681291640 0.501391040 0.649246640 0.427937600 0.326710520 0.101369350 0.659881430 0.214944250 0.230491110 0.483915760 0.649523880 0.279179770 0.321292860 0.689774760 0.330334230 0.558426360 0.141698300 0.539565640 0.674743760 0.358002190 0.574714190 0.796759950 0.405773340 0.775139000 0.434935030 0.529726150 0.674903070 0.284778140 0.600396600 0.696824090 0.529005640 0.313280600 0.690307190 0.528996050 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) 0.47112699 0.22611160 0.49018943 0.53176382 0.48221176 0.41998515 0.32618969 0.35670820 0.67384177 0.33966076 0.59517472 0.54316123 0.33181389 0.22327392 0.57511646 0.59078298 0.33265381 0.44679974 0.28752635 0.51430966 0.68129164 0.50139104 0.64924664 0.42793760 0.32671052 0.10136935 0.65988143 0.21494425 0.23049111 0.48391576 0.64952388 0.27917977 0.32129286 0.68977476 0.33033423 0.55842636 0.14169830 0.53956564 0.67474376 0.35800219 0.57471419 0.79675995 0.40577334 0.77513900 0.43493503 0.52972615 0.67490307 0.28477814 0.60039660 0.69682409 0.52900564 0.31328060 0.69030719 0.52899605 position of ions in cartesian coordinates (Angst): 4.71126990 2.26111600 4.90189430 5.31763820 4.82211760 4.19985150 3.26189690 3.56708200 6.73841770 3.39660760 5.95174720 5.43161230 3.31813890 2.23273920 5.75116460 5.90782980 3.32653810 4.46799740 2.87526350 5.14309660 6.81291640 5.01391040 6.49246640 4.27937600 3.26710520 1.01369350 6.59881430 2.14944250 2.30491110 4.83915760 6.49523880 2.79179770 3.21292860 6.89774760 3.30334230 5.58426360 1.41698300 5.39565640 6.74743760 3.58002190 5.74714190 7.96759950 4.05773340 7.75139000 4.34935030 5.29726150 6.74903070 2.84778140 6.00396600 6.96824090 5.29005640 3.13280600 6.90307190 5.28996050 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4063 (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) : 0.3735696E+03 (-0.1430850E+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 = 1134.85314535 -Hartree energ DENC = -2926.99076651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63027158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00207738 eigenvalues EBANDS = -267.64577776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.56961327 eV energy without entropy = 373.57169065 energy(sigma->0) = 373.57030573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3704354E+03 (-0.3581382E+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 = 1134.85314535 -Hartree energ DENC = -2926.99076651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63027158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00583252 eigenvalues EBANDS = -638.08906347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.13423746 eV energy without entropy = 3.12840495 energy(sigma->0) = 3.13229329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.9738660E+02 (-0.9703996E+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 = 1134.85314535 -Hartree energ DENC = -2926.99076651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63027158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176562 eigenvalues EBANDS = -735.48160016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.25236612 eV energy without entropy = -94.26413175 energy(sigma->0) = -94.25628800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4553078E+01 (-0.4541850E+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 = 1134.85314535 -Hartree energ DENC = -2926.99076651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63027158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159773 eigenvalues EBANDS = -740.03451026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.80544412 eV energy without entropy = -98.81704185 energy(sigma->0) = -98.80931003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9857384E-01 (-0.9852114E-01) number of electron 50.0000041 magnetization augmentation part 2.6601017 magnetization Broyden mixing: rms(total) = 0.21901E+01 rms(broyden)= 0.21892E+01 rms(prec ) = 0.26932E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -2926.99076651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63027158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159740 eigenvalues EBANDS = -740.13308376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.90401795 eV energy without entropy = -98.91561535 energy(sigma->0) = -98.90788375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8355657E+01 (-0.2860959E+01) number of electron 50.0000038 magnetization augmentation part 2.1146264 magnetization Broyden mixing: rms(total) = 0.11217E+01 rms(broyden)= 0.11214E+01 rms(prec ) = 0.12635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 1.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3025.71958884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13000662 PAW double counting = 3067.62045361 -3005.95637807 entropy T*S EENTRO = 0.01658552 eigenvalues EBANDS = -638.12773633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54836094 eV energy without entropy = -90.56494647 energy(sigma->0) = -90.55388945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8906432E+00 (-0.1810018E+00) number of electron 50.0000037 magnetization augmentation part 2.0276432 magnetization Broyden mixing: rms(total) = 0.46926E+00 rms(broyden)= 0.46919E+00 rms(prec ) = 0.57878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.1340 1.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3051.99489165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23651019 PAW double counting = 4626.80554042 -4565.25541131 entropy T*S EENTRO = 0.01412535 eigenvalues EBANDS = -612.95188728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65771772 eV energy without entropy = -89.67184307 energy(sigma->0) = -89.66242617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3947994E+00 (-0.6336602E-01) number of electron 50.0000036 magnetization augmentation part 2.0481255 magnetization Broyden mixing: rms(total) = 0.15411E+00 rms(broyden)= 0.15410E+00 rms(prec ) = 0.21846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.1431 1.1085 1.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3066.90301716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46888693 PAW double counting = 5325.20959815 -5263.65550590 entropy T*S EENTRO = 0.01210243 eigenvalues EBANDS = -598.88327927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26291829 eV energy without entropy = -89.27502071 energy(sigma->0) = -89.26695243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8235303E-01 (-0.1231756E-01) number of electron 50.0000036 magnetization augmentation part 2.0531643 magnetization Broyden mixing: rms(total) = 0.44872E-01 rms(broyden)= 0.44849E-01 rms(prec ) = 0.94012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 2.3689 1.1729 1.1729 1.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3081.75141623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38252249 PAW double counting = 5573.73276552 -5512.22172890 entropy T*S EENTRO = 0.01219210 eigenvalues EBANDS = -584.82319679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18056525 eV energy without entropy = -89.19275735 energy(sigma->0) = -89.18462929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1223030E-01 (-0.5380111E-02) number of electron 50.0000036 magnetization augmentation part 2.0405313 magnetization Broyden mixing: rms(total) = 0.35296E-01 rms(broyden)= 0.35281E-01 rms(prec ) = 0.62652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 2.3219 2.3219 0.9090 1.1370 1.1370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3090.95423630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77365751 PAW double counting = 5631.36045097 -5569.87046186 entropy T*S EENTRO = 0.01262689 eigenvalues EBANDS = -575.97866872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16833496 eV energy without entropy = -89.18096185 energy(sigma->0) = -89.17254392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1525098E-02 (-0.1292526E-02) number of electron 50.0000036 magnetization augmentation part 2.0468548 magnetization Broyden mixing: rms(total) = 0.12340E-01 rms(broyden)= 0.12332E-01 rms(prec ) = 0.34160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.6972 2.2802 0.9797 1.0516 1.1400 1.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3092.47234828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70642257 PAW double counting = 5565.24433859 -5503.71184952 entropy T*S EENTRO = 0.01254129 eigenvalues EBANDS = -574.43726124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16986005 eV energy without entropy = -89.18240134 energy(sigma->0) = -89.17404048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1622162E-02 (-0.3441805E-03) number of electron 50.0000036 magnetization augmentation part 2.0473589 magnetization Broyden mixing: rms(total) = 0.12940E-01 rms(broyden)= 0.12938E-01 rms(prec ) = 0.25138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6059 2.7478 2.7478 0.9313 1.2826 1.2826 1.1245 1.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3095.14910008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78784338 PAW double counting = 5569.79338203 -5508.25527711 entropy T*S EENTRO = 0.01259891 eigenvalues EBANDS = -571.84922590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17148222 eV energy without entropy = -89.18408113 energy(sigma->0) = -89.17568185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.6062766E-02 (-0.3628018E-03) number of electron 50.0000036 magnetization augmentation part 2.0451485 magnetization Broyden mixing: rms(total) = 0.79214E-02 rms(broyden)= 0.79169E-02 rms(prec ) = 0.13735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 3.8342 2.3411 2.3411 0.9264 1.1206 1.1206 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3097.08199410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80635948 PAW double counting = 5564.90877935 -5503.36608053 entropy T*S EENTRO = 0.01276131 eigenvalues EBANDS = -569.94566703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17754498 eV energy without entropy = -89.19030629 energy(sigma->0) = -89.18179875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2444213E-02 (-0.8753715E-04) number of electron 50.0000036 magnetization augmentation part 2.0446651 magnetization Broyden mixing: rms(total) = 0.59948E-02 rms(broyden)= 0.59940E-02 rms(prec ) = 0.95302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 4.7301 2.4967 2.4152 1.2052 1.2052 0.9053 1.0446 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.07559304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83542685 PAW double counting = 5571.87410113 -5510.33135012 entropy T*S EENTRO = 0.01273515 eigenvalues EBANDS = -568.98360572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17998920 eV energy without entropy = -89.19272435 energy(sigma->0) = -89.18423425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3056431E-02 (-0.1251770E-03) number of electron 50.0000036 magnetization augmentation part 2.0450068 magnetization Broyden mixing: rms(total) = 0.39947E-02 rms(broyden)= 0.39909E-02 rms(prec ) = 0.59760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7956 5.5164 2.6474 2.1614 1.4706 1.0487 1.0487 1.1480 1.1480 0.8835 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.30108004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82790242 PAW double counting = 5566.58994906 -5505.04784591 entropy T*S EENTRO = 0.01268692 eigenvalues EBANDS = -568.75295462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18304563 eV energy without entropy = -89.19573255 energy(sigma->0) = -89.18727460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9945888E-03 (-0.1519243E-04) number of electron 50.0000036 magnetization augmentation part 2.0454067 magnetization Broyden mixing: rms(total) = 0.26285E-02 rms(broyden)= 0.26281E-02 rms(prec ) = 0.40180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 6.1218 2.8160 2.4266 1.9748 0.9252 1.0775 1.0775 1.1515 1.1515 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.21060052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81791093 PAW double counting = 5565.49647728 -5503.95321519 entropy T*S EENTRO = 0.01270190 eigenvalues EBANDS = -568.83561115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18404022 eV energy without entropy = -89.19674211 energy(sigma->0) = -89.18827418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1232929E-02 (-0.2558491E-04) number of electron 50.0000036 magnetization augmentation part 2.0456207 magnetization Broyden mixing: rms(total) = 0.11996E-02 rms(broyden)= 0.11974E-02 rms(prec ) = 0.18808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 6.5733 3.1687 2.2889 2.2889 1.4883 1.0451 1.0451 1.1197 1.1197 0.9923 0.9923 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.25586804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81544373 PAW double counting = 5567.82971712 -5506.28672013 entropy T*S EENTRO = 0.01271972 eigenvalues EBANDS = -568.78886210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18527315 eV energy without entropy = -89.19799287 energy(sigma->0) = -89.18951305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3777884E-03 (-0.3358962E-05) number of electron 50.0000036 magnetization augmentation part 2.0454726 magnetization Broyden mixing: rms(total) = 0.82877E-03 rms(broyden)= 0.82857E-03 rms(prec ) = 0.12041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9666 7.1811 3.6286 2.6025 2.1801 1.0696 1.0696 1.4269 1.1218 1.1218 1.1413 1.1413 0.9187 0.9625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.24342246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81484764 PAW double counting = 5568.53524125 -5506.99275943 entropy T*S EENTRO = 0.01271713 eigenvalues EBANDS = -568.80057161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18565093 eV energy without entropy = -89.19836806 energy(sigma->0) = -89.18988998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1749293E-03 (-0.2334074E-05) number of electron 50.0000036 magnetization augmentation part 2.0453808 magnetization Broyden mixing: rms(total) = 0.36688E-03 rms(broyden)= 0.36634E-03 rms(prec ) = 0.55062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9815 7.2227 3.8972 2.5540 2.0523 1.8261 1.8261 1.0629 1.0629 1.1387 1.1387 0.9340 0.9340 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.25301390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81530812 PAW double counting = 5568.90923390 -5507.36676052 entropy T*S EENTRO = 0.01270985 eigenvalues EBANDS = -568.79159986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18582586 eV energy without entropy = -89.19853571 energy(sigma->0) = -89.19006248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.9589191E-04 (-0.1308551E-05) number of electron 50.0000036 magnetization augmentation part 2.0454268 magnetization Broyden mixing: rms(total) = 0.48067E-03 rms(broyden)= 0.48050E-03 rms(prec ) = 0.62474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0167 7.6167 4.5867 2.7124 2.5243 2.0436 1.5130 1.0634 1.0634 1.0813 1.0813 1.0698 1.0698 0.8980 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.23446949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81461583 PAW double counting = 5568.31570083 -5506.77305197 entropy T*S EENTRO = 0.01270450 eigenvalues EBANDS = -568.80971800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18592176 eV energy without entropy = -89.19862625 energy(sigma->0) = -89.19015659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2258544E-04 (-0.3479586E-06) number of electron 50.0000036 magnetization augmentation part 2.0454002 magnetization Broyden mixing: rms(total) = 0.34414E-03 rms(broyden)= 0.34412E-03 rms(prec ) = 0.44209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9792 7.6930 4.7005 2.8264 2.5277 1.9356 1.4899 1.1528 1.1528 1.0703 1.0703 1.1306 1.1306 0.9101 0.9101 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.23613039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81481407 PAW double counting = 5568.43619786 -5506.89361712 entropy T*S EENTRO = 0.01270751 eigenvalues EBANDS = -568.80821283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18594434 eV energy without entropy = -89.19865185 energy(sigma->0) = -89.19018018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.5844988E-05 (-0.3811261E-06) number of electron 50.0000036 magnetization augmentation part 2.0454002 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1134.85314535 -Hartree energ DENC = -3098.24035001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81498263 PAW double counting = 5568.51632147 -5506.97383379 entropy T*S EENTRO = 0.01271172 eigenvalues EBANDS = -568.80407874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18595019 eV energy without entropy = -89.19866190 energy(sigma->0) = -89.19018742 -------------------------------------------------------------------------------------------------------- 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 -79.5160 2 -78.9810 3 -80.1035 4 -80.9877 5 -93.2396 6 -92.7917 7 -93.7059 8 -92.7347 9 -39.8498 10 -39.7517 11 -39.3296 12 -39.3412 13 -40.2218 14 -40.2056 15 -38.7629 16 -38.9165 17 -39.1783 18 -44.4694 E-fermi : -5.0825 XC(G=0): -2.5871 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4055 2.00000 2 -24.2661 2.00000 3 -23.5886 2.00000 4 -22.8549 2.00000 5 -14.5657 2.00000 6 -13.4190 2.00000 7 -13.0932 2.00000 8 -11.8795 2.00000 9 -10.7255 2.00000 10 -10.3059 2.00000 11 -9.7563 2.00000 12 -9.3324 2.00000 13 -9.2075 2.00000 14 -8.8164 2.00000 15 -8.6194 2.00000 16 -8.3216 2.00000 17 -8.1940 2.00000 18 -7.5698 2.00000 19 -7.3368 2.00000 20 -7.0568 2.00000 21 -6.6681 2.00000 22 -6.4416 2.00000 23 -6.1519 2.00000 24 -5.5655 2.00336 25 -5.2463 1.98964 26 -0.0904 -0.00000 27 0.0085 -0.00000 28 0.1314 -0.00000 29 0.6518 0.00000 30 0.8552 0.00000 31 1.1683 0.00000 32 1.3319 0.00000 33 1.4063 0.00000 34 1.5635 0.00000 35 1.7083 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.4061 2.00000 2 -24.2665 2.00000 3 -23.5891 2.00000 4 -22.8554 2.00000 5 -14.5659 2.00000 6 -13.4195 2.00000 7 -13.0934 2.00000 8 -11.8802 2.00000 9 -10.7254 2.00000 10 -10.3057 2.00000 11 -9.7571 2.00000 12 -9.3327 2.00000 13 -9.2094 2.00000 14 -8.8156 2.00000 15 -8.6201 2.00000 16 -8.3219 2.00000 17 -8.1947 2.00000 18 -7.5703 2.00000 19 -7.3376 2.00000 20 -7.0584 2.00000 21 -6.6686 2.00000 22 -6.4433 2.00000 23 -6.1531 2.00000 24 -5.5663 2.00330 25 -5.2475 1.99231 26 -0.0443 -0.00000 27 0.0960 -0.00000 28 0.1872 -0.00000 29 0.6240 0.00000 30 0.7389 0.00000 31 1.0086 0.00000 32 1.1920 0.00000 33 1.3983 0.00000 34 1.5930 0.00000 35 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-477.35679 E(xc) -204.37227 -203.33529 -204.64467 -0.02074 -0.24420 -0.66038 Local -1400.05034 -3622.79614 -934.77558 140.64560 202.07792 1149.50746 n-local 13.39489 15.52557 15.39673 -2.74408 0.52067 2.45930 augment 8.08440 5.76824 8.24055 0.77776 0.23684 0.38546 Kinetic 760.14231 711.88973 768.16022 8.41234 5.58978 13.17133 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5853190 -4.7605663 -1.3427461 0.8811292 0.0188584 -1.5449203 in kB -2.5399621 -7.6272714 -2.1513174 1.4117253 0.0302145 -2.4752362 external PRESSURE = -4.1061836 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 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3.26190 3.56708 6.73842 -0.053622 0.072335 0.013451 3.39661 5.95175 5.43161 0.017794 0.374251 -0.279926 3.31814 2.23274 5.75116 0.051255 0.080707 -0.080851 5.90783 3.32654 4.46800 -0.130662 0.183138 -0.085491 2.87526 5.14310 6.81292 -0.100323 -0.108968 0.248863 5.01391 6.49247 4.27938 0.504135 -0.034645 -0.001407 3.26711 1.01369 6.59881 0.045586 0.054750 0.039960 2.14944 2.30491 4.83916 -0.068032 -0.037253 -0.087039 6.49524 2.79180 3.21293 0.026002 -0.003114 -0.020941 6.89775 3.30334 5.58426 0.040092 0.136989 -0.020000 1.41698 5.39566 6.74744 -0.152920 -0.100711 0.278387 3.58002 5.74714 7.96760 -0.083983 -0.033722 0.125814 4.05773 7.75139 4.34935 -0.057737 -0.264895 -0.023460 5.29726 6.74903 2.84778 0.252912 0.059944 -0.281873 6.00397 6.96824 5.29006 0.075728 0.005144 -0.079815 3.13281 6.90307 5.28996 -0.194168 -0.258539 0.137768 ----------------------------------------------------------------------------------- total drift: -0.022981 -0.007669 -0.006413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1859501858 eV energy without entropy= -89.1986619022 energy(sigma->0) = -89.19018742 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.969 0.005 4.212 2 1.233 2.970 0.004 4.207 3 1.236 2.973 0.005 4.214 4 1.249 2.960 0.009 4.217 5 0.674 0.957 0.303 1.934 6 0.669 0.952 0.308 1.928 7 0.679 0.962 0.294 1.935 8 0.660 0.900 0.226 1.787 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.141 0.006 0.000 0.147 -------------------------------------------------- tot 9.15 15.65 1.16 25.96 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): 158.966 User time (sec): 158.134 System time (sec): 0.832 Elapsed time (sec): 159.144 Maximum memory used (kb): 893136. Average memory used (kb): N/A Minor page faults: 166972 Major page faults: 0 Voluntary context switches: 3134