vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:30:40 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 0.465 0.254 0.477- 6 1.64 5 1.64 2 0.557 0.477 0.353- 6 1.64 8 1.65 3 0.325 0.377 0.671- 5 1.64 7 1.65 4 0.268 0.642 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.256 0.514 0.732- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.326 0.125 0.644- 5 1.49 10 0.211 0.260 0.474- 5 1.49 11 0.667 0.251 0.327- 6 1.48 12 0.684 0.367 0.545- 6 1.49 13 0.110 0.494 0.751- 7 1.49 14 0.327 0.541 0.861- 7 1.49 15 0.399 0.676 0.321- 8 1.49 16 0.638 0.707 0.276- 8 1.49 17 0.558 0.686 0.505- 8 1.50 18 0.356 0.678 0.609- 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) 0.464961710 0.253775720 0.476801160 0.556628390 0.476532970 0.353340970 0.325179900 0.377213770 0.671340340 0.267601740 0.641561410 0.628697430 0.327238010 0.251111190 0.566170350 0.597968500 0.335822950 0.427153900 0.256396130 0.513565940 0.732492200 0.537370130 0.639659230 0.363026600 0.326196090 0.124539760 0.644195800 0.210668110 0.259710490 0.473772360 0.667152230 0.250879170 0.327085880 0.684161040 0.366670760 0.544903430 0.110395980 0.493574200 0.750875580 0.327416030 0.540810960 0.860529800 0.399445570 0.676210520 0.320801830 0.637901980 0.707250150 0.276093550 0.557888480 0.685713740 0.504615170 0.355515930 0.677914950 0.609161580 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) 0.46496171 0.25377572 0.47680116 0.55662839 0.47653297 0.35334097 0.32517990 0.37721377 0.67134034 0.26760174 0.64156141 0.62869743 0.32723801 0.25111119 0.56617035 0.59796850 0.33582295 0.42715390 0.25639613 0.51356594 0.73249220 0.53737013 0.63965923 0.36302660 0.32619609 0.12453976 0.64419580 0.21066811 0.25971049 0.47377236 0.66715223 0.25087917 0.32708588 0.68416104 0.36667076 0.54490343 0.11039598 0.49357420 0.75087558 0.32741603 0.54081096 0.86052980 0.39944557 0.67621052 0.32080183 0.63790198 0.70725015 0.27609355 0.55788848 0.68571374 0.50461517 0.35551593 0.67791495 0.60916158 position of ions in cartesian coordinates (Angst): 4.64961710 2.53775720 4.76801160 5.56628390 4.76532970 3.53340970 3.25179900 3.77213770 6.71340340 2.67601740 6.41561410 6.28697430 3.27238010 2.51111190 5.66170350 5.97968500 3.35822950 4.27153900 2.56396130 5.13565940 7.32492200 5.37370130 6.39659230 3.63026600 3.26196090 1.24539760 6.44195800 2.10668110 2.59710490 4.73772360 6.67152230 2.50879170 3.27085880 6.84161040 3.66670760 5.44903430 1.10395980 4.93574200 7.50875580 3.27416030 5.40810960 8.60529800 3.99445570 6.76210520 3.20801830 6.37901980 7.07250150 2.76093550 5.57888480 6.85713740 5.04615170 3.55515930 6.77914950 6.09161580 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1337 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 : 624 total energy-change (2. order) : 0.3656400E+03 (-0.1429810E+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 = 840.08096562 -Hartree energ DENC = -2634.69239614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84703486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00095719 eigenvalues EBANDS = -272.32135682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.64002271 eV energy without entropy = 365.63906552 energy(sigma->0) = 365.63970364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3624552E+03 (-0.3495509E+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 = 840.08096562 -Hartree energ DENC = -2634.69239614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84703486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319863 eigenvalues EBANDS = -634.77875426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.18486670 eV energy without entropy = 3.18166807 energy(sigma->0) = 3.18380049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9877114E+02 (-0.9842401E+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 = 840.08096562 -Hartree energ DENC = -2634.69239614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84703486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02266563 eigenvalues EBANDS = -733.56936122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58627326 eV energy without entropy = -95.60893889 energy(sigma->0) = -95.59382847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4632383E+01 (-0.4621343E+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 = 840.08096562 -Hartree energ DENC = -2634.69239614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84703486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03012634 eigenvalues EBANDS = -738.20920519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21865653 eV energy without entropy = -100.24878286 energy(sigma->0) = -100.22869864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9347578E-01 (-0.9342370E-01) number of electron 49.9999924 magnetization augmentation part 2.6723636 magnetization Broyden mixing: rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01 rms(prec ) = 0.27312E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2634.69239614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84703486 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02971737 eigenvalues EBANDS = -738.30227201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31213230 eV energy without entropy = -100.34184968 energy(sigma->0) = -100.32203809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8629310E+01 (-0.3101913E+01) number of electron 49.9999936 magnetization augmentation part 2.1086994 magnetization Broyden mixing: rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01 rms(prec ) = 0.12976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2737.59625857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61782766 PAW double counting = 3104.60230918 -3043.01483140 entropy T*S EENTRO = 0.02584281 eigenvalues EBANDS = -632.03382900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68282251 eV energy without entropy = -91.70866532 energy(sigma->0) = -91.69143678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8016732E+00 (-0.1824630E+00) number of electron 49.9999938 magnetization augmentation part 2.0222653 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.58879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 1.1399 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2763.64527910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70456719 PAW double counting = 4724.75511848 -4663.27692766 entropy T*S EENTRO = 0.02472833 eigenvalues EBANDS = -607.15947335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88114929 eV energy without entropy = -90.90587762 energy(sigma->0) = -90.88939206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3744503E+00 (-0.5502897E-01) number of electron 49.9999937 magnetization augmentation part 2.0449259 magnetization Broyden mixing: rms(total) = 0.16695E+00 rms(broyden)= 0.16693E+00 rms(prec ) = 0.22589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.1991 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2778.52965286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94594853 PAW double counting = 5443.97139404 -5382.49458596 entropy T*S EENTRO = 0.02208345 eigenvalues EBANDS = -593.13800298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50669897 eV energy without entropy = -90.52878241 energy(sigma->0) = -90.51406012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8181894E-01 (-0.1307501E-01) number of electron 49.9999937 magnetization augmentation part 2.0484209 magnetization Broyden mixing: rms(total) = 0.42351E-01 rms(broyden)= 0.42329E-01 rms(prec ) = 0.83198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 2.3892 1.1107 1.1107 1.5123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2794.20012710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96271171 PAW double counting = 5746.85545570 -5685.43346485 entropy T*S EENTRO = 0.02080852 eigenvalues EBANDS = -578.34638082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42488003 eV energy without entropy = -90.44568854 energy(sigma->0) = -90.43181620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4531834E-02 (-0.4744853E-02) number of electron 49.9999937 magnetization augmentation part 2.0374311 magnetization Broyden mixing: rms(total) = 0.32516E-01 rms(broyden)= 0.32501E-01 rms(prec ) = 0.54216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 2.2493 2.2493 0.9308 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2802.73369138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33101697 PAW double counting = 5784.41039826 -5723.00408732 entropy T*S EENTRO = 0.01997469 eigenvalues EBANDS = -570.16007623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42034819 eV energy without entropy = -90.44032288 energy(sigma->0) = -90.42700642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4258374E-02 (-0.8719161E-03) number of electron 49.9999937 magnetization augmentation part 2.0416608 magnetization Broyden mixing: rms(total) = 0.11577E-01 rms(broyden)= 0.11574E-01 rms(prec ) = 0.30546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 2.6551 1.9744 1.0047 1.2282 1.2060 1.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2803.26201281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25366274 PAW double counting = 5725.17713041 -5663.73445673 entropy T*S EENTRO = 0.01980621 eigenvalues EBANDS = -569.59485320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42460657 eV energy without entropy = -90.44441278 energy(sigma->0) = -90.43120864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3115811E-02 (-0.6154847E-03) number of electron 49.9999937 magnetization augmentation part 2.0444584 magnetization Broyden mixing: rms(total) = 0.12936E-01 rms(broyden)= 0.12928E-01 rms(prec ) = 0.22989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 2.6136 2.6136 0.9561 1.1372 1.1372 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2805.93620872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34430795 PAW double counting = 5731.56430763 -5670.11392824 entropy T*S EENTRO = 0.01943977 eigenvalues EBANDS = -567.02175759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42772238 eV energy without entropy = -90.44716215 energy(sigma->0) = -90.43420230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2562751E-02 (-0.1515760E-03) number of electron 49.9999937 magnetization augmentation part 2.0425694 magnetization Broyden mixing: rms(total) = 0.77826E-02 rms(broyden)= 0.77810E-02 rms(prec ) = 0.14676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 3.2523 2.5828 1.9259 0.9309 1.0915 1.0915 1.1125 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2806.92319976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34183475 PAW double counting = 5716.18112988 -5654.72839431 entropy T*S EENTRO = 0.01927781 eigenvalues EBANDS = -566.03705031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43028513 eV energy without entropy = -90.44956294 energy(sigma->0) = -90.43671107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3320405E-02 (-0.1658640E-03) number of electron 49.9999937 magnetization augmentation part 2.0410818 magnetization Broyden mixing: rms(total) = 0.75456E-02 rms(broyden)= 0.75422E-02 rms(prec ) = 0.10704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 4.2777 2.4209 2.4209 1.1604 1.1604 1.0378 0.8789 0.9600 0.9600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.40804156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37975506 PAW double counting = 5725.86252185 -5664.40966413 entropy T*S EENTRO = 0.01902691 eigenvalues EBANDS = -564.59332048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43360553 eV energy without entropy = -90.45263244 energy(sigma->0) = -90.43994784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1393643E-02 (-0.2840441E-04) number of electron 49.9999937 magnetization augmentation part 2.0404584 magnetization Broyden mixing: rms(total) = 0.55832E-02 rms(broyden)= 0.55825E-02 rms(prec ) = 0.78884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7031 4.7172 2.4973 2.4973 1.0627 1.0627 1.1260 1.1260 1.0573 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.85028124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39142847 PAW double counting = 5727.45554688 -5666.00427523 entropy T*S EENTRO = 0.01893342 eigenvalues EBANDS = -564.16246830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43499918 eV energy without entropy = -90.45393260 energy(sigma->0) = -90.44131032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1358018E-02 (-0.1140300E-03) number of electron 49.9999937 magnetization augmentation part 2.0427217 magnetization Broyden mixing: rms(total) = 0.39716E-02 rms(broyden)= 0.39654E-02 rms(prec ) = 0.55583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 5.6412 2.6931 2.6931 1.6745 1.0432 1.0432 1.0914 1.0914 1.0147 1.0147 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.73857938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37570271 PAW double counting = 5721.44482776 -5659.98952306 entropy T*S EENTRO = 0.01899043 eigenvalues EBANDS = -564.26389247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43635720 eV energy without entropy = -90.45534762 energy(sigma->0) = -90.44268734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.8285644E-03 (-0.1688814E-04) number of electron 49.9999937 magnetization augmentation part 2.0424910 magnetization Broyden mixing: rms(total) = 0.32691E-02 rms(broyden)= 0.32688E-02 rms(prec ) = 0.40695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8088 6.2096 2.8845 2.2359 2.2359 1.0026 1.0026 1.0731 1.0731 1.0756 1.0756 0.9659 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.83761237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37588056 PAW double counting = 5722.39288390 -5660.93914493 entropy T*S EENTRO = 0.01899432 eigenvalues EBANDS = -564.16430405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43718576 eV energy without entropy = -90.45618008 energy(sigma->0) = -90.44351720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2437121E-03 (-0.3802841E-05) number of electron 49.9999937 magnetization augmentation part 2.0425543 magnetization Broyden mixing: rms(total) = 0.25051E-02 rms(broyden)= 0.25050E-02 rms(prec ) = 0.31884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 6.9039 3.5701 2.5550 2.0989 1.7124 1.0749 1.0749 1.1265 1.1265 1.0497 1.0497 0.8954 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.76477214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37024248 PAW double counting = 5721.85549181 -5660.40072909 entropy T*S EENTRO = 0.01895230 eigenvalues EBANDS = -564.23273165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43742947 eV energy without entropy = -90.45638177 energy(sigma->0) = -90.44374690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2741668E-03 (-0.1163503E-04) number of electron 49.9999937 magnetization augmentation part 2.0418149 magnetization Broyden mixing: rms(total) = 0.78083E-03 rms(broyden)= 0.77828E-03 rms(prec ) = 0.99466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8883 7.0666 3.8881 2.5833 2.1870 1.4912 1.0503 1.0503 1.1115 1.1115 1.1431 1.1431 0.9550 0.8516 0.8041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.83607537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37454206 PAW double counting = 5726.64995488 -5665.19611262 entropy T*S EENTRO = 0.01889387 eigenvalues EBANDS = -564.16502327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43770364 eV energy without entropy = -90.45659751 energy(sigma->0) = -90.44400160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3116399E-04 (-0.2422423E-05) number of electron 49.9999937 magnetization augmentation part 2.0418311 magnetization Broyden mixing: rms(total) = 0.88770E-03 rms(broyden)= 0.88730E-03 rms(prec ) = 0.10868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 7.3018 3.9167 2.6136 2.1231 1.6925 1.0866 1.0866 1.1630 1.1630 1.1695 1.1695 0.9802 0.8548 0.7779 0.7779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.82664466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37387978 PAW double counting = 5725.90539348 -5664.45149340 entropy T*S EENTRO = 0.01891371 eigenvalues EBANDS = -564.17390053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43773480 eV energy without entropy = -90.45664851 energy(sigma->0) = -90.44403937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3582924E-04 (-0.6714200E-06) number of electron 49.9999937 magnetization augmentation part 2.0417930 magnetization Broyden mixing: rms(total) = 0.86526E-03 rms(broyden)= 0.86518E-03 rms(prec ) = 0.10857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.4669 4.3129 2.6146 2.6146 2.0607 1.0963 1.0963 1.0822 1.0822 1.2586 1.1464 1.1464 0.9054 0.9054 0.9134 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.83564313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37474590 PAW double counting = 5725.49874619 -5664.04515313 entropy T*S EENTRO = 0.01892904 eigenvalues EBANDS = -564.16551232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43777063 eV energy without entropy = -90.45669967 energy(sigma->0) = -90.44408031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.3027069E-04 (-0.6310705E-06) number of electron 49.9999937 magnetization augmentation part 2.0417934 magnetization Broyden mixing: rms(total) = 0.48290E-03 rms(broyden)= 0.48281E-03 rms(prec ) = 0.61086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.6219 4.5658 2.7150 2.7150 2.1594 1.5248 1.1387 1.1387 1.0779 1.0779 1.1001 1.1001 0.9866 0.9866 0.8722 0.8722 0.7285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.81937733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37406216 PAW double counting = 5724.60404236 -5663.15031044 entropy T*S EENTRO = 0.01892947 eigenvalues EBANDS = -564.18126393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43780090 eV energy without entropy = -90.45673037 energy(sigma->0) = -90.44411073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4025760E-05 (-0.9105453E-06) number of electron 49.9999937 magnetization augmentation part 2.0417934 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.08096562 -Hartree energ DENC = -2808.80876290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37342484 PAW double counting = 5724.32898742 -5662.87499229 entropy T*S EENTRO = 0.01892026 eigenvalues EBANDS = -564.19149908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43780493 eV energy without entropy = -90.45672518 energy(sigma->0) = -90.44411168 -------------------------------------------------------------------------------------------------------- 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 -79.7059 2 -79.7527 3 -79.6679 4 -79.5816 5 -93.1396 6 -93.1374 7 -92.9425 8 -92.9139 9 -39.6731 10 -39.6751 11 -39.6726 12 -39.6582 13 -39.5930 14 -39.5420 15 -39.8321 16 -39.8409 17 -39.9509 18 -43.8732 E-fermi : -5.8247 XC(G=0): -2.6578 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2037 2.00000 2 -24.0144 2.00000 3 -23.6853 2.00000 4 -23.3538 2.00000 5 -14.1271 2.00000 6 -13.4176 2.00000 7 -12.6459 2.00000 8 -11.6131 2.00000 9 -10.6179 2.00000 10 -9.7328 2.00000 11 -9.4732 2.00000 12 -9.2493 2.00000 13 -9.0473 2.00000 14 -8.6083 2.00000 15 -8.4644 2.00000 16 -8.2243 2.00000 17 -7.9451 2.00000 18 -7.7765 2.00000 19 -7.1356 2.00000 20 -6.9121 2.00000 21 -6.7561 2.00000 22 -6.5729 2.00000 23 -6.3240 2.00235 24 -6.2003 2.02325 25 -5.9822 1.97350 26 -0.0254 0.00000 27 0.0468 0.00000 28 0.5256 0.00000 29 0.6531 0.00000 30 0.7131 0.00000 31 1.0783 0.00000 32 1.3637 0.00000 33 1.4841 0.00000 34 1.6304 0.00000 35 1.6481 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0149 2.00000 3 -23.6857 2.00000 4 -23.3543 2.00000 5 -14.1273 2.00000 6 -13.4179 2.00000 7 -12.6465 2.00000 8 -11.6134 2.00000 9 -10.6175 2.00000 10 -9.7325 2.00000 11 -9.4757 2.00000 12 -9.2497 2.00000 13 -9.0471 2.00000 14 -8.6087 2.00000 15 -8.4645 2.00000 16 -8.2239 2.00000 17 -7.9462 2.00000 18 -7.7772 2.00000 19 -7.1379 2.00000 20 -6.9141 2.00000 21 -6.7567 2.00000 22 -6.5738 2.00000 23 -6.3259 2.00226 24 -6.1951 2.02503 25 -5.9876 1.98739 26 0.0020 0.00000 27 0.1517 0.00000 28 0.5799 0.00000 29 0.6622 0.00000 30 0.7603 0.00000 31 0.9139 0.00000 32 1.2288 0.00000 33 1.4204 0.00000 34 1.6173 0.00000 35 1.6902 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0149 2.00000 3 -23.6857 2.00000 4 -23.3543 2.00000 5 -14.1270 2.00000 6 -13.4177 2.00000 7 -12.6474 2.00000 8 -11.6137 2.00000 9 -10.6159 2.00000 10 -9.7337 2.00000 11 -9.4739 2.00000 12 -9.2500 2.00000 13 -9.0471 2.00000 14 -8.6070 2.00000 15 -8.4680 2.00000 16 -8.2263 2.00000 17 -7.9492 2.00000 18 -7.7766 2.00000 19 -7.1347 2.00000 20 -6.9143 2.00000 21 -6.7607 2.00000 22 -6.5723 2.00000 23 -6.3204 2.00255 24 -6.2001 2.02332 25 -5.9778 1.96125 26 -0.0069 0.00000 27 0.0764 0.00000 28 0.4906 0.00000 29 0.6538 0.00000 30 0.9488 0.00000 31 0.9669 0.00000 32 1.0698 0.00000 33 1.4059 0.00000 34 1.5574 0.00000 35 1.7000 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0150 2.00000 3 -23.6857 2.00000 4 -23.3542 2.00000 5 -14.1274 2.00000 6 -13.4176 2.00000 7 -12.6465 2.00000 8 -11.6139 2.00000 9 -10.6178 2.00000 10 -9.7333 2.00000 11 -9.4744 2.00000 12 -9.2513 2.00000 13 -9.0456 2.00000 14 -8.6070 2.00000 15 -8.4651 2.00000 16 -8.2259 2.00000 17 -7.9465 2.00000 18 -7.7770 2.00000 19 -7.1370 2.00000 20 -6.9109 2.00000 21 -6.7572 2.00000 22 -6.5730 2.00000 23 -6.3255 2.00227 24 -6.2027 2.02246 25 -5.9828 1.97522 26 -0.0028 0.00000 27 0.1696 0.00000 28 0.4603 0.00000 29 0.6694 0.00000 30 0.7774 0.00000 31 1.0040 0.00000 32 1.1611 0.00000 33 1.4051 0.00000 34 1.5716 0.00000 35 1.6595 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0149 2.00000 3 -23.6858 2.00000 4 -23.3542 2.00000 5 -14.1270 2.00000 6 -13.4177 2.00000 7 -12.6475 2.00000 8 -11.6135 2.00000 9 -10.6153 2.00000 10 -9.7330 2.00000 11 -9.4760 2.00000 12 -9.2500 2.00000 13 -9.0464 2.00000 14 -8.6070 2.00000 15 -8.4677 2.00000 16 -8.2255 2.00000 17 -7.9496 2.00000 18 -7.7766 2.00000 19 -7.1366 2.00000 20 -6.9151 2.00000 21 -6.7602 2.00000 22 -6.5724 2.00000 23 -6.3215 2.00249 24 -6.1943 2.02532 25 -5.9823 1.97376 26 0.0215 0.00000 27 0.1403 0.00000 28 0.5792 0.00000 29 0.7110 0.00000 30 0.8430 0.00000 31 1.0173 0.00000 32 1.1962 0.00000 33 1.2536 0.00000 34 1.4599 0.00000 35 1.5327 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0148 2.00000 3 -23.6857 2.00000 4 -23.3543 2.00000 5 -14.1271 2.00000 6 -13.4174 2.00000 7 -12.6477 2.00000 8 -11.6138 2.00000 9 -10.6155 2.00000 10 -9.7338 2.00000 11 -9.4746 2.00000 12 -9.2517 2.00000 13 -9.0449 2.00000 14 -8.6053 2.00000 15 -8.4683 2.00000 16 -8.2274 2.00000 17 -7.9499 2.00000 18 -7.7766 2.00000 19 -7.1353 2.00000 20 -6.9120 2.00000 21 -6.7608 2.00000 22 -6.5715 2.00000 23 -6.3214 2.00249 24 -6.2017 2.02279 25 -5.9774 1.96015 26 0.0284 0.00000 27 0.1477 0.00000 28 0.5172 0.00000 29 0.6759 0.00000 30 0.8223 0.00000 31 1.0052 0.00000 32 1.1083 0.00000 33 1.2754 0.00000 34 1.4499 0.00000 35 1.7479 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2040 2.00000 2 -24.0149 2.00000 3 -23.6857 2.00000 4 -23.3544 2.00000 5 -14.1274 2.00000 6 -13.4176 2.00000 7 -12.6466 2.00000 8 -11.6135 2.00000 9 -10.6171 2.00000 10 -9.7326 2.00000 11 -9.4763 2.00000 12 -9.2514 2.00000 13 -9.0449 2.00000 14 -8.6068 2.00000 15 -8.4648 2.00000 16 -8.2250 2.00000 17 -7.9469 2.00000 18 -7.7773 2.00000 19 -7.1387 2.00000 20 -6.9118 2.00000 21 -6.7568 2.00000 22 -6.5732 2.00000 23 -6.3268 2.00221 24 -6.1966 2.02449 25 -5.9872 1.98643 26 0.0138 0.00000 27 0.2505 0.00000 28 0.6085 0.00000 29 0.6602 0.00000 30 0.8061 0.00000 31 0.9800 0.00000 32 1.1831 0.00000 33 1.2601 0.00000 34 1.3876 0.00000 35 1.5578 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2038 2.00000 2 -24.0145 2.00000 3 -23.6852 2.00000 4 -23.3539 2.00000 5 -14.1269 2.00000 6 -13.4172 2.00000 7 -12.6474 2.00000 8 -11.6132 2.00000 9 -10.6146 2.00000 10 -9.7328 2.00000 11 -9.4763 2.00000 12 -9.2513 2.00000 13 -9.0439 2.00000 14 -8.6047 2.00000 15 -8.4676 2.00000 16 -8.2262 2.00000 17 -7.9499 2.00000 18 -7.7762 2.00000 19 -7.1366 2.00000 20 -6.9122 2.00000 21 -6.7601 2.00000 22 -6.5714 2.00000 23 -6.3219 2.00247 24 -6.1952 2.02499 25 -5.9815 1.97155 26 0.0530 0.00000 27 0.2079 0.00000 28 0.5719 0.00000 29 0.6601 0.00000 30 0.9455 0.00000 31 1.0765 0.00000 32 1.1387 0.00000 33 1.2793 0.00000 34 1.4197 0.00000 35 1.5315 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.683 -16.766 -0.038 -0.019 0.002 0.048 0.024 -0.003 -16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.003 -0.038 0.049 -10.248 0.015 -0.038 12.659 -0.020 0.051 -0.019 0.024 0.015 -10.257 0.064 -0.020 12.672 -0.086 0.002 -0.003 -0.038 0.064 -10.349 0.051 -0.086 12.794 0.048 -0.062 12.659 -0.020 0.051 -15.557 0.027 -0.069 0.024 -0.031 -0.020 12.672 -0.086 0.027 -15.573 0.116 -0.003 0.003 0.051 -0.086 12.794 -0.069 0.116 -15.738 total augmentation occupancy for first ion, spin component: 1 3.017 0.577 0.133 0.065 -0.006 0.054 0.026 -0.003 0.577 0.140 0.124 0.062 -0.007 0.024 0.012 -0.001 0.133 0.124 2.264 -0.028 0.077 0.276 -0.020 0.053 0.065 0.062 -0.028 2.296 -0.130 -0.020 0.291 -0.089 -0.006 -0.007 0.077 -0.130 2.466 0.053 -0.089 0.414 0.054 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015 0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025 -0.003 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 0.18806 881.16569 -41.27481 -53.81918 -60.39918 -602.44090 Hartree 724.86811 1331.46593 752.48913 -52.60280 -29.88295 -425.49483 E(xc) -204.08893 -203.57557 -204.39190 0.04587 -0.05981 -0.38429 Local -1298.23837 -2771.09378 -1305.36062 112.21577 85.86291 1011.24269 n-local 17.03167 16.39368 16.00751 0.39771 -0.70485 -0.21302 augment 6.82271 6.77747 8.15079 -0.45523 0.32377 0.70468 Kinetic 742.76473 728.36761 763.68209 -5.79456 4.76924 16.51525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1189540 -2.9659120 -3.1647447 -0.0124164 -0.0908681 -0.0704319 in kB -4.9971174 -4.7519170 -5.0704821 -0.0198932 -0.1455868 -0.1128443 external PRESSURE = -4.9398388 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.280E+02 0.169E+03 0.562E+02 0.288E+02 -.185E+03 -.641E+02 -.894E+00 0.157E+02 0.787E+01 -.909E-04 0.178E-03 0.524E-03 -.553E+02 -.368E+02 0.141E+03 0.511E+02 0.316E+02 -.158E+03 0.413E+01 0.514E+01 0.168E+02 0.507E-03 0.244E-03 0.300E-03 0.129E+02 0.540E+02 -.128E+03 0.768E-02 -.558E+02 0.137E+03 -.129E+02 0.161E+01 -.923E+01 0.185E-04 -.184E-03 0.221E-03 0.105E+03 -.165E+03 0.202E+02 -.139E+03 0.175E+03 -.326E+02 0.345E+02 -.102E+02 0.124E+02 -.862E-03 0.781E-03 0.291E-03 0.110E+03 0.134E+03 0.353E+00 -.112E+03 -.136E+03 -.569E+00 0.285E+01 0.236E+01 0.248E+00 -.481E-03 -.222E-03 0.507E-03 -.157E+03 0.656E+02 0.153E+02 0.161E+03 -.666E+02 -.147E+02 -.364E+01 0.101E+01 -.641E+00 0.735E-03 -.745E-03 0.509E-03 0.824E+02 -.275E+02 -.144E+03 -.839E+02 0.288E+02 0.147E+03 0.150E+01 -.131E+01 -.257E+01 -.159E-03 0.799E-03 -.262E-03 -.191E+02 -.144E+03 0.400E+02 0.186E+02 0.147E+03 -.400E+02 0.576E+00 -.314E+01 0.193E-01 -.119E-03 0.136E-02 0.143E-04 0.918E+01 0.438E+02 -.237E+02 -.920E+01 -.465E+02 0.254E+02 0.228E-01 0.271E+01 -.168E+01 -.635E-04 -.789E-04 0.749E-04 0.440E+02 0.131E+02 0.278E+02 -.464E+02 -.130E+02 -.298E+02 0.246E+01 -.178E+00 0.197E+01 -.524E-04 -.290E-04 0.840E-04 -.324E+02 0.298E+02 0.312E+02 0.339E+02 -.317E+02 -.334E+02 -.150E+01 0.184E+01 0.218E+01 0.606E-04 -.749E-04 -.416E-04 -.416E+02 -.234E+00 -.310E+02 0.434E+02 0.866E+00 0.334E+02 -.182E+01 -.638E+00 -.248E+01 0.587E-04 -.197E-05 0.922E-04 0.481E+02 0.213E+01 -.190E+02 -.513E+02 -.255E+01 0.194E+02 0.315E+01 0.412E+00 -.396E+00 -.381E-04 0.592E-04 0.231E-04 -.109E+02 -.117E+02 -.462E+02 0.124E+02 0.123E+02 0.489E+02 -.150E+01 -.571E+00 -.272E+01 -.120E-04 0.765E-04 0.319E-04 0.294E+02 -.235E+02 0.230E+02 -.324E+02 0.243E+02 -.239E+02 0.293E+01 -.768E+00 0.893E+00 0.843E-05 0.738E-04 -.101E-04 -.270E+02 -.270E+02 0.253E+02 0.291E+02 0.284E+02 -.271E+02 -.211E+01 -.142E+01 0.183E+01 -.138E-04 0.698E-04 -.397E-04 -.182E+02 -.285E+02 -.249E+02 0.187E+02 0.294E+02 0.276E+02 -.494E+00 -.930E+00 -.278E+01 -.156E-04 0.744E-04 0.412E-04 -.707E+02 -.553E+02 0.126E+02 0.781E+02 0.586E+02 -.144E+02 -.736E+01 -.327E+01 0.182E+01 -.620E-03 -.139E-03 0.179E-03 ----------------------------------------------------------------------------------------------- -.200E+02 -.840E+01 -.235E+02 -.284E-13 0.853E-13 0.462E-13 0.200E+02 0.839E+01 0.235E+02 -.114E-02 0.224E-02 0.254E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64962 2.53776 4.76801 -0.037258 -0.010833 0.018966 5.56628 4.76533 3.53341 -0.007974 0.012000 -0.009458 3.25180 3.77214 6.71340 0.026001 -0.109717 -0.046071 2.67602 6.41561 6.28697 -0.012841 -0.021692 -0.018074 3.27238 2.51111 5.66170 0.033921 0.063586 0.031643 5.97969 3.35823 4.27154 0.008062 -0.000559 -0.007187 2.56396 5.13566 7.32492 -0.028648 0.040788 0.022754 5.37370 6.39659 3.63027 0.045402 0.014391 0.010416 3.26196 1.24540 6.44196 0.003709 -0.000174 -0.007628 2.10668 2.59710 4.73772 -0.003112 0.001407 0.000555 6.67152 2.50879 3.27086 0.004404 -0.004667 0.007254 6.84161 3.66671 5.44903 -0.008023 -0.006136 0.000179 1.10396 4.93574 7.50876 -0.006183 -0.002173 0.004050 3.27416 5.40811 8.60530 -0.001754 0.000046 -0.004609 3.99446 6.76211 3.20802 -0.015715 -0.001702 -0.029237 6.37902 7.07250 2.76094 -0.017415 -0.006574 0.014097 5.57888 6.85714 5.04615 -0.025995 -0.007072 -0.005783 3.55516 6.77915 6.09162 0.043420 0.039081 0.018133 ----------------------------------------------------------------------------------- total drift: 0.006751 -0.001819 0.002093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4378049282 eV energy without entropy= -90.4567251840 energy(sigma->0) = -90.44411168 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.233 2.975 0.005 4.214 3 1.235 2.977 0.004 4.216 4 1.246 2.945 0.011 4.201 5 0.671 0.955 0.307 1.933 6 0.671 0.957 0.309 1.936 7 0.675 0.962 0.301 1.938 8 0.687 0.978 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 148.767 User time (sec): 147.563 System time (sec): 1.204 Elapsed time (sec): 148.900 Maximum memory used (kb): 894392. Average memory used (kb): N/A Minor page faults: 169274 Major page faults: 0 Voluntary context switches: 2431