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 02:21:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.226 0.491- 5 1.64 6 1.65 2 0.572 0.465 0.408- 6 1.64 8 1.64 3 0.322 0.352 0.679- 5 1.65 7 1.65 4 0.365 0.578 0.534- 7 1.65 8 1.65 5 0.330 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.605 0.309 0.448- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.297 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.503 0.609 0.449- 16 1.48 17 1.50 2 1.64 4 1.65 9 0.330 0.099 0.661- 5 1.49 10 0.215 0.224 0.484- 5 1.49 11 0.658 0.243 0.326- 6 1.49 12 0.702 0.313 0.561- 6 1.50 13 0.151 0.542 0.663- 7 1.49 14 0.360 0.576 0.792- 7 1.49 15 0.348 0.838 0.441- 18 0.75 16 0.472 0.678 0.322- 8 1.48 17 0.595 0.691 0.534- 8 1.50 18 0.314 0.791 0.490- 15 0.75 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) 0.469729830 0.226180180 0.491102130 0.571987020 0.465191910 0.407776970 0.321995470 0.352117150 0.679192490 0.365139300 0.577557820 0.533914680 0.330240060 0.222439950 0.578070210 0.604790930 0.309460900 0.447589680 0.297153540 0.515152360 0.670874140 0.503396760 0.608708300 0.449099590 0.329734200 0.099430610 0.661306020 0.214581450 0.224281880 0.483807840 0.658171260 0.243456390 0.325551050 0.702373350 0.312876090 0.561041690 0.151223910 0.542105460 0.663358840 0.359506980 0.575729370 0.791687030 0.348293690 0.837628030 0.440951220 0.472252270 0.677984520 0.322151410 0.595278200 0.691214270 0.534018940 0.314237880 0.791002740 0.489563990 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) 0.46972983 0.22618018 0.49110213 0.57198702 0.46519191 0.40777697 0.32199547 0.35211715 0.67919249 0.36513930 0.57755782 0.53391468 0.33024006 0.22243995 0.57807021 0.60479093 0.30946090 0.44758968 0.29715354 0.51515236 0.67087414 0.50339676 0.60870830 0.44909959 0.32973420 0.09943061 0.66130602 0.21458145 0.22428188 0.48380784 0.65817126 0.24345639 0.32555105 0.70237335 0.31287609 0.56104169 0.15122391 0.54210546 0.66335884 0.35950698 0.57572937 0.79168703 0.34829369 0.83762803 0.44095122 0.47225227 0.67798452 0.32215141 0.59527820 0.69121427 0.53401894 0.31423788 0.79100274 0.48956399 position of ions in cartesian coordinates (Angst): 4.69729830 2.26180180 4.91102130 5.71987020 4.65191910 4.07776970 3.21995470 3.52117150 6.79192490 3.65139300 5.77557820 5.33914680 3.30240060 2.22439950 5.78070210 6.04790930 3.09460900 4.47589680 2.97153540 5.15152360 6.70874140 5.03396760 6.08708300 4.49099590 3.29734200 0.99430610 6.61306020 2.14581450 2.24281880 4.83807840 6.58171260 2.43456390 3.25551050 7.02373350 3.12876090 5.61041690 1.51223910 5.42105460 6.63358840 3.59506980 5.75729370 7.91687030 3.48293690 8.37628030 4.40951220 4.72252270 6.77984520 3.22151410 5.95278200 6.91214270 5.34018940 3.14237880 7.91002740 4.89563990 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1347 Maximum index for augmentation-charges 4059 (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) : 0.3757112E+03 (-0.1427463E+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 = 1099.90119936 -Hartree energ DENC = -2891.74903429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22364877 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00971667 eigenvalues EBANDS = -265.37968135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.71123381 eV energy without entropy = 375.72095048 energy(sigma->0) = 375.71447270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3724176E+03 (-0.3598131E+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 = 1099.90119936 -Hartree energ DENC = -2891.74903429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22364877 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00561672 eigenvalues EBANDS = -637.81260742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29364113 eV energy without entropy = 3.28802440 energy(sigma->0) = 3.29176889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9967645E+02 (-0.9934911E+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 = 1099.90119936 -Hartree energ DENC = -2891.74903429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22364877 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01497835 eigenvalues EBANDS = -737.49842302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.38281284 eV energy without entropy = -96.39779119 energy(sigma->0) = -96.38780563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4600178E+01 (-0.4588144E+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 = 1099.90119936 -Hartree energ DENC = -2891.74903429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22364877 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01960971 eigenvalues EBANDS = -742.10323206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98299053 eV energy without entropy = -101.00260023 energy(sigma->0) = -100.98952710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9321316E-01 (-0.9317684E-01) number of electron 50.0000035 magnetization augmentation part 2.6959535 magnetization Broyden mixing: rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01 rms(prec ) = 0.27607E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -2891.74903429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22364877 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01924032 eigenvalues EBANDS = -742.19607583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07620368 eV energy without entropy = -101.09544401 energy(sigma->0) = -101.08261712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8576895E+01 (-0.3071582E+01) number of electron 50.0000031 magnetization augmentation part 2.1289060 magnetization Broyden mixing: rms(total) = 0.11820E+01 rms(broyden)= 0.11816E+01 rms(prec ) = 0.13137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -2993.31028012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99362542 PAW double counting = 3143.70824766 -3082.08759827 entropy T*S EENTRO = 0.02031882 eigenvalues EBANDS = -637.35997304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.49930895 eV energy without entropy = -92.51962778 energy(sigma->0) = -92.50608190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8497413E+00 (-0.1659331E+00) number of electron 50.0000031 magnetization augmentation part 2.0422882 magnetization Broyden mixing: rms(total) = 0.48034E+00 rms(broyden)= 0.48028E+00 rms(prec ) = 0.58489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1149 1.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3019.66968187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13715210 PAW double counting = 4838.58933121 -4777.09157065 entropy T*S EENTRO = 0.01762933 eigenvalues EBANDS = -612.16877837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64956770 eV energy without entropy = -91.66719703 energy(sigma->0) = -91.65544415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3779861E+00 (-0.5540916E-01) number of electron 50.0000031 magnetization augmentation part 2.0615789 magnetization Broyden mixing: rms(total) = 0.16279E+00 rms(broyden)= 0.16277E+00 rms(prec ) = 0.22261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.1853 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3035.33279048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42522327 PAW double counting = 5595.19068246 -5533.70093269 entropy T*S EENTRO = 0.01541101 eigenvalues EBANDS = -597.40552570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27158158 eV energy without entropy = -91.28699258 energy(sigma->0) = -91.27671858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8312736E-01 (-0.1299552E-01) number of electron 50.0000030 magnetization augmentation part 2.0634829 magnetization Broyden mixing: rms(total) = 0.42407E-01 rms(broyden)= 0.42386E-01 rms(prec ) = 0.86080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5931 2.4744 1.0952 1.0952 1.7076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3051.18357898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42012651 PAW double counting = 5889.52047474 -5828.08398956 entropy T*S EENTRO = 0.01503792 eigenvalues EBANDS = -582.41287539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18845421 eV energy without entropy = -91.20349213 energy(sigma->0) = -91.19346685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9554115E-02 (-0.4728475E-02) number of electron 50.0000030 magnetization augmentation part 2.0529300 magnetization Broyden mixing: rms(total) = 0.30821E-01 rms(broyden)= 0.30809E-01 rms(prec ) = 0.53408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 2.4945 2.4945 0.9507 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3061.52124920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82929661 PAW double counting = 5905.37294775 -5843.95124439 entropy T*S EENTRO = 0.01517364 eigenvalues EBANDS = -572.46017507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17890010 eV energy without entropy = -91.19407374 energy(sigma->0) = -91.18395798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5140170E-02 (-0.1441040E-02) number of electron 50.0000030 magnetization augmentation part 2.0608967 magnetization Broyden mixing: rms(total) = 0.16186E-01 rms(broyden)= 0.16177E-01 rms(prec ) = 0.30734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 2.7999 2.1496 1.7913 0.9329 1.1400 1.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3062.53057289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71423822 PAW double counting = 5812.89608906 -5751.42444582 entropy T*S EENTRO = 0.01510140 eigenvalues EBANDS = -571.39080080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18404027 eV energy without entropy = -91.19914167 energy(sigma->0) = -91.18907407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2633162E-02 (-0.3022157E-03) number of electron 50.0000030 magnetization augmentation part 2.0617807 magnetization Broyden mixing: rms(total) = 0.13986E-01 rms(broyden)= 0.13986E-01 rms(prec ) = 0.21959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7732 3.5424 2.6396 1.8877 0.9787 1.0678 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3065.34407384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80773591 PAW double counting = 5833.17199678 -5771.69738272 entropy T*S EENTRO = 0.01503665 eigenvalues EBANDS = -568.67633676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18667343 eV energy without entropy = -91.20171008 energy(sigma->0) = -91.19168565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.3925463E-02 (-0.3094863E-03) number of electron 50.0000030 magnetization augmentation part 2.0570365 magnetization Broyden mixing: rms(total) = 0.58834E-02 rms(broyden)= 0.58753E-02 rms(prec ) = 0.99784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7998 4.1924 2.4436 2.3433 0.9880 1.1102 1.1102 1.1052 1.1052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.25736427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84366095 PAW double counting = 5843.23849445 -5781.76959460 entropy T*S EENTRO = 0.01505784 eigenvalues EBANDS = -566.79720382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19059889 eV energy without entropy = -91.20565673 energy(sigma->0) = -91.19561817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2350645E-02 (-0.4443543E-04) number of electron 50.0000030 magnetization augmentation part 2.0570460 magnetization Broyden mixing: rms(total) = 0.49223E-02 rms(broyden)= 0.49218E-02 rms(prec ) = 0.72619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 5.6033 2.6525 2.5322 1.5644 0.9205 1.0996 1.0996 1.0833 1.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.85344591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85671080 PAW double counting = 5849.57220353 -5788.10294107 entropy T*S EENTRO = 0.01507711 eigenvalues EBANDS = -566.21690455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19294954 eV energy without entropy = -91.20802664 energy(sigma->0) = -91.19797524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2593737E-02 (-0.3220755E-04) number of electron 50.0000030 magnetization augmentation part 2.0575450 magnetization Broyden mixing: rms(total) = 0.29023E-02 rms(broyden)= 0.29018E-02 rms(prec ) = 0.41172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 6.2940 2.7785 2.3201 2.0231 1.1091 1.1091 0.9335 0.9335 1.0957 1.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3068.05920768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85324987 PAW double counting = 5845.96807786 -5784.49984382 entropy T*S EENTRO = 0.01509525 eigenvalues EBANDS = -566.00926532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19554328 eV energy without entropy = -91.21063853 energy(sigma->0) = -91.20057503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8746742E-03 (-0.2222021E-04) number of electron 50.0000030 magnetization augmentation part 2.0588291 magnetization Broyden mixing: rms(total) = 0.20734E-02 rms(broyden)= 0.20717E-02 rms(prec ) = 0.28629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0479 6.7277 3.2664 2.6250 1.9858 1.1596 1.1596 1.4152 1.1621 1.1621 0.9316 0.9316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.84086132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83663329 PAW double counting = 5838.62310457 -5777.15197689 entropy T*S EENTRO = 0.01507628 eigenvalues EBANDS = -566.21474443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19641795 eV energy without entropy = -91.21149423 energy(sigma->0) = -91.20144338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.6182415E-03 (-0.8167374E-05) number of electron 50.0000030 magnetization augmentation part 2.0584854 magnetization Broyden mixing: rms(total) = 0.10087E-02 rms(broyden)= 0.10081E-02 rms(prec ) = 0.13170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0674 7.1871 3.7795 2.6556 2.2754 1.7926 1.1092 1.1092 1.0947 1.0947 0.9115 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.88252228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83886894 PAW double counting = 5841.88933400 -5780.41921291 entropy T*S EENTRO = 0.01506536 eigenvalues EBANDS = -566.17491984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19703619 eV energy without entropy = -91.21210155 energy(sigma->0) = -91.20205798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1501939E-03 (-0.1616526E-05) number of electron 50.0000030 magnetization augmentation part 2.0583648 magnetization Broyden mixing: rms(total) = 0.62254E-03 rms(broyden)= 0.62245E-03 rms(prec ) = 0.81123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0518 7.4581 4.0175 2.6432 2.3852 1.7653 1.1306 1.1306 1.1139 1.1139 1.0526 1.0526 0.9052 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.85792091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83784557 PAW double counting = 5842.03217288 -5780.56211347 entropy T*S EENTRO = 0.01506627 eigenvalues EBANDS = -566.19858728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19718638 eV energy without entropy = -91.21225266 energy(sigma->0) = -91.20220848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4974855E-04 (-0.8837054E-06) number of electron 50.0000030 magnetization augmentation part 2.0582836 magnetization Broyden mixing: rms(total) = 0.28956E-03 rms(broyden)= 0.28918E-03 rms(prec ) = 0.39376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0240 7.6110 4.1848 2.4832 2.4832 1.5125 1.5125 1.1811 1.1811 1.1839 1.1839 0.9906 0.9906 0.9638 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.85347683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83775629 PAW double counting = 5841.86491720 -5780.39494196 entropy T*S EENTRO = 0.01507343 eigenvalues EBANDS = -566.20291482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19723613 eV energy without entropy = -91.21230956 energy(sigma->0) = -91.20226061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.3735147E-04 (-0.3997620E-06) number of electron 50.0000030 magnetization augmentation part 2.0582814 magnetization Broyden mixing: rms(total) = 0.23865E-03 rms(broyden)= 0.23860E-03 rms(prec ) = 0.31554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0780 7.8845 4.7171 2.7708 2.6316 1.9195 1.9195 1.1162 1.1162 1.1079 1.1079 1.0867 1.0867 0.9429 0.9429 0.8201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.85255953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83779743 PAW double counting = 5842.17151297 -5780.70160462 entropy T*S EENTRO = 0.01507732 eigenvalues EBANDS = -566.20384761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19727348 eV energy without entropy = -91.21235081 energy(sigma->0) = -91.20229926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1948392E-04 (-0.2849770E-06) number of electron 50.0000030 magnetization augmentation part 2.0582454 magnetization Broyden mixing: rms(total) = 0.18695E-03 rms(broyden)= 0.18692E-03 rms(prec ) = 0.23145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0417 7.8840 4.8587 2.7541 2.7541 1.8646 1.8646 1.2241 1.2241 1.1669 1.1669 1.1356 1.1356 0.9209 0.9209 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.85878013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83834759 PAW double counting = 5842.55755150 -5781.08776390 entropy T*S EENTRO = 0.01507616 eigenvalues EBANDS = -566.19807475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19729297 eV energy without entropy = -91.21236913 energy(sigma->0) = -91.20231835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3044237E-05 (-0.1001364E-06) number of electron 50.0000030 magnetization augmentation part 2.0582454 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.90119936 -Hartree energ DENC = -3067.86133160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83848738 PAW double counting = 5842.54906563 -5781.07930862 entropy T*S EENTRO = 0.01507153 eigenvalues EBANDS = -566.19563089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19729601 eV energy without entropy = -91.21236755 energy(sigma->0) = -91.20231986 -------------------------------------------------------------------------------------------------------- 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 -79.6896 2 -79.6623 3 -79.7155 4 -79.7303 5 -93.1367 6 -93.1243 7 -93.2075 8 -93.1775 9 -39.6747 10 -39.6498 11 -39.6385 12 -39.6166 13 -39.7377 14 -39.7570 15 -40.3735 16 -39.7117 17 -39.6848 18 -40.4689 E-fermi : -5.7309 XC(G=0): -2.5812 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3061 2.00000 2 -23.7898 2.00000 3 -23.7541 2.00000 4 -23.2195 2.00000 5 -14.2665 2.00000 6 -13.0816 2.00000 7 -12.9909 2.00000 8 -11.0424 2.00000 9 -10.4135 2.00000 10 -9.7472 2.00000 11 -9.5819 2.00000 12 -9.2391 2.00000 13 -9.1519 2.00000 14 -8.8408 2.00000 15 -8.6584 2.00000 16 -8.5146 2.00000 17 -8.0891 2.00000 18 -7.6211 2.00000 19 -7.6001 2.00000 20 -7.1544 2.00000 21 -6.9852 2.00000 22 -6.7499 2.00000 23 -6.2118 2.00351 24 -6.1777 2.00699 25 -5.8947 1.98946 26 0.1762 0.00000 27 0.3478 0.00000 28 0.4293 0.00000 29 0.5922 0.00000 30 0.8087 0.00000 31 1.3182 0.00000 32 1.4081 0.00000 33 1.5179 0.00000 34 1.5312 0.00000 35 1.7603 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3065 2.00000 2 -23.7903 2.00000 3 -23.7546 2.00000 4 -23.2201 2.00000 5 -14.2667 2.00000 6 -13.0821 2.00000 7 -12.9911 2.00000 8 -11.0430 2.00000 9 -10.4124 2.00000 10 -9.7476 2.00000 11 -9.5830 2.00000 12 -9.2397 2.00000 13 -9.1533 2.00000 14 -8.8409 2.00000 15 -8.6588 2.00000 16 -8.5150 2.00000 17 -8.0896 2.00000 18 -7.6224 2.00000 19 -7.6007 2.00000 20 -7.1554 2.00000 21 -6.9861 2.00000 22 -6.7510 2.00000 23 -6.2130 2.00342 24 -6.1744 2.00744 25 -5.9008 2.00323 26 0.2793 0.00000 27 0.3675 0.00000 28 0.4869 0.00000 29 0.6607 0.00000 30 0.7864 0.00000 31 0.9655 0.00000 32 1.3694 0.00000 33 1.5127 0.00000 34 1.6325 0.00000 35 1.7271 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3065 2.00000 2 -23.7903 2.00000 3 -23.7546 2.00000 4 -23.2201 2.00000 5 -14.2658 2.00000 6 -13.0846 2.00000 7 -12.9914 2.00000 8 -11.0406 2.00000 9 -10.3833 2.00000 10 -9.7806 2.00000 11 -9.6033 2.00000 12 -9.2704 2.00000 13 -9.1508 2.00000 14 -8.8329 2.00000 15 -8.5851 2.00000 16 -8.5106 2.00000 17 -8.1219 2.00000 18 -7.6218 2.00000 19 -7.5888 2.00000 20 -7.1549 2.00000 21 -6.9828 2.00000 22 -6.7690 2.00000 23 -6.2224 2.00279 24 -6.1788 2.00684 25 -5.8885 1.97373 26 0.2454 0.00000 27 0.4103 0.00000 28 0.4951 0.00000 29 0.6196 0.00000 30 0.9093 0.00000 31 1.1426 0.00000 32 1.2778 0.00000 33 1.5532 0.00000 34 1.6324 0.00000 35 1.6895 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3065 2.00000 2 -23.7903 2.00000 3 -23.7545 2.00000 4 -23.2201 2.00000 5 -14.2667 2.00000 6 -13.0820 2.00000 7 -12.9912 2.00000 8 -11.0429 2.00000 9 -10.4134 2.00000 10 -9.7478 2.00000 11 -9.5824 2.00000 12 -9.2395 2.00000 13 -9.1529 2.00000 14 -8.8412 2.00000 15 -8.6588 2.00000 16 -8.5142 2.00000 17 -8.0901 2.00000 18 -7.6222 2.00000 19 -7.6007 2.00000 20 -7.1558 2.00000 21 -6.9842 2.00000 22 -6.7508 2.00000 23 -6.2136 2.00338 24 -6.1784 2.00689 25 -5.8965 1.99372 26 0.2460 0.00000 27 0.3918 0.00000 28 0.5460 0.00000 29 0.5966 0.00000 30 0.7673 0.00000 31 0.8624 0.00000 32 1.3319 0.00000 33 1.5603 0.00000 34 1.6745 0.00000 35 1.7642 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3066 2.00000 2 -23.7903 2.00000 3 -23.7544 2.00000 4 -23.2201 2.00000 5 -14.2658 2.00000 6 -13.0847 2.00000 7 -12.9914 2.00000 8 -11.0405 2.00000 9 -10.3819 2.00000 10 -9.7801 2.00000 11 -9.6044 2.00000 12 -9.2705 2.00000 13 -9.1517 2.00000 14 -8.8324 2.00000 15 -8.5854 2.00000 16 -8.5100 2.00000 17 -8.1220 2.00000 18 -7.6219 2.00000 19 -7.5890 2.00000 20 -7.1551 2.00000 21 -6.9832 2.00000 22 -6.7688 2.00000 23 -6.2230 2.00276 24 -6.1748 2.00739 25 -5.8939 1.98751 26 0.3084 0.00000 27 0.4993 0.00000 28 0.5644 0.00000 29 0.6844 0.00000 30 0.9183 0.00000 31 0.9698 0.00000 32 1.3065 0.00000 33 1.4057 0.00000 34 1.4866 0.00000 35 1.6667 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3065 2.00000 2 -23.7903 2.00000 3 -23.7546 2.00000 4 -23.2200 2.00000 5 -14.2658 2.00000 6 -13.0846 2.00000 7 -12.9913 2.00000 8 -11.0406 2.00000 9 -10.3829 2.00000 10 -9.7806 2.00000 11 -9.6034 2.00000 12 -9.2704 2.00000 13 -9.1514 2.00000 14 -8.8330 2.00000 15 -8.5848 2.00000 16 -8.5099 2.00000 17 -8.1224 2.00000 18 -7.6218 2.00000 19 -7.5888 2.00000 20 -7.1551 2.00000 21 -6.9814 2.00000 22 -6.7690 2.00000 23 -6.2231 2.00275 24 -6.1788 2.00685 25 -5.8895 1.97658 26 0.3113 0.00000 27 0.3744 0.00000 28 0.5748 0.00000 29 0.6973 0.00000 30 0.9313 0.00000 31 1.0180 0.00000 32 1.2670 0.00000 33 1.4124 0.00000 34 1.5143 0.00000 35 1.6694 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3065 2.00000 2 -23.7902 2.00000 3 -23.7546 2.00000 4 -23.2201 2.00000 5 -14.2668 2.00000 6 -13.0821 2.00000 7 -12.9911 2.00000 8 -11.0431 2.00000 9 -10.4121 2.00000 10 -9.7478 2.00000 11 -9.5830 2.00000 12 -9.2397 2.00000 13 -9.1539 2.00000 14 -8.8407 2.00000 15 -8.6585 2.00000 16 -8.5139 2.00000 17 -8.0902 2.00000 18 -7.6224 2.00000 19 -7.6009 2.00000 20 -7.1556 2.00000 21 -6.9848 2.00000 22 -6.7508 2.00000 23 -6.2139 2.00335 24 -6.1743 2.00746 25 -5.9018 2.00531 26 0.2579 0.00000 27 0.4042 0.00000 28 0.5470 0.00000 29 0.7251 0.00000 30 0.8620 0.00000 31 1.0336 0.00000 32 1.1788 0.00000 33 1.3600 0.00000 34 1.6048 0.00000 35 1.7316 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3061 2.00000 2 -23.7899 2.00000 3 -23.7541 2.00000 4 -23.2197 2.00000 5 -14.2657 2.00000 6 -13.0845 2.00000 7 -12.9911 2.00000 8 -11.0401 2.00000 9 -10.3814 2.00000 10 -9.7799 2.00000 11 -9.6042 2.00000 12 -9.2702 2.00000 13 -9.1520 2.00000 14 -8.8321 2.00000 15 -8.5847 2.00000 16 -8.5089 2.00000 17 -8.1221 2.00000 18 -7.6213 2.00000 19 -7.5883 2.00000 20 -7.1545 2.00000 21 -6.9815 2.00000 22 -6.7682 2.00000 23 -6.2235 2.00273 24 -6.1743 2.00746 25 -5.8943 1.98844 26 0.3187 0.00000 27 0.4521 0.00000 28 0.5922 0.00000 29 0.7411 0.00000 30 1.0116 0.00000 31 1.2059 0.00000 32 1.2149 0.00000 33 1.3383 0.00000 34 1.5204 0.00000 35 1.5888 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 13.681 -16.763 -0.038 -0.021 0.002 0.048 0.027 -0.003 -16.763 20.569 0.048 0.027 -0.003 -0.061 -0.034 0.004 -0.038 0.048 -10.247 0.013 -0.040 12.658 -0.017 0.053 -0.021 0.027 0.013 -10.250 0.061 -0.017 12.662 -0.081 0.002 -0.003 -0.040 0.061 -10.349 0.053 -0.081 12.794 0.048 -0.061 12.658 -0.017 0.053 -15.555 0.023 -0.071 0.027 -0.034 -0.017 12.662 -0.081 0.023 -15.560 0.109 -0.003 0.004 0.053 -0.081 12.794 -0.071 0.109 -15.737 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.132 0.072 -0.009 0.053 0.029 -0.003 0.573 0.139 0.124 0.069 -0.008 0.024 0.013 -0.001 0.132 0.124 2.260 -0.028 0.077 0.277 -0.018 0.054 0.072 0.069 -0.028 2.289 -0.120 -0.018 0.285 -0.083 -0.009 -0.008 0.077 -0.120 2.466 0.054 -0.083 0.416 0.053 0.024 0.277 -0.018 0.054 0.038 -0.005 0.015 0.029 0.013 -0.018 0.285 -0.083 -0.005 0.041 -0.023 -0.003 -0.001 0.054 -0.083 0.416 0.015 -0.023 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 146.33533 1229.35692 -275.79314 -57.54024 -83.47842 -726.68987 Hartree 844.19281 1679.04320 544.61273 -50.48041 -55.66438 -473.61038 E(xc) -204.51546 -203.92252 -204.77689 -0.02338 -0.14595 -0.66779 Local -1568.83711 -3468.00005 -856.80942 109.78542 134.25117 1175.66583 n-local 14.32723 14.73677 15.14204 0.26520 0.55622 1.01862 augment 7.64074 6.91989 7.89070 -0.09602 0.09061 0.73122 Kinetic 750.11683 732.03141 758.56693 -3.09740 4.34346 23.56935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2065894 -2.3013264 -3.6340026 -1.1868268 -0.0472922 0.0169895 in kB -5.1375249 -3.6871331 -5.8223165 -1.9015070 -0.0757705 0.0272203 external PRESSURE = -4.8823248 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 ----------------------------------------------------------------------------------------------- -.341E+02 0.186E+03 0.655E+02 0.351E+02 -.201E+03 -.743E+02 -.960E+00 0.156E+02 0.874E+01 0.104E-04 -.639E-03 -.196E-03 -.144E+03 -.471E+02 0.150E+03 0.151E+03 0.495E+02 -.167E+03 -.672E+01 -.228E+01 0.165E+02 0.360E-03 0.809E-04 -.785E-03 0.765E+02 0.638E+02 -.200E+03 -.732E+02 -.700E+02 0.221E+03 -.335E+01 0.639E+01 -.212E+02 0.710E-04 -.321E-03 0.909E-03 0.104E+03 -.134E+03 0.268E+02 -.117E+03 0.140E+03 -.368E+02 0.136E+02 -.585E+01 0.102E+02 -.409E-03 0.257E-03 -.161E-03 0.115E+03 0.144E+03 -.105E+02 -.118E+03 -.146E+03 0.104E+02 0.261E+01 0.213E+01 0.461E-01 0.235E-03 0.316E-03 0.287E-03 -.166E+03 0.825E+02 0.363E+02 0.169E+03 -.834E+02 -.365E+02 -.324E+01 0.848E+00 0.217E+00 -.352E-03 0.249E-03 -.147E-03 0.103E+03 -.912E+02 -.134E+03 -.105E+03 0.929E+02 0.136E+03 0.187E+01 -.174E+01 -.251E+01 0.136E-03 -.400E-03 -.999E-05 -.725E+02 -.157E+03 0.598E+02 0.740E+02 0.159E+03 -.610E+02 -.155E+01 -.288E+01 0.128E+01 -.347E-04 -.403E-03 -.101E-03 0.100E+02 0.422E+02 -.279E+02 -.100E+02 -.449E+02 0.297E+02 0.115E-01 0.266E+01 -.180E+01 -.873E-05 -.788E-04 0.655E-04 0.452E+02 0.156E+02 0.274E+02 -.476E+02 -.156E+02 -.294E+02 0.244E+01 -.226E-01 0.199E+01 -.639E-04 -.958E-05 -.285E-04 -.294E+02 0.256E+02 0.400E+02 0.306E+02 -.270E+02 -.426E+02 -.113E+01 0.141E+01 0.265E+01 0.236E-04 -.421E-04 -.101E-03 -.449E+02 0.860E+01 -.292E+02 0.468E+02 -.863E+01 0.315E+02 -.204E+01 -.968E-01 -.235E+01 0.746E-04 0.117E-04 0.807E-04 0.511E+02 -.158E+02 -.109E+02 -.542E+02 0.164E+02 0.108E+02 0.314E+01 -.572E+00 0.162E+00 -.909E-04 0.788E-06 0.450E-04 -.764E+01 -.249E+02 -.482E+02 0.897E+01 0.262E+02 0.508E+02 -.133E+01 -.129E+01 -.259E+01 0.289E-04 0.379E-04 0.120E-03 0.958E+00 -.287E+02 0.219E+02 0.111E+01 0.319E+02 -.251E+02 -.222E+01 -.310E+01 0.324E+01 0.167E-04 0.359E-04 0.164E-04 0.160E+01 -.302E+02 0.454E+02 -.234E+01 0.317E+02 -.482E+02 0.669E+00 -.152E+01 0.280E+01 0.760E-06 0.536E-04 -.112E-03 -.362E+02 -.352E+02 -.189E+02 0.380E+02 0.368E+02 0.206E+02 -.190E+01 -.173E+01 -.175E+01 0.468E-04 0.737E-04 0.455E-04 0.249E+02 -.144E+02 -.691E+01 -.272E+02 0.116E+02 0.100E+02 0.232E+01 0.312E+01 -.323E+01 0.893E-05 0.160E-04 0.397E-04 ----------------------------------------------------------------------------------------------- -.223E+01 -.111E+02 -.124E+02 -.355E-13 0.551E-13 0.355E-13 0.223E+01 0.111E+02 0.124E+02 0.525E-04 -.762E-03 -.334E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69730 2.26180 4.91102 0.035769 0.068199 0.013237 5.71987 4.65192 4.07777 0.030125 0.109355 0.026105 3.21995 3.52117 6.79192 -0.033551 0.167797 0.012766 3.65139 5.77558 5.33915 -0.018934 -0.173286 0.187375 3.30240 2.22440 5.78070 0.045042 -0.087666 -0.035058 6.04791 3.09461 4.47590 0.055487 -0.033927 -0.025944 2.97154 5.15152 6.70874 0.082922 -0.063243 -0.155807 5.03397 6.08708 4.49100 0.034282 -0.201861 0.099365 3.29734 0.99431 6.61306 0.019060 0.021171 0.016096 2.14581 2.24282 4.83808 0.051570 0.019910 -0.003192 6.58171 2.43456 3.25551 0.046343 -0.007230 0.079907 7.02373 3.12876 5.61042 -0.076030 -0.128664 -0.068448 1.51224 5.42105 6.63359 -0.007615 0.029078 -0.005096 3.59507 5.75729 7.91687 0.002130 -0.010627 -0.025587 3.48294 8.37628 4.40951 -0.145884 0.158140 0.084840 4.72252 6.77985 3.22151 -0.065505 -0.019022 -0.026938 5.95278 6.91214 5.34019 -0.045811 -0.149280 -0.064676 3.14238 7.91003 4.89564 -0.009399 0.301157 -0.108945 ----------------------------------------------------------------------------------- total drift: 0.004967 -0.003078 -0.007486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1972960130 eV energy without entropy= -91.2123675459 energy(sigma->0) = -91.20231986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.235 2.977 0.005 4.217 3 1.239 2.965 0.005 4.209 4 1.235 2.972 0.005 4.212 5 0.672 0.956 0.304 1.932 6 0.671 0.953 0.306 1.930 7 0.673 0.952 0.299 1.924 8 0.673 0.950 0.302 1.925 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 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.151 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.23 26.10 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 158.161 User time (sec): 157.237 System time (sec): 0.924 Elapsed time (sec): 158.342 Maximum memory used (kb): 887256. Average memory used (kb): N/A Minor page faults: 175974 Major page faults: 0 Voluntary context switches: 2551