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 2024.09.29 23:36:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.229 0.483- 5 1.64 6 1.65 2 0.521 0.479 0.402- 6 1.64 8 1.66 3 0.327 0.364 0.673- 7 1.63 5 1.65 4 0.340 0.608 0.577- 18 0.98 7 1.66 5 0.331 0.232 0.574- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.587 0.334 0.438- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.278 0.518 0.701- 14 1.49 13 1.49 3 1.63 4 1.66 8 0.523 0.645 0.405- 16 1.48 17 1.49 15 1.51 2 1.66 9 0.330 0.115 0.665- 5 1.48 10 0.213 0.234 0.482- 5 1.49 11 0.652 0.276 0.318- 6 1.49 12 0.683 0.350 0.550- 6 1.49 13 0.130 0.528 0.702- 7 1.49 14 0.338 0.563 0.829- 7 1.49 15 0.396 0.727 0.393- 8 1.51 16 0.584 0.683 0.276- 8 1.48 17 0.604 0.694 0.520- 8 1.49 18 0.306 0.693 0.543- 4 0.98 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) 0.467691000 0.228759690 0.483340210 0.520525110 0.479393180 0.402438530 0.326985130 0.364228060 0.672792020 0.340084520 0.608151420 0.576848090 0.330634340 0.232415640 0.573813800 0.586638230 0.333602710 0.438149930 0.278353510 0.517616480 0.701043720 0.522891070 0.645374720 0.404873990 0.330318420 0.115183260 0.664925420 0.212985810 0.233980450 0.481931120 0.652115740 0.276182550 0.317633290 0.683317110 0.350011760 0.550376510 0.129637150 0.528171400 0.701595890 0.338202690 0.562799850 0.829484260 0.395994110 0.726801660 0.393397830 0.584111790 0.683328500 0.276048000 0.603689980 0.693695050 0.519775220 0.305910440 0.692821590 0.542590140 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) 0.46769100 0.22875969 0.48334021 0.52052511 0.47939318 0.40243853 0.32698513 0.36422806 0.67279202 0.34008452 0.60815142 0.57684809 0.33063434 0.23241564 0.57381380 0.58663823 0.33360271 0.43814993 0.27835351 0.51761648 0.70104372 0.52289107 0.64537472 0.40487399 0.33031842 0.11518326 0.66492542 0.21298581 0.23398045 0.48193112 0.65211574 0.27618255 0.31763329 0.68331711 0.35001176 0.55037651 0.12963715 0.52817140 0.70159589 0.33820269 0.56279985 0.82948426 0.39599411 0.72680166 0.39339783 0.58411179 0.68332850 0.27604800 0.60368998 0.69369505 0.51977522 0.30591044 0.69282159 0.54259014 position of ions in cartesian coordinates (Angst): 4.67691000 2.28759690 4.83340210 5.20525110 4.79393180 4.02438530 3.26985130 3.64228060 6.72792020 3.40084520 6.08151420 5.76848090 3.30634340 2.32415640 5.73813800 5.86638230 3.33602710 4.38149930 2.78353510 5.17616480 7.01043720 5.22891070 6.45374720 4.04873990 3.30318420 1.15183260 6.64925420 2.12985810 2.33980450 4.81931120 6.52115740 2.76182550 3.17633290 6.83317110 3.50011760 5.50376510 1.29637150 5.28171400 7.01595890 3.38202690 5.62799850 8.29484260 3.95994110 7.26801660 3.93397830 5.84111790 6.83328500 2.76048000 6.03689980 6.93695050 5.19775220 3.05910440 6.92821590 5.42590140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3705069E+03 (-0.1431188E+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 = 1053.56310088 -Hartree energ DENC = -2846.84501069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24897736 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01257676 eigenvalues EBANDS = -269.17240151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.50690728 eV energy without entropy = 370.51948403 energy(sigma->0) = 370.51109953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3663825E+03 (-0.3537454E+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 = 1053.56310088 -Hartree energ DENC = -2846.84501069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24897736 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00299400 eigenvalues EBANDS = -635.57051379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.12436575 eV energy without entropy = 4.12137175 energy(sigma->0) = 4.12336775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9939551E+02 (-0.9907548E+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 = 1053.56310088 -Hartree energ DENC = -2846.84501069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24897736 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03070768 eigenvalues EBANDS = -734.99373423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.27114101 eV energy without entropy = -95.30184869 energy(sigma->0) = -95.28137690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4441157E+01 (-0.4429848E+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 = 1053.56310088 -Hartree energ DENC = -2846.84501069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24897736 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03775472 eigenvalues EBANDS = -739.44193865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.71229839 eV energy without entropy = -99.75005311 energy(sigma->0) = -99.72488330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8619678E-01 (-0.8615480E-01) number of electron 50.0000061 magnetization augmentation part 2.6709805 magnetization Broyden mixing: rms(total) = 0.22135E+01 rms(broyden)= 0.22124E+01 rms(prec ) = 0.27206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -2846.84501069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24897736 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03752693 eigenvalues EBANDS = -739.52790765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.79849517 eV energy without entropy = -99.83602211 energy(sigma->0) = -99.81100415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8466837E+01 (-0.2997500E+01) number of electron 50.0000049 magnetization augmentation part 2.1166405 magnetization Broyden mixing: rms(total) = 0.11547E+01 rms(broyden)= 0.11543E+01 rms(prec ) = 0.12908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 1.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -2948.94938768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87386450 PAW double counting = 3093.77774971 -3032.17794367 entropy T*S EENTRO = 0.02601482 eigenvalues EBANDS = -634.08020777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33165801 eV energy without entropy = -91.35767284 energy(sigma->0) = -91.34032962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8473542E+00 (-0.1732157E+00) number of electron 50.0000047 magnetization augmentation part 2.0290458 magnetization Broyden mixing: rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00 rms(prec ) = 0.58892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.1276 1.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -2975.65508278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96251152 PAW double counting = 4701.75013791 -4640.27448713 entropy T*S EENTRO = 0.02335928 eigenvalues EBANDS = -608.48899466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48430379 eV energy without entropy = -90.50766306 energy(sigma->0) = -90.49209021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4002835E+00 (-0.5639830E-01) number of electron 50.0000048 magnetization augmentation part 2.0508798 magnetization Broyden mixing: rms(total) = 0.16394E+00 rms(broyden)= 0.16393E+00 rms(prec ) = 0.22911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1823 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -2991.17757149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20775957 PAW double counting = 5413.52049319 -5352.04932691 entropy T*S EENTRO = 0.02126727 eigenvalues EBANDS = -593.80489402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08402031 eV energy without entropy = -90.10528757 energy(sigma->0) = -90.09110939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9397003E-01 (-0.1338536E-01) number of electron 50.0000048 magnetization augmentation part 2.0543688 magnetization Broyden mixing: rms(total) = 0.44002E-01 rms(broyden)= 0.43979E-01 rms(prec ) = 0.91965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.3925 1.1085 1.1085 1.4968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3007.38866197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20932080 PAW double counting = 5693.31151534 -5631.89259542 entropy T*S EENTRO = 0.01723929 eigenvalues EBANDS = -578.44512039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99005028 eV energy without entropy = -90.00728957 energy(sigma->0) = -89.99579671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9974950E-02 (-0.5658520E-02) number of electron 50.0000047 magnetization augmentation part 2.0426627 magnetization Broyden mixing: rms(total) = 0.34823E-01 rms(broyden)= 0.34807E-01 rms(prec ) = 0.59625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5970 2.3680 2.3680 0.9414 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3017.16475702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60780843 PAW double counting = 5727.48942337 -5666.08560689 entropy T*S EENTRO = 0.01466487 eigenvalues EBANDS = -569.03986016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98007533 eV energy without entropy = -89.99474020 energy(sigma->0) = -89.98496362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3966215E-02 (-0.1376252E-02) number of electron 50.0000047 magnetization augmentation part 2.0491108 magnetization Broyden mixing: rms(total) = 0.14195E-01 rms(broyden)= 0.14189E-01 rms(prec ) = 0.32939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 2.6398 2.1597 0.9545 1.3015 1.1729 1.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3018.13952371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51381941 PAW double counting = 5653.88177628 -5592.43049526 entropy T*S EENTRO = 0.01476109 eigenvalues EBANDS = -568.02263143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98404154 eV energy without entropy = -89.99880264 energy(sigma->0) = -89.98896191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1899443E-02 (-0.4020934E-03) number of electron 50.0000047 magnetization augmentation part 2.0498645 magnetization Broyden mixing: rms(total) = 0.13031E-01 rms(broyden)= 0.13028E-01 rms(prec ) = 0.23976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5911 2.7213 2.7213 0.9396 1.2246 1.2246 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3020.91609397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61010426 PAW double counting = 5666.16006979 -5604.70461912 entropy T*S EENTRO = 0.01452803 eigenvalues EBANDS = -565.34818205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98594098 eV energy without entropy = -90.00046902 energy(sigma->0) = -89.99078366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3937667E-02 (-0.2422631E-03) number of electron 50.0000047 magnetization augmentation part 2.0472801 magnetization Broyden mixing: rms(total) = 0.70895E-02 rms(broyden)= 0.70868E-02 rms(prec ) = 0.13975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7520 4.0227 2.5198 2.2406 0.9348 1.0776 1.0776 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3022.35605344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62105569 PAW double counting = 5660.35366253 -5598.89626968 entropy T*S EENTRO = 0.01400189 eigenvalues EBANDS = -563.92452771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.98987865 eV energy without entropy = -90.00388054 energy(sigma->0) = -89.99454595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3283183E-02 (-0.1093132E-03) number of electron 50.0000047 magnetization augmentation part 2.0466938 magnetization Broyden mixing: rms(total) = 0.58946E-02 rms(broyden)= 0.58931E-02 rms(prec ) = 0.90365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7497 4.6282 2.4518 2.4076 1.1710 1.1710 1.0946 0.9023 0.9602 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.66096487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65302679 PAW double counting = 5670.32856289 -5608.86946678 entropy T*S EENTRO = 0.01393917 eigenvalues EBANDS = -562.65651111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99316183 eV energy without entropy = -90.00710101 energy(sigma->0) = -89.99780823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.2367546E-02 (-0.3783197E-04) number of electron 50.0000047 magnetization augmentation part 2.0466778 magnetization Broyden mixing: rms(total) = 0.30956E-02 rms(broyden)= 0.30948E-02 rms(prec ) = 0.52399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8360 5.6536 2.7000 2.1682 1.6162 1.0830 1.0830 1.1332 1.1332 0.9345 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.92013927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65312470 PAW double counting = 5666.91344091 -5605.45589676 entropy T*S EENTRO = 0.01403298 eigenvalues EBANDS = -562.39834401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99552938 eV energy without entropy = -90.00956236 energy(sigma->0) = -90.00020704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1538820E-02 (-0.3857558E-04) number of electron 50.0000047 magnetization augmentation part 2.0478740 magnetization Broyden mixing: rms(total) = 0.28339E-02 rms(broyden)= 0.28318E-02 rms(prec ) = 0.40481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 6.1897 3.1205 2.5085 1.9623 1.0705 1.0705 1.1647 1.1647 1.1424 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.80100173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63761247 PAW double counting = 5662.74276056 -5601.28296923 entropy T*S EENTRO = 0.01409731 eigenvalues EBANDS = -562.50581966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99706820 eV energy without entropy = -90.01116551 energy(sigma->0) = -90.00176730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.9167390E-03 (-0.1099782E-04) number of electron 50.0000047 magnetization augmentation part 2.0479140 magnetization Broyden mixing: rms(total) = 0.17415E-02 rms(broyden)= 0.17413E-02 rms(prec ) = 0.22166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9890 6.8867 3.5255 2.5279 2.2731 1.1034 1.1034 1.4408 1.1259 1.1259 0.8797 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.84862264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63716371 PAW double counting = 5664.77878468 -5603.31983695 entropy T*S EENTRO = 0.01405018 eigenvalues EBANDS = -562.45777599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99798494 eV energy without entropy = -90.01203512 energy(sigma->0) = -90.00266833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3265357E-03 (-0.7998428E-05) number of electron 50.0000047 magnetization augmentation part 2.0475630 magnetization Broyden mixing: rms(total) = 0.85376E-03 rms(broyden)= 0.85260E-03 rms(prec ) = 0.11179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0157 7.2713 3.8777 2.4904 2.3570 1.7222 1.1102 1.1102 1.1594 1.1594 1.0728 0.9415 0.9662 0.9662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.83806951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63647960 PAW double counting = 5666.51195373 -5605.05345481 entropy T*S EENTRO = 0.01402657 eigenvalues EBANDS = -562.46749912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99831147 eV energy without entropy = -90.01233804 energy(sigma->0) = -90.00298700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1142767E-03 (-0.1002491E-05) number of electron 50.0000047 magnetization augmentation part 2.0474459 magnetization Broyden mixing: rms(total) = 0.43182E-03 rms(broyden)= 0.43169E-03 rms(prec ) = 0.57593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0820 7.6855 4.3100 2.6703 2.3585 2.2432 1.5399 1.1165 1.1165 1.1343 1.1343 1.0100 1.0100 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.84372111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63723393 PAW double counting = 5667.24064151 -5605.78229308 entropy T*S EENTRO = 0.01404370 eigenvalues EBANDS = -562.46258277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99842575 eV energy without entropy = -90.01246945 energy(sigma->0) = -90.00310698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.6325833E-04 (-0.1488611E-05) number of electron 50.0000047 magnetization augmentation part 2.0474825 magnetization Broyden mixing: rms(total) = 0.37411E-03 rms(broyden)= 0.37380E-03 rms(prec ) = 0.46115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0457 7.7133 4.6286 2.7470 2.5731 2.0416 1.7064 1.1210 1.1210 1.1473 1.1473 1.0366 1.0366 0.9309 0.9309 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.83462469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63691161 PAW double counting = 5666.79756214 -5605.33898192 entropy T*S EENTRO = 0.01405710 eigenvalues EBANDS = -562.47166533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99848901 eV energy without entropy = -90.01254611 energy(sigma->0) = -90.00317471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1174311E-04 (-0.1964650E-06) number of electron 50.0000047 magnetization augmentation part 2.0475145 magnetization Broyden mixing: rms(total) = 0.19662E-03 rms(broyden)= 0.19660E-03 rms(prec ) = 0.24843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0390 7.7912 4.8714 2.8716 2.5486 1.9341 1.5397 1.5397 1.1328 1.1328 1.1632 1.1632 1.0962 1.0962 0.9452 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.82532654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63640284 PAW double counting = 5666.43251261 -5604.97383215 entropy T*S EENTRO = 0.01405038 eigenvalues EBANDS = -562.48055996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99850075 eV energy without entropy = -90.01255113 energy(sigma->0) = -90.00318421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.5771097E-05 (-0.3040900E-06) number of electron 50.0000047 magnetization augmentation part 2.0475145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.56310088 -Hartree energ DENC = -3023.82420285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63634066 PAW double counting = 5666.33216304 -5604.87349331 entropy T*S EENTRO = 0.01404051 eigenvalues EBANDS = -562.48160665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99850652 eV energy without entropy = -90.01254703 energy(sigma->0) = -90.00318669 -------------------------------------------------------------------------------------------------------- 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 -79.6146 2 -79.4181 3 -79.7629 4 -79.9516 5 -93.1445 6 -93.0077 7 -93.1856 8 -92.5811 9 -39.6670 10 -39.6753 11 -39.5711 12 -39.5295 13 -39.7945 14 -39.7053 15 -39.5316 16 -39.1097 17 -39.5194 18 -44.1586 E-fermi : -5.5885 XC(G=0): -2.6166 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4494 2.00000 2 -23.9911 2.00000 3 -23.6218 2.00000 4 -23.2195 2.00000 5 -14.1736 2.00000 6 -13.3641 2.00000 7 -12.8034 2.00000 8 -11.5298 2.00000 9 -10.4825 2.00000 10 -10.0893 2.00000 11 -9.4180 2.00000 12 -9.2915 2.00000 13 -8.9030 2.00000 14 -8.8632 2.00000 15 -8.3058 2.00000 16 -8.1825 2.00000 17 -7.9442 2.00000 18 -7.3011 2.00000 19 -7.2529 2.00000 20 -6.9745 2.00000 21 -6.8470 2.00000 22 -6.2516 2.00003 23 -6.1878 2.00019 24 -6.0290 2.00788 25 -5.7536 1.99248 26 -0.0303 0.00000 27 0.2575 0.00000 28 0.3803 0.00000 29 0.6554 0.00000 30 0.8552 0.00000 31 1.1933 0.00000 32 1.3164 0.00000 33 1.5136 0.00000 34 1.6050 0.00000 35 1.6997 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4499 2.00000 2 -23.9916 2.00000 3 -23.6222 2.00000 4 -23.2200 2.00000 5 -14.1738 2.00000 6 -13.3645 2.00000 7 -12.8037 2.00000 8 -11.5305 2.00000 9 -10.4813 2.00000 10 -10.0905 2.00000 11 -9.4200 2.00000 12 -9.2916 2.00000 13 -8.9025 2.00000 14 -8.8633 2.00000 15 -8.3061 2.00000 16 -8.1833 2.00000 17 -7.9451 2.00000 18 -7.3016 2.00000 19 -7.2539 2.00000 20 -6.9766 2.00000 21 -6.8481 2.00000 22 -6.2530 2.00003 23 -6.1848 2.00021 24 -6.0312 2.00756 25 -5.7563 1.99877 26 0.1700 0.00000 27 0.2481 0.00000 28 0.4002 0.00000 29 0.6361 0.00000 30 0.7483 0.00000 31 0.9657 0.00000 32 1.2346 0.00000 33 1.4158 0.00000 34 1.5833 0.00000 35 1.7156 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-204.50945 -0.07570 -0.23389 -0.50697 Local -1231.90271 -3395.65857 -1175.08159 91.48662 146.61105 1164.94467 n-local 15.17336 15.68520 16.54590 -1.34780 0.30288 0.96379 augment 7.93611 5.95153 8.07722 0.64015 0.45695 0.33940 Kinetic 759.88228 711.85384 765.98982 9.21307 7.69868 9.69420 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2317868 -4.0612409 -1.6599009 1.0942189 -0.5503996 -1.5341140 in kB -3.5757183 -6.5068281 -2.6594556 1.7531327 -0.8818378 -2.4579227 external PRESSURE = -4.2473340 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9985065240 eV energy without entropy= -90.0125470296 energy(sigma->0) = -90.00318669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.005 4.211 2 1.231 2.974 0.004 4.210 3 1.234 2.978 0.005 4.217 4 1.243 2.962 0.009 4.214 5 0.672 0.954 0.304 1.930 6 0.670 0.954 0.306 1.930 7 0.673 0.962 0.302 1.937 8 0.679 0.958 0.208 1.846 9 0.153 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 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.155 17 0.151 0.001 0.000 0.152 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.302 User time (sec): 158.454 System time (sec): 0.848 Elapsed time (sec): 159.469 Maximum memory used (kb): 890508. Average memory used (kb): N/A Minor page faults: 120088 Major page faults: 0 Voluntary context switches: 5112