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 08:18:55 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 0.457 0.268 0.488- 6 1.63 5 1.64 2 0.537 0.494 0.368- 6 1.64 8 1.65 3 0.303 0.354 0.695- 5 1.63 7 1.65 4 0.307 0.621 0.633- 18 0.98 7 1.65 5 0.324 0.240 0.580- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.585 0.350 0.430- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.253 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65 8 0.565 0.657 0.363- 16 1.50 17 1.50 15 1.50 2 1.65 9 0.342 0.111 0.649- 5 1.48 10 0.206 0.239 0.489- 5 1.49 11 0.644 0.269 0.319- 6 1.49 12 0.683 0.375 0.541- 6 1.50 13 0.104 0.504 0.745- 7 1.49 14 0.317 0.539 0.868- 7 1.48 15 0.434 0.723 0.334- 8 1.50 16 0.663 0.688 0.254- 8 1.50 17 0.623 0.706 0.492- 8 1.50 18 0.263 0.630 0.546- 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) 0.456506920 0.267845630 0.488109710 0.536794660 0.494048120 0.368482640 0.303189930 0.354303470 0.695135580 0.306835160 0.620902080 0.633216550 0.323788560 0.240397720 0.579928960 0.585482120 0.349616040 0.429714560 0.253116720 0.505364790 0.738215580 0.565294150 0.656787180 0.362845870 0.341587530 0.110561100 0.649178780 0.205636730 0.238766320 0.488799030 0.644259240 0.269432900 0.318752940 0.682778140 0.374554880 0.540701070 0.104310690 0.504086640 0.744871630 0.316910430 0.539465120 0.867523240 0.433545700 0.722574530 0.334020240 0.663401020 0.687539710 0.253856490 0.623327650 0.706454720 0.491765670 0.263320790 0.629817130 0.545939070 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) 0.45650692 0.26784563 0.48810971 0.53679466 0.49404812 0.36848264 0.30318993 0.35430347 0.69513558 0.30683516 0.62090208 0.63321655 0.32378856 0.24039772 0.57992896 0.58548212 0.34961604 0.42971456 0.25311672 0.50536479 0.73821558 0.56529415 0.65678718 0.36284587 0.34158753 0.11056110 0.64917878 0.20563673 0.23876632 0.48879903 0.64425924 0.26943290 0.31875294 0.68277814 0.37455488 0.54070107 0.10431069 0.50408664 0.74487163 0.31691043 0.53946512 0.86752324 0.43354570 0.72257453 0.33402024 0.66340102 0.68753971 0.25385649 0.62332765 0.70645472 0.49176567 0.26332079 0.62981713 0.54593907 position of ions in cartesian coordinates (Angst): 4.56506920 2.67845630 4.88109710 5.36794660 4.94048120 3.68482640 3.03189930 3.54303470 6.95135580 3.06835160 6.20902080 6.33216550 3.23788560 2.40397720 5.79928960 5.85482120 3.49616040 4.29714560 2.53116720 5.05364790 7.38215580 5.65294150 6.56787180 3.62845870 3.41587530 1.10561100 6.49178780 2.05636730 2.38766320 4.88799030 6.44259240 2.69432900 3.18752940 6.82778140 3.74554880 5.40701070 1.04310690 5.04086640 7.44871630 3.16910430 5.39465120 8.67523240 4.33545700 7.22574530 3.34020240 6.63401020 6.87539710 2.53856490 6.23327650 7.06454720 4.91765670 2.63320790 6.29817130 5.45939070 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3629132E+03 (-0.1432063E+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 = 841.81921223 -Hartree energ DENC = -2636.96680625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75576411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01079361 eigenvalues EBANDS = -274.43060791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.91317378 eV energy without entropy = 362.90238017 energy(sigma->0) = 362.90957591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3623288E+03 (-0.3519204E+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 = 841.81921223 -Hartree energ DENC = -2636.96680625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75576411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145822 eigenvalues EBANDS = -636.75011997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.58432633 eV energy without entropy = 0.58286811 energy(sigma->0) = 0.58384025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9665593E+02 (-0.9635780E+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 = 841.81921223 -Hartree energ DENC = -2636.96680625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75576411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02286161 eigenvalues EBANDS = -733.42745295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07160326 eV energy without entropy = -96.09446487 energy(sigma->0) = -96.07922380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4208206E+01 (-0.4198586E+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 = 841.81921223 -Hartree energ DENC = -2636.96680625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75576411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02759345 eigenvalues EBANDS = -737.64039047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27980894 eV energy without entropy = -100.30740239 energy(sigma->0) = -100.28900675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8189979E-01 (-0.8187343E-01) number of electron 49.9999905 magnetization augmentation part 2.6741928 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2636.96680625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75576411 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02731771 eigenvalues EBANDS = -737.72201452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36170873 eV energy without entropy = -100.38902644 energy(sigma->0) = -100.37081463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8650819E+01 (-0.3133130E+01) number of electron 49.9999920 magnetization augmentation part 2.1095305 magnetization Broyden mixing: rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01 rms(prec ) = 0.13034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2740.48649596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52469864 PAW double counting = 3105.77133905 -3044.18805796 entropy T*S EENTRO = 0.02551228 eigenvalues EBANDS = -630.81224945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71088998 eV energy without entropy = -91.73640226 energy(sigma->0) = -91.71939407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8345069E+00 (-0.1787255E+00) number of electron 49.9999921 magnetization augmentation part 2.0243110 magnetization Broyden mixing: rms(total) = 0.48406E+00 rms(broyden)= 0.48399E+00 rms(prec ) = 0.59179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 1.1310 1.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2766.67319377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60860024 PAW double counting = 4724.02668359 -4662.54994065 entropy T*S EENTRO = 0.02471194 eigenvalues EBANDS = -605.76760789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87638311 eV energy without entropy = -90.90109505 energy(sigma->0) = -90.88462042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3906593E+00 (-0.5556139E-01) number of electron 49.9999921 magnetization augmentation part 2.0458815 magnetization Broyden mixing: rms(total) = 0.16919E+00 rms(broyden)= 0.16918E+00 rms(prec ) = 0.23180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.1975 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2782.02879418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86613111 PAW double counting = 5441.27281218 -5379.80049806 entropy T*S EENTRO = 0.02384009 eigenvalues EBANDS = -591.27357838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48572383 eV energy without entropy = -90.50956392 energy(sigma->0) = -90.49367053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9143921E-01 (-0.1321939E-01) number of electron 49.9999921 magnetization augmentation part 2.0494367 magnetization Broyden mixing: rms(total) = 0.43418E-01 rms(broyden)= 0.43397E-01 rms(prec ) = 0.88040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 2.3930 1.1049 1.1049 1.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2798.13133326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89875499 PAW double counting = 5747.00809065 -5685.58908830 entropy T*S EENTRO = 0.02354408 eigenvalues EBANDS = -576.05861620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39428462 eV energy without entropy = -90.41782869 energy(sigma->0) = -90.40213264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.6234967E-02 (-0.4867079E-02) number of electron 49.9999921 magnetization augmentation part 2.0388308 magnetization Broyden mixing: rms(total) = 0.33612E-01 rms(broyden)= 0.33596E-01 rms(prec ) = 0.57786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 2.1951 2.1951 0.9137 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2806.77792775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26724943 PAW double counting = 5782.95207779 -5721.54730989 entropy T*S EENTRO = 0.02305474 eigenvalues EBANDS = -567.75955740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38804965 eV energy without entropy = -90.41110439 energy(sigma->0) = -90.39573456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4470768E-02 (-0.8759649E-03) number of electron 49.9999921 magnetization augmentation part 2.0429774 magnetization Broyden mixing: rms(total) = 0.11891E-01 rms(broyden)= 0.11884E-01 rms(prec ) = 0.33132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 2.6498 2.1373 1.0501 1.0501 1.1458 1.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2807.53594231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19810005 PAW double counting = 5725.61947555 -5664.17873614 entropy T*S EENTRO = 0.02294717 eigenvalues EBANDS = -566.97272815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39252042 eV energy without entropy = -90.41546759 energy(sigma->0) = -90.40016947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3075908E-02 (-0.5050995E-03) number of electron 49.9999921 magnetization augmentation part 2.0444992 magnetization Broyden mixing: rms(total) = 0.12025E-01 rms(broyden)= 0.12021E-01 rms(prec ) = 0.23494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 2.7507 2.7507 1.1941 1.1941 0.9839 1.0568 1.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2810.36613971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29032077 PAW double counting = 5730.56943908 -5669.12070529 entropy T*S EENTRO = 0.02279799 eigenvalues EBANDS = -564.24567260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39559633 eV energy without entropy = -90.41839432 energy(sigma->0) = -90.40319566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.4162999E-02 (-0.1660057E-03) number of electron 49.9999921 magnetization augmentation part 2.0440125 magnetization Broyden mixing: rms(total) = 0.88141E-02 rms(broyden)= 0.88122E-02 rms(prec ) = 0.14867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6663 3.4937 2.3106 2.3106 0.9387 1.0978 1.0978 1.0403 1.0403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2811.60367265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28244038 PAW double counting = 5711.28318065 -5649.82640222 entropy T*S EENTRO = 0.02261571 eigenvalues EBANDS = -563.01228461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39975933 eV energy without entropy = -90.42237503 energy(sigma->0) = -90.40729789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3010303E-02 (-0.1130460E-03) number of electron 49.9999921 magnetization augmentation part 2.0423847 magnetization Broyden mixing: rms(total) = 0.55101E-02 rms(broyden)= 0.55084E-02 rms(prec ) = 0.87366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7620 4.5075 2.5427 2.4192 1.1624 1.1624 1.1381 0.9118 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2812.96472174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33081520 PAW double counting = 5729.44981575 -5667.99521356 entropy T*S EENTRO = 0.02251507 eigenvalues EBANDS = -561.70034377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40276963 eV energy without entropy = -90.42528470 energy(sigma->0) = -90.41027465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2328398E-02 (-0.3957551E-04) number of electron 49.9999921 magnetization augmentation part 2.0421269 magnetization Broyden mixing: rms(total) = 0.28540E-02 rms(broyden)= 0.28527E-02 rms(prec ) = 0.47815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8800 5.7610 2.7285 2.2404 1.8426 1.0466 1.0466 1.1210 1.1210 0.9460 0.9460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.31352950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32944886 PAW double counting = 5724.66605532 -5663.21230760 entropy T*S EENTRO = 0.02250621 eigenvalues EBANDS = -561.35163474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40509803 eV energy without entropy = -90.42760423 energy(sigma->0) = -90.41260010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1275545E-02 (-0.2791738E-04) number of electron 49.9999921 magnetization augmentation part 2.0432323 magnetization Broyden mixing: rms(total) = 0.22732E-02 rms(broyden)= 0.22717E-02 rms(prec ) = 0.33949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8922 5.9392 2.8980 2.5644 1.6755 1.5118 1.0596 1.0596 1.1350 1.1350 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.21369852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31593212 PAW double counting = 5720.91698645 -5659.46092400 entropy T*S EENTRO = 0.02249487 eigenvalues EBANDS = -561.44152790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40637357 eV energy without entropy = -90.42886844 energy(sigma->0) = -90.41387186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.7864583E-03 (-0.1314868E-04) number of electron 49.9999921 magnetization augmentation part 2.0429866 magnetization Broyden mixing: rms(total) = 0.99970E-03 rms(broyden)= 0.99883E-03 rms(prec ) = 0.14442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9216 6.2826 3.2742 2.5680 1.9532 1.9532 1.0583 1.0583 1.1257 1.1257 0.9677 0.9284 0.7644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.27854575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31757225 PAW double counting = 5724.24260233 -5662.78758665 entropy T*S EENTRO = 0.02247988 eigenvalues EBANDS = -561.37804550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40716003 eV energy without entropy = -90.42963991 energy(sigma->0) = -90.41465332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2170901E-03 (-0.4759202E-05) number of electron 49.9999921 magnetization augmentation part 2.0427222 magnetization Broyden mixing: rms(total) = 0.12479E-02 rms(broyden)= 0.12475E-02 rms(prec ) = 0.16164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9445 7.0185 3.7767 2.5686 2.1883 1.5647 1.0501 1.0501 1.1075 1.1075 0.9490 0.9490 0.9744 0.9744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.26317687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31622356 PAW double counting = 5724.48065476 -5663.02593428 entropy T*S EENTRO = 0.02246676 eigenvalues EBANDS = -561.39197448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40737712 eV energy without entropy = -90.42984388 energy(sigma->0) = -90.41486604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6467414E-04 (-0.1057786E-05) number of electron 49.9999921 magnetization augmentation part 2.0427980 magnetization Broyden mixing: rms(total) = 0.51727E-03 rms(broyden)= 0.51710E-03 rms(prec ) = 0.72446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 7.1885 4.0119 2.5655 2.2901 1.5358 1.0800 1.0800 1.1773 1.1773 1.1431 1.1431 1.0470 0.9157 0.9157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.24367359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31498568 PAW double counting = 5723.80138674 -5662.34642877 entropy T*S EENTRO = 0.02246391 eigenvalues EBANDS = -561.41053919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40744179 eV energy without entropy = -90.42990570 energy(sigma->0) = -90.41492976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.7257033E-04 (-0.2317461E-05) number of electron 49.9999921 magnetization augmentation part 2.0429916 magnetization Broyden mixing: rms(total) = 0.58924E-03 rms(broyden)= 0.58845E-03 rms(prec ) = 0.76193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9937 7.4681 4.5322 2.7971 2.4721 1.8810 1.1872 1.1872 1.0950 1.0950 1.1292 1.1292 1.0678 1.0678 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.21960589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31380247 PAW double counting = 5723.26476050 -5661.80951590 entropy T*S EENTRO = 0.02246848 eigenvalues EBANDS = -561.43378744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40751436 eV energy without entropy = -90.42998285 energy(sigma->0) = -90.41500386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.3171762E-04 (-0.6137881E-06) number of electron 49.9999921 magnetization augmentation part 2.0429111 magnetization Broyden mixing: rms(total) = 0.16402E-03 rms(broyden)= 0.16378E-03 rms(prec ) = 0.20934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9688 7.7242 4.6796 2.8496 2.3906 2.0432 1.5286 1.1341 1.1341 1.0505 1.0505 1.1276 1.1276 0.9675 0.9675 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.22908433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31461819 PAW double counting = 5723.91903296 -5662.46412659 entropy T*S EENTRO = 0.02246850 eigenvalues EBANDS = -561.42481824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40754608 eV energy without entropy = -90.43001458 energy(sigma->0) = -90.41503558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6445747E-05 (-0.2630660E-06) number of electron 49.9999921 magnetization augmentation part 2.0429111 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.81921223 -Hartree energ DENC = -2813.22964316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31464997 PAW double counting = 5723.83798614 -5662.38305647 entropy T*S EENTRO = 0.02246744 eigenvalues EBANDS = -561.42431988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40755253 eV energy without entropy = -90.43001996 energy(sigma->0) = -90.41504167 -------------------------------------------------------------------------------------------------------- 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 -79.6982 2 -79.5955 3 -79.6214 4 -79.6653 5 -93.0750 6 -93.0976 7 -92.9672 8 -92.7402 9 -39.6156 10 -39.6208 11 -39.6173 12 -39.6068 13 -39.5848 14 -39.6188 15 -39.7163 16 -39.6101 17 -39.6052 18 -43.9074 E-fermi : -5.7643 XC(G=0): -2.6746 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1981 2.00000 2 -23.9733 2.00000 3 -23.6086 2.00000 4 -23.3126 2.00000 5 -14.1147 2.00000 6 -13.3513 2.00000 7 -12.5540 2.00000 8 -11.6026 2.00000 9 -10.4533 2.00000 10 -9.7923 2.00000 11 -9.4375 2.00000 12 -9.1339 2.00000 13 -8.9800 2.00000 14 -8.7182 2.00000 15 -8.2963 2.00000 16 -8.0802 2.00000 17 -7.8751 2.00000 18 -7.6588 2.00000 19 -7.2358 2.00000 20 -6.7908 2.00000 21 -6.6917 2.00000 22 -6.4375 2.00002 23 -6.4039 2.00006 24 -6.0843 2.04610 25 -5.9130 1.94847 26 -0.1417 0.00000 27 0.1663 0.00000 28 0.5989 0.00000 29 0.6487 0.00000 30 0.6908 0.00000 31 1.0966 0.00000 32 1.4847 0.00000 33 1.5482 0.00000 34 1.6368 0.00000 35 1.6783 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1985 2.00000 2 -23.9738 2.00000 3 -23.6091 2.00000 4 -23.3131 2.00000 5 -14.1150 2.00000 6 -13.3516 2.00000 7 -12.5544 2.00000 8 -11.6033 2.00000 9 -10.4522 2.00000 10 -9.7934 2.00000 11 -9.4394 2.00000 12 -9.1331 2.00000 13 -8.9800 2.00000 14 -8.7192 2.00000 15 -8.2970 2.00000 16 -8.0805 2.00000 17 -7.8758 2.00000 18 -7.6590 2.00000 19 -7.2370 2.00000 20 -6.7922 2.00000 21 -6.6928 2.00000 22 -6.4399 2.00002 23 -6.4050 2.00006 24 -6.0781 2.04899 25 -5.9200 1.96895 26 -0.0182 0.00000 27 0.2524 0.00000 28 0.5199 0.00000 29 0.6166 0.00000 30 0.7527 0.00000 31 0.9440 0.00000 32 1.1918 0.00000 33 1.4726 0.00000 34 1.6656 0.00000 35 1.7861 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4075525269 eV energy without entropy= -90.4300199640 energy(sigma->0) = -90.41504167 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.222 2 1.234 2.971 0.005 4.210 3 1.235 2.978 0.005 4.218 4 1.245 2.941 0.010 4.197 5 0.670 0.961 0.315 1.945 6 0.669 0.956 0.309 1.934 7 0.675 0.962 0.300 1.937 8 0.686 0.970 0.200 1.856 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.437 User time (sec): 157.665 System time (sec): 0.772 Elapsed time (sec): 158.577 Maximum memory used (kb): 890028. Average memory used (kb): N/A Minor page faults: 157475 Major page faults: 0 Voluntary context switches: 3137