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 00:46:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.221 0.490- 5 1.65 6 1.65 2 0.556 0.464 0.403- 6 1.64 8 1.64 3 0.327 0.353 0.680- 7 1.65 5 1.65 4 0.370 0.586 0.547- 7 1.65 8 1.66 5 0.331 0.223 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.678- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.64 4 1.66 9 0.327 0.100 0.662- 5 1.49 10 0.216 0.231 0.482- 5 1.50 11 0.660 0.256 0.322- 6 1.48 12 0.694 0.321 0.560- 6 1.49 13 0.152 0.541 0.668- 7 1.49 14 0.355 0.569 0.804- 7 1.48 15 0.352 0.821 0.426- 18 0.76 16 0.483 0.683 0.324- 8 1.49 17 0.606 0.683 0.536- 8 1.50 18 0.309 0.779 0.472- 15 0.76 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) 0.470575680 0.221200840 0.489927390 0.556236870 0.464322690 0.402885550 0.326926500 0.353251510 0.679904210 0.369661500 0.586160460 0.547149270 0.331283880 0.223455530 0.577706710 0.600118260 0.312538370 0.445070340 0.298378170 0.515608240 0.677897500 0.503815340 0.610909900 0.453173250 0.326845860 0.100320870 0.661820460 0.215855290 0.230944830 0.482478470 0.659800070 0.255894180 0.322129020 0.693820050 0.320952180 0.560315260 0.152190920 0.541069950 0.668075530 0.354899720 0.569236030 0.804223650 0.351999740 0.821352320 0.426438050 0.483306140 0.682715330 0.324357020 0.605825240 0.683279410 0.535666080 0.308546910 0.779305310 0.471840180 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) 0.47057568 0.22120084 0.48992739 0.55623687 0.46432269 0.40288555 0.32692650 0.35325151 0.67990421 0.36966150 0.58616046 0.54714927 0.33128388 0.22345553 0.57770671 0.60011826 0.31253837 0.44507034 0.29837817 0.51560824 0.67789750 0.50381534 0.61090990 0.45317325 0.32684586 0.10032087 0.66182046 0.21585529 0.23094483 0.48247847 0.65980007 0.25589418 0.32212902 0.69382005 0.32095218 0.56031526 0.15219092 0.54106995 0.66807553 0.35489972 0.56923603 0.80422365 0.35199974 0.82135232 0.42643805 0.48330614 0.68271533 0.32435702 0.60582524 0.68327941 0.53566608 0.30854691 0.77930531 0.47184018 position of ions in cartesian coordinates (Angst): 4.70575680 2.21200840 4.89927390 5.56236870 4.64322690 4.02885550 3.26926500 3.53251510 6.79904210 3.69661500 5.86160460 5.47149270 3.31283880 2.23455530 5.77706710 6.00118260 3.12538370 4.45070340 2.98378170 5.15608240 6.77897500 5.03815340 6.10909900 4.53173250 3.26845860 1.00320870 6.61820460 2.15855290 2.30944830 4.82478470 6.59800070 2.55894180 3.22129020 6.93820050 3.20952180 5.60315260 1.52190920 5.41069950 6.68075530 3.54899720 5.69236030 8.04223650 3.51999740 8.21352320 4.26438050 4.83306140 6.82715330 3.24357020 6.05825240 6.83279410 5.35666080 3.08546910 7.79305310 4.71840180 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3764246E+03 (-0.1427445E+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 = 1105.51872652 -Hartree energ DENC = -2896.90331897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29226000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00254942 eigenvalues EBANDS = -265.20534946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.42458666 eV energy without entropy = 376.42713609 energy(sigma->0) = 376.42543647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3730281E+03 (-0.3610328E+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 = 1105.51872652 -Hartree energ DENC = -2896.90331897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29226000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00637103 eigenvalues EBANDS = -638.24237864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.39647794 eV energy without entropy = 3.39010691 energy(sigma->0) = 3.39435426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9972132E+02 (-0.9939079E+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 = 1105.51872652 -Hartree energ DENC = -2896.90331897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29226000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01512870 eigenvalues EBANDS = -737.97246027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.32484603 eV energy without entropy = -96.33997473 energy(sigma->0) = -96.32988893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4534899E+01 (-0.4524171E+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 = 1105.51872652 -Hartree energ DENC = -2896.90331897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29226000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02020675 eigenvalues EBANDS = -742.51243732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.85974503 eV energy without entropy = -100.87995178 energy(sigma->0) = -100.86648061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9115602E-01 (-0.9111814E-01) number of electron 50.0000061 magnetization augmentation part 2.6957359 magnetization Broyden mixing: rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01 rms(prec ) = 0.27629E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -2896.90331897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29226000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01983687 eigenvalues EBANDS = -742.60322347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.95090105 eV energy without entropy = -100.97073792 energy(sigma->0) = -100.95751334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8587567E+01 (-0.3070568E+01) number of electron 50.0000052 magnetization augmentation part 2.1278183 magnetization Broyden mixing: rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01 rms(prec ) = 0.13158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -2998.57522349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05500302 PAW double counting = 3145.77061587 -3084.14973120 entropy T*S EENTRO = 0.01918369 eigenvalues EBANDS = -637.63705931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.36333370 eV energy without entropy = -92.38251739 energy(sigma->0) = -92.36972827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8570800E+00 (-0.1662327E+00) number of electron 50.0000051 magnetization augmentation part 2.0413528 magnetization Broyden mixing: rms(total) = 0.48066E+00 rms(broyden)= 0.48059E+00 rms(prec ) = 0.58549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1143 1.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3025.02089856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19740859 PAW double counting = 4843.86151146 -4782.36096605 entropy T*S EENTRO = 0.01648487 eigenvalues EBANDS = -612.35367175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.50625371 eV energy without entropy = -91.52273858 energy(sigma->0) = -91.51174867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805623E+00 (-0.5626615E-01) number of electron 50.0000051 magnetization augmentation part 2.0610674 magnetization Broyden mixing: rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00 rms(prec ) = 0.22257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1847 1.1100 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3040.82320470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48782157 PAW double counting = 5604.49378463 -5543.00129138 entropy T*S EENTRO = 0.01477601 eigenvalues EBANDS = -597.45145524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12569139 eV energy without entropy = -91.14046740 energy(sigma->0) = -91.13061673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8393458E-01 (-0.1317236E-01) number of electron 50.0000051 magnetization augmentation part 2.0626433 magnetization Broyden mixing: rms(total) = 0.42552E-01 rms(broyden)= 0.42531E-01 rms(prec ) = 0.86402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 2.4650 1.0935 1.0935 1.7073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3056.77412026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48393080 PAW double counting = 5900.40982163 -5838.97150358 entropy T*S EENTRO = 0.01466008 eigenvalues EBANDS = -582.35842319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04175681 eV energy without entropy = -91.05641689 energy(sigma->0) = -91.04664351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9427135E-02 (-0.4679805E-02) number of electron 50.0000051 magnetization augmentation part 2.0522281 magnetization Broyden mixing: rms(total) = 0.30597E-01 rms(broyden)= 0.30585E-01 rms(prec ) = 0.53352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6277 2.4615 2.4615 0.9350 1.1402 1.1402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3067.04343376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88818048 PAW double counting = 5915.65759627 -5854.23329849 entropy T*S EENTRO = 0.01483645 eigenvalues EBANDS = -572.47008835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03232968 eV energy without entropy = -91.04716613 energy(sigma->0) = -91.03727516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4568604E-02 (-0.1182437E-02) number of electron 50.0000051 magnetization augmentation part 2.0589120 magnetization Broyden mixing: rms(total) = 0.13706E-01 rms(broyden)= 0.13699E-01 rms(prec ) = 0.29567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6538 2.7990 2.1468 1.7572 0.9339 1.1428 1.1428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3068.17948651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79075841 PAW double counting = 5830.17514470 -5768.70512690 entropy T*S EENTRO = 0.01471729 eigenvalues EBANDS = -571.28678298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03689828 eV energy without entropy = -91.05161557 energy(sigma->0) = -91.04180404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.3232855E-02 (-0.3623083E-03) number of electron 50.0000051 magnetization augmentation part 2.0611085 magnetization Broyden mixing: rms(total) = 0.14564E-01 rms(broyden)= 0.14563E-01 rms(prec ) = 0.22484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 3.4566 2.6540 1.8297 1.0173 1.0173 1.1357 1.1357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3070.95587785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87163674 PAW double counting = 5842.96541154 -5781.48755643 entropy T*S EENTRO = 0.01469755 eigenvalues EBANDS = -568.60232040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04013114 eV energy without entropy = -91.05482869 energy(sigma->0) = -91.04503032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.3689647E-02 (-0.2641208E-03) number of electron 50.0000051 magnetization augmentation part 2.0567631 magnetization Broyden mixing: rms(total) = 0.54856E-02 rms(broyden)= 0.54787E-02 rms(prec ) = 0.99024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8033 4.2744 2.5452 2.2347 1.1266 1.1266 1.0283 1.0283 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3072.67402236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89860242 PAW double counting = 5848.81665465 -5787.34399765 entropy T*S EENTRO = 0.01475197 eigenvalues EBANDS = -566.90968753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04382078 eV energy without entropy = -91.05857275 energy(sigma->0) = -91.04873811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2550377E-02 (-0.5894631E-04) number of electron 50.0000051 magnetization augmentation part 2.0560825 magnetization Broyden mixing: rms(total) = 0.57015E-02 rms(broyden)= 0.57006E-02 rms(prec ) = 0.80348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8977 5.3002 2.6290 2.4398 1.5446 0.9170 1.0853 1.0853 1.0391 1.0391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.46946025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92075981 PAW double counting = 5859.71661777 -5798.24537817 entropy T*S EENTRO = 0.01474681 eigenvalues EBANDS = -566.13753484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04637116 eV energy without entropy = -91.06111797 energy(sigma->0) = -91.05128677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2601833E-02 (-0.3186498E-04) number of electron 50.0000051 magnetization augmentation part 2.0566056 magnetization Broyden mixing: rms(total) = 0.31670E-02 rms(broyden)= 0.31666E-02 rms(prec ) = 0.44661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9847 6.3301 2.7897 2.4269 2.0557 1.1017 1.1017 0.9472 0.9472 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.64896385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91654652 PAW double counting = 5856.01218458 -5794.54174400 entropy T*S EENTRO = 0.01474579 eigenvalues EBANDS = -565.95561974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04897299 eV energy without entropy = -91.06371878 energy(sigma->0) = -91.05388826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9945999E-03 (-0.3157990E-04) number of electron 50.0000051 magnetization augmentation part 2.0581549 magnetization Broyden mixing: rms(total) = 0.25557E-02 rms(broyden)= 0.25538E-02 rms(prec ) = 0.33811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0521 6.7522 3.3259 2.6032 2.0113 1.4836 1.1335 1.1335 1.1440 1.1440 0.9209 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.44498339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89972252 PAW double counting = 5848.90228836 -5787.42884366 entropy T*S EENTRO = 0.01473415 eigenvalues EBANDS = -566.14676330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04996759 eV energy without entropy = -91.06470174 energy(sigma->0) = -91.05487898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.5772837E-03 (-0.1061576E-04) number of electron 50.0000051 magnetization augmentation part 2.0576410 magnetization Broyden mixing: rms(total) = 0.10579E-02 rms(broyden)= 0.10569E-02 rms(prec ) = 0.13711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0317 7.1530 3.6112 2.6289 2.1528 1.8058 1.1047 1.1047 1.1092 1.1092 0.9177 0.9177 0.7654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.48950317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90219324 PAW double counting = 5852.01668253 -5790.54415782 entropy T*S EENTRO = 0.01473193 eigenvalues EBANDS = -566.10436930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05054488 eV energy without entropy = -91.06527680 energy(sigma->0) = -91.05545552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1333708E-03 (-0.1970760E-05) number of electron 50.0000051 magnetization augmentation part 2.0575219 magnetization Broyden mixing: rms(total) = 0.70894E-03 rms(broyden)= 0.70883E-03 rms(prec ) = 0.93290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0913 7.5389 4.0958 2.6050 2.4341 1.9620 1.1494 1.1494 1.1696 1.1696 1.0282 1.0282 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.47568314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90187994 PAW double counting = 5852.48773703 -5791.01523810 entropy T*S EENTRO = 0.01473639 eigenvalues EBANDS = -566.11798809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05067825 eV energy without entropy = -91.06541464 energy(sigma->0) = -91.05559038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.9937000E-04 (-0.2472436E-05) number of electron 50.0000051 magnetization augmentation part 2.0573184 magnetization Broyden mixing: rms(total) = 0.45312E-03 rms(broyden)= 0.45243E-03 rms(prec ) = 0.60803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0166 7.6301 4.2491 2.6056 2.6056 1.8272 1.1499 1.1499 1.3348 1.1682 1.1682 0.9238 0.9238 0.8990 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.46400920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90176518 PAW double counting = 5852.68569659 -5791.21348711 entropy T*S EENTRO = 0.01474431 eigenvalues EBANDS = -566.12936509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05077762 eV energy without entropy = -91.06552193 energy(sigma->0) = -91.05569239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1676467E-04 (-0.5041867E-06) number of electron 50.0000051 magnetization augmentation part 2.0574027 magnetization Broyden mixing: rms(total) = 0.45708E-03 rms(broyden)= 0.45701E-03 rms(prec ) = 0.58390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9803 7.7355 4.5134 2.6180 2.6180 1.6666 1.6666 0.9584 0.9584 1.1158 1.1158 1.0436 1.0436 0.9391 0.9391 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.44463811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90052930 PAW double counting = 5852.30818310 -5790.83570628 entropy T*S EENTRO = 0.01474081 eigenvalues EBANDS = -566.14778092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05079438 eV energy without entropy = -91.06553519 energy(sigma->0) = -91.05570799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1031529E-04 (-0.2221792E-06) number of electron 50.0000051 magnetization augmentation part 2.0574721 magnetization Broyden mixing: rms(total) = 0.22442E-03 rms(broyden)= 0.22427E-03 rms(prec ) = 0.28638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0140 7.8690 4.7757 2.7395 2.7395 1.9784 1.9784 1.0403 1.0403 1.0582 1.0582 1.1118 1.1118 0.9349 0.9349 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.44263104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90036912 PAW double counting = 5852.35431541 -5790.88176737 entropy T*S EENTRO = 0.01473720 eigenvalues EBANDS = -566.14970573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05080470 eV energy without entropy = -91.06554190 energy(sigma->0) = -91.05571710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1185527E-04 (-0.2464276E-06) number of electron 50.0000051 magnetization augmentation part 2.0574574 magnetization Broyden mixing: rms(total) = 0.10535E-03 rms(broyden)= 0.10516E-03 rms(prec ) = 0.12762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 7.9434 5.0141 2.9196 2.7253 2.2303 1.9954 1.0513 1.0513 1.1258 1.1258 1.1538 1.1538 0.9905 0.9905 0.9460 0.9460 0.7693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.45167834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90090873 PAW double counting = 5852.61871183 -5791.14628902 entropy T*S EENTRO = 0.01473643 eigenvalues EBANDS = -566.14108389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05081655 eV energy without entropy = -91.06555298 energy(sigma->0) = -91.05572870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1699392E-05 (-0.5236946E-07) number of electron 50.0000051 magnetization augmentation part 2.0574574 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.51872652 -Hartree energ DENC = -3073.45397757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90106245 PAW double counting = 5852.58385892 -5791.11144859 entropy T*S EENTRO = 0.01473689 eigenvalues EBANDS = -566.13892807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05081825 eV energy without entropy = -91.06555514 energy(sigma->0) = -91.05573055 -------------------------------------------------------------------------------------------------------- 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 -79.6838 2 -79.6394 3 -79.7169 4 -79.7526 5 -93.1678 6 -93.0794 7 -93.1950 8 -93.1869 9 -39.6693 10 -39.6359 11 -39.6826 12 -39.6551 13 -39.7298 14 -39.7258 15 -40.3633 16 -39.6633 17 -39.6632 18 -40.4509 E-fermi : -5.7256 XC(G=0): -2.5818 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3126 2.00000 2 -23.7911 2.00000 3 -23.7662 2.00000 4 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0.959E+00 0.125E+02 0.128E+02 -.396E-03 0.362E-03 -.330E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70576 2.21201 4.89927 0.001407 0.067555 -0.001001 5.56237 4.64323 4.02886 0.137015 -0.036690 0.048781 3.26926 3.53252 6.79904 0.001897 -0.055456 -0.147130 3.69661 5.86160 5.47149 0.092868 -0.072170 -0.033225 3.31284 2.23456 5.77707 -0.057575 -0.071011 0.021674 6.00118 3.12538 4.45070 -0.038994 -0.073022 0.002496 2.98378 5.15608 6.77898 0.079162 -0.036262 -0.100567 5.03815 6.10910 4.53173 0.088802 -0.082636 0.059527 3.26846 1.00321 6.61820 0.007294 0.103730 -0.081020 2.15855 2.30945 4.82478 0.100532 -0.014151 0.090474 6.59800 2.55894 3.22129 0.060762 -0.232160 0.039293 6.93820 3.20952 5.60315 0.093696 -0.078126 0.010911 1.52191 5.41070 6.68076 0.000482 0.009134 -0.041028 3.54900 5.69236 8.04224 0.045445 0.065288 0.000430 3.52000 8.21352 4.26438 -0.290877 0.230540 0.073649 4.83306 6.82715 3.24357 -0.236902 -0.014093 0.209440 6.05825 6.83279 5.35666 -0.077200 -0.122890 -0.025449 3.08547 7.79305 4.71840 -0.007814 0.412419 -0.127254 ----------------------------------------------------------------------------------- total drift: 0.005418 -0.002597 0.010596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0508182539 eV energy without entropy= -91.0655551407 energy(sigma->0) = -91.05573055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.970 0.005 4.211 2 1.237 2.980 0.005 4.223 3 1.239 2.964 0.005 4.208 4 1.234 2.974 0.005 4.213 5 0.672 0.949 0.299 1.920 6 0.674 0.962 0.309 1.944 7 0.672 0.953 0.303 1.928 8 0.672 0.949 0.302 1.923 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 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): 162.124 User time (sec): 160.672 System time (sec): 1.452 Elapsed time (sec): 162.448 Maximum memory used (kb): 885732. Average memory used (kb): N/A Minor page faults: 176686 Major page faults: 0 Voluntary context switches: 4785