vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:44:37 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 0.220 0.486- 6 1.64 5 1.65 2 0.551 0.463 0.403- 8 1.63 6 1.63 3 0.330 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.588 0.550- 7 1.64 8 1.65 5 0.332 0.225 0.575- 9 1.48 10 1.48 3 1.65 1 1.65 6 0.599 0.313 0.444- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.298 0.516 0.680- 13 1.48 14 1.48 3 1.64 4 1.64 8 0.502 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65 9 0.327 0.103 0.659- 5 1.48 10 0.217 0.233 0.481- 5 1.48 11 0.662 0.255 0.323- 6 1.48 12 0.692 0.326 0.559- 6 1.48 13 0.152 0.539 0.671- 7 1.48 14 0.355 0.571 0.806- 7 1.48 15 0.350 0.816 0.421- 18 0.75 16 0.482 0.684 0.328- 8 1.48 17 0.603 0.680 0.539- 8 1.49 18 0.318 0.776 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470542170 0.220168000 0.485577650 0.550878610 0.463380430 0.403487610 0.330446450 0.354840530 0.675197550 0.368362520 0.588033180 0.549781790 0.332237860 0.224681500 0.574615420 0.599129290 0.312553320 0.443640980 0.298469810 0.515771470 0.679918010 0.501833340 0.610075180 0.455253190 0.326844420 0.103197690 0.659195700 0.217071060 0.233163910 0.481260590 0.662114410 0.255277920 0.322655250 0.692012240 0.325864500 0.558617650 0.152234100 0.538659280 0.671255210 0.354846260 0.570829160 0.805558850 0.349555930 0.815767550 0.421098420 0.481871930 0.684382160 0.328462660 0.603277520 0.679854490 0.539470340 0.318358220 0.776017690 0.476011070 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) 0.47054217 0.22016800 0.48557765 0.55087861 0.46338043 0.40348761 0.33044645 0.35484053 0.67519755 0.36836252 0.58803318 0.54978179 0.33223786 0.22468150 0.57461542 0.59912929 0.31255332 0.44364098 0.29846981 0.51577147 0.67991801 0.50183334 0.61007518 0.45525319 0.32684442 0.10319769 0.65919570 0.21707106 0.23316391 0.48126059 0.66211441 0.25527792 0.32265525 0.69201224 0.32586450 0.55861765 0.15223410 0.53865928 0.67125521 0.35484626 0.57082916 0.80555885 0.34955593 0.81576755 0.42109842 0.48187193 0.68438216 0.32846266 0.60327752 0.67985449 0.53947034 0.31835822 0.77601769 0.47601107 position of ions in cartesian coordinates (Angst): 4.70542170 2.20168000 4.85577650 5.50878610 4.63380430 4.03487610 3.30446450 3.54840530 6.75197550 3.68362520 5.88033180 5.49781790 3.32237860 2.24681500 5.74615420 5.99129290 3.12553320 4.43640980 2.98469810 5.15771470 6.79918010 5.01833340 6.10075180 4.55253190 3.26844420 1.03197690 6.59195700 2.17071060 2.33163910 4.81260590 6.62114410 2.55277920 3.22655250 6.92012240 3.25864500 5.58617650 1.52234100 5.38659280 6.71255210 3.54846260 5.70829160 8.05558850 3.49555930 8.15767550 4.21098420 4.81871930 6.84382160 3.28462660 6.03277520 6.79854490 5.39470340 3.18358220 7.76017690 4.76011070 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 4068 (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) : 0.3786865E+03 (-0.1428760E+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 = 1132.08751350 -Hartree energ DENC = -2920.43121999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48299663 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00335702 eigenvalues EBANDS = -266.18093274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 378.68653241 eV energy without entropy = 378.68317539 energy(sigma->0) = 378.68541341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3742746E+03 (-0.3609661E+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 = 1132.08751350 -Hartree energ DENC = -2920.43121999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48299663 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00552459 eigenvalues EBANDS = -640.45771828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.41191444 eV energy without entropy = 4.40638985 energy(sigma->0) = 4.41007291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1008592E+03 (-0.1005333E+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 = 1132.08751350 -Hartree energ DENC = -2920.43121999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48299663 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01504739 eigenvalues EBANDS = -741.32649103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.44733551 eV energy without entropy = -96.46238290 energy(sigma->0) = -96.45235131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4478885E+01 (-0.4468391E+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 = 1132.08751350 -Hartree energ DENC = -2920.43121999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48299663 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01972599 eigenvalues EBANDS = -745.81005464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.92622052 eV energy without entropy = -100.94594651 energy(sigma->0) = -100.93279585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8779836E-01 (-0.8776059E-01) number of electron 50.0000042 magnetization augmentation part 2.7013463 magnetization Broyden mixing: rms(total) = 0.22839E+01 rms(broyden)= 0.22830E+01 rms(prec ) = 0.27852E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -2920.43121999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48299663 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01933709 eigenvalues EBANDS = -745.89746410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.01401888 eV energy without entropy = -101.03335597 energy(sigma->0) = -101.02046458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8664284E+01 (-0.3067854E+01) number of electron 50.0000035 magnetization augmentation part 2.1365736 magnetization Broyden mixing: rms(total) = 0.11970E+01 rms(broyden)= 0.11966E+01 rms(prec ) = 0.13302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 1.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3022.75559108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.26857896 PAW double counting = 3175.60913184 -3114.01071412 entropy T*S EENTRO = 0.01999272 eigenvalues EBANDS = -640.20379745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.34973443 eV energy without entropy = -92.36972715 energy(sigma->0) = -92.35639867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8893662E+00 (-0.1676950E+00) number of electron 50.0000034 magnetization augmentation part 2.0483019 magnetization Broyden mixing: rms(total) = 0.48286E+00 rms(broyden)= 0.48279E+00 rms(prec ) = 0.58794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 1.1104 1.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3050.17932951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.46844676 PAW double counting = 4931.74891117 -4870.28874690 entropy T*S EENTRO = 0.01688087 eigenvalues EBANDS = -613.94919527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.46036819 eV energy without entropy = -91.47724906 energy(sigma->0) = -91.46599514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3863985E+00 (-0.5645149E-01) number of electron 50.0000034 magnetization augmentation part 2.0675342 magnetization Broyden mixing: rms(total) = 0.16267E+00 rms(broyden)= 0.16266E+00 rms(prec ) = 0.22322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.1848 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3066.26399907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77041802 PAW double counting = 5716.47658230 -5655.03026202 entropy T*S EENTRO = 0.01477657 eigenvalues EBANDS = -598.76415017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07396967 eV energy without entropy = -91.08874624 energy(sigma->0) = -91.07889520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8502216E-01 (-0.1336432E-01) number of electron 50.0000034 magnetization augmentation part 2.0698898 magnetization Broyden mixing: rms(total) = 0.42918E-01 rms(broyden)= 0.42896E-01 rms(prec ) = 0.87539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 2.4678 1.0980 1.0980 1.7202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3082.25879041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76331406 PAW double counting = 6020.06555055 -5958.67398417 entropy T*S EENTRO = 0.01450898 eigenvalues EBANDS = -583.62221122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98894751 eV energy without entropy = -91.00345649 energy(sigma->0) = -90.99378384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9947485E-02 (-0.4959122E-02) number of electron 50.0000034 magnetization augmentation part 2.0589974 magnetization Broyden mixing: rms(total) = 0.31553E-01 rms(broyden)= 0.31540E-01 rms(prec ) = 0.54417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6330 2.4658 2.4658 0.9371 1.1483 1.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3092.88003516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17840008 PAW double counting = 6036.63285470 -5975.25687864 entropy T*S EENTRO = 0.01471529 eigenvalues EBANDS = -573.39072098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.97900003 eV energy without entropy = -90.99371531 energy(sigma->0) = -90.98390512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4517730E-02 (-0.1337397E-02) number of electron 50.0000034 magnetization augmentation part 2.0662123 magnetization Broyden mixing: rms(total) = 0.14481E-01 rms(broyden)= 0.14472E-01 rms(prec ) = 0.30350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6446 2.7783 2.2138 1.6437 0.9325 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3093.84561732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06946194 PAW double counting = 5948.39067835 -5886.96651181 entropy T*S EENTRO = 0.01458732 eigenvalues EBANDS = -572.36878093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98351776 eV energy without entropy = -90.99810508 energy(sigma->0) = -90.98838020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3012595E-02 (-0.3614300E-03) number of electron 50.0000034 magnetization augmentation part 2.0682508 magnetization Broyden mixing: rms(total) = 0.15021E-01 rms(broyden)= 0.15020E-01 rms(prec ) = 0.23260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 3.4181 2.6592 1.8330 1.0175 1.0175 1.1411 1.1411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3096.62351584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15151050 PAW double counting = 5962.27840244 -5900.84758438 entropy T*S EENTRO = 0.01453403 eigenvalues EBANDS = -569.68254180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98653035 eV energy without entropy = -91.00106438 energy(sigma->0) = -90.99137503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3970515E-02 (-0.3326529E-03) number of electron 50.0000034 magnetization augmentation part 2.0633882 magnetization Broyden mixing: rms(total) = 0.60939E-02 rms(broyden)= 0.60857E-02 rms(prec ) = 0.10425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7793 4.1696 2.5026 2.2577 1.1132 1.1132 0.9882 1.0447 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3098.56572593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18719041 PAW double counting = 5971.03693887 -5909.61213244 entropy T*S EENTRO = 0.01460740 eigenvalues EBANDS = -567.77404389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99050086 eV energy without entropy = -91.00510827 energy(sigma->0) = -90.99537000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2280946E-02 (-0.5181902E-04) number of electron 50.0000034 magnetization augmentation part 2.0630198 magnetization Broyden mixing: rms(total) = 0.57761E-02 rms(broyden)= 0.57754E-02 rms(prec ) = 0.82983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9335 5.5421 2.6851 2.4175 1.5384 0.9234 1.1053 1.1053 1.0420 1.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.25679991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20540007 PAW double counting = 5979.86810244 -5918.44365603 entropy T*S EENTRO = 0.01461561 eigenvalues EBANDS = -567.10310869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99278181 eV energy without entropy = -91.00739742 energy(sigma->0) = -90.99765368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2917030E-02 (-0.4113117E-04) number of electron 50.0000034 magnetization augmentation part 2.0635734 magnetization Broyden mixing: rms(total) = 0.33096E-02 rms(broyden)= 0.33088E-02 rms(prec ) = 0.46527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9495 6.2136 2.7329 2.3871 2.0062 0.9390 0.9390 1.0876 1.0876 1.0509 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.47298490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20075673 PAW double counting = 5975.12946089 -5913.70583474 entropy T*S EENTRO = 0.01462887 eigenvalues EBANDS = -566.88439039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99569884 eV energy without entropy = -91.01032771 energy(sigma->0) = -91.00057513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1066950E-02 (-0.3359422E-04) number of electron 50.0000034 magnetization augmentation part 2.0652096 magnetization Broyden mixing: rms(total) = 0.26939E-02 rms(broyden)= 0.26919E-02 rms(prec ) = 0.35611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0225 6.7148 3.2061 2.6165 1.9872 1.4425 1.0803 1.0803 1.1414 1.1414 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.24805896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18274528 PAW double counting = 5967.62529939 -5906.19829954 entropy T*S EENTRO = 0.01461941 eigenvalues EBANDS = -567.09573607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99676579 eV energy without entropy = -91.01138520 energy(sigma->0) = -91.00163893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.6078195E-03 (-0.8710653E-05) number of electron 50.0000034 magnetization augmentation part 2.0647916 magnetization Broyden mixing: rms(total) = 0.12854E-02 rms(broyden)= 0.12849E-02 rms(prec ) = 0.16361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 7.1780 3.6856 2.6474 2.2980 1.7516 1.0620 1.0620 1.0891 1.0891 0.9092 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.29471823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18546822 PAW double counting = 5971.50784851 -5910.08196203 entropy T*S EENTRO = 0.01461825 eigenvalues EBANDS = -567.05129303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99737361 eV energy without entropy = -91.01199186 energy(sigma->0) = -91.00224636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1933046E-03 (-0.2465217E-05) number of electron 50.0000034 magnetization augmentation part 2.0646099 magnetization Broyden mixing: rms(total) = 0.69557E-03 rms(broyden)= 0.69543E-03 rms(prec ) = 0.89129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0265 7.4182 3.9443 2.6243 2.3045 1.7746 1.0854 1.0854 1.0999 1.0999 0.9048 0.9048 1.0489 1.0489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.26686212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18423449 PAW double counting = 5972.00817944 -5910.58240860 entropy T*S EENTRO = 0.01462201 eigenvalues EBANDS = -567.07799683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99756691 eV energy without entropy = -91.01218892 energy(sigma->0) = -91.00244092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5569018E-04 (-0.8121315E-06) number of electron 50.0000034 magnetization augmentation part 2.0644415 magnetization Broyden mixing: rms(total) = 0.19135E-03 rms(broyden)= 0.19076E-03 rms(prec ) = 0.31941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0435 7.6601 4.3721 2.5817 2.5817 1.8216 1.5350 1.1031 1.1031 1.1420 1.1420 0.9069 0.9069 0.8767 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.27539776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18504841 PAW double counting = 5972.38197533 -5910.95650094 entropy T*S EENTRO = 0.01462898 eigenvalues EBANDS = -567.07004133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99762260 eV energy without entropy = -91.01225159 energy(sigma->0) = -91.00249893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4925515E-04 (-0.5889427E-06) number of electron 50.0000034 magnetization augmentation part 2.0644073 magnetization Broyden mixing: rms(total) = 0.25959E-03 rms(broyden)= 0.25951E-03 rms(prec ) = 0.33526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0445 7.8086 4.7342 2.7170 2.7170 1.8252 1.8252 1.0620 1.0620 1.1037 1.1037 1.0289 1.0289 0.9290 0.9290 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.26915023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18490365 PAW double counting = 5972.44561273 -5911.02017872 entropy T*S EENTRO = 0.01463019 eigenvalues EBANDS = -567.07615417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99767186 eV energy without entropy = -91.01230205 energy(sigma->0) = -91.00254859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1417774E-04 (-0.1667969E-06) number of electron 50.0000034 magnetization augmentation part 2.0643988 magnetization Broyden mixing: rms(total) = 0.20946E-03 rms(broyden)= 0.20945E-03 rms(prec ) = 0.25927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0653 7.9063 4.9513 2.8049 2.8049 2.0617 2.0617 1.1544 1.1544 1.2138 1.2138 1.0652 1.0652 0.9138 0.9138 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.26835121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18488758 PAW double counting = 5972.46648463 -5911.04104822 entropy T*S EENTRO = 0.01462710 eigenvalues EBANDS = -567.07695060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99768604 eV energy without entropy = -91.01231314 energy(sigma->0) = -91.00256174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.6233954E-05 (-0.1779126E-06) number of electron 50.0000034 magnetization augmentation part 2.0643988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1132.08751350 -Hartree energ DENC = -3099.27001987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18493592 PAW double counting = 5972.43076395 -5911.00529842 entropy T*S EENTRO = 0.01462333 eigenvalues EBANDS = -567.07536187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99769227 eV energy without entropy = -91.01231560 energy(sigma->0) = -91.00256671 -------------------------------------------------------------------------------------------------------- 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 -79.6970 2 -79.6285 3 -79.7451 4 -79.7248 5 -93.1355 6 -93.0522 7 -93.1861 8 -93.1162 9 -39.6961 10 -39.6777 11 -39.7002 12 -39.6493 13 -39.7573 14 -39.7726 15 -40.3559 16 -39.6367 17 -39.6344 18 -40.4786 E-fermi : -5.7257 XC(G=0): -2.5707 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3629 2.00000 2 -23.8153 2.00000 3 -23.8101 2.00000 4 -23.2393 2.00000 5 -14.3029 2.00000 6 -13.0715 2.00000 7 -13.0374 2.00000 8 -11.0570 2.00000 9 -10.4983 2.00000 10 -9.9548 2.00000 11 -9.6097 2.00000 12 -9.2935 2.00000 13 -9.1946 2.00000 14 -8.9390 2.00000 15 -8.5620 2.00000 16 -8.4684 2.00000 17 -8.0230 2.00000 18 -7.6387 2.00000 19 -7.5787 2.00000 20 -7.1410 2.00000 21 -6.9446 2.00000 22 -6.6977 2.00000 23 -6.2169 2.00281 24 -6.1755 2.00659 25 -5.8901 1.99103 26 0.1743 0.00000 27 0.3583 0.00000 28 0.4521 0.00000 29 0.6419 0.00000 30 0.8254 0.00000 31 1.3269 0.00000 32 1.4418 0.00000 33 1.5148 0.00000 34 1.5973 0.00000 35 1.7303 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3633 2.00000 2 -23.8158 2.00000 3 -23.8106 2.00000 4 -23.2399 2.00000 5 -14.3031 2.00000 6 -13.0719 2.00000 7 -13.0377 2.00000 8 -11.0576 2.00000 9 -10.4976 2.00000 10 -9.9550 2.00000 11 -9.6107 2.00000 12 -9.2940 2.00000 13 -9.1957 2.00000 14 -8.9390 2.00000 15 -8.5620 2.00000 16 -8.4695 2.00000 17 -8.0234 2.00000 18 -7.6396 2.00000 19 -7.5796 2.00000 20 -7.1422 2.00000 21 -6.9457 2.00000 22 -6.6990 2.00000 23 -6.2134 2.00303 24 -6.1767 2.00644 25 -5.8957 2.00363 26 0.3024 0.00000 27 0.3858 0.00000 28 0.5010 0.00000 29 0.6602 0.00000 30 0.7850 0.00000 31 0.9762 0.00000 32 1.3897 0.00000 33 1.5363 0.00000 34 1.6484 0.00000 35 1.7438 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.363E+02 0.199E+03 0.689E+02 0.377E+02 -.218E+03 -.780E+02 -.142E+01 0.186E+02 0.919E+01 -.695E-04 -.302E-03 -.104E-03 -.114E+03 -.412E+02 0.171E+03 0.114E+03 0.420E+02 -.190E+03 0.129E+00 -.834E+00 0.190E+02 -.619E-04 0.225E-03 -.152E-03 0.670E+02 0.691E+02 -.194E+03 -.611E+02 -.754E+02 0.212E+03 -.591E+01 0.628E+01 -.185E+02 -.262E-03 0.305E-03 -.514E-03 0.930E+02 -.149E+03 -.260E+00 -.105E+03 0.158E+03 -.641E+01 0.117E+02 -.902E+01 0.665E+01 0.959E-04 -.361E-04 0.183E-03 0.119E+03 0.141E+03 -.115E+02 -.122E+03 -.143E+03 0.113E+02 0.288E+01 0.208E+01 0.203E+00 0.185E-03 -.526E-03 -.547E-03 -.174E+03 0.771E+02 0.398E+02 0.177E+03 -.769E+02 -.396E+02 -.297E+01 -.892E-01 -.186E+00 -.324E-03 0.977E-04 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9976922717 eV energy without entropy= -91.0123155977 energy(sigma->0) = -91.00256671 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.974 0.005 4.216 2 1.237 2.984 0.005 4.226 3 1.237 2.973 0.005 4.216 4 1.234 2.979 0.005 4.218 5 0.674 0.959 0.305 1.938 6 0.674 0.969 0.314 1.957 7 0.673 0.959 0.307 1.940 8 0.674 0.958 0.309 1.940 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.18 15.76 1.26 26.20 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.867 User time (sec): 155.611 System time (sec): 1.256 Elapsed time (sec): 157.150 Maximum memory used (kb): 891072. Average memory used (kb): N/A Minor page faults: 178088 Major page faults: 0 Voluntary context switches: 3627