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 20:43:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.230 0.483- 6 1.61 5 1.64 2 0.561 0.463 0.381- 8 1.64 6 1.70 3 0.332 0.361 0.666- 5 1.60 7 1.71 4 0.325 0.631 0.576- 7 1.80 5 0.331 0.232 0.572- 9 1.47 10 1.48 3 1.60 1 1.64 6 0.603 0.309 0.440- 11 1.48 12 1.48 1 1.61 2 1.70 7 0.275 0.517 0.706- 14 1.46 13 1.47 3 1.71 4 1.80 8 0.515 0.617 0.414- 17 1.45 16 1.55 2 1.64 9 0.330 0.116 0.662- 5 1.47 10 0.216 0.235 0.480- 5 1.48 11 0.667 0.237 0.328- 6 1.48 12 0.695 0.328 0.555- 6 1.48 13 0.128 0.509 0.707- 7 1.47 14 0.344 0.551 0.831- 7 1.46 15 0.354 0.791 0.378- 16 0.554 0.693 0.285- 8 1.55 17 0.585 0.678 0.524- 8 1.45 18 0.323 0.773 0.543- 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) 0.470134240 0.230168410 0.483397580 0.561434070 0.463129790 0.381195250 0.332290660 0.361217250 0.666209940 0.325016020 0.630548290 0.576019920 0.331306540 0.231605340 0.571588810 0.603231790 0.309265090 0.439917900 0.275328350 0.517410940 0.706479130 0.514642830 0.616734310 0.413724620 0.330263920 0.115812440 0.662355800 0.215833970 0.235009270 0.479592030 0.666985060 0.237354890 0.327507860 0.694765680 0.328030180 0.555053760 0.128418520 0.508669080 0.706896840 0.344122210 0.551384720 0.830982390 0.353644710 0.790970390 0.378114470 0.554442450 0.693484710 0.285438470 0.585465790 0.678441680 0.524080150 0.322759310 0.773281200 0.542503070 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) 0.47013424 0.23016841 0.48339758 0.56143407 0.46312979 0.38119525 0.33229066 0.36121725 0.66620994 0.32501602 0.63054829 0.57601992 0.33130654 0.23160534 0.57158881 0.60323179 0.30926509 0.43991790 0.27532835 0.51741094 0.70647913 0.51464283 0.61673431 0.41372462 0.33026392 0.11581244 0.66235580 0.21583397 0.23500927 0.47959203 0.66698506 0.23735489 0.32750786 0.69476568 0.32803018 0.55505376 0.12841852 0.50866908 0.70689684 0.34412221 0.55138472 0.83098239 0.35364471 0.79097039 0.37811447 0.55444245 0.69348471 0.28543847 0.58546579 0.67844168 0.52408015 0.32275931 0.77328120 0.54250307 position of ions in cartesian coordinates (Angst): 4.70134240 2.30168410 4.83397580 5.61434070 4.63129790 3.81195250 3.32290660 3.61217250 6.66209940 3.25016020 6.30548290 5.76019920 3.31306540 2.31605340 5.71588810 6.03231790 3.09265090 4.39917900 2.75328350 5.17410940 7.06479130 5.14642830 6.16734310 4.13724620 3.30263920 1.15812440 6.62355800 2.15833970 2.35009270 4.79592030 6.66985060 2.37354890 3.27507860 6.94765680 3.28030180 5.55053760 1.28418520 5.08669080 7.06896840 3.44122210 5.51384720 8.30982390 3.53644710 7.90970390 3.78114470 5.54442450 6.93484710 2.85438470 5.85465790 6.78441680 5.24080150 3.22759310 7.73281200 5.42503070 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4064 (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) : 0.3596196E+03 (-0.1417087E+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 = 889.28010439 -Hartree energ DENC = -2704.34441982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.76732703 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02628896 eigenvalues EBANDS = -256.78197406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 359.61956658 eV energy without entropy = 359.64585553 energy(sigma->0) = 359.62832956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3523335E+03 (-0.3391117E+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 = 889.28010439 -Hartree energ DENC = -2704.34441982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.76732703 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00307105 eigenvalues EBANDS = -609.14485628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7.28604435 eV energy without entropy = 7.28297331 energy(sigma->0) = 7.28502067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9730163E+02 (-0.9660669E+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 = 889.28010439 -Hartree energ DENC = -2704.34441982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.76732703 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01292239 eigenvalues EBANDS = -706.45633620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01558423 eV energy without entropy = -90.02850661 energy(sigma->0) = -90.01989169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4791063E+01 (-0.4767828E+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 = 889.28010439 -Hartree energ DENC = -2704.34441982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.76732703 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160478 eigenvalues EBANDS = -711.24608183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.80664746 eV energy without entropy = -94.81825224 energy(sigma->0) = -94.81051572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.1068847E+00 (-0.1068361E+00) number of electron 50.0000010 magnetization augmentation part 2.6231935 magnetization Broyden mixing: rms(total) = 0.21517E+01 rms(broyden)= 0.21507E+01 rms(prec ) = 0.26765E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2704.34441982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.76732703 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160624 eigenvalues EBANDS = -711.35296803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.91353220 eV energy without entropy = -94.92513844 energy(sigma->0) = -94.91740094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8246748E+01 (-0.3156595E+01) number of electron 50.0000003 magnetization augmentation part 1.9753463 magnetization Broyden mixing: rms(total) = 0.11362E+01 rms(broyden)= 0.11357E+01 rms(prec ) = 0.12731E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 1.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2803.67654542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.22049018 PAW double counting = 2970.92749317 -2909.17295846 entropy T*S EENTRO = 0.01166103 eigenvalues EBANDS = -608.89217982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.66678372 eV energy without entropy = -86.67844475 energy(sigma->0) = -86.67067073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7618646E+00 (-0.2191231E+00) number of electron 50.0000000 magnetization augmentation part 1.9573466 magnetization Broyden mixing: rms(total) = 0.49490E+00 rms(broyden)= 0.49482E+00 rms(prec ) = 0.60596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 0.9605 1.4914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2816.50850347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47832794 PAW double counting = 4226.39962341 -4164.58785821 entropy T*S EENTRO = 0.01168928 eigenvalues EBANDS = -596.61345371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.90491917 eV energy without entropy = -85.91660845 energy(sigma->0) = -85.90881559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3829080E+00 (-0.6826441E-01) number of electron 50.0000002 magnetization augmentation part 1.9537547 magnetization Broyden mixing: rms(total) = 0.17779E+00 rms(broyden)= 0.17777E+00 rms(prec ) = 0.23621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.0057 0.9904 1.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2834.16733664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.82898515 PAW double counting = 4970.34432187 -4908.55222870 entropy T*S EENTRO = 0.01169416 eigenvalues EBANDS = -579.90270257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.52201114 eV energy without entropy = -85.53370530 energy(sigma->0) = -85.52590919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7088862E-01 (-0.1600274E-01) number of electron 50.0000003 magnetization augmentation part 1.9592942 magnetization Broyden mixing: rms(total) = 0.61047E-01 rms(broyden)= 0.61021E-01 rms(prec ) = 0.10320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 2.3100 0.9691 1.1478 1.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2846.74994455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62142598 PAW double counting = 5206.32948778 -5144.55957425 entropy T*S EENTRO = 0.01170228 eigenvalues EBANDS = -568.01947535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45112252 eV energy without entropy = -85.46282480 energy(sigma->0) = -85.45502328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1318569E-01 (-0.5821242E-02) number of electron 50.0000002 magnetization augmentation part 1.9539962 magnetization Broyden mixing: rms(total) = 0.37637E-01 rms(broyden)= 0.37612E-01 rms(prec ) = 0.66560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.2751 1.5444 0.9550 0.9550 0.8458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2854.86207761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99585810 PAW double counting = 5247.35258551 -5185.60379223 entropy T*S EENTRO = 0.01171236 eigenvalues EBANDS = -560.24747855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.43793683 eV energy without entropy = -85.44964919 energy(sigma->0) = -85.44184095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2914708E-03 (-0.1169770E-02) number of electron 50.0000002 magnetization augmentation part 1.9497201 magnetization Broyden mixing: rms(total) = 0.20581E-01 rms(broyden)= 0.20568E-01 rms(prec ) = 0.46319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 2.4741 2.2838 0.8774 0.8774 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2856.02404824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00169327 PAW double counting = 5225.28167437 -5163.52266143 entropy T*S EENTRO = 0.01171012 eigenvalues EBANDS = -559.10126904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.43764536 eV energy without entropy = -85.44935549 energy(sigma->0) = -85.44154874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.3387576E-02 (-0.1269699E-02) number of electron 50.0000003 magnetization augmentation part 1.9564119 magnetization Broyden mixing: rms(total) = 0.17892E-01 rms(broyden)= 0.17881E-01 rms(prec ) = 0.31285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 2.4394 2.4394 1.0003 0.9657 0.9657 0.9212 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2859.34468549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07039478 PAW double counting = 5187.34092018 -5125.55743273 entropy T*S EENTRO = 0.01170969 eigenvalues EBANDS = -555.87719497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.44103294 eV energy without entropy = -85.45274263 energy(sigma->0) = -85.44493617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.2440240E-02 (-0.2081862E-03) number of electron 50.0000002 magnetization augmentation part 1.9532494 magnetization Broyden mixing: rms(total) = 0.85393E-02 rms(broyden)= 0.85362E-02 rms(prec ) = 0.19460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.9496 2.5045 1.7597 1.1655 0.8810 0.8810 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2860.76929760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10783685 PAW double counting = 5187.57354158 -5125.79220983 entropy T*S EENTRO = 0.01171109 eigenvalues EBANDS = -554.49031087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.44347318 eV energy without entropy = -85.45518427 energy(sigma->0) = -85.44737687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4129409E-02 (-0.2577453E-03) number of electron 50.0000002 magnetization augmentation part 1.9530747 magnetization Broyden mixing: rms(total) = 0.71279E-02 rms(broyden)= 0.71227E-02 rms(prec ) = 0.11695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 3.6417 2.5223 1.9262 0.9176 0.9176 1.0471 1.0471 0.8673 0.8673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2862.61372390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13825456 PAW double counting = 5188.31338722 -5126.52335543 entropy T*S EENTRO = 0.01171140 eigenvalues EBANDS = -552.68913202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.44760259 eV energy without entropy = -85.45931399 energy(sigma->0) = -85.45150639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1339021E-02 (-0.2591848E-04) number of electron 50.0000002 magnetization augmentation part 1.9527394 magnetization Broyden mixing: rms(total) = 0.43558E-02 rms(broyden)= 0.43552E-02 rms(prec ) = 0.75534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6338 4.4244 2.6292 2.1356 1.2513 1.2513 1.0039 1.0039 0.9029 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.08091109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14323173 PAW double counting = 5185.90452663 -5124.11546000 entropy T*S EENTRO = 0.01171146 eigenvalues EBANDS = -552.22729593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.44894161 eV energy without entropy = -85.46065307 energy(sigma->0) = -85.45284543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2255055E-02 (-0.8320251E-04) number of electron 50.0000002 magnetization augmentation part 1.9529214 magnetization Broyden mixing: rms(total) = 0.37370E-02 rms(broyden)= 0.37328E-02 rms(prec ) = 0.54594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 5.3096 2.6830 2.2965 1.4176 1.0186 1.0186 0.9684 0.9684 0.8982 0.8982 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.40681216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14251985 PAW double counting = 5186.59933855 -5124.81187567 entropy T*S EENTRO = 0.01171140 eigenvalues EBANDS = -551.90133422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45119666 eV energy without entropy = -85.46290807 energy(sigma->0) = -85.45510046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.6038497E-03 (-0.1222185E-04) number of electron 50.0000002 magnetization augmentation part 1.9532688 magnetization Broyden mixing: rms(total) = 0.22182E-02 rms(broyden)= 0.22180E-02 rms(prec ) = 0.33966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7211 5.9680 2.5596 2.5596 1.7544 1.0657 1.0657 0.9768 0.9768 1.1156 0.8694 0.8694 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.40405325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13863358 PAW double counting = 5186.97724639 -5125.18864171 entropy T*S EENTRO = 0.01171128 eigenvalues EBANDS = -551.90195238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45180051 eV energy without entropy = -85.46351179 energy(sigma->0) = -85.45570427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.7762400E-03 (-0.1545214E-04) number of electron 50.0000002 magnetization augmentation part 1.9534700 magnetization Broyden mixing: rms(total) = 0.10655E-02 rms(broyden)= 0.10631E-02 rms(prec ) = 0.17340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7915 6.8063 2.9938 2.2210 2.2210 1.3465 1.0139 1.0139 1.0430 1.0430 0.8549 0.8549 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.43275911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13666723 PAW double counting = 5187.61501219 -5125.82627538 entropy T*S EENTRO = 0.01171132 eigenvalues EBANDS = -551.87218859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45257675 eV energy without entropy = -85.46428807 energy(sigma->0) = -85.45648052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.4038470E-03 (-0.5122508E-05) number of electron 50.0000002 magnetization augmentation part 1.9533097 magnetization Broyden mixing: rms(total) = 0.13766E-02 rms(broyden)= 0.13763E-02 rms(prec ) = 0.18349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 7.1733 3.3781 2.4845 2.2178 1.0613 1.0613 1.4133 0.9746 0.9746 1.2296 1.0900 0.8721 0.8721 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.38731287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13366791 PAW double counting = 5187.94816123 -5126.15920643 entropy T*S EENTRO = 0.01171129 eigenvalues EBANDS = -551.91525731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45298060 eV energy without entropy = -85.46469189 energy(sigma->0) = -85.45688436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1581771E-03 (-0.2097683E-05) number of electron 50.0000002 magnetization augmentation part 1.9533025 magnetization Broyden mixing: rms(total) = 0.52528E-03 rms(broyden)= 0.52498E-03 rms(prec ) = 0.71438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8236 7.2937 3.6122 2.4243 2.4243 1.5382 1.0973 1.0973 1.2465 1.2465 0.9786 0.9786 0.8839 0.8839 0.8241 0.8241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.39704963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13399339 PAW double counting = 5187.94640282 -5126.15745373 entropy T*S EENTRO = 0.01171128 eigenvalues EBANDS = -551.90599849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45313878 eV energy without entropy = -85.46485006 energy(sigma->0) = -85.45704254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.5024119E-04 (-0.3221625E-05) number of electron 50.0000002 magnetization augmentation part 1.9532736 magnetization Broyden mixing: rms(total) = 0.82460E-03 rms(broyden)= 0.82384E-03 rms(prec ) = 0.10479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8389 7.4201 4.0717 2.6881 2.3687 1.7685 1.1702 1.1702 1.0917 1.0917 0.9941 0.9941 1.0962 0.9101 0.9101 0.8388 0.8388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.40082100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13431544 PAW double counting = 5187.64979421 -5125.86101732 entropy T*S EENTRO = 0.01171131 eigenvalues EBANDS = -551.90242724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45318902 eV energy without entropy = -85.46490033 energy(sigma->0) = -85.45709279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2053514E-04 (-0.6178942E-06) number of electron 50.0000002 magnetization augmentation part 1.9532785 magnetization Broyden mixing: rms(total) = 0.23592E-03 rms(broyden)= 0.23572E-03 rms(prec ) = 0.31043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8490 7.6816 4.5274 2.6959 2.3503 1.8875 1.1505 1.1505 1.4192 1.0595 1.0595 0.9721 0.9721 0.9773 0.9773 0.8594 0.8594 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.39864881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13434766 PAW double counting = 5187.90206573 -5126.11333054 entropy T*S EENTRO = 0.01171134 eigenvalues EBANDS = -551.90461052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45320955 eV energy without entropy = -85.46492089 energy(sigma->0) = -85.45711333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1104505E-04 (-0.3959368E-06) number of electron 50.0000002 magnetization augmentation part 1.9532578 magnetization Broyden mixing: rms(total) = 0.90611E-04 rms(broyden)= 0.90270E-04 rms(prec ) = 0.13346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 7.8103 4.7971 2.8162 2.4370 2.0324 1.7505 1.1369 1.1369 1.0526 1.0526 0.9753 0.9753 1.0396 1.0396 0.8850 0.8850 0.8445 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.39775937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13437360 PAW double counting = 5187.78637585 -5125.99769337 entropy T*S EENTRO = 0.01171133 eigenvalues EBANDS = -551.90548422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45322060 eV energy without entropy = -85.46493192 energy(sigma->0) = -85.45712437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.6701252E-05 (-0.1228140E-06) number of electron 50.0000002 magnetization augmentation part 1.9532578 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 889.28010439 -Hartree energ DENC = -2863.39410308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13421286 PAW double counting = 5187.60035046 -5125.81162533 entropy T*S EENTRO = 0.01171132 eigenvalues EBANDS = -551.90902912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.45322730 eV energy without entropy = -85.46493862 energy(sigma->0) = -85.45713107 -------------------------------------------------------------------------------------------------------- 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 -79.8697 2 -80.1814 3 -79.6452 4 -78.9289 5 -93.0423 6 -93.4131 7 -93.3118 8 -93.9303 9 -39.6769 10 -39.7206 11 -39.9643 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.990 0.005 4.230 2 1.240 2.941 0.005 4.186 3 1.235 2.967 0.005 4.207 4 1.274 2.752 0.003 4.030 5 0.677 0.981 0.326 1.983 6 0.675 0.953 0.299 1.927 7 0.678 0.891 0.227 1.796 8 0.687 0.839 0.190 1.715 9 0.154 0.001 0.000 0.155 10 0.154 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.154 0.001 0.000 0.154 15 0.112 0.000 0.000 0.112 16 0.142 0.001 0.000 0.143 17 0.154 0.001 0.000 0.154 18 0.083 0.001 0.000 0.084 -------------------------------------------------- tot 9.11 15.32 1.06 25.49 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 165.419 User time (sec): 164.152 System time (sec): 1.267 Elapsed time (sec): 165.764 Maximum memory used (kb): 894304. Average memory used (kb): N/A Minor page faults: 177284 Major page faults: 0 Voluntary context switches: 4384