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 20:38:09 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 0.484- 6 1.61 5 1.65 2 0.563 0.463 0.381- 8 1.61 6 1.69 3 0.331 0.361 0.665- 5 1.56 7 1.69 4 0.322 0.624 0.582- 7 1.73 5 0.331 0.234 0.573- 9 1.48 10 1.48 3 1.56 1 1.65 6 0.603 0.310 0.440- 11 1.48 12 1.48 1 1.61 2 1.69 7 0.275 0.515 0.707- 14 1.44 13 1.44 3 1.69 4 1.73 8 0.518 0.615 0.411- 17 1.43 16 1.48 2 1.61 9 0.330 0.116 0.662- 5 1.48 10 0.216 0.235 0.480- 5 1.48 11 0.667 0.237 0.328- 6 1.48 12 0.694 0.328 0.555- 6 1.48 13 0.131 0.509 0.706- 7 1.44 14 0.344 0.551 0.829- 7 1.44 15 0.353 0.792 0.373- 16 0.554 0.692 0.290- 8 1.48 17 0.584 0.678 0.521- 8 1.43 18 0.322 0.780 0.547- 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) 0.470304180 0.230429420 0.483608060 0.563211930 0.463202010 0.381037280 0.331171470 0.361050120 0.664578310 0.321552370 0.624430130 0.581855910 0.331388850 0.234325420 0.573096380 0.603372290 0.310065080 0.439542970 0.275252150 0.515248130 0.707155230 0.517801380 0.614764620 0.410994450 0.330131750 0.116487420 0.662210830 0.216077560 0.235203460 0.479900410 0.666819450 0.237335500 0.327912380 0.694449550 0.327829310 0.554815400 0.130953930 0.508815850 0.705929880 0.343797850 0.551165840 0.828675870 0.353329610 0.792387400 0.372841190 0.554387050 0.692271010 0.289779050 0.584101490 0.677709980 0.520613420 0.321983260 0.779797280 0.546510990 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) 0.47030418 0.23042942 0.48360806 0.56321193 0.46320201 0.38103728 0.33117147 0.36105012 0.66457831 0.32155237 0.62443013 0.58185591 0.33138885 0.23432542 0.57309638 0.60337229 0.31006508 0.43954297 0.27525215 0.51524813 0.70715523 0.51780138 0.61476462 0.41099445 0.33013175 0.11648742 0.66221083 0.21607756 0.23520346 0.47990041 0.66681945 0.23733550 0.32791238 0.69444955 0.32782931 0.55481540 0.13095393 0.50881585 0.70592988 0.34379785 0.55116584 0.82867587 0.35332961 0.79238740 0.37284119 0.55438705 0.69227101 0.28977905 0.58410149 0.67770998 0.52061342 0.32198326 0.77979728 0.54651099 position of ions in cartesian coordinates (Angst): 4.70304180 2.30429420 4.83608060 5.63211930 4.63202010 3.81037280 3.31171470 3.61050120 6.64578310 3.21552370 6.24430130 5.81855910 3.31388850 2.34325420 5.73096380 6.03372290 3.10065080 4.39542970 2.75252150 5.15248130 7.07155230 5.17801380 6.14764620 4.10994450 3.30131750 1.16487420 6.62210830 2.16077560 2.35203460 4.79900410 6.66819450 2.37335500 3.27912380 6.94449550 3.27829310 5.54815400 1.30953930 5.08815850 7.05929880 3.43797850 5.51165840 8.28675870 3.53329610 7.92387400 3.72841190 5.54387050 6.92271010 2.89779050 5.84101490 6.77709980 5.20613420 3.21983260 7.79797280 5.46510990 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4069 (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) : 0.3635942E+03 (-0.1419930E+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 = 907.72079977 -Hartree energ DENC = -2716.18713184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.97597823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01724438 eigenvalues EBANDS = -259.62300219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.59421758 eV energy without entropy = 363.61146196 energy(sigma->0) = 363.59996571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3556004E+03 (-0.3435377E+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 = 907.72079977 -Hartree energ DENC = -2716.18713184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.97597823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00293879 eigenvalues EBANDS = -615.24359307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7.99380987 eV energy without entropy = 7.99087108 energy(sigma->0) = 7.99283027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.9811522E+02 (-0.9735290E+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 = 907.72079977 -Hartree energ DENC = -2716.18713184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.97597823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01311044 eigenvalues EBANDS = -713.36898932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12141473 eV energy without entropy = -90.13452517 energy(sigma->0) = -90.12578488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4627774E+01 (-0.4608247E+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 = 907.72079977 -Hartree energ DENC = -2716.18713184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.97597823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160814 eigenvalues EBANDS = -717.99526129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.74918900 eV energy without entropy = -94.76079714 energy(sigma->0) = -94.75305838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9951669E-01 (-0.9948009E-01) number of electron 50.0000028 magnetization augmentation part 2.6448118 magnetization Broyden mixing: rms(total) = 0.22252E+01 rms(broyden)= 0.22243E+01 rms(prec ) = 0.27581E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2716.18713184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.97597823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160665 eigenvalues EBANDS = -718.09477649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.84870569 eV energy without entropy = -94.86031234 energy(sigma->0) = -94.85257457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.8655951E+01 (-0.3248186E+01) number of electron 50.0000027 magnetization augmentation part 1.9839286 magnetization Broyden mixing: rms(total) = 0.11776E+01 rms(broyden)= 0.11770E+01 rms(prec ) = 0.13177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2818.68188657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.57076902 PAW double counting = 3056.58686834 -2994.91049930 entropy T*S EENTRO = 0.01218950 eigenvalues EBANDS = -612.12614640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.19275445 eV energy without entropy = -86.20494395 energy(sigma->0) = -86.19681762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8087315E+00 (-0.2606562E+00) number of electron 50.0000026 magnetization augmentation part 1.9761589 magnetization Broyden mixing: rms(total) = 0.51150E+00 rms(broyden)= 0.51142E+00 rms(prec ) = 0.62737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 0.9373 1.5271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2831.67286131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.84870507 PAW double counting = 4400.72475490 -4339.00600959 entropy T*S EENTRO = 0.01170690 eigenvalues EBANDS = -599.64626988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.38402295 eV energy without entropy = -85.39572985 energy(sigma->0) = -85.38792525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4189646E+00 (-0.7515014E-01) number of electron 50.0000027 magnetization augmentation part 1.9617654 magnetization Broyden mixing: rms(total) = 0.18489E+00 rms(broyden)= 0.18486E+00 rms(prec ) = 0.24325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 1.9609 1.1446 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2850.72701403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.27373949 PAW double counting = 5246.97748944 -5185.30734474 entropy T*S EENTRO = 0.01171287 eigenvalues EBANDS = -581.54959230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.96505830 eV energy without entropy = -84.97677117 energy(sigma->0) = -84.96896259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6970199E-01 (-0.1947630E-01) number of electron 50.0000027 magnetization augmentation part 1.9761683 magnetization Broyden mixing: rms(total) = 0.65751E-01 rms(broyden)= 0.65726E-01 rms(prec ) = 0.11033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.2558 0.8646 1.2417 1.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2862.01715812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00156139 PAW double counting = 5509.98103686 -5448.32527149 entropy T*S EENTRO = 0.01172277 eigenvalues EBANDS = -570.90319867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89535631 eV energy without entropy = -84.90707908 energy(sigma->0) = -84.89926390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.1613400E-01 (-0.6207464E-02) number of electron 50.0000027 magnetization augmentation part 1.9673396 magnetization Broyden mixing: rms(total) = 0.38284E-01 rms(broyden)= 0.38254E-01 rms(prec ) = 0.69586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 2.2557 1.4877 0.8396 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2870.30984856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.39841808 PAW double counting = 5574.08708502 -5512.46382980 entropy T*S EENTRO = 0.01173312 eigenvalues EBANDS = -562.95873113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.87922230 eV energy without entropy = -84.89095542 energy(sigma->0) = -84.88313334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.8927414E-03 (-0.1046585E-02) number of electron 50.0000026 magnetization augmentation part 1.9637950 magnetization Broyden mixing: rms(total) = 0.21688E-01 rms(broyden)= 0.21677E-01 rms(prec ) = 0.48427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.4385 2.2476 0.8806 0.8806 1.0336 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2872.08541697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.42871710 PAW double counting = 5556.30357501 -5494.66849188 entropy T*S EENTRO = 0.01173295 eigenvalues EBANDS = -561.22439673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.87832956 eV energy without entropy = -84.89006251 energy(sigma->0) = -84.88224055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.2908513E-02 (-0.1117222E-02) number of electron 50.0000026 magnetization augmentation part 1.9702310 magnetization Broyden mixing: rms(total) = 0.15557E-01 rms(broyden)= 0.15547E-01 rms(prec ) = 0.30399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.4502 2.4502 1.0379 1.0379 0.9043 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2875.48061101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50308697 PAW double counting = 5520.04571065 -5458.38906581 entropy T*S EENTRO = 0.01173228 eigenvalues EBANDS = -557.92804212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.88123808 eV energy without entropy = -84.89297036 energy(sigma->0) = -84.88514884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) :-0.3098321E-02 (-0.1654900E-03) number of electron 50.0000027 magnetization augmentation part 1.9673906 magnetization Broyden mixing: rms(total) = 0.93638E-02 rms(broyden)= 0.93621E-02 rms(prec ) = 0.20306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 3.1847 2.4750 1.7987 0.9929 0.9929 1.0858 0.8612 0.8612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2877.13812277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.54095017 PAW double counting = 5515.04367010 -5453.38600296 entropy T*S EENTRO = 0.01173316 eigenvalues EBANDS = -556.31251505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.88433640 eV energy without entropy = -84.89606956 energy(sigma->0) = -84.88824745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.4219814E-02 (-0.3249513E-03) number of electron 50.0000027 magnetization augmentation part 1.9661100 magnetization Broyden mixing: rms(total) = 0.88715E-02 rms(broyden)= 0.88648E-02 rms(prec ) = 0.13577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 3.4999 2.6012 1.9268 1.0411 1.0411 0.8668 0.8668 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.12315896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57801166 PAW double counting = 5515.75030024 -5454.08688557 entropy T*S EENTRO = 0.01173318 eigenvalues EBANDS = -554.37450771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.88855621 eV energy without entropy = -84.90028939 energy(sigma->0) = -84.89246727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1431319E-02 (-0.6088096E-04) number of electron 50.0000027 magnetization augmentation part 1.9669592 magnetization Broyden mixing: rms(total) = 0.36790E-02 rms(broyden)= 0.36775E-02 rms(prec ) = 0.69130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 4.3994 2.5398 2.2549 0.9986 0.9986 1.1646 1.1646 0.8937 0.8471 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.42943794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57469623 PAW double counting = 5511.17234806 -5449.50715664 entropy T*S EENTRO = 0.01173329 eigenvalues EBANDS = -554.06812149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.88998753 eV energy without entropy = -84.90172082 energy(sigma->0) = -84.89389863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.1987760E-02 (-0.6332245E-04) number of electron 50.0000026 magnetization augmentation part 1.9674170 magnetization Broyden mixing: rms(total) = 0.34750E-02 rms(broyden)= 0.34717E-02 rms(prec ) = 0.53047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6612 5.2808 2.6831 2.2352 1.5715 0.9493 0.9493 0.9443 0.8652 0.8652 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.74716182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57601913 PAW double counting = 5513.66653130 -5452.00189279 entropy T*S EENTRO = 0.01173338 eigenvalues EBANDS = -553.75315545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89197529 eV energy without entropy = -84.90370867 energy(sigma->0) = -84.89588641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9222605E-03 (-0.6109560E-05) number of electron 50.0000026 magnetization augmentation part 1.9675214 magnetization Broyden mixing: rms(total) = 0.24461E-02 rms(broyden)= 0.24459E-02 rms(prec ) = 0.36465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7608 6.1472 2.5981 2.5981 1.8255 1.0518 1.0518 1.0969 1.0969 1.0923 0.8703 0.8505 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.78138989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57116721 PAW double counting = 5512.45868969 -5450.79385837 entropy T*S EENTRO = 0.01173312 eigenvalues EBANDS = -553.71519028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89289755 eV energy without entropy = -84.90463067 energy(sigma->0) = -84.89680859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.8541443E-03 (-0.2403264E-04) number of electron 50.0000027 magnetization augmentation part 1.9672575 magnetization Broyden mixing: rms(total) = 0.15012E-02 rms(broyden)= 0.14983E-02 rms(prec ) = 0.21800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7759 6.8016 3.0123 2.4746 2.0037 1.2895 1.0378 1.0378 1.0366 1.0366 0.8669 0.8669 0.8113 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.82416862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.57050614 PAW double counting = 5514.81703006 -5453.15240081 entropy T*S EENTRO = 0.01173306 eigenvalues EBANDS = -553.67240248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89375169 eV energy without entropy = -84.90548475 energy(sigma->0) = -84.89766271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2377700E-03 (-0.2241209E-05) number of electron 50.0000027 magnetization augmentation part 1.9672484 magnetization Broyden mixing: rms(total) = 0.11563E-02 rms(broyden)= 0.11562E-02 rms(prec ) = 0.15904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7883 6.9768 3.1285 2.2752 2.2752 1.5413 1.1112 1.1112 1.0261 1.0261 0.8539 0.8539 0.9868 0.9868 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.81207234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56925783 PAW double counting = 5514.81482704 -5453.15027312 entropy T*S EENTRO = 0.01173310 eigenvalues EBANDS = -553.68341294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89398946 eV energy without entropy = -84.90572257 energy(sigma->0) = -84.89790050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2111297E-03 (-0.6302944E-05) number of electron 50.0000026 magnetization augmentation part 1.9671460 magnetization Broyden mixing: rms(total) = 0.70440E-03 rms(broyden)= 0.70317E-03 rms(prec ) = 0.94647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8495 7.2252 3.9769 2.4067 2.4067 1.8227 1.0854 1.0854 0.9934 0.9934 1.1683 0.9730 0.9730 0.8616 0.8616 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.80364626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56889697 PAW double counting = 5514.63159532 -5452.96728250 entropy T*S EENTRO = 0.01173318 eigenvalues EBANDS = -553.69144828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89420059 eV energy without entropy = -84.90593378 energy(sigma->0) = -84.89811165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5791568E-04 (-0.8186616E-06) number of electron 50.0000026 magnetization augmentation part 1.9671885 magnetization Broyden mixing: rms(total) = 0.38152E-03 rms(broyden)= 0.38145E-03 rms(prec ) = 0.50743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8471 7.5472 4.1889 2.4773 2.4773 1.8523 1.0891 1.0891 1.2948 1.0085 1.0085 1.0550 1.0550 0.8507 0.8507 0.8544 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.78881373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56819303 PAW double counting = 5514.59607807 -5452.93155694 entropy T*S EENTRO = 0.01173315 eigenvalues EBANDS = -553.70584304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89425851 eV energy without entropy = -84.90599166 energy(sigma->0) = -84.89816956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2186158E-04 (-0.7817951E-06) number of electron 50.0000027 magnetization augmentation part 1.9672872 magnetization Broyden mixing: rms(total) = 0.21239E-03 rms(broyden)= 0.21196E-03 rms(prec ) = 0.28940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8298 7.6186 4.3673 2.7044 2.3567 1.6643 1.6643 1.0438 1.0438 1.0227 1.0227 1.1048 1.1048 0.8590 0.8590 0.8946 0.8946 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.78575809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56811229 PAW double counting = 5514.41445432 -5452.74984132 entropy T*S EENTRO = 0.01173313 eigenvalues EBANDS = -553.70893166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89428037 eV energy without entropy = -84.90601350 energy(sigma->0) = -84.89819142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1231982E-04 (-0.2289058E-06) number of electron 50.0000027 magnetization augmentation part 1.9672501 magnetization Broyden mixing: rms(total) = 0.13915E-03 rms(broyden)= 0.13906E-03 rms(prec ) = 0.19005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8743 7.8028 4.8942 2.8822 2.4216 1.9537 1.9537 1.0822 1.0822 1.0272 1.0272 1.1072 1.1072 1.0060 1.0060 0.8511 0.8511 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.79532372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56863286 PAW double counting = 5514.36436426 -5452.69995179 entropy T*S EENTRO = 0.01173313 eigenvalues EBANDS = -553.69969840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89429269 eV energy without entropy = -84.90602582 energy(sigma->0) = -84.89820373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5617291E-05 (-0.1385405E-06) number of electron 50.0000027 magnetization augmentation part 1.9672501 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 907.72079977 -Hartree energ DENC = -2879.79542383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.56869754 PAW double counting = 5514.30941075 -5452.64504758 entropy T*S EENTRO = 0.01173314 eigenvalues EBANDS = -553.69961928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.89429831 eV energy without entropy = -84.90603145 energy(sigma->0) = -84.89820935 -------------------------------------------------------------------------------------------------------- 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 -79.8015 2 -80.4652 3 -79.7236 4 -78.6348 5 -92.9131 6 -93.4518 7 -92.9600 8 -94.0228 9 -39.5127 10 -39.5460 11 -40.0066 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------------------------------------------------------------------------------------- Total -3.9068170 -7.5212817 -4.6746039 2.6901846 4.1965992 3.1249189 in kB -6.2594137 -12.0504271 -7.4895445 4.3101528 6.7236962 5.0066743 external PRESSURE = -8.5997951 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.575E-05 -.569E-05 -.312E+02 -.310E+02 -.225E+02 0.333E+02 0.328E+02 0.263E+02 -.160E+01 -.166E+01 -.270E+01 -.262E-04 0.111E-05 0.220E-04 0.104E+02 -.459E+02 0.103E+01 -.101E+02 0.439E+02 -.214E+01 0.840E-01 -.623E+00 -.156E+00 0.228E-04 -.107E-05 0.516E-04 ----------------------------------------------------------------------------------------------- 0.290E+02 -.820E+01 -.216E+02 -.497E-13 -.149E-12 0.422E-13 -.290E+02 0.819E+01 0.216E+02 -.187E-03 0.625E-04 -.338E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70304 2.30429 4.83608 -0.389766 -0.302220 0.026024 5.63212 4.63202 3.81037 -0.437051 -0.777959 0.283470 3.31171 3.61050 6.64578 -0.337174 3.124407 1.824385 3.21552 6.24430 5.81856 0.498005 0.684564 -0.189648 3.31389 2.34325 5.73096 0.050288 -1.882116 -1.232692 6.03372 3.10065 4.39543 0.024654 0.466964 -0.217274 2.75252 5.15248 7.07155 1.300252 0.334769 -2.643890 5.17801 6.14765 4.10994 -0.835260 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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 1.236 2.985 0.005 4.225 2 1.240 2.957 0.005 4.202 3 1.236 2.994 0.005 4.235 4 1.272 2.767 0.004 4.043 5 0.678 0.999 0.346 2.023 6 0.675 0.958 0.301 1.935 7 0.682 0.935 0.259 1.876 8 0.695 0.875 0.206 1.777 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.157 0.001 0.000 0.158 14 0.157 0.001 0.000 0.158 15 0.109 0.000 0.000 0.109 16 0.149 0.001 0.000 0.150 17 0.156 0.001 0.000 0.157 18 0.080 0.001 0.000 0.081 -------------------------------------------------- tot 9.14 15.48 1.13 25.74 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 164.768 User time (sec): 163.857 System time (sec): 0.912 Elapsed time (sec): 164.920 Maximum memory used (kb): 891184. Average memory used (kb): N/A Minor page faults: 173055 Major page faults: 0 Voluntary context switches: 3533