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 20:32:28 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 0.469 0.234 0.481- 6 1.64 5 1.64 2 0.565 0.464 0.377- 8 1.62 6 1.64 3 0.329 0.372 0.664- 7 1.57 5 1.63 4 0.306 0.622 0.603- 7 1.56 5 0.330 0.239 0.569- 9 1.48 10 1.48 3 1.63 1 1.64 6 0.604 0.317 0.437- 11 1.47 12 1.48 2 1.64 1 1.64 7 0.275 0.512 0.709- 13 1.45 14 1.46 4 1.56 3 1.57 8 0.524 0.620 0.397- 16 1.36 17 1.41 2 1.62 9 0.326 0.120 0.656- 5 1.48 10 0.216 0.243 0.475- 5 1.48 11 0.669 0.240 0.329- 6 1.47 12 0.692 0.334 0.555- 6 1.48 13 0.130 0.503 0.716- 7 1.45 14 0.343 0.546 0.834- 7 1.46 15 0.361 0.767 0.358- 16 0.568 0.693 0.291- 8 1.36 17 0.577 0.680 0.514- 8 1.41 18 0.326 0.767 0.567- 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) 0.469038560 0.233934270 0.480892250 0.565460180 0.464453730 0.377391340 0.328792650 0.371506770 0.664030730 0.305951040 0.621879460 0.603107970 0.330474550 0.239046620 0.568653920 0.603531160 0.316741400 0.436708900 0.275117250 0.511533110 0.708850980 0.523711530 0.620127990 0.396973430 0.326491270 0.119813230 0.655627080 0.215750380 0.243117150 0.475225500 0.668965630 0.240338670 0.328834230 0.691710280 0.333545980 0.554553850 0.130486860 0.503361580 0.716151760 0.342990590 0.545748560 0.833844760 0.360773210 0.767260940 0.358320510 0.567920670 0.692810260 0.291412290 0.576632020 0.680261670 0.513577910 0.326288330 0.767036570 0.566900580 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) 0.46903856 0.23393427 0.48089225 0.56546018 0.46445373 0.37739134 0.32879265 0.37150677 0.66403073 0.30595104 0.62187946 0.60310797 0.33047455 0.23904662 0.56865392 0.60353116 0.31674140 0.43670890 0.27511725 0.51153311 0.70885098 0.52371153 0.62012799 0.39697343 0.32649127 0.11981323 0.65562708 0.21575038 0.24311715 0.47522550 0.66896563 0.24033867 0.32883423 0.69171028 0.33354598 0.55455385 0.13048686 0.50336158 0.71615176 0.34299059 0.54574856 0.83384476 0.36077321 0.76726094 0.35832051 0.56792067 0.69281026 0.29141229 0.57663202 0.68026167 0.51357791 0.32628833 0.76703657 0.56690058 position of ions in cartesian coordinates (Angst): 4.69038560 2.33934270 4.80892250 5.65460180 4.64453730 3.77391340 3.28792650 3.71506770 6.64030730 3.05951040 6.21879460 6.03107970 3.30474550 2.39046620 5.68653920 6.03531160 3.16741400 4.36708900 2.75117250 5.11533110 7.08850980 5.23711530 6.20127990 3.96973430 3.26491270 1.19813230 6.55627080 2.15750380 2.43117150 4.75225500 6.68965630 2.40338670 3.28834230 6.91710280 3.33545980 5.54553850 1.30486860 5.03361580 7.16151760 3.42990590 5.45748560 8.33844760 3.60773210 7.67260940 3.58320510 5.67920670 6.92810260 2.91412290 5.76632020 6.80261670 5.13577910 3.26288330 7.67036570 5.66900580 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4065 (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) : 0.3703598E+03 (-0.1426067E+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 = 924.23923772 -Hartree energ DENC = -2720.02279496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.50929820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00133257 eigenvalues EBANDS = -266.09213414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.35975738 eV energy without entropy = 370.35842481 energy(sigma->0) = 370.35931319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3609811E+03 (-0.3484151E+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 = 924.23923772 -Hartree energ DENC = -2720.02279496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.50929820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00425690 eigenvalues EBANDS = -627.07617787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 9.37863798 eV energy without entropy = 9.37438108 energy(sigma->0) = 9.37721901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1003848E+03 (-0.9972196E+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 = 924.23923772 -Hartree energ DENC = -2720.02279496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.50929820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01243857 eigenvalues EBANDS = -727.46914937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00615186 eV energy without entropy = -91.01859042 energy(sigma->0) = -91.01029805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4479041E+01 (-0.4464070E+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 = 924.23923772 -Hartree energ DENC = -2720.02279496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.50929820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159708 eigenvalues EBANDS = -731.94734888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48519285 eV energy without entropy = -95.49678993 energy(sigma->0) = -95.48905854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8937633E-01 (-0.8934587E-01) number of electron 49.9999937 magnetization augmentation part 2.6747220 magnetization Broyden mixing: rms(total) = 0.23397E+01 rms(broyden)= 0.23388E+01 rms(prec ) = 0.28787E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2720.02279496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.50929820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -732.03672470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57456918 eV energy without entropy = -95.58616575 energy(sigma->0) = -95.57843470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.9444718E+01 (-0.3242233E+01) number of electron 49.9999945 magnetization augmentation part 2.0501378 magnetization Broyden mixing: rms(total) = 0.12253E+01 rms(broyden)= 0.12247E+01 rms(prec ) = 0.13611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 1.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2825.97613680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.27380596 PAW double counting = 3213.21511576 -3151.67926973 entropy T*S EENTRO = 0.01178215 eigenvalues EBANDS = -621.84953776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.12985152 eV energy without entropy = -86.14163366 energy(sigma->0) = -86.13377890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9246436E+00 (-0.2024643E+00) number of electron 49.9999944 magnetization augmentation part 2.0040694 magnetization Broyden mixing: rms(total) = 0.51580E+00 rms(broyden)= 0.51574E+00 rms(prec ) = 0.62360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.0108 1.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2844.33458409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.88481482 PAW double counting = 4844.28639296 -4782.80169144 entropy T*S EENTRO = 0.01160795 eigenvalues EBANDS = -604.12613703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.20520791 eV energy without entropy = -85.21681586 energy(sigma->0) = -85.20907722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4143234E+00 (-0.8269223E-01) number of electron 49.9999943 magnetization augmentation part 2.0132455 magnetization Broyden mixing: rms(total) = 0.16682E+00 rms(broyden)= 0.16678E+00 rms(prec ) = 0.22459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 2.1265 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2862.17972228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28644209 PAW double counting = 5816.59392443 -5755.16571459 entropy T*S EENTRO = 0.01601123 eigenvalues EBANDS = -587.21621430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.79088451 eV energy without entropy = -84.80689574 energy(sigma->0) = -84.79622159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.7130977E-01 (-0.1824138E-01) number of electron 49.9999943 magnetization augmentation part 2.0168007 magnetization Broyden mixing: rms(total) = 0.60739E-01 rms(broyden)= 0.60685E-01 rms(prec ) = 0.10079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 2.2364 1.0651 1.0651 1.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2875.52198689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11139028 PAW double counting = 6121.99532052 -6060.61128720 entropy T*S EENTRO = 0.02418149 eigenvalues EBANDS = -574.59158185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71957474 eV energy without entropy = -84.74375623 energy(sigma->0) = -84.72763524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1043563E-01 (-0.3283358E-02) number of electron 49.9999944 magnetization augmentation part 2.0111698 magnetization Broyden mixing: rms(total) = 0.28979E-01 rms(broyden)= 0.28958E-01 rms(prec ) = 0.59168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 2.3071 1.7499 1.0460 1.0460 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2881.53313653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37832713 PAW double counting = 6171.19570776 -6109.82593280 entropy T*S EENTRO = 0.02363556 eigenvalues EBANDS = -568.82212914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.70913911 eV energy without entropy = -84.73277467 energy(sigma->0) = -84.71701763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1682695E-03 (-0.7219792E-03) number of electron 49.9999944 magnetization augmentation part 2.0077963 magnetization Broyden mixing: rms(total) = 0.22317E-01 rms(broyden)= 0.22310E-01 rms(prec ) = 0.45025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.3167 2.3167 0.9373 0.9373 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2884.03870868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45430230 PAW double counting = 6169.17766039 -6107.80288059 entropy T*S EENTRO = 0.02348779 eigenvalues EBANDS = -566.39755750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.70930738 eV energy without entropy = -84.73279517 energy(sigma->0) = -84.71713664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3186422E-02 (-0.6652248E-03) number of electron 49.9999944 magnetization augmentation part 2.0138428 magnetization Broyden mixing: rms(total) = 0.14736E-01 rms(broyden)= 0.14702E-01 rms(prec ) = 0.32666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.4872 2.2941 1.1022 1.1022 0.9302 0.9302 0.7364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2885.94515732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47663229 PAW double counting = 6133.55375411 -6072.15977902 entropy T*S EENTRO = 0.02392843 eigenvalues EBANDS = -564.53626120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71249380 eV energy without entropy = -84.73642223 energy(sigma->0) = -84.72046994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1809888E-02 (-0.1914958E-03) number of electron 49.9999944 magnetization augmentation part 2.0104421 magnetization Broyden mixing: rms(total) = 0.14883E-01 rms(broyden)= 0.14847E-01 rms(prec ) = 0.26441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 2.5195 2.5195 1.3555 1.0085 1.0085 1.0043 1.0043 0.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2887.34150394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51402715 PAW double counting = 6130.37341842 -6068.97767857 entropy T*S EENTRO = 0.02348521 eigenvalues EBANDS = -563.18044087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71430369 eV energy without entropy = -84.73778890 energy(sigma->0) = -84.72213209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3004597E-02 (-0.1466591E-03) number of electron 49.9999944 magnetization augmentation part 2.0130602 magnetization Broyden mixing: rms(total) = 0.98254E-02 rms(broyden)= 0.98053E-02 rms(prec ) = 0.18763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 3.2598 2.4842 1.9915 1.0598 1.0598 1.0014 0.9620 0.9620 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2888.34448671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52372023 PAW double counting = 6123.81552690 -6062.41482938 entropy T*S EENTRO = 0.02375030 eigenvalues EBANDS = -562.19537854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71730828 eV energy without entropy = -84.74105858 energy(sigma->0) = -84.72522505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2676841E-02 (-0.1302535E-03) number of electron 49.9999944 magnetization augmentation part 2.0106510 magnetization Broyden mixing: rms(total) = 0.49241E-02 rms(broyden)= 0.49066E-02 rms(prec ) = 0.91117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 4.2000 2.5633 2.0455 1.3450 1.0239 1.0239 1.0105 1.0105 0.9761 0.3622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2889.78769407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55816620 PAW double counting = 6132.25609184 -6070.85517050 entropy T*S EENTRO = 0.02352543 eigenvalues EBANDS = -560.78929292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71998512 eV energy without entropy = -84.74351055 energy(sigma->0) = -84.72782693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2118627E-02 (-0.4868854E-04) number of electron 49.9999944 magnetization augmentation part 2.0101731 magnetization Broyden mixing: rms(total) = 0.30293E-02 rms(broyden)= 0.30271E-02 rms(prec ) = 0.52857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 4.8758 2.5717 2.0867 1.5597 1.0363 1.0363 1.0477 1.0477 0.9335 0.8346 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.08301906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55294194 PAW double counting = 6128.57875531 -6067.17762075 entropy T*S EENTRO = 0.02352515 eigenvalues EBANDS = -560.49107526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72210375 eV energy without entropy = -84.74562890 energy(sigma->0) = -84.72994547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9351355E-03 (-0.1584634E-04) number of electron 49.9999944 magnetization augmentation part 2.0112237 magnetization Broyden mixing: rms(total) = 0.19900E-02 rms(broyden)= 0.19875E-02 rms(prec ) = 0.34009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7261 6.0200 2.8444 2.4180 1.6927 1.0400 1.0400 1.2280 1.1280 1.1280 0.9063 0.9063 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.12889242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54770148 PAW double counting = 6127.69163722 -6066.28910644 entropy T*S EENTRO = 0.02355039 eigenvalues EBANDS = -560.44231802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72303889 eV energy without entropy = -84.74658928 energy(sigma->0) = -84.73088902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.8214460E-03 (-0.9949638E-05) number of electron 49.9999944 magnetization augmentation part 2.0109002 magnetization Broyden mixing: rms(total) = 0.10920E-02 rms(broyden)= 0.10900E-02 rms(prec ) = 0.19353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 6.4138 2.8706 2.4031 1.8180 1.0394 1.0394 1.3081 1.1393 1.1393 0.9477 0.9477 0.8223 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.26627917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54985316 PAW double counting = 6130.13633897 -6068.73485804 entropy T*S EENTRO = 0.02352687 eigenvalues EBANDS = -560.30683103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72386033 eV energy without entropy = -84.74738720 energy(sigma->0) = -84.73170262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.2820502E-03 (-0.2420454E-05) number of electron 49.9999944 magnetization augmentation part 2.0109710 magnetization Broyden mixing: rms(total) = 0.86055E-03 rms(broyden)= 0.85842E-03 rms(prec ) = 0.13623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 7.1320 3.5696 2.6135 2.1398 1.5129 1.0379 1.0379 1.2257 1.0809 1.0809 0.9463 0.9463 0.9301 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.24576539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54831973 PAW double counting = 6130.10373318 -6068.70235774 entropy T*S EENTRO = 0.02354646 eigenvalues EBANDS = -560.32600754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72414238 eV energy without entropy = -84.74768884 energy(sigma->0) = -84.73199120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.2161002E-03 (-0.2544653E-05) number of electron 49.9999944 magnetization augmentation part 2.0109488 magnetization Broyden mixing: rms(total) = 0.41845E-03 rms(broyden)= 0.41810E-03 rms(prec ) = 0.60461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7989 7.2241 3.7393 2.4921 2.3452 1.6805 1.0991 1.0991 1.0511 1.0511 1.0250 1.0250 0.9209 0.9209 0.9484 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.22973458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54693607 PAW double counting = 6129.87760333 -6068.47599100 entropy T*S EENTRO = 0.02353952 eigenvalues EBANDS = -560.34110073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72435848 eV energy without entropy = -84.74789800 energy(sigma->0) = -84.73220499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4405231E-04 (-0.4750350E-06) number of electron 49.9999944 magnetization augmentation part 2.0109920 magnetization Broyden mixing: rms(total) = 0.24268E-03 rms(broyden)= 0.24246E-03 rms(prec ) = 0.40135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 7.5800 4.2473 2.5908 2.5908 1.7087 1.4022 1.2787 1.2787 1.0503 1.0503 1.1139 1.1139 0.9020 0.9020 0.8912 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.22012722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54653552 PAW double counting = 6129.52572818 -6068.12403139 entropy T*S EENTRO = 0.02354288 eigenvalues EBANDS = -560.35043943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72440254 eV energy without entropy = -84.74794542 energy(sigma->0) = -84.73225016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.4453649E-04 (-0.7938348E-06) number of electron 49.9999944 magnetization augmentation part 2.0109778 magnetization Broyden mixing: rms(total) = 0.26291E-03 rms(broyden)= 0.26273E-03 rms(prec ) = 0.35596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8470 7.7164 4.5512 2.5836 2.5836 1.8071 1.7372 1.1173 1.1173 1.0288 1.0288 1.0677 1.0677 0.8943 0.8943 0.9210 0.9210 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.22142047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54676843 PAW double counting = 6129.45959231 -6068.05787332 entropy T*S EENTRO = 0.02354099 eigenvalues EBANDS = -560.34944392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72444707 eV energy without entropy = -84.74798806 energy(sigma->0) = -84.73229407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3616061E-05 (-0.1091195E-06) number of electron 49.9999944 magnetization augmentation part 2.0109778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.23923772 -Hartree energ DENC = -2890.22367183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54690009 PAW double counting = 6129.51947181 -6068.11777166 entropy T*S EENTRO = 0.02353907 eigenvalues EBANDS = -560.34730707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.72445069 eV energy without entropy = -84.74798976 energy(sigma->0) = -84.73229704 -------------------------------------------------------------------------------------------------------- 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 -79.8839 2 -80.6149 3 -79.8066 4 -78.8265 5 -93.2068 6 -93.4707 7 -92.1343 8 -93.7460 9 -39.8181 10 -39.7552 11 -40.0083 12 -39.9505 13 -39.0447 14 -38.9470 15 -38.9243 16 -40.6839 17 -40.5795 18 -42.2183 E-fermi : -5.0184 XC(G=0): -2.6723 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7491 2.00000 2 -24.2692 2.00000 3 -23.7419 2.00000 4 -22.1973 2.00000 5 -14.5118 2.00000 6 -13.6414 2.00000 7 -12.4141 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-.328E+02 0.136E+02 0.356E+02 -.413E-03 0.603E-03 0.446E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69039 2.33934 4.80892 0.161710 0.074697 -0.125540 5.65460 4.64454 3.77391 -0.848150 0.479712 -0.148178 3.28793 3.71507 6.64031 1.145150 -2.608154 -0.908388 3.05951 6.21879 6.03108 1.595827 5.877361 -3.878531 3.30475 2.39047 5.68654 -0.032828 -0.016386 -0.020105 6.03531 3.16741 4.36709 -0.128458 -0.752124 0.373434 2.75117 5.11533 7.08851 -1.181662 1.342451 2.538980 5.23712 6.20128 3.96973 -1.926392 0.819998 0.786786 3.26491 1.19813 6.55627 0.016606 -0.174524 0.081365 2.15750 2.43117 4.75226 -0.107704 -0.013404 -0.104303 6.68966 2.40339 3.28834 0.060779 -0.004636 -0.143896 6.91710 3.33546 5.54554 0.083548 0.091002 0.082751 1.30487 5.03362 7.16152 -0.899495 -0.219233 0.383246 3.42991 5.45749 8.33845 0.075111 -0.056523 0.713196 3.60773 7.67261 3.58321 0.869976 -1.527329 1.058663 5.67921 6.92810 2.91412 1.236272 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2.860 0.005 4.118 5 0.673 0.968 0.313 1.954 6 0.675 0.965 0.310 1.950 7 0.689 1.056 0.404 2.150 8 0.700 0.940 0.212 1.852 9 0.154 0.001 0.000 0.154 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 0.153 13 0.159 0.001 0.000 0.159 14 0.157 0.001 0.000 0.158 15 0.110 0.000 0.000 0.110 16 0.168 0.001 0.000 0.169 17 0.158 0.001 0.000 0.159 18 0.076 0.001 0.000 0.077 -------------------------------------------------- tot 9.14 15.76 1.26 26.17 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.963 User time (sec): 161.171 System time (sec): 0.792 Elapsed time (sec): 162.164 Maximum memory used (kb): 891744. Average memory used (kb): N/A Minor page faults: 143190 Major page faults: 0 Voluntary context switches: 2573