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 21:06:49 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 0.468 0.244 0.471- 5 1.64 6 1.65 2 0.560 0.476 0.366- 6 1.65 8 1.65 3 0.332 0.379 0.658- 5 1.64 7 1.64 4 0.274 0.647 0.629- 18 0.93 7 1.68 5 0.327 0.251 0.557- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.602 0.330 0.432- 11 1.49 12 1.50 1 1.65 2 1.65 7 0.267 0.512 0.729- 13 1.49 14 1.49 3 1.64 4 1.68 8 0.526 0.637 0.371- 16 1.48 15 1.50 17 1.50 2 1.65 9 0.317 0.126 0.638- 5 1.49 10 0.214 0.264 0.461- 5 1.49 11 0.675 0.249 0.330- 6 1.49 12 0.685 0.350 0.555- 6 1.50 13 0.121 0.488 0.748- 7 1.49 14 0.342 0.531 0.856- 7 1.49 15 0.388 0.684 0.336- 8 1.50 16 0.613 0.704 0.272- 8 1.48 17 0.559 0.689 0.507- 8 1.50 18 0.340 0.711 0.616- 4 0.93 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) 0.467589040 0.243522170 0.471450940 0.560301460 0.475524540 0.365796700 0.331836540 0.378745980 0.658314640 0.273613730 0.647235550 0.628748870 0.327498290 0.250612480 0.556620960 0.602223660 0.329912100 0.431597870 0.266865350 0.512199440 0.728792010 0.525936380 0.637151130 0.370815960 0.316689480 0.126465430 0.638108700 0.213655820 0.264270390 0.461255360 0.675249860 0.248849810 0.329941250 0.684991430 0.350212350 0.554522780 0.121339640 0.488191000 0.747887510 0.341816340 0.531418580 0.856142810 0.387952130 0.683953330 0.336202130 0.613139020 0.704419120 0.271692190 0.559210000 0.689260390 0.507338250 0.340177960 0.710574180 0.615829050 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) 0.46758904 0.24352217 0.47145094 0.56030146 0.47552454 0.36579670 0.33183654 0.37874598 0.65831464 0.27361373 0.64723555 0.62874887 0.32749829 0.25061248 0.55662096 0.60222366 0.32991210 0.43159787 0.26686535 0.51219944 0.72879201 0.52593638 0.63715113 0.37081596 0.31668948 0.12646543 0.63810870 0.21365582 0.26427039 0.46125536 0.67524986 0.24884981 0.32994125 0.68499143 0.35021235 0.55452278 0.12133964 0.48819100 0.74788751 0.34181634 0.53141858 0.85614281 0.38795213 0.68395333 0.33620213 0.61313902 0.70441912 0.27169219 0.55921000 0.68926039 0.50733825 0.34017796 0.71057418 0.61582905 position of ions in cartesian coordinates (Angst): 4.67589040 2.43522170 4.71450940 5.60301460 4.75524540 3.65796700 3.31836540 3.78745980 6.58314640 2.73613730 6.47235550 6.28748870 3.27498290 2.50612480 5.56620960 6.02223660 3.29912100 4.31597870 2.66865350 5.12199440 7.28792010 5.25936380 6.37151130 3.70815960 3.16689480 1.26465430 6.38108700 2.13655820 2.64270390 4.61255360 6.75249860 2.48849810 3.29941250 6.84991430 3.50212350 5.54522780 1.21339640 4.88191000 7.47887510 3.41816340 5.31418580 8.56142810 3.87952130 6.83953330 3.36202130 6.13139020 7.04419120 2.71692190 5.59210000 6.89260390 5.07338250 3.40177960 7.10574180 6.15829050 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4061 (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) : 0.3655860E+03 (-0.1429787E+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 = 853.32191909 -Hartree energ DENC = -2648.10060290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79892844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00276846 eigenvalues EBANDS = -272.16184286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.58598821 eV energy without entropy = 365.58321975 energy(sigma->0) = 365.58506539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3630264E+03 (-0.3511440E+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 = 853.32191909 -Hartree energ DENC = -2648.10060290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79892844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00267171 eigenvalues EBANDS = -635.18814652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.55958780 eV energy without entropy = 2.55691609 energy(sigma->0) = 2.55869723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9825749E+02 (-0.9793455E+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 = 853.32191909 -Hartree energ DENC = -2648.10060290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79892844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02031256 eigenvalues EBANDS = -733.46327944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69790426 eV energy without entropy = -95.71821682 energy(sigma->0) = -95.70467511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4416452E+01 (-0.4405283E+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 = 853.32191909 -Hartree energ DENC = -2648.10060290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79892844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03032187 eigenvalues EBANDS = -737.88974122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11435673 eV energy without entropy = -100.14467860 energy(sigma->0) = -100.12446402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8657914E-01 (-0.8653309E-01) number of electron 50.0000015 magnetization augmentation part 2.6931405 magnetization Broyden mixing: rms(total) = 0.22158E+01 rms(broyden)= 0.22148E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2648.10060290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79892844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02983973 eigenvalues EBANDS = -737.97583821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20093587 eV energy without entropy = -100.23077560 energy(sigma->0) = -100.21088244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8724737E+01 (-0.3153260E+01) number of electron 50.0000013 magnetization augmentation part 2.1266793 magnetization Broyden mixing: rms(total) = 0.11629E+01 rms(broyden)= 0.11626E+01 rms(prec ) = 0.12955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 1.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2751.49513338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60245176 PAW double counting = 3082.77847782 -3021.20920563 entropy T*S EENTRO = 0.01952110 eigenvalues EBANDS = -631.12938107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47619913 eV energy without entropy = -91.49572022 energy(sigma->0) = -91.48270616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7954871E+00 (-0.1837346E+00) number of electron 50.0000013 magnetization augmentation part 2.0378873 magnetization Broyden mixing: rms(total) = 0.48291E+00 rms(broyden)= 0.48284E+00 rms(prec ) = 0.58957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 1.1490 1.3504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2777.15147602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66572561 PAW double counting = 4668.89203052 -4607.44012242 entropy T*S EENTRO = 0.01810339 eigenvalues EBANDS = -606.62204340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.68071203 eV energy without entropy = -90.69881543 energy(sigma->0) = -90.68674650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3778776E+00 (-0.5478853E-01) number of electron 50.0000014 magnetization augmentation part 2.0602828 magnetization Broyden mixing: rms(total) = 0.17135E+00 rms(broyden)= 0.17133E+00 rms(prec ) = 0.23217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 2.1948 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2791.79320307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88609184 PAW double counting = 5348.14045818 -5286.69335710 entropy T*S EENTRO = 0.01746013 eigenvalues EBANDS = -592.81735472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30283446 eV energy without entropy = -90.32029460 energy(sigma->0) = -90.30865451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8781896E-01 (-0.1396648E-01) number of electron 50.0000013 magnetization augmentation part 2.0635011 magnetization Broyden mixing: rms(total) = 0.42882E-01 rms(broyden)= 0.42859E-01 rms(prec ) = 0.84521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 2.3944 1.1021 1.1021 1.5087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2807.96643809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93603669 PAW double counting = 5645.73817802 -5584.34990097 entropy T*S EENTRO = 0.01730013 eigenvalues EBANDS = -577.54726157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21501551 eV energy without entropy = -90.23231564 energy(sigma->0) = -90.22078222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5451218E-02 (-0.4557381E-02) number of electron 50.0000013 magnetization augmentation part 2.0531702 magnetization Broyden mixing: rms(total) = 0.31509E-01 rms(broyden)= 0.31495E-01 rms(prec ) = 0.53182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5533 2.2917 2.2917 0.9300 1.1265 1.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2816.82657067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31416554 PAW double counting = 5679.20062929 -5617.82809587 entropy T*S EENTRO = 0.01720140 eigenvalues EBANDS = -569.04396426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20956429 eV energy without entropy = -90.22676569 energy(sigma->0) = -90.21529809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4271789E-02 (-0.7031408E-03) number of electron 50.0000014 magnetization augmentation part 2.0560558 magnetization Broyden mixing: rms(total) = 0.12311E-01 rms(broyden)= 0.12309E-01 rms(prec ) = 0.30571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 2.6448 1.9878 1.0117 1.2105 1.2255 1.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2817.59391078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24832938 PAW double counting = 5622.92291248 -5561.51615164 entropy T*S EENTRO = 0.01702853 eigenvalues EBANDS = -568.24911432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21383608 eV energy without entropy = -90.23086460 energy(sigma->0) = -90.21951225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3543832E-02 (-0.6549344E-03) number of electron 50.0000013 magnetization augmentation part 2.0600370 magnetization Broyden mixing: rms(total) = 0.13513E-01 rms(broyden)= 0.13504E-01 rms(prec ) = 0.23232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 2.6263 2.6263 0.9585 1.1364 1.1364 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2819.99505796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32148226 PAW double counting = 5623.48544513 -5562.06695025 entropy T*S EENTRO = 0.01690109 eigenvalues EBANDS = -565.93627045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21737991 eV energy without entropy = -90.23428100 energy(sigma->0) = -90.22301360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2350509E-02 (-0.1988540E-03) number of electron 50.0000013 magnetization augmentation part 2.0577247 magnetization Broyden mixing: rms(total) = 0.71992E-02 rms(broyden)= 0.71969E-02 rms(prec ) = 0.14466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 3.3863 2.3951 2.2501 0.9495 1.0978 1.0978 1.0619 1.0619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2820.95047508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32074661 PAW double counting = 5610.84234795 -5549.42382507 entropy T*S EENTRO = 0.01698637 eigenvalues EBANDS = -564.98258148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21973042 eV energy without entropy = -90.23671679 energy(sigma->0) = -90.22539254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3090523E-02 (-0.1281389E-03) number of electron 50.0000013 magnetization augmentation part 2.0567048 magnetization Broyden mixing: rms(total) = 0.60827E-02 rms(broyden)= 0.60803E-02 rms(prec ) = 0.93793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6940 4.2588 2.4287 2.4287 1.1463 1.1463 1.0610 0.8829 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.42271678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35779431 PAW double counting = 5619.95721815 -5558.53811957 entropy T*S EENTRO = 0.01695172 eigenvalues EBANDS = -563.55101906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22282094 eV energy without entropy = -90.23977266 energy(sigma->0) = -90.22847151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1851682E-02 (-0.2587405E-04) number of electron 50.0000013 magnetization augmentation part 2.0561079 magnetization Broyden mixing: rms(total) = 0.45642E-02 rms(broyden)= 0.45636E-02 rms(prec ) = 0.67348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7894 5.1698 2.6734 2.3031 1.5131 1.0708 1.0708 1.0959 1.0959 0.9505 0.9505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.85399036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36662649 PAW double counting = 5622.00092533 -5560.58374999 entropy T*S EENTRO = 0.01690065 eigenvalues EBANDS = -563.12845503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22467262 eV energy without entropy = -90.24157328 energy(sigma->0) = -90.23030617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1466897E-02 (-0.9037744E-04) number of electron 50.0000013 magnetization augmentation part 2.0582519 magnetization Broyden mixing: rms(total) = 0.39946E-02 rms(broyden)= 0.39899E-02 rms(prec ) = 0.54287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 5.8002 2.8804 2.4824 1.8180 1.0207 1.0207 1.1533 1.1533 1.0919 0.9198 0.8468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.74977413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34894482 PAW double counting = 5615.73193868 -5554.31018720 entropy T*S EENTRO = 0.01684901 eigenvalues EBANDS = -563.22098099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22613952 eV energy without entropy = -90.24298853 energy(sigma->0) = -90.23175586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.6208988E-03 (-0.1263384E-04) number of electron 50.0000013 magnetization augmentation part 2.0580094 magnetization Broyden mixing: rms(total) = 0.26369E-02 rms(broyden)= 0.26367E-02 rms(prec ) = 0.33494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 6.3018 2.9505 2.3454 2.3454 1.0612 1.0612 1.1561 1.1561 1.1602 0.9737 0.9737 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.84629029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35095397 PAW double counting = 5618.21857864 -5556.79797937 entropy T*S EENTRO = 0.01686983 eigenvalues EBANDS = -563.12596349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22676042 eV energy without entropy = -90.24363025 energy(sigma->0) = -90.23238369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3339494E-03 (-0.1148355E-04) number of electron 50.0000013 magnetization augmentation part 2.0576847 magnetization Broyden mixing: rms(total) = 0.81302E-03 rms(broyden)= 0.81080E-03 rms(prec ) = 0.11253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 7.0958 3.6608 2.5369 2.3260 1.5918 1.0597 1.0597 1.1269 1.1269 0.9705 0.9705 0.9044 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.82380795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34914885 PAW double counting = 5619.60107918 -5558.18042992 entropy T*S EENTRO = 0.01687651 eigenvalues EBANDS = -563.14703131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22709437 eV energy without entropy = -90.24397087 energy(sigma->0) = -90.23271987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1149040E-03 (-0.2056094E-05) number of electron 50.0000013 magnetization augmentation part 2.0574263 magnetization Broyden mixing: rms(total) = 0.64648E-03 rms(broyden)= 0.64602E-03 rms(prec ) = 0.84278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9319 7.2981 3.9117 2.6605 2.0953 1.8190 1.0642 1.0642 1.1304 1.1304 1.0967 1.0967 0.9856 0.8847 0.8091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.85750892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35128149 PAW double counting = 5621.16040063 -5559.74037801 entropy T*S EENTRO = 0.01687554 eigenvalues EBANDS = -563.11495028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22720927 eV energy without entropy = -90.24408481 energy(sigma->0) = -90.23283445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5297683E-04 (-0.9617022E-06) number of electron 50.0000013 magnetization augmentation part 2.0572637 magnetization Broyden mixing: rms(total) = 0.75893E-03 rms(broyden)= 0.75879E-03 rms(prec ) = 0.96286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 7.5300 4.1766 2.6010 2.6010 2.0310 1.5755 1.0789 1.0789 1.0789 1.0789 1.0833 1.0833 0.9124 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.87030558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35230550 PAW double counting = 5621.14143577 -5559.72173509 entropy T*S EENTRO = 0.01687338 eigenvalues EBANDS = -563.10290652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22726225 eV energy without entropy = -90.24413563 energy(sigma->0) = -90.23288671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4327407E-04 (-0.8028554E-06) number of electron 50.0000013 magnetization augmentation part 2.0572950 magnetization Broyden mixing: rms(total) = 0.33236E-03 rms(broyden)= 0.33227E-03 rms(prec ) = 0.42289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0014 7.7032 4.6017 2.8167 2.8167 2.0915 1.6646 1.0707 1.0707 1.1359 1.1359 1.1169 1.1169 0.9539 0.9539 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.83751948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35070460 PAW double counting = 5619.89543918 -5558.47534664 entropy T*S EENTRO = 0.01686615 eigenvalues EBANDS = -563.13451961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22730552 eV energy without entropy = -90.24417167 energy(sigma->0) = -90.23292757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6434679E-05 (-0.1109358E-05) number of electron 50.0000013 magnetization augmentation part 2.0572950 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 853.32191909 -Hartree energ DENC = -2822.82433156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34989922 PAW double counting = 5619.64043339 -5558.22001891 entropy T*S EENTRO = 0.01686221 eigenvalues EBANDS = -563.14722658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22731196 eV energy without entropy = -90.24417416 energy(sigma->0) = -90.23293269 -------------------------------------------------------------------------------------------------------- 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 -79.6502 2 -79.7376 3 -79.7039 4 -79.5498 5 -93.1234 6 -93.1823 7 -93.1090 8 -92.8294 9 -39.6691 10 -39.6590 11 -39.6579 12 -39.6432 13 -39.6290 14 -39.6871 15 -39.7907 16 -39.5936 17 -39.7660 18 -44.4902 E-fermi : -5.7793 XC(G=0): -2.6581 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1937 2.00000 2 -23.9798 2.00000 3 -23.6738 2.00000 4 -23.3389 2.00000 5 -14.1374 2.00000 6 -13.5664 2.00000 7 -12.7349 2.00000 8 -11.6798 2.00000 9 -10.5635 2.00000 10 -9.8089 2.00000 11 -9.4360 2.00000 12 -9.2666 2.00000 13 -8.9821 2.00000 14 -8.5430 2.00000 15 -8.4795 2.00000 16 -8.1505 2.00000 17 -7.8521 2.00000 18 -7.5800 2.00000 19 -7.0862 2.00000 20 -6.9168 2.00000 21 -6.6594 2.00000 22 -6.4945 2.00001 23 -6.3202 2.00088 24 -6.1768 2.01664 25 -5.9414 1.98527 26 -0.0795 0.00000 27 0.0680 0.00000 28 0.5339 0.00000 29 0.6621 0.00000 30 0.7079 0.00000 31 1.1712 0.00000 32 1.3429 0.00000 33 1.4990 0.00000 34 1.5959 0.00000 35 1.7736 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1943 2.00000 2 -23.9803 2.00000 3 -23.6742 2.00000 4 -23.3394 2.00000 5 -14.1377 2.00000 6 -13.5667 2.00000 7 -12.7354 2.00000 8 -11.6803 2.00000 9 -10.5631 2.00000 10 -9.8087 2.00000 11 -9.4384 2.00000 12 -9.2672 2.00000 13 -8.9819 2.00000 14 -8.5433 2.00000 15 -8.4791 2.00000 16 -8.1508 2.00000 17 -7.8535 2.00000 18 -7.5806 2.00000 19 -7.0888 2.00000 20 -6.9184 2.00000 21 -6.6602 2.00000 22 -6.4952 2.00001 23 -6.3221 2.00085 24 -6.1726 2.01779 25 -5.9456 1.99536 26 -0.0673 0.00000 27 0.2230 0.00000 28 0.5744 0.00000 29 0.6635 0.00000 30 0.7468 0.00000 31 0.9255 0.00000 32 1.2539 0.00000 33 1.4325 0.00000 34 1.6501 0.00000 35 1.6770 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.292E+02 0.180E+03 0.646E+02 0.309E+02 -.198E+03 -.737E+02 -.156E+01 0.180E+02 0.904E+01 -.116E-03 -.109E-02 0.149E-03 -.693E+02 -.437E+02 0.131E+03 0.690E+02 0.399E+02 -.145E+03 0.106E+00 0.368E+01 0.141E+02 0.291E-03 0.727E-03 0.629E-03 0.155E+02 0.459E+02 -.120E+03 -.206E+01 -.467E+02 0.127E+03 -.134E+02 0.931E+00 -.688E+01 0.996E-04 -.498E-03 0.313E-03 0.102E+03 -.144E+03 0.940E+01 -.134E+03 0.139E+03 -.222E+02 0.305E+02 0.291E+01 0.136E+02 -.964E-03 0.115E-02 -.187E-03 0.119E+03 0.130E+03 0.346E+01 -.122E+03 -.132E+03 -.369E+01 0.261E+01 0.185E+01 0.185E+00 -.128E-03 -.353E-03 0.206E-03 -.161E+03 0.624E+02 0.158E+02 0.164E+03 -.642E+02 -.148E+02 -.360E+01 0.191E+01 -.110E+01 0.724E-03 -.256E-02 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(eV) --------------------------------------------------- free energy TOTEN = -90.2273119571 eV energy without entropy= -90.2441741632 energy(sigma->0) = -90.23293269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.971 0.005 4.213 2 1.231 2.971 0.004 4.206 3 1.234 2.981 0.004 4.220 4 1.236 2.974 0.010 4.220 5 0.671 0.959 0.310 1.940 6 0.669 0.944 0.299 1.911 7 0.669 0.940 0.290 1.898 8 0.683 0.974 0.203 1.860 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.149 0.001 0.000 0.150 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.166 0.007 0.001 0.173 -------------------------------------------------- tot 9.16 15.73 1.12 26.01 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.655 User time (sec): 157.731 System time (sec): 0.924 Elapsed time (sec): 158.755 Maximum memory used (kb): 894592. Average memory used (kb): N/A Minor page faults: 165724 Major page faults: 0 Voluntary context switches: 2592