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 2024.09.30 08:02:10 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 0.463 0.259 0.479- 6 1.64 5 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.65 3 0.322 0.371 0.681- 5 1.64 7 1.65 4 0.271 0.635 0.624- 18 0.97 7 1.65 5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.120 0.644- 5 1.49 10 0.209 0.259 0.480- 5 1.49 11 0.664 0.251 0.327- 6 1.49 12 0.683 0.371 0.543- 6 1.49 13 0.107 0.494 0.748- 7 1.49 14 0.322 0.545 0.862- 7 1.49 15 0.406 0.681 0.308- 8 1.49 16 0.648 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.358 0.676 0.614- 4 0.97 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) 0.462819510 0.258966130 0.479194300 0.555486430 0.477670070 0.349551100 0.322172260 0.370851840 0.681352720 0.270912880 0.634626160 0.624138770 0.327128720 0.249604090 0.570785270 0.596172210 0.338251380 0.426109490 0.254010350 0.511860380 0.733325570 0.539985370 0.641322750 0.358998180 0.331085040 0.120250540 0.644374750 0.208788000 0.259002030 0.480411980 0.663866900 0.250661720 0.327040390 0.683252290 0.370844940 0.542849500 0.107090890 0.494049570 0.748229830 0.322073760 0.545192030 0.861641210 0.405972480 0.680625080 0.307649670 0.648000150 0.706541560 0.279464730 0.552863040 0.686302030 0.501775690 0.358405630 0.675895460 0.614164700 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) 0.46281951 0.25896613 0.47919430 0.55548643 0.47767007 0.34955110 0.32217226 0.37085184 0.68135272 0.27091288 0.63462616 0.62413877 0.32712872 0.24960409 0.57078527 0.59617221 0.33825138 0.42610949 0.25401035 0.51186038 0.73332557 0.53998537 0.64132275 0.35899818 0.33108504 0.12025054 0.64437475 0.20878800 0.25900203 0.48041198 0.66386690 0.25066172 0.32704039 0.68325229 0.37084494 0.54284950 0.10709089 0.49404957 0.74822983 0.32207376 0.54519203 0.86164121 0.40597248 0.68062508 0.30764967 0.64800015 0.70654156 0.27946473 0.55286304 0.68630203 0.50177569 0.35840563 0.67589546 0.61416470 position of ions in cartesian coordinates (Angst): 4.62819510 2.58966130 4.79194300 5.55486430 4.77670070 3.49551100 3.22172260 3.70851840 6.81352720 2.70912880 6.34626160 6.24138770 3.27128720 2.49604090 5.70785270 5.96172210 3.38251380 4.26109490 2.54010350 5.11860380 7.33325570 5.39985370 6.41322750 3.58998180 3.31085040 1.20250540 6.44374750 2.08788000 2.59002030 4.80411980 6.63866900 2.50661720 3.27040390 6.83252290 3.70844940 5.42849500 1.07090890 4.94049570 7.48229830 3.22073760 5.45192030 8.61641210 4.05972480 6.80625080 3.07649670 6.48000150 7.06541560 2.79464730 5.52863040 6.86302030 5.01775690 3.58405630 6.75895460 6.14164700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4058 (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) : 0.3653245E+03 (-0.1429697E+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 = 833.48343145 -Hartree energ DENC = -2628.45349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82320971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00159801 eigenvalues EBANDS = -272.25508165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.32447772 eV energy without entropy = 365.32287971 energy(sigma->0) = 365.32394505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3620791E+03 (-0.3489200E+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 = 833.48343145 -Hartree energ DENC = -2628.45349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82320971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00273289 eigenvalues EBANDS = -634.33535479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24533945 eV energy without entropy = 3.24260657 energy(sigma->0) = 3.24442849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9871145E+02 (-0.9836649E+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 = 833.48343145 -Hartree energ DENC = -2628.45349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82320971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02087854 eigenvalues EBANDS = -733.06494621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46610631 eV energy without entropy = -95.48698485 energy(sigma->0) = -95.47306582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4750344E+01 (-0.4738024E+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 = 833.48343145 -Hartree energ DENC = -2628.45349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82320971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03057182 eigenvalues EBANDS = -737.82498356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21645039 eV energy without entropy = -100.24702220 energy(sigma->0) = -100.22664099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9399577E-01 (-0.9394926E-01) number of electron 50.0000075 magnetization augmentation part 2.6714352 magnetization Broyden mixing: rms(total) = 0.22180E+01 rms(broyden)= 0.22170E+01 rms(prec ) = 0.27284E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2628.45349779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82320971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03015288 eigenvalues EBANDS = -737.91856040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31044615 eV energy without entropy = -100.34059904 energy(sigma->0) = -100.32049711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8617850E+01 (-0.3103164E+01) number of electron 50.0000063 magnetization augmentation part 2.1075914 magnetization Broyden mixing: rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2731.43293395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58950681 PAW double counting = 3100.06248679 -3038.47323284 entropy T*S EENTRO = 0.02148338 eigenvalues EBANDS = -631.57848916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69259633 eV energy without entropy = -91.71407971 energy(sigma->0) = -91.69975746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8003583E+00 (-0.1829849E+00) number of electron 50.0000062 magnetization augmentation part 2.0210396 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00 rms(prec ) = 0.58930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1421 1.3790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2757.37532551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66561810 PAW double counting = 4714.88067110 -4653.39726982 entropy T*S EENTRO = 0.01960826 eigenvalues EBANDS = -606.80412283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89223805 eV energy without entropy = -90.91184631 energy(sigma->0) = -90.89877413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3764448E+00 (-0.5517522E-01) number of electron 50.0000062 magnetization augmentation part 2.0443197 magnetization Broyden mixing: rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00 rms(prec ) = 0.22771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2055 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2772.18467263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89897930 PAW double counting = 5423.81960142 -5362.33635718 entropy T*S EENTRO = 0.01847941 eigenvalues EBANDS = -592.85040621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51579325 eV energy without entropy = -90.53427266 energy(sigma->0) = -90.52195305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8380889E-01 (-0.1343011E-01) number of electron 50.0000062 magnetization augmentation part 2.0473936 magnetization Broyden mixing: rms(total) = 0.42347E-01 rms(broyden)= 0.42324E-01 rms(prec ) = 0.83601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.3914 1.1059 1.1059 1.5302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2788.11135689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93308604 PAW double counting = 5733.29304207 -5671.86554756 entropy T*S EENTRO = 0.01786434 eigenvalues EBANDS = -577.81765501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43198437 eV energy without entropy = -90.44984871 energy(sigma->0) = -90.43793915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4697826E-02 (-0.4645444E-02) number of electron 50.0000061 magnetization augmentation part 2.0363626 magnetization Broyden mixing: rms(total) = 0.31848E-01 rms(broyden)= 0.31834E-01 rms(prec ) = 0.53384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.2917 2.2917 0.9148 1.1198 1.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2796.87503912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30664097 PAW double counting = 5770.09244369 -5708.67912166 entropy T*S EENTRO = 0.01751383 eigenvalues EBANDS = -569.40830690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42728654 eV energy without entropy = -90.44480037 energy(sigma->0) = -90.43312448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3901298E-02 (-0.6860425E-03) number of electron 50.0000061 magnetization augmentation part 2.0390478 magnetization Broyden mixing: rms(total) = 0.13042E-01 rms(broyden)= 0.13040E-01 rms(prec ) = 0.31285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.6747 1.9429 1.0215 1.1985 1.2350 1.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2797.60432121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24492174 PAW double counting = 5715.43254143 -5653.98547835 entropy T*S EENTRO = 0.01720234 eigenvalues EBANDS = -568.65463642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43118784 eV energy without entropy = -90.44839018 energy(sigma->0) = -90.43692195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3619528E-02 (-0.7182626E-03) number of electron 50.0000061 magnetization augmentation part 2.0437120 magnetization Broyden mixing: rms(total) = 0.13534E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.23315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.6042 2.6042 0.9538 1.1206 1.1206 1.0848 1.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2799.96504882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31477213 PAW double counting = 5714.37499320 -5652.91511863 entropy T*S EENTRO = 0.01681730 eigenvalues EBANDS = -566.37980519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43480736 eV energy without entropy = -90.45162466 energy(sigma->0) = -90.44041313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2430128E-02 (-0.1761272E-03) number of electron 50.0000061 magnetization augmentation part 2.0417511 magnetization Broyden mixing: rms(total) = 0.74506E-02 rms(broyden)= 0.74489E-02 rms(prec ) = 0.14476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 3.2677 2.5777 1.9704 0.9269 1.0857 1.0857 1.0907 1.0907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2800.87962035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30874920 PAW double counting = 5698.54660439 -5637.08616905 entropy T*S EENTRO = 0.01682584 eigenvalues EBANDS = -565.46221017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43723749 eV energy without entropy = -90.45406333 energy(sigma->0) = -90.44284611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3064019E-02 (-0.1364325E-03) number of electron 50.0000061 magnetization augmentation part 2.0404353 magnetization Broyden mixing: rms(total) = 0.63647E-02 rms(broyden)= 0.63616E-02 rms(prec ) = 0.96525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7087 4.3843 2.4369 2.3934 1.1405 1.1405 1.0624 0.8946 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.26440252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34146387 PAW double counting = 5707.08093267 -5645.62085915 entropy T*S EENTRO = 0.01669440 eigenvalues EBANDS = -564.11271343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44030151 eV energy without entropy = -90.45699592 energy(sigma->0) = -90.44586631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1832245E-02 (-0.3448973E-04) number of electron 50.0000061 magnetization augmentation part 2.0394084 magnetization Broyden mixing: rms(total) = 0.51609E-02 rms(broyden)= 0.51599E-02 rms(prec ) = 0.73949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7550 5.0447 2.5975 2.4229 1.0674 1.0674 1.3613 1.0726 1.0726 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.80235194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35723248 PAW double counting = 5712.02891203 -5650.57171474 entropy T*S EENTRO = 0.01659302 eigenvalues EBANDS = -563.58938725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44213376 eV energy without entropy = -90.45872677 energy(sigma->0) = -90.44766476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1429989E-02 (-0.9514425E-04) number of electron 50.0000061 magnetization augmentation part 2.0415802 magnetization Broyden mixing: rms(total) = 0.35800E-02 rms(broyden)= 0.35748E-02 rms(prec ) = 0.49917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8695 6.0744 2.9764 2.5576 1.8447 1.0151 1.0151 1.1227 1.1227 0.9998 0.9670 0.8693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.71113599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34136229 PAW double counting = 5705.99258849 -5644.53071463 entropy T*S EENTRO = 0.01654650 eigenvalues EBANDS = -563.67079305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44356375 eV energy without entropy = -90.46011024 energy(sigma->0) = -90.44907924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7517580E-03 (-0.1267843E-04) number of electron 50.0000061 magnetization augmentation part 2.0416102 magnetization Broyden mixing: rms(total) = 0.31174E-02 rms(broyden)= 0.31172E-02 rms(prec ) = 0.39083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 6.5142 3.0971 2.4415 2.2388 1.0356 1.0356 1.1431 1.1431 0.9916 0.9916 1.0230 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.75100538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33936490 PAW double counting = 5707.02584832 -5645.56421093 entropy T*S EENTRO = 0.01656931 eigenvalues EBANDS = -563.62946437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44431550 eV energy without entropy = -90.46088481 energy(sigma->0) = -90.44983861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3008358E-03 (-0.1151824E-04) number of electron 50.0000061 magnetization augmentation part 2.0413398 magnetization Broyden mixing: rms(total) = 0.11550E-02 rms(broyden)= 0.11534E-02 rms(prec ) = 0.15145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9415 6.9784 3.5713 2.4531 2.4531 1.6762 1.0561 1.0561 1.1363 1.1363 0.9834 0.9834 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.71661351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33661518 PAW double counting = 5708.05269302 -5646.59066922 entropy T*S EENTRO = 0.01657063 eigenvalues EBANDS = -563.66179508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44461634 eV energy without entropy = -90.46118697 energy(sigma->0) = -90.45013988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1483299E-03 (-0.4464676E-05) number of electron 50.0000061 magnetization augmentation part 2.0408015 magnetization Broyden mixing: rms(total) = 0.83137E-03 rms(broyden)= 0.83047E-03 rms(prec ) = 0.10238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9296 7.1941 3.9842 2.6581 2.2020 1.8517 1.0405 1.0405 1.1226 1.1226 1.0842 1.0842 0.9762 0.8452 0.8080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.75852464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33979265 PAW double counting = 5710.53092712 -5649.06977266 entropy T*S EENTRO = 0.01656348 eigenvalues EBANDS = -563.62233326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44476467 eV energy without entropy = -90.46132815 energy(sigma->0) = -90.45028583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3328917E-04 (-0.3469871E-06) number of electron 50.0000061 magnetization augmentation part 2.0407559 magnetization Broyden mixing: rms(total) = 0.91716E-03 rms(broyden)= 0.91707E-03 rms(prec ) = 0.11288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9830 7.6513 4.1908 2.4366 2.4019 2.4019 1.4913 1.0666 1.0666 1.1247 1.1247 1.0817 1.0817 0.9251 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.76403951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34025913 PAW double counting = 5710.38264364 -5648.92168322 entropy T*S EENTRO = 0.01657342 eigenvalues EBANDS = -563.61713406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44479796 eV energy without entropy = -90.46137138 energy(sigma->0) = -90.45032243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3817957E-04 (-0.8245783E-06) number of electron 50.0000061 magnetization augmentation part 2.0407868 magnetization Broyden mixing: rms(total) = 0.49223E-03 rms(broyden)= 0.49211E-03 rms(prec ) = 0.62770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9378 7.6680 4.3777 2.8143 2.8143 2.1218 1.5310 1.0581 1.0581 1.0514 1.0514 1.0928 1.0928 0.9232 0.8162 0.8162 0.7178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.74639169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33959200 PAW double counting = 5708.96380678 -5647.50281410 entropy T*S EENTRO = 0.01657301 eigenvalues EBANDS = -563.63418477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44483614 eV energy without entropy = -90.46140914 energy(sigma->0) = -90.45036047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5899830E-05 (-0.7453861E-06) number of electron 50.0000061 magnetization augmentation part 2.0407868 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.48343145 -Hartree energ DENC = -2802.73591948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33897590 PAW double counting = 5708.71886458 -5647.25766793 entropy T*S EENTRO = 0.01656583 eigenvalues EBANDS = -563.64424358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44484204 eV energy without entropy = -90.46140786 energy(sigma->0) = -90.45036398 -------------------------------------------------------------------------------------------------------- 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 -79.6903 2 -79.7264 3 -79.6365 4 -79.6230 5 -93.1075 6 -93.1299 7 -92.9719 8 -92.8966 9 -39.6339 10 -39.6202 11 -39.6642 12 -39.6414 13 -39.6176 14 -39.5856 15 -39.8128 16 -39.8174 17 -39.9435 18 -43.8925 E-fermi : -5.8110 XC(G=0): -2.6605 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1932 2.00000 2 -24.0135 2.00000 3 -23.6714 2.00000 4 -23.3353 2.00000 5 -14.1119 2.00000 6 -13.3819 2.00000 7 -12.6474 2.00000 8 -11.6034 2.00000 9 -10.5976 2.00000 10 -9.7120 2.00000 11 -9.4568 2.00000 12 -9.2519 2.00000 13 -9.0440 2.00000 14 -8.6079 2.00000 15 -8.4529 2.00000 16 -8.2168 2.00000 17 -7.9200 2.00000 18 -7.7424 2.00000 19 -7.1514 2.00000 20 -6.8668 2.00000 21 -6.7366 2.00000 22 -6.5627 2.00000 23 -6.3453 2.00104 24 -6.2145 2.01510 25 -5.9724 1.98385 26 -0.0255 0.00000 27 0.0314 0.00000 28 0.5386 0.00000 29 0.6664 0.00000 30 0.7128 0.00000 31 1.0816 0.00000 32 1.3730 0.00000 33 1.4964 0.00000 34 1.6305 0.00000 35 1.6412 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1938 2.00000 2 -24.0141 2.00000 3 -23.6719 2.00000 4 -23.3358 2.00000 5 -14.1121 2.00000 6 -13.3822 2.00000 7 -12.6480 2.00000 8 -11.6037 2.00000 9 -10.5972 2.00000 10 -9.7118 2.00000 11 -9.4594 2.00000 12 -9.2522 2.00000 13 -9.0437 2.00000 14 -8.6083 2.00000 15 -8.4530 2.00000 16 -8.2164 2.00000 17 -7.9210 2.00000 18 -7.7433 2.00000 19 -7.1536 2.00000 20 -6.8685 2.00000 21 -6.7372 2.00000 22 -6.5638 2.00000 23 -6.3482 2.00097 24 -6.2083 2.01670 25 -5.9783 1.99760 26 0.0185 0.00000 27 0.1092 0.00000 28 0.5794 0.00000 29 0.6746 0.00000 30 0.7743 0.00000 31 0.9343 0.00000 32 1.2252 0.00000 33 1.4262 0.00000 34 1.6388 0.00000 35 1.6844 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 ----------------------------------------------------------------------------------------------- -.269E+02 0.161E+03 0.557E+02 0.274E+02 -.175E+03 -.634E+02 -.448E+00 0.139E+02 0.767E+01 -.377E-03 -.914E-03 0.306E-03 -.515E+02 -.343E+02 0.143E+03 0.467E+02 0.289E+02 -.160E+03 0.484E+01 0.540E+01 0.173E+02 0.667E-03 0.359E-03 -.965E-03 0.136E+02 0.612E+02 -.139E+03 -.159E+01 -.645E+02 0.151E+03 -.121E+02 0.333E+01 -.121E+02 -.126E-03 -.389E-03 0.307E-03 0.101E+03 -.161E+03 0.314E+02 -.134E+03 0.168E+03 -.486E+02 0.331E+02 -.731E+01 0.173E+02 -.172E-02 0.102E-02 -.154E-03 0.105E+03 0.136E+03 0.167E+01 -.108E+03 -.138E+03 -.191E+01 0.283E+01 0.228E+01 0.242E+00 -.493E-03 -.543E-03 0.296E-03 -.156E+03 0.665E+02 0.156E+02 0.159E+03 -.674E+02 -.150E+02 -.368E+01 0.880E+00 -.633E+00 0.604E-03 -.263E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4448420381 eV energy without entropy= -90.4614078637 energy(sigma->0) = -90.45036398 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.213 4 1.246 2.944 0.010 4.200 5 0.670 0.955 0.308 1.934 6 0.670 0.956 0.308 1.935 7 0.675 0.959 0.299 1.933 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 141.988 User time (sec): 140.813 System time (sec): 1.176 Elapsed time (sec): 142.099 Maximum memory used (kb): 888580. Average memory used (kb): N/A Minor page faults: 157300 Major page faults: 0 Voluntary context switches: 2064