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 10:07:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.283 0.494- 5 1.64 6 1.64 2 0.614 0.505 0.529- 6 1.65 8 1.65 3 0.246 0.366 0.620- 7 1.64 5 1.64 4 0.182 0.614 0.515- 18 0.97 7 1.65 5 0.326 0.237 0.559- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.618 0.349 0.475- 11 1.48 12 1.48 1 1.64 2 1.65 7 0.228 0.527 0.649- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.579 0.654 0.467- 16 1.49 15 1.49 17 1.51 2 1.65 9 0.347 0.139 0.669- 5 1.49 10 0.243 0.178 0.449- 5 1.49 11 0.648 0.349 0.330- 6 1.48 12 0.716 0.274 0.557- 6 1.48 13 0.121 0.554 0.749- 7 1.49 14 0.361 0.566 0.700- 7 1.48 15 0.550 0.747 0.580- 8 1.49 16 0.461 0.647 0.376- 8 1.49 17 0.698 0.703 0.387- 8 1.51 18 0.205 0.581 0.427- 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) 0.468771320 0.282641060 0.493839270 0.613654660 0.504835610 0.528768010 0.245806630 0.366345850 0.619957540 0.182427730 0.613709240 0.515477710 0.325783760 0.236674060 0.558519550 0.617537410 0.348995850 0.474812550 0.227793490 0.526939530 0.648802040 0.579174300 0.654119430 0.466643150 0.346685340 0.139361310 0.669393550 0.243277200 0.178231710 0.448675140 0.647622670 0.348585420 0.330031190 0.715543820 0.273893260 0.557004050 0.120886210 0.554293380 0.749333680 0.361273060 0.566273730 0.700119640 0.549578680 0.746676160 0.579668320 0.461483430 0.647018070 0.376082890 0.697931620 0.702591320 0.387172180 0.204854740 0.581333190 0.426757800 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) 0.46877132 0.28264106 0.49383927 0.61365466 0.50483561 0.52876801 0.24580663 0.36634585 0.61995754 0.18242773 0.61370924 0.51547771 0.32578376 0.23667406 0.55851955 0.61753741 0.34899585 0.47481255 0.22779349 0.52693953 0.64880204 0.57917430 0.65411943 0.46664315 0.34668534 0.13936131 0.66939355 0.24327720 0.17823171 0.44867514 0.64762267 0.34858542 0.33003119 0.71554382 0.27389326 0.55700405 0.12088621 0.55429338 0.74933368 0.36127306 0.56627373 0.70011964 0.54957868 0.74667616 0.57966832 0.46148343 0.64701807 0.37608289 0.69793162 0.70259132 0.38717218 0.20485474 0.58133319 0.42675780 position of ions in cartesian coordinates (Angst): 4.68771320 2.82641060 4.93839270 6.13654660 5.04835610 5.28768010 2.45806630 3.66345850 6.19957540 1.82427730 6.13709240 5.15477710 3.25783760 2.36674060 5.58519550 6.17537410 3.48995850 4.74812550 2.27793490 5.26939530 6.48802040 5.79174300 6.54119430 4.66643150 3.46685340 1.39361310 6.69393550 2.43277200 1.78231710 4.48675140 6.47622670 3.48585420 3.30031190 7.15543820 2.73893260 5.57004050 1.20886210 5.54293380 7.49333680 3.61273060 5.66273730 7.00119640 5.49578680 7.46676160 5.79668320 4.61483430 6.47018070 3.76082890 6.97931620 7.02591320 3.87172180 2.04854740 5.81333190 4.26757800 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4062 (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) : 0.3677002E+03 (-0.1430895E+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 = 900.57324772 -Hartree energ DENC = -2695.42444141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86946432 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02303822 eigenvalues EBANDS = -270.01980878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.70024163 eV energy without entropy = 367.72327985 energy(sigma->0) = 367.70792104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3629842E+03 (-0.3493027E+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 = 900.57324772 -Hartree energ DENC = -2695.42444141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86946432 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00605073 eigenvalues EBANDS = -633.03314475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.71599460 eV energy without entropy = 4.70994388 energy(sigma->0) = 4.71397769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9987094E+02 (-0.9952427E+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 = 900.57324772 -Hartree energ DENC = -2695.42444141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86946432 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02671485 eigenvalues EBANDS = -732.92475186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.15494838 eV energy without entropy = -95.18166324 energy(sigma->0) = -95.16385333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4971784E+01 (-0.4958804E+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 = 900.57324772 -Hartree energ DENC = -2695.42444141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86946432 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02858515 eigenvalues EBANDS = -737.89840588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12673211 eV energy without entropy = -100.15531726 energy(sigma->0) = -100.13626049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.1012042E+00 (-0.1011562E+00) number of electron 49.9999904 magnetization augmentation part 2.6738002 magnetization Broyden mixing: rms(total) = 0.22202E+01 rms(broyden)= 0.22191E+01 rms(prec ) = 0.27322E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2695.42444141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86946432 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02848152 eigenvalues EBANDS = -737.99950644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22793629 eV energy without entropy = -100.25641781 energy(sigma->0) = -100.23743013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8645651E+01 (-0.3105885E+01) number of electron 49.9999921 magnetization augmentation part 2.1096081 magnetization Broyden mixing: rms(total) = 0.11736E+01 rms(broyden)= 0.11732E+01 rms(prec ) = 0.13079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2798.48457301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62914771 PAW double counting = 3100.10926080 -3038.52347461 entropy T*S EENTRO = 0.02491869 eigenvalues EBANDS = -631.54596367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58228517 eV energy without entropy = -91.60720386 energy(sigma->0) = -91.59059140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8241374E+00 (-0.1777425E+00) number of electron 49.9999922 magnetization augmentation part 2.0252385 magnetization Broyden mixing: rms(total) = 0.48366E+00 rms(broyden)= 0.48358E+00 rms(prec ) = 0.59159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 1.1229 1.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2824.19799271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68480104 PAW double counting = 4715.01703663 -4653.53977391 entropy T*S EENTRO = 0.02487105 eigenvalues EBANDS = -606.95548882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75814781 eV energy without entropy = -90.78301886 energy(sigma->0) = -90.76643816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3824220E+00 (-0.5284373E-01) number of electron 49.9999921 magnetization augmentation part 2.0452508 magnetization Broyden mixing: rms(total) = 0.17598E+00 rms(broyden)= 0.17596E+00 rms(prec ) = 0.23830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 2.1821 1.0862 1.0862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2839.46511591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92515326 PAW double counting = 5418.13427454 -5356.66418280 entropy T*S EENTRO = 0.02551482 eigenvalues EBANDS = -592.53976863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37572580 eV energy without entropy = -90.40124063 energy(sigma->0) = -90.38423074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8896258E-01 (-0.1403621E-01) number of electron 49.9999920 magnetization augmentation part 2.0517135 magnetization Broyden mixing: rms(total) = 0.49926E-01 rms(broyden)= 0.49871E-01 rms(prec ) = 0.96995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 2.2748 1.1390 1.1390 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2854.85761148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92211981 PAW double counting = 5735.34944646 -5673.93248705 entropy T*S EENTRO = 0.02523649 eigenvalues EBANDS = -578.00186639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28676323 eV energy without entropy = -90.31199972 energy(sigma->0) = -90.29517539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.9045817E-02 (-0.2313692E-02) number of electron 49.9999921 magnetization augmentation part 2.0445849 magnetization Broyden mixing: rms(total) = 0.31815E-01 rms(broyden)= 0.31784E-01 rms(prec ) = 0.66357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.1995 2.0289 1.0693 1.0693 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2860.23602795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16356310 PAW double counting = 5762.16533751 -5700.76322419 entropy T*S EENTRO = 0.02521386 eigenvalues EBANDS = -572.84097866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27771741 eV energy without entropy = -90.30293127 energy(sigma->0) = -90.28612203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1018670E-02 (-0.1134748E-02) number of electron 49.9999921 magnetization augmentation part 2.0402873 magnetization Broyden mixing: rms(total) = 0.19174E-01 rms(broyden)= 0.19166E-01 rms(prec ) = 0.41535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.4324 2.4324 1.1673 1.1673 0.9670 0.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2865.43710243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31736711 PAW double counting = 5739.14432227 -5677.72746174 entropy T*S EENTRO = 0.02502571 eigenvalues EBANDS = -567.80928591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27873608 eV energy without entropy = -90.30376179 energy(sigma->0) = -90.28707799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3759995E-02 (-0.5889021E-03) number of electron 49.9999921 magnetization augmentation part 2.0452660 magnetization Broyden mixing: rms(total) = 0.12837E-01 rms(broyden)= 0.12829E-01 rms(prec ) = 0.26236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.6963 2.3607 1.1501 1.1501 1.1100 1.0216 0.6772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2867.34805511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32059140 PAW double counting = 5698.87706454 -5637.43083106 entropy T*S EENTRO = 0.02512243 eigenvalues EBANDS = -565.93478719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28249608 eV energy without entropy = -90.30761850 energy(sigma->0) = -90.29087022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2390831E-02 (-0.1526388E-03) number of electron 49.9999921 magnetization augmentation part 2.0445201 magnetization Broyden mixing: rms(total) = 0.80827E-02 rms(broyden)= 0.80812E-02 rms(prec ) = 0.17644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6035 3.5197 2.5406 1.7900 1.1462 1.1462 1.0040 1.0040 0.6775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2869.21906609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37851698 PAW double counting = 5706.08033313 -5644.63587631 entropy T*S EENTRO = 0.02508291 eigenvalues EBANDS = -564.12227645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28488691 eV energy without entropy = -90.30996982 energy(sigma->0) = -90.29324788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.4407426E-02 (-0.2250590E-03) number of electron 49.9999921 magnetization augmentation part 2.0424765 magnetization Broyden mixing: rms(total) = 0.56944E-02 rms(broyden)= 0.56893E-02 rms(prec ) = 0.99900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6557 4.1489 2.5262 2.2947 1.0264 1.0264 1.1164 1.1164 0.6805 0.9651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2870.91196707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39638345 PAW double counting = 5704.45987806 -5643.01382747 entropy T*S EENTRO = 0.02510188 eigenvalues EBANDS = -562.45326211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28929433 eV energy without entropy = -90.31439622 energy(sigma->0) = -90.29766163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.2881384E-02 (-0.5994555E-04) number of electron 49.9999921 magnetization augmentation part 2.0432170 magnetization Broyden mixing: rms(total) = 0.23507E-02 rms(broyden)= 0.23493E-02 rms(prec ) = 0.50131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8081 5.5210 2.7192 2.2792 1.6022 1.0794 1.0794 1.0909 1.0909 0.9390 0.6801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.24749657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39525477 PAW double counting = 5707.04433063 -5645.59725594 entropy T*S EENTRO = 0.02510093 eigenvalues EBANDS = -562.12050845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29217572 eV energy without entropy = -90.31727665 energy(sigma->0) = -90.30054269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2017035E-02 (-0.3899273E-04) number of electron 49.9999921 magnetization augmentation part 2.0437221 magnetization Broyden mixing: rms(total) = 0.27735E-02 rms(broyden)= 0.27721E-02 rms(prec ) = 0.40992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8022 6.0502 2.8347 2.2520 1.8440 1.1491 1.1491 0.6797 0.9986 0.9243 0.9715 0.9715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.30856726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38491722 PAW double counting = 5704.22968375 -5642.78240230 entropy T*S EENTRO = 0.02508965 eigenvalues EBANDS = -562.05131273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29419275 eV energy without entropy = -90.31928240 energy(sigma->0) = -90.30255597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.7058975E-03 (-0.5766727E-05) number of electron 49.9999921 magnetization augmentation part 2.0437045 magnetization Broyden mixing: rms(total) = 0.15662E-02 rms(broyden)= 0.15658E-02 rms(prec ) = 0.25148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9426 6.9094 3.3078 2.5627 1.9492 1.5711 1.0821 1.0821 1.1541 1.1541 0.6805 0.9289 0.9289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.30342139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38165263 PAW double counting = 5704.93912099 -5643.49152478 entropy T*S EENTRO = 0.02510462 eigenvalues EBANDS = -562.05422964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29489865 eV energy without entropy = -90.32000327 energy(sigma->0) = -90.30326686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.6211722E-03 (-0.2305119E-04) number of electron 49.9999921 magnetization augmentation part 2.0431575 magnetization Broyden mixing: rms(total) = 0.20038E-02 rms(broyden)= 0.20018E-02 rms(prec ) = 0.25597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9184 7.0530 3.6328 2.6161 2.1466 1.5550 1.0557 1.0557 1.1458 1.1458 0.6805 0.9645 0.9645 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.36395502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38406368 PAW double counting = 5707.88990446 -5646.44322525 entropy T*S EENTRO = 0.02510192 eigenvalues EBANDS = -561.99580854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29551982 eV energy without entropy = -90.32062174 energy(sigma->0) = -90.30388713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.8488761E-04 (-0.3348366E-05) number of electron 49.9999921 magnetization augmentation part 2.0432194 magnetization Broyden mixing: rms(total) = 0.79908E-03 rms(broyden)= 0.79867E-03 rms(prec ) = 0.10374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9331 7.4618 3.8704 2.5789 2.3463 1.5222 1.1791 1.1791 1.1922 1.1922 0.6805 1.0106 1.0106 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.34560074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38290186 PAW double counting = 5706.51945233 -5645.07244511 entropy T*S EENTRO = 0.02509112 eigenvalues EBANDS = -562.01340308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29560471 eV energy without entropy = -90.32069583 energy(sigma->0) = -90.30396842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.5949079E-04 (-0.4974559E-05) number of electron 49.9999921 magnetization augmentation part 2.0433989 magnetization Broyden mixing: rms(total) = 0.74172E-03 rms(broyden)= 0.74038E-03 rms(prec ) = 0.97090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9045 7.6606 4.1622 2.6334 2.4016 1.4544 1.4544 1.0654 1.0654 1.1639 1.1639 0.6805 0.9144 0.9144 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.32754514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38204419 PAW double counting = 5705.78993002 -5644.34269725 entropy T*S EENTRO = 0.02508918 eigenvalues EBANDS = -562.03088412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29566420 eV energy without entropy = -90.32075338 energy(sigma->0) = -90.30402726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2375583E-04 (-0.3164257E-06) number of electron 49.9999921 magnetization augmentation part 2.0433745 magnetization Broyden mixing: rms(total) = 0.40649E-03 rms(broyden)= 0.40646E-03 rms(prec ) = 0.54021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 7.8904 4.4260 2.7382 2.3999 1.8973 1.1236 1.1236 1.5767 1.0958 1.0958 0.6805 1.0885 1.0885 0.9665 0.9665 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.32850309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38227467 PAW double counting = 5705.77885938 -5644.33174461 entropy T*S EENTRO = 0.02509336 eigenvalues EBANDS = -562.03006658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29568796 eV energy without entropy = -90.32078131 energy(sigma->0) = -90.30405241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1600310E-04 (-0.8939860E-06) number of electron 49.9999921 magnetization augmentation part 2.0433335 magnetization Broyden mixing: rms(total) = 0.20369E-03 rms(broyden)= 0.20305E-03 rms(prec ) = 0.26889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9200 7.9504 4.6273 2.8449 2.4163 1.8104 1.5597 1.5597 1.0777 1.0777 1.0854 1.0854 1.0828 1.0828 0.6805 0.8994 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.33094679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38254091 PAW double counting = 5705.81728504 -5644.37022989 entropy T*S EENTRO = 0.02509640 eigenvalues EBANDS = -562.02784854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29570396 eV energy without entropy = -90.32080036 energy(sigma->0) = -90.30406943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3439111E-05 (-0.1552214E-06) number of electron 49.9999921 magnetization augmentation part 2.0433335 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.57324772 -Hartree energ DENC = -2871.32919116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38246216 PAW double counting = 5705.76565668 -5644.31856315 entropy T*S EENTRO = 0.02509488 eigenvalues EBANDS = -562.02956572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29570740 eV energy without entropy = -90.32080227 energy(sigma->0) = -90.30407236 -------------------------------------------------------------------------------------------------------- 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 -79.6913 2 -79.5743 3 -79.6686 4 -79.6354 5 -93.1356 6 -93.1214 7 -92.9924 8 -92.7244 9 -39.6324 10 -39.5925 11 -39.7411 12 -39.7349 13 -39.6237 14 -39.5208 15 -39.7084 16 -39.7735 17 -39.5576 18 -43.9858 E-fermi : -5.7525 XC(G=0): -2.6404 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2070 2.00000 2 -23.9839 2.00000 3 -23.6150 2.00000 4 -23.3027 2.00000 5 -14.1130 2.00000 6 -13.3622 2.00000 7 -12.5620 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0.197E+02 -.184E+02 -.236E+02 0.453E-03 -.419E-03 0.451E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68771 2.82641 4.93839 0.069232 -0.134307 -0.041273 6.13655 5.04836 5.28768 0.078719 -0.159431 -0.047623 2.45807 3.66346 6.19958 -0.283454 -0.144514 -0.101141 1.82428 6.13709 5.15478 -0.055840 -0.161525 0.016682 3.25784 2.36674 5.58520 -0.117628 0.066473 -0.002940 6.17537 3.48996 4.74813 -0.350715 0.204210 0.292609 2.27793 5.26940 6.48802 0.037755 -0.014487 0.041089 5.79174 6.54119 4.66643 0.395025 0.153133 -0.039219 3.46685 1.39361 6.69394 0.053235 0.032735 -0.047390 2.43277 1.78232 4.48675 0.045881 0.034120 0.077708 6.47623 3.48585 3.30031 0.111976 -0.062683 -0.167069 7.15544 2.73893 5.57004 0.051938 -0.007392 -0.019695 1.20886 5.54293 7.49334 0.078726 -0.136177 -0.080252 3.61273 5.66274 7.00120 0.105549 0.305359 0.042526 5.49579 7.46676 5.79668 0.040306 -0.014511 -0.046493 4.61483 6.47018 3.76083 -0.127855 -0.011469 -0.094545 6.97932 7.02591 3.87172 -0.222972 -0.014981 0.149850 2.04855 5.81333 4.26758 0.090125 0.065447 0.067175 ----------------------------------------------------------------------------------- total drift: -0.004527 0.001918 0.000087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2957073982 eV energy without entropy= -90.3208022736 energy(sigma->0) = -90.30407236 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.231 2.988 0.004 4.223 2 1.238 2.963 0.006 4.206 3 1.233 2.979 0.004 4.217 4 1.244 2.947 0.010 4.201 5 0.669 0.952 0.310 1.931 6 0.672 0.958 0.306 1.936 7 0.674 0.958 0.303 1.935 8 0.688 0.976 0.201 1.865 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.150 0.001 0.000 0.151 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.149 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 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): 160.609 User time (sec): 159.401 System time (sec): 1.208 Elapsed time (sec): 160.868 Maximum memory used (kb): 893856. Average memory used (kb): N/A Minor page faults: 138935 Major page faults: 0 Voluntary context switches: 4412