vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:25:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.236 0.476- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.64 8 1.64 3 0.332 0.376 0.661- 7 1.64 5 1.64 4 0.281 0.636 0.600- 18 0.96 7 1.65 5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.529 0.638 0.380- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.323 0.123 0.649- 5 1.49 10 0.213 0.252 0.471- 5 1.49 11 0.666 0.260 0.322- 6 1.48 12 0.683 0.355 0.550- 6 1.49 13 0.121 0.497 0.737- 7 1.49 14 0.340 0.556 0.839- 7 1.49 15 0.387 0.677 0.357- 8 1.49 16 0.615 0.698 0.274- 8 1.49 17 0.576 0.691 0.513- 8 1.50 18 0.339 0.711 0.616- 4 0.96 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) 0.468324630 0.236279340 0.475537130 0.543803720 0.474713620 0.374313840 0.332084090 0.376106270 0.661383600 0.281100590 0.635512500 0.600348350 0.329628330 0.244144880 0.563416630 0.595819160 0.330631890 0.431828360 0.266841750 0.517095140 0.715002110 0.528617960 0.638219360 0.380276680 0.323026760 0.122680010 0.649216140 0.212986490 0.252205320 0.470766800 0.666415290 0.260205750 0.322003450 0.682826620 0.354577230 0.550435870 0.121269370 0.497176950 0.737224340 0.340455130 0.555704040 0.838664920 0.387021750 0.677049620 0.357499050 0.614764540 0.698125800 0.274492230 0.576387110 0.691059500 0.512579630 0.338712860 0.711030730 0.616068830 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) 0.46832463 0.23627934 0.47553713 0.54380372 0.47471362 0.37431384 0.33208409 0.37610627 0.66138360 0.28110059 0.63551250 0.60034835 0.32962833 0.24414488 0.56341663 0.59581916 0.33063189 0.43182836 0.26684175 0.51709514 0.71500211 0.52861796 0.63821936 0.38027668 0.32302676 0.12268001 0.64921614 0.21298649 0.25220532 0.47076680 0.66641529 0.26020575 0.32200345 0.68282662 0.35457723 0.55043587 0.12126937 0.49717695 0.73722434 0.34045513 0.55570404 0.83866492 0.38702175 0.67704962 0.35749905 0.61476454 0.69812580 0.27449223 0.57638711 0.69105950 0.51257963 0.33871286 0.71103073 0.61606883 position of ions in cartesian coordinates (Angst): 4.68324630 2.36279340 4.75537130 5.43803720 4.74713620 3.74313840 3.32084090 3.76106270 6.61383600 2.81100590 6.35512500 6.00348350 3.29628330 2.44144880 5.63416630 5.95819160 3.30631890 4.31828360 2.66841750 5.17095140 7.15002110 5.28617960 6.38219360 3.80276680 3.23026760 1.22680010 6.49216140 2.12986490 2.52205320 4.70766800 6.66415290 2.60205750 3.22003450 6.82826620 3.54577230 5.50435870 1.21269370 4.97176950 7.37224340 3.40455130 5.55704040 8.38664920 3.87021750 6.77049620 3.57499050 6.14764540 6.98125800 2.74492230 5.76387110 6.91059500 5.12579630 3.38712860 7.11030730 6.16068830 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3682229E+03 (-0.1429719E+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 = 911.05970537 -Hartree energ DENC = -2705.01343543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92955258 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00443775 eigenvalues EBANDS = -270.47325484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.22294793 eV energy without entropy = 368.22738568 energy(sigma->0) = 368.22442718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3635653E+03 (-0.3487899E+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 = 911.05970537 -Hartree energ DENC = -2705.01343543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92955258 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00423069 eigenvalues EBANDS = -634.04718432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.65768688 eV energy without entropy = 4.65345619 energy(sigma->0) = 4.65627665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003667E+03 (-0.1000330E+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 = 911.05970537 -Hartree energ DENC = -2705.01343543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92955258 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01843248 eigenvalues EBANDS = -734.42812402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70905103 eV energy without entropy = -95.72748351 energy(sigma->0) = -95.71519519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4473071E+01 (-0.4462900E+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 = 911.05970537 -Hartree energ DENC = -2705.01343543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92955258 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02592888 eigenvalues EBANDS = -738.90869171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18212232 eV energy without entropy = -100.20805119 energy(sigma->0) = -100.19076527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8670456E-01 (-0.8666137E-01) number of electron 49.9999925 magnetization augmentation part 2.6748081 magnetization Broyden mixing: rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27343E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2705.01343543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92955258 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02547553 eigenvalues EBANDS = -738.99494292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26882688 eV energy without entropy = -100.29430241 energy(sigma->0) = -100.27731872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8619611E+01 (-0.3103063E+01) number of electron 49.9999938 magnetization augmentation part 2.1133299 magnetization Broyden mixing: rms(total) = 0.11695E+01 rms(broyden)= 0.11692E+01 rms(prec ) = 0.13036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2808.11667452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67490864 PAW double counting = 3105.53757686 -3043.95470965 entropy T*S EENTRO = 0.01946487 eigenvalues EBANDS = -632.50463905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64921627 eV energy without entropy = -91.66868114 energy(sigma->0) = -91.65570456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8226515E+00 (-0.1828070E+00) number of electron 49.9999939 magnetization augmentation part 2.0252843 magnetization Broyden mixing: rms(total) = 0.48341E+00 rms(broyden)= 0.48334E+00 rms(prec ) = 0.59109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1397 1.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2834.52067164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76687671 PAW double counting = 4734.31390362 -4672.84874727 entropy T*S EENTRO = 0.01867153 eigenvalues EBANDS = -607.25145431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82656479 eV energy without entropy = -90.84523632 energy(sigma->0) = -90.83278864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3874839E+00 (-0.5570144E-01) number of electron 49.9999939 magnetization augmentation part 2.0482218 magnetization Broyden mixing: rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00 rms(prec ) = 0.23168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2042 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2849.63243337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00096755 PAW double counting = 5441.63863620 -5380.17637843 entropy T*S EENTRO = 0.01792758 eigenvalues EBANDS = -592.98265698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43908088 eV energy without entropy = -90.45700846 energy(sigma->0) = -90.44505674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9067361E-01 (-0.1405071E-01) number of electron 49.9999938 magnetization augmentation part 2.0517441 magnetization Broyden mixing: rms(total) = 0.43377E-01 rms(broyden)= 0.43353E-01 rms(prec ) = 0.87307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 2.3664 1.1085 1.1085 1.4616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2865.95740646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04238696 PAW double counting = 5750.89048012 -5689.48428768 entropy T*S EENTRO = 0.01781651 eigenvalues EBANDS = -577.55225331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34840727 eV energy without entropy = -90.36622379 energy(sigma->0) = -90.35434611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.6516355E-02 (-0.4635950E-02) number of electron 49.9999939 magnetization augmentation part 2.0408699 magnetization Broyden mixing: rms(total) = 0.31925E-01 rms(broyden)= 0.31912E-01 rms(prec ) = 0.55068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.2946 2.2946 0.9090 1.1176 1.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2874.86266969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41127353 PAW double counting = 5784.11677685 -5722.72449898 entropy T*S EENTRO = 0.01752046 eigenvalues EBANDS = -568.99514966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34189092 eV energy without entropy = -90.35941138 energy(sigma->0) = -90.34773107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3712920E-02 (-0.7242461E-03) number of electron 49.9999939 magnetization augmentation part 2.0430370 magnetization Broyden mixing: rms(total) = 0.14775E-01 rms(broyden)= 0.14773E-01 rms(prec ) = 0.33390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 2.7015 1.9585 1.0445 1.1529 1.2275 1.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2876.18622527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37333989 PAW double counting = 5732.57233295 -5671.14721771 entropy T*S EENTRO = 0.01744808 eigenvalues EBANDS = -567.67013834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34560384 eV energy without entropy = -90.36305191 energy(sigma->0) = -90.35141986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3379459E-02 (-0.6816251E-03) number of electron 49.9999939 magnetization augmentation part 2.0470925 magnetization Broyden mixing: rms(total) = 0.12709E-01 rms(broyden)= 0.12699E-01 rms(prec ) = 0.23198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.7120 2.5756 0.9534 1.1405 1.1405 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2878.62963311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44293626 PAW double counting = 5730.33928822 -5668.90121601 entropy T*S EENTRO = 0.01749542 eigenvalues EBANDS = -565.31271064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34898329 eV energy without entropy = -90.36647871 energy(sigma->0) = -90.35481510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2801002E-02 (-0.1304102E-03) number of electron 49.9999939 magnetization augmentation part 2.0464686 magnetization Broyden mixing: rms(total) = 0.79147E-02 rms(broyden)= 0.79139E-02 rms(prec ) = 0.15126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 3.4861 2.5252 2.1397 0.9316 1.0906 1.0906 1.0872 1.0872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2879.41676789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42186350 PAW double counting = 5709.87847526 -5648.43577157 entropy T*S EENTRO = 0.01739936 eigenvalues EBANDS = -564.51183953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35178430 eV energy without entropy = -90.36918366 energy(sigma->0) = -90.35758408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3082390E-02 (-0.1372066E-03) number of electron 49.9999939 magnetization augmentation part 2.0450291 magnetization Broyden mixing: rms(total) = 0.54486E-02 rms(broyden)= 0.54456E-02 rms(prec ) = 0.89763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7264 4.4113 2.4376 2.4376 1.0128 1.0128 1.1448 1.1448 1.0506 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2880.95476379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46151323 PAW double counting = 5722.68724519 -5661.24548008 entropy T*S EENTRO = 0.01730364 eigenvalues EBANDS = -563.01554146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35486669 eV energy without entropy = -90.37217033 energy(sigma->0) = -90.36063457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2428409E-02 (-0.4387165E-04) number of electron 49.9999939 magnetization augmentation part 2.0440002 magnetization Broyden mixing: rms(total) = 0.40937E-02 rms(broyden)= 0.40923E-02 rms(prec ) = 0.61268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7860 5.2583 2.7003 2.2301 1.5086 1.0702 1.0702 1.0934 1.0934 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.47055368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47412298 PAW double counting = 5727.36641635 -5665.92796758 entropy T*S EENTRO = 0.01731262 eigenvalues EBANDS = -562.51148236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35729510 eV energy without entropy = -90.37460772 energy(sigma->0) = -90.36306597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1320161E-02 (-0.5640060E-04) number of electron 49.9999939 magnetization augmentation part 2.0456910 magnetization Broyden mixing: rms(total) = 0.31639E-02 rms(broyden)= 0.31606E-02 rms(prec ) = 0.45015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8635 5.7926 2.8791 2.6466 1.7933 1.0340 1.0340 1.1552 1.1552 1.2005 0.9226 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.35420494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45739024 PAW double counting = 5720.76217296 -5659.31956960 entropy T*S EENTRO = 0.01731800 eigenvalues EBANDS = -562.61657849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35861526 eV energy without entropy = -90.37593326 energy(sigma->0) = -90.36438792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8743793E-03 (-0.1765272E-04) number of electron 49.9999939 magnetization augmentation part 2.0456625 magnetization Broyden mixing: rms(total) = 0.16740E-02 rms(broyden)= 0.16733E-02 rms(prec ) = 0.22225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8421 6.3594 3.0041 2.4888 2.0477 1.0187 1.0187 1.1333 1.1333 1.0426 0.9956 0.9956 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.45358419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45921443 PAW double counting = 5723.65741808 -5662.21534444 entropy T*S EENTRO = 0.01728896 eigenvalues EBANDS = -562.51933905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35948964 eV energy without entropy = -90.37677860 energy(sigma->0) = -90.36525262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1519847E-03 (-0.3278078E-05) number of electron 49.9999939 magnetization augmentation part 2.0455127 magnetization Broyden mixing: rms(total) = 0.94341E-03 rms(broyden)= 0.94311E-03 rms(prec ) = 0.13334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 6.7375 3.5244 2.6152 2.3642 1.6162 1.1328 1.1328 1.0758 1.0758 0.8999 0.8999 0.9934 0.9934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.42990525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45773013 PAW double counting = 5723.51464020 -5662.07255453 entropy T*S EENTRO = 0.01729097 eigenvalues EBANDS = -562.54169971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35964162 eV energy without entropy = -90.37693259 energy(sigma->0) = -90.36540528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.2307150E-03 (-0.3693211E-05) number of electron 49.9999939 magnetization augmentation part 2.0452563 magnetization Broyden mixing: rms(total) = 0.50868E-03 rms(broyden)= 0.50813E-03 rms(prec ) = 0.70314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 7.3434 4.0228 2.6408 2.2587 1.6805 1.0005 1.0005 1.1030 1.1030 1.0662 1.0662 0.9608 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.42912746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45779518 PAW double counting = 5724.66839012 -5663.22652121 entropy T*S EENTRO = 0.01727949 eigenvalues EBANDS = -562.54254503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35987234 eV energy without entropy = -90.37715183 energy(sigma->0) = -90.36563217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3343072E-04 (-0.2734778E-06) number of electron 49.9999939 magnetization augmentation part 2.0452118 magnetization Broyden mixing: rms(total) = 0.43757E-03 rms(broyden)= 0.43752E-03 rms(prec ) = 0.58564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9755 7.5520 4.1766 2.6526 2.2428 2.2428 1.0174 1.0174 1.1978 1.1978 1.2432 1.2432 0.9923 0.9923 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.42365758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45768547 PAW double counting = 5724.64049965 -5663.19873246 entropy T*S EENTRO = 0.01728332 eigenvalues EBANDS = -562.54784073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35990577 eV energy without entropy = -90.37718909 energy(sigma->0) = -90.36566687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.5786732E-04 (-0.1113349E-05) number of electron 49.9999939 magnetization augmentation part 2.0452300 magnetization Broyden mixing: rms(total) = 0.23822E-03 rms(broyden)= 0.23793E-03 rms(prec ) = 0.31387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9698 7.7216 4.5808 2.6513 2.6513 2.1632 1.6736 1.0132 1.0132 1.1195 1.1195 1.1002 1.1002 0.9304 0.9304 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.40989218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45726985 PAW double counting = 5723.94467949 -5662.50288956 entropy T*S EENTRO = 0.01729181 eigenvalues EBANDS = -562.56127960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35996363 eV energy without entropy = -90.37725544 energy(sigma->0) = -90.36572757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8635836E-05 (-0.3317115E-06) number of electron 49.9999939 magnetization augmentation part 2.0452300 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.05970537 -Hartree energ DENC = -2881.40029548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45670687 PAW double counting = 5723.75184689 -5662.30995495 entropy T*S EENTRO = 0.01728766 eigenvalues EBANDS = -562.57041983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35997227 eV energy without entropy = -90.37725993 energy(sigma->0) = -90.36573482 -------------------------------------------------------------------------------------------------------- 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 -79.6574 2 -79.6336 3 -79.6842 4 -79.6693 5 -93.1410 6 -93.0663 7 -93.0329 8 -92.6744 9 -39.6850 10 -39.6568 11 -39.6304 12 -39.6118 13 -39.6001 14 -39.6896 15 -39.6061 16 -39.5451 17 -39.6765 18 -44.1159 E-fermi : -5.7484 XC(G=0): -2.6435 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2527 2.00000 2 -24.0216 2.00000 3 -23.6522 2.00000 4 -23.3326 2.00000 5 -14.0564 2.00000 6 -13.4449 2.00000 7 -12.5868 2.00000 8 -11.5537 2.00000 9 -10.4883 2.00000 10 -9.8680 2.00000 11 -9.4479 2.00000 12 -9.3361 2.00000 13 -8.9433 2.00000 14 -8.5831 2.00000 15 -8.5088 2.00000 16 -8.1961 2.00000 17 -7.8188 2.00000 18 -7.5823 2.00000 19 -7.1123 2.00000 20 -6.9103 2.00000 21 -6.8287 2.00000 22 -6.4191 2.00002 23 -6.2796 2.00112 24 -6.1413 2.01789 25 -5.9094 1.98267 26 0.0013 0.00000 27 0.0908 0.00000 28 0.5918 0.00000 29 0.6349 0.00000 30 0.7182 0.00000 31 1.1926 0.00000 32 1.3606 0.00000 33 1.5190 0.00000 34 1.5829 0.00000 35 1.7806 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2532 2.00000 2 -24.0221 2.00000 3 -23.6527 2.00000 4 -23.3331 2.00000 5 -14.0567 2.00000 6 -13.4451 2.00000 7 -12.5873 2.00000 8 -11.5542 2.00000 9 -10.4876 2.00000 10 -9.8684 2.00000 11 -9.4494 2.00000 12 -9.3371 2.00000 13 -8.9433 2.00000 14 -8.5836 2.00000 15 -8.5084 2.00000 16 -8.1963 2.00000 17 -7.8198 2.00000 18 -7.5827 2.00000 19 -7.1146 2.00000 20 -6.9117 2.00000 21 -6.8300 2.00000 22 -6.4203 2.00002 23 -6.2810 2.00108 24 -6.1369 2.01917 25 -5.9137 1.99309 26 0.0628 0.00000 27 0.1896 0.00000 28 0.5240 0.00000 29 0.6984 0.00000 30 0.7470 0.00000 31 0.9561 0.00000 32 1.2947 0.00000 33 1.4702 0.00000 34 1.6351 0.00000 35 1.7577 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 ----------------------------------------------------------------------------------------------- -.360E+02 0.190E+03 0.621E+02 0.384E+02 -.210E+03 -.708E+02 -.242E+01 0.195E+02 0.878E+01 0.131E-03 -.508E-03 0.413E-03 -.539E+02 -.426E+02 0.135E+03 0.467E+02 0.385E+02 -.149E+03 0.712E+01 0.405E+01 0.131E+02 0.556E-03 0.523E-03 0.610E-03 0.185E+02 0.529E+02 -.138E+03 -.532E+01 -.546E+02 0.147E+03 -.132E+02 0.174E+01 -.898E+01 -.135E-03 -.316E-03 0.206E-03 0.103E+03 -.141E+03 0.406E+02 -.125E+03 0.132E+03 -.696E+02 0.221E+02 0.839E+01 0.290E+02 -.843E-03 0.265E-03 -.543E-03 0.116E+03 0.135E+03 -.553E+01 -.119E+03 -.137E+03 0.534E+01 0.269E+01 0.217E+01 0.244E+00 -.664E-03 -.452E-03 0.352E-03 -.165E+03 0.632E+02 0.236E+02 0.169E+03 -.638E+02 -.233E+02 -.356E+01 0.626E+00 -.314E+00 0.112E-02 -.101E-02 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3599722706 eV energy without entropy= -90.3772599294 energy(sigma->0) = -90.36573482 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.982 0.005 4.218 3 1.234 2.977 0.004 4.216 4 1.244 2.954 0.010 4.208 5 0.671 0.955 0.305 1.931 6 0.671 0.958 0.309 1.939 7 0.673 0.961 0.300 1.934 8 0.687 0.978 0.206 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 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 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.185 User time (sec): 159.293 System time (sec): 0.892 Elapsed time (sec): 160.341 Maximum memory used (kb): 895772. Average memory used (kb): N/A Minor page faults: 173624 Major page faults: 0 Voluntary context switches: 3050