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 09:09:05 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 0.458 0.266 0.486- 6 1.63 5 1.64 2 0.541 0.494 0.370- 6 1.64 8 1.65 3 0.303 0.358 0.689- 5 1.63 7 1.65 4 0.301 0.625 0.630- 18 0.96 7 1.65 5 0.325 0.241 0.578- 9 1.48 10 1.50 3 1.63 1 1.64 6 0.587 0.349 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.251 0.508 0.736- 14 1.48 13 1.50 3 1.65 4 1.65 8 0.567 0.656 0.366- 16 1.48 17 1.49 15 1.49 2 1.65 9 0.342 0.112 0.650- 5 1.48 10 0.206 0.238 0.487- 5 1.50 11 0.647 0.270 0.320- 6 1.48 12 0.683 0.369 0.543- 6 1.49 13 0.103 0.501 0.750- 7 1.50 14 0.317 0.543 0.864- 7 1.48 15 0.433 0.720 0.347- 8 1.49 16 0.655 0.691 0.252- 8 1.48 17 0.627 0.703 0.493- 8 1.49 18 0.264 0.628 0.541- 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) 0.457574080 0.266151520 0.485693230 0.540952060 0.493938700 0.370092490 0.303461620 0.358389120 0.689354530 0.300919890 0.625428240 0.630480780 0.324686650 0.240986230 0.577777890 0.587077240 0.348841360 0.430250480 0.251447710 0.507603830 0.735501160 0.566648120 0.656454660 0.365883410 0.341867870 0.112242080 0.649684680 0.205944070 0.237571900 0.486768770 0.646992160 0.269526320 0.320220440 0.683033360 0.369338460 0.542849930 0.102577630 0.500722340 0.749652480 0.317438840 0.542737820 0.863603690 0.432962080 0.720181470 0.346527590 0.654759000 0.691339420 0.251932210 0.627338250 0.703118680 0.493477380 0.264405460 0.627945880 0.541306420 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) 0.45757408 0.26615152 0.48569323 0.54095206 0.49393870 0.37009249 0.30346162 0.35838912 0.68935453 0.30091989 0.62542824 0.63048078 0.32468665 0.24098623 0.57777789 0.58707724 0.34884136 0.43025048 0.25144771 0.50760383 0.73550116 0.56664812 0.65645466 0.36588341 0.34186787 0.11224208 0.64968468 0.20594407 0.23757190 0.48676877 0.64699216 0.26952632 0.32022044 0.68303336 0.36933846 0.54284993 0.10257763 0.50072234 0.74965248 0.31743884 0.54273782 0.86360369 0.43296208 0.72018147 0.34652759 0.65475900 0.69133942 0.25193221 0.62733825 0.70311868 0.49347738 0.26440546 0.62794588 0.54130642 position of ions in cartesian coordinates (Angst): 4.57574080 2.66151520 4.85693230 5.40952060 4.93938700 3.70092490 3.03461620 3.58389120 6.89354530 3.00919890 6.25428240 6.30480780 3.24686650 2.40986230 5.77777890 5.87077240 3.48841360 4.30250480 2.51447710 5.07603830 7.35501160 5.66648120 6.56454660 3.65883410 3.41867870 1.12242080 6.49684680 2.05944070 2.37571900 4.86768770 6.46992160 2.69526320 3.20220440 6.83033360 3.69338460 5.42849930 1.02577630 5.00722340 7.49652480 3.17438840 5.42737820 8.63603690 4.32962080 7.20181470 3.46527590 6.54759000 6.91339420 2.51932210 6.27338250 7.03118680 4.93477380 2.64405460 6.27945880 5.41306420 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4059 (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 : 632 total energy-change (2. order) : 0.3638647E+03 (-0.1432914E+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 = 845.20411385 -Hartree energ DENC = -2638.58932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83588345 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00167800 eigenvalues EBANDS = -275.31246540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.86470506 eV energy without entropy = 363.86302707 energy(sigma->0) = 363.86414573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3620970E+03 (-0.3496545E+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 = 845.20411385 -Hartree energ DENC = -2638.58932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83588345 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00164297 eigenvalues EBANDS = -637.40942091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.76771452 eV energy without entropy = 1.76607155 energy(sigma->0) = 1.76716686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9783316E+02 (-0.9752283E+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 = 845.20411385 -Hartree energ DENC = -2638.58932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83588345 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02083469 eigenvalues EBANDS = -735.26176911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06544196 eV energy without entropy = -96.08627665 energy(sigma->0) = -96.07238685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4284573E+01 (-0.4274307E+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 = 845.20411385 -Hartree energ DENC = -2638.58932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83588345 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02575690 eigenvalues EBANDS = -739.55126458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35001522 eV energy without entropy = -100.37577212 energy(sigma->0) = -100.35860085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8289155E-01 (-0.8286736E-01) number of electron 50.0000042 magnetization augmentation part 2.6811451 magnetization Broyden mixing: rms(total) = 0.22345E+01 rms(broyden)= 0.22334E+01 rms(prec ) = 0.27467E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2638.58932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83588345 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02546081 eigenvalues EBANDS = -739.63386004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43290677 eV energy without entropy = -100.45836758 energy(sigma->0) = -100.44139371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8712275E+01 (-0.3142999E+01) number of electron 50.0000034 magnetization augmentation part 2.1172917 magnetization Broyden mixing: rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.13099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2742.39857545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63474330 PAW double counting = 3118.40123177 -3056.83231009 entropy T*S EENTRO = 0.02549976 eigenvalues EBANDS = -632.39048591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72063158 eV energy without entropy = -91.74613134 energy(sigma->0) = -91.72913150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8438449E+00 (-0.1805986E+00) number of electron 50.0000033 magnetization augmentation part 2.0300046 magnetization Broyden mixing: rms(total) = 0.48487E+00 rms(broyden)= 0.48480E+00 rms(prec ) = 0.59242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1338 1.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2768.91711424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74913350 PAW double counting = 4761.77739444 -4700.32574204 entropy T*S EENTRO = 0.02507954 eigenvalues EBANDS = -607.02480291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87678667 eV energy without entropy = -90.90186621 energy(sigma->0) = -90.88514651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3913883E+00 (-0.5557653E-01) number of electron 50.0000033 magnetization augmentation part 2.0516723 magnetization Broyden mixing: rms(total) = 0.17025E+00 rms(broyden)= 0.17023E+00 rms(prec ) = 0.23234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2009 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2784.16713061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00620876 PAW double counting = 5482.27628953 -5420.83083248 entropy T*S EENTRO = 0.02423062 eigenvalues EBANDS = -592.63342920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48539835 eV energy without entropy = -90.50962896 energy(sigma->0) = -90.49347522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9074906E-01 (-0.1373390E-01) number of electron 50.0000033 magnetization augmentation part 2.0556175 magnetization Broyden mixing: rms(total) = 0.43981E-01 rms(broyden)= 0.43958E-01 rms(prec ) = 0.88037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 2.3645 1.1098 1.1098 1.4804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2800.27518369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04477325 PAW double counting = 5795.37966253 -5733.98865245 entropy T*S EENTRO = 0.02409209 eigenvalues EBANDS = -577.41860607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39464929 eV energy without entropy = -90.41874138 energy(sigma->0) = -90.40267999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5982019E-02 (-0.4830699E-02) number of electron 50.0000033 magnetization augmentation part 2.0447554 magnetization Broyden mixing: rms(total) = 0.33703E-01 rms(broyden)= 0.33687E-01 rms(prec ) = 0.57797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 2.1713 2.1713 0.8971 1.1089 1.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2808.86579053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40997751 PAW double counting = 5830.10510282 -5768.72850356 entropy T*S EENTRO = 0.02385618 eigenvalues EBANDS = -569.17257473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38866727 eV energy without entropy = -90.41252345 energy(sigma->0) = -90.39661933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3659547E-02 (-0.6905452E-03) number of electron 50.0000033 magnetization augmentation part 2.0474442 magnetization Broyden mixing: rms(total) = 0.13124E-01 rms(broyden)= 0.13121E-01 rms(prec ) = 0.34653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.6492 2.0940 1.0527 1.0527 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2809.65788243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35680030 PAW double counting = 5781.74519078 -5720.33678061 entropy T*S EENTRO = 0.02377782 eigenvalues EBANDS = -568.36269771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39232682 eV energy without entropy = -90.41610463 energy(sigma->0) = -90.40025276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3790619E-02 (-0.7015370E-03) number of electron 50.0000033 magnetization augmentation part 2.0508572 magnetization Broyden mixing: rms(total) = 0.12971E-01 rms(broyden)= 0.12963E-01 rms(prec ) = 0.24313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.7049 2.7049 1.1685 1.1685 0.9822 1.0513 1.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2812.44201768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43795132 PAW double counting = 5779.88802832 -5718.46634317 entropy T*S EENTRO = 0.02362594 eigenvalues EBANDS = -565.67662720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39611744 eV energy without entropy = -90.41974337 energy(sigma->0) = -90.40399275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) :-0.3845467E-02 (-0.1681390E-03) number of electron 50.0000033 magnetization augmentation part 2.0497508 magnetization Broyden mixing: rms(total) = 0.85644E-02 rms(broyden)= 0.85625E-02 rms(prec ) = 0.15179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6557 3.4737 2.4764 2.1068 0.9324 1.0784 1.0784 1.0499 1.0499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2813.62897263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43108848 PAW double counting = 5759.57340869 -5698.14607666 entropy T*S EENTRO = 0.02358272 eigenvalues EBANDS = -564.49225855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39996290 eV energy without entropy = -90.42354562 energy(sigma->0) = -90.40782381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3157139E-02 (-0.1247191E-03) number of electron 50.0000033 magnetization augmentation part 2.0482726 magnetization Broyden mixing: rms(total) = 0.60477E-02 rms(broyden)= 0.60457E-02 rms(prec ) = 0.93596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7234 4.3484 2.4751 2.4751 0.9818 0.9818 1.1621 1.1621 1.0510 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.05024958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47536406 PAW double counting = 5775.29879142 -5713.87289106 entropy T*S EENTRO = 0.02348049 eigenvalues EBANDS = -563.11688042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40312004 eV energy without entropy = -90.42660054 energy(sigma->0) = -90.41094687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2232425E-02 (-0.3947728E-04) number of electron 50.0000033 magnetization augmentation part 2.0479762 magnetization Broyden mixing: rms(total) = 0.34316E-02 rms(broyden)= 0.34308E-02 rms(prec ) = 0.55086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8381 5.5092 2.6520 2.4079 1.6225 1.0382 1.0382 1.1009 1.1009 0.9555 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.48443612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48167019 PAW double counting = 5774.59361306 -5713.16918675 entropy T*S EENTRO = 0.02345222 eigenvalues EBANDS = -562.68973010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40535247 eV energy without entropy = -90.42880469 energy(sigma->0) = -90.41316987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1378356E-02 (-0.4482061E-04) number of electron 50.0000033 magnetization augmentation part 2.0494721 magnetization Broyden mixing: rms(total) = 0.27984E-02 rms(broyden)= 0.27959E-02 rms(prec ) = 0.40163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8595 5.8481 2.8468 2.5866 1.0405 1.0405 1.5439 1.3581 1.1522 1.1522 0.9606 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.34331984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46348757 PAW double counting = 5768.79523289 -5707.36761097 entropy T*S EENTRO = 0.02345282 eigenvalues EBANDS = -562.81723833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40673082 eV energy without entropy = -90.43018364 energy(sigma->0) = -90.41454843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.7839567E-03 (-0.1454898E-04) number of electron 50.0000033 magnetization augmentation part 2.0489573 magnetization Broyden mixing: rms(total) = 0.11500E-02 rms(broyden)= 0.11491E-02 rms(prec ) = 0.16400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8986 6.4223 2.9990 2.3606 2.3606 1.0485 1.0485 1.3515 1.1318 1.1318 1.1533 0.9424 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.44674400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46654754 PAW double counting = 5772.48240063 -5711.05652169 entropy T*S EENTRO = 0.02344698 eigenvalues EBANDS = -562.71590928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40751478 eV energy without entropy = -90.43096176 energy(sigma->0) = -90.41533044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2823716E-03 (-0.6551513E-05) number of electron 50.0000033 magnetization augmentation part 2.0487828 magnetization Broyden mixing: rms(total) = 0.11264E-02 rms(broyden)= 0.11258E-02 rms(prec ) = 0.14894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9341 6.9890 3.6498 2.5377 2.2301 1.0490 1.0490 1.4392 1.1024 1.1024 1.0767 1.0767 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.39603060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46309137 PAW double counting = 5772.37838280 -5710.95231850 entropy T*S EENTRO = 0.02342516 eigenvalues EBANDS = -562.76361242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40779715 eV energy without entropy = -90.43122231 energy(sigma->0) = -90.41560554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9218368E-04 (-0.8895776E-06) number of electron 50.0000033 magnetization augmentation part 2.0488406 magnetization Broyden mixing: rms(total) = 0.56070E-03 rms(broyden)= 0.56064E-03 rms(prec ) = 0.77713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 7.2161 3.8709 2.5211 2.2728 1.0619 1.0619 1.4542 1.3022 1.3022 1.1288 1.1288 1.0438 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.38866815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46280698 PAW double counting = 5772.43225186 -5711.00594880 entropy T*S EENTRO = 0.02342443 eigenvalues EBANDS = -562.77102069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40788934 eV energy without entropy = -90.43131376 energy(sigma->0) = -90.41569748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.7118870E-04 (-0.2599471E-05) number of electron 50.0000033 magnetization augmentation part 2.0490533 magnetization Broyden mixing: rms(total) = 0.63432E-03 rms(broyden)= 0.63351E-03 rms(prec ) = 0.82103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9659 7.4107 4.3104 2.5960 2.5960 1.5986 1.5986 1.0987 1.0987 1.0978 1.0978 1.1237 1.1237 0.9479 0.9479 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.36527148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46172907 PAW double counting = 5771.79566111 -5710.36894169 entropy T*S EENTRO = 0.02342587 eigenvalues EBANDS = -562.79382844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40796052 eV energy without entropy = -90.43138639 energy(sigma->0) = -90.41576915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3433435E-04 (-0.5328807E-06) number of electron 50.0000033 magnetization augmentation part 2.0489995 magnetization Broyden mixing: rms(total) = 0.23578E-03 rms(broyden)= 0.23570E-03 rms(prec ) = 0.30752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9563 7.6426 4.7273 2.7940 2.4431 1.9644 1.1420 1.1420 1.3385 1.0753 1.0753 1.1181 1.1181 1.0006 1.0006 0.8596 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.37210695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46225129 PAW double counting = 5772.16616013 -5710.73971813 entropy T*S EENTRO = 0.02342400 eigenvalues EBANDS = -562.78727024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40799486 eV energy without entropy = -90.43141886 energy(sigma->0) = -90.41580286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6359855E-05 (-0.4479156E-06) number of electron 50.0000033 magnetization augmentation part 2.0489995 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.20411385 -Hartree energ DENC = -2815.37743889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46258783 PAW double counting = 5772.32709744 -5710.90074002 entropy T*S EENTRO = 0.02342435 eigenvalues EBANDS = -562.78219696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40800122 eV energy without entropy = -90.43142557 energy(sigma->0) = -90.41580933 -------------------------------------------------------------------------------------------------------- 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 -79.7147 2 -79.6437 3 -79.6483 4 -79.6702 5 -93.1059 6 -93.0718 7 -92.9788 8 -92.7131 9 -39.6458 10 -39.6214 11 -39.5989 12 -39.5890 13 -39.5345 14 -39.5747 15 -39.6863 16 -39.7323 17 -39.6680 18 -44.0816 E-fermi : -5.7662 XC(G=0): -2.6702 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2453 2.00000 2 -24.0266 2.00000 3 -23.6613 2.00000 4 -23.3518 2.00000 5 -14.1511 2.00000 6 -13.4137 2.00000 7 -12.6097 2.00000 8 -11.6556 2.00000 9 -10.4740 2.00000 10 -9.7796 2.00000 11 -9.4616 2.00000 12 -9.1387 2.00000 13 -8.9866 2.00000 14 -8.7334 2.00000 15 -8.3394 2.00000 16 -8.0989 2.00000 17 -7.9166 2.00000 18 -7.7077 2.00000 19 -7.2414 2.00000 20 -6.8232 2.00000 21 -6.7045 2.00000 22 -6.4555 2.00001 23 -6.4138 2.00005 24 -6.0740 2.05174 25 -5.9127 1.94129 26 -0.1218 0.00000 27 0.1763 0.00000 28 0.5936 0.00000 29 0.6688 0.00000 30 0.6950 0.00000 31 1.0925 0.00000 32 1.4954 0.00000 33 1.5871 0.00000 34 1.6547 0.00000 35 1.6925 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2458 2.00000 2 -24.0271 2.00000 3 -23.6619 2.00000 4 -23.3522 2.00000 5 -14.1513 2.00000 6 -13.4140 2.00000 7 -12.6101 2.00000 8 -11.6562 2.00000 9 -10.4730 2.00000 10 -9.7804 2.00000 11 -9.4638 2.00000 12 -9.1379 2.00000 13 -8.9867 2.00000 14 -8.7344 2.00000 15 -8.3401 2.00000 16 -8.0991 2.00000 17 -7.9174 2.00000 18 -7.7079 2.00000 19 -7.2425 2.00000 20 -6.8244 2.00000 21 -6.7057 2.00000 22 -6.4562 2.00001 23 -6.4170 2.00004 24 -6.0669 2.05497 25 -5.9203 1.96411 26 0.0004 0.00000 27 0.2708 0.00000 28 0.5265 0.00000 29 0.6339 0.00000 30 0.7623 0.00000 31 0.9423 0.00000 32 1.1924 0.00000 33 1.4943 0.00000 34 1.6718 0.00000 35 1.8153 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 ----------------------------------------------------------------------------------------------- -.313E+02 0.153E+03 0.585E+02 0.319E+02 -.165E+03 -.658E+02 -.619E+00 0.117E+02 0.730E+01 -.460E-04 -.652E-03 -.243E-03 -.228E+02 -.431E+02 0.125E+03 0.856E+01 0.396E+02 -.136E+03 0.143E+02 0.335E+01 0.113E+02 -.460E-03 -.357E-04 -.306E-03 0.448E+02 0.751E+02 -.144E+03 -.389E+02 -.806E+02 0.157E+03 -.592E+01 0.552E+01 -.135E+02 -.316E-03 -.168E-03 0.214E-03 0.870E+01 -.183E+03 -.218E+02 0.170E+02 0.206E+03 0.395E+02 -.256E+02 -.222E+02 -.175E+02 -.287E-03 0.311E-03 -.195E-03 0.934E+02 0.145E+03 0.284E+01 -.958E+02 -.148E+03 -.295E+01 0.232E+01 0.260E+01 0.211E-01 0.935E-04 0.170E-03 0.134E-03 -.155E+03 0.669E+02 0.274E+02 0.159E+03 -.678E+02 -.273E+02 -.374E+01 0.926E+00 0.132E-01 -.424E-03 0.169E-03 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--------------------------------------------------- free energy TOTEN = -90.4080012190 eV energy without entropy= -90.4314255666 energy(sigma->0) = -90.41580933 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.223 2 1.234 2.977 0.005 4.216 3 1.234 2.980 0.005 4.219 4 1.245 2.949 0.011 4.204 5 0.669 0.959 0.314 1.942 6 0.670 0.962 0.314 1.945 7 0.674 0.958 0.299 1.931 8 0.688 0.982 0.205 1.876 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.76 1.16 26.09 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): 159.677 User time (sec): 158.329 System time (sec): 1.348 Elapsed time (sec): 159.825 Maximum memory used (kb): 885096. Average memory used (kb): N/A Minor page faults: 168414 Major page faults: 0 Voluntary context switches: 3937