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 20:38:09 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 0.241 0.475- 6 1.63 5 1.64 2 0.564 0.471 0.369- 6 1.65 8 1.67 3 0.331 0.374 0.659- 5 1.60 7 1.66 4 0.290 0.646 0.619- 18 0.88 7 1.72 5 0.328 0.247 0.561- 9 1.48 10 1.49 3 1.60 1 1.64 6 0.603 0.324 0.434- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.269 0.513 0.725- 14 1.46 13 1.47 3 1.66 4 1.72 8 0.522 0.632 0.380- 16 1.45 17 1.48 2 1.67 15 1.68 9 0.320 0.125 0.644- 5 1.48 10 0.214 0.258 0.466- 5 1.49 11 0.673 0.246 0.330- 6 1.48 12 0.687 0.345 0.555- 6 1.49 13 0.124 0.493 0.738- 7 1.47 14 0.342 0.536 0.848- 7 1.46 15 0.379 0.713 0.343- 8 1.68 16 0.598 0.701 0.278- 8 1.45 17 0.566 0.687 0.510- 8 1.48 18 0.331 0.723 0.601- 4 0.88 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) 0.467993140 0.241088830 0.474826520 0.564197140 0.470570390 0.369436940 0.331400580 0.373758620 0.658579360 0.290318530 0.646486850 0.618614800 0.328366560 0.247154590 0.560607890 0.603010670 0.323705070 0.434030460 0.268712610 0.512725850 0.724756880 0.521507540 0.632031710 0.379594670 0.319917060 0.124760520 0.643916700 0.214443050 0.257629510 0.465872670 0.673335160 0.245896740 0.329551990 0.687248870 0.344747780 0.554589930 0.123566810 0.492500900 0.737573840 0.341960340 0.535735220 0.848375300 0.379344730 0.713089310 0.342630520 0.598148150 0.700937410 0.277581780 0.565696730 0.686815940 0.509737860 0.330918480 0.722882740 0.600779900 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) 0.46799314 0.24108883 0.47482652 0.56419714 0.47057039 0.36943694 0.33140058 0.37375862 0.65857936 0.29031853 0.64648685 0.61861480 0.32836656 0.24715459 0.56060789 0.60301067 0.32370507 0.43403046 0.26871261 0.51272585 0.72475688 0.52150754 0.63203171 0.37959467 0.31991706 0.12476052 0.64391670 0.21444305 0.25762951 0.46587267 0.67333516 0.24589674 0.32955199 0.68724887 0.34474778 0.55458993 0.12356681 0.49250090 0.73757384 0.34196034 0.53573522 0.84837530 0.37934473 0.71308931 0.34263052 0.59814815 0.70093741 0.27758178 0.56569673 0.68681594 0.50973786 0.33091848 0.72288274 0.60077990 position of ions in cartesian coordinates (Angst): 4.67993140 2.41088830 4.74826520 5.64197140 4.70570390 3.69436940 3.31400580 3.73758620 6.58579360 2.90318530 6.46486850 6.18614800 3.28366560 2.47154590 5.60607890 6.03010670 3.23705070 4.34030460 2.68712610 5.12725850 7.24756880 5.21507540 6.32031710 3.79594670 3.19917060 1.24760520 6.43916700 2.14443050 2.57629510 4.65872670 6.73335160 2.45896740 3.29551990 6.87248870 3.44747780 5.54589930 1.23566810 4.92500900 7.37573840 3.41960340 5.35735220 8.48375300 3.79344730 7.13089310 3.42630520 5.98148150 7.00937410 2.77581780 5.65696730 6.86815940 5.09737860 3.30918480 7.22882740 6.00779900 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4057 (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) : 0.3677350E+03 (-0.1430455E+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 = 874.35761483 -Hartree energ DENC = -2667.13238664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84115051 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00449454 eigenvalues EBANDS = -272.05167031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.73503184 eV energy without entropy = 367.73952638 energy(sigma->0) = 367.73653002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3632315E+03 (-0.3504407E+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 = 874.35761483 -Hartree energ DENC = -2667.13238664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84115051 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00179056 eigenvalues EBANDS = -635.28940948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.50357777 eV energy without entropy = 4.50178721 energy(sigma->0) = 4.50298091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9940976E+02 (-0.9905938E+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 = 874.35761483 -Hartree energ DENC = -2667.13238664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84115051 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01195809 eigenvalues EBANDS = -734.70934109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.90618631 eV energy without entropy = -94.91814440 energy(sigma->0) = -94.91017234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4481412E+01 (-0.4470022E+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 = 874.35761483 -Hartree energ DENC = -2667.13238664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84115051 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159682 eigenvalues EBANDS = -739.19039167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.38759816 eV energy without entropy = -99.39919498 energy(sigma->0) = -99.39146377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9344826E-01 (-0.9341149E-01) number of electron 50.0000055 magnetization augmentation part 2.7237282 magnetization Broyden mixing: rms(total) = 0.22338E+01 rms(broyden)= 0.22327E+01 rms(prec ) = 0.27565E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2667.13238664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84115051 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -739.28383976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.48104643 eV energy without entropy = -99.49264307 energy(sigma->0) = -99.48491197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.9001568E+01 (-0.3218098E+01) number of electron 50.0000049 magnetization augmentation part 2.1503402 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2771.53052008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69802266 PAW double counting = 3081.39160429 -3019.85806890 entropy T*S EENTRO = 0.03030885 eigenvalues EBANDS = -631.20359169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47947885 eV energy without entropy = -90.50978769 energy(sigma->0) = -90.48958180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8038301E+00 (-0.1875209E+00) number of electron 50.0000047 magnetization augmentation part 2.0588554 magnetization Broyden mixing: rms(total) = 0.48472E+00 rms(broyden)= 0.48465E+00 rms(prec ) = 0.59196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 1.1548 1.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2797.03810516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74578233 PAW double counting = 4663.73564461 -4602.33845646 entropy T*S EENTRO = 0.03058060 eigenvalues EBANDS = -606.80386068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67564873 eV energy without entropy = -89.70622933 energy(sigma->0) = -89.68584226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3770626E+00 (-0.5529721E-01) number of electron 50.0000048 magnetization augmentation part 2.0818797 magnetization Broyden mixing: rms(total) = 0.17671E+00 rms(broyden)= 0.17670E+00 rms(prec ) = 0.23846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.1750 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2811.32369785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93572085 PAW double counting = 5327.71514421 -5266.33386765 entropy T*S EENTRO = 0.02914162 eigenvalues EBANDS = -593.31379337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.29858617 eV energy without entropy = -89.32772779 energy(sigma->0) = -89.30830004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9174200E-01 (-0.1403277E-01) number of electron 50.0000048 magnetization augmentation part 2.0831102 magnetization Broyden mixing: rms(total) = 0.43892E-01 rms(broyden)= 0.43869E-01 rms(prec ) = 0.86298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 2.3594 1.0886 1.0886 1.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2827.77031533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99497549 PAW double counting = 5619.50939629 -5558.19713521 entropy T*S EENTRO = 0.02973909 eigenvalues EBANDS = -577.76627052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20684417 eV energy without entropy = -89.23658326 energy(sigma->0) = -89.21675720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.6858666E-02 (-0.3076637E-02) number of electron 50.0000048 magnetization augmentation part 2.0760817 magnetization Broyden mixing: rms(total) = 0.28685E-01 rms(broyden)= 0.28673E-01 rms(prec ) = 0.54601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.2072 2.2072 1.0940 1.0940 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2835.12740298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31260733 PAW double counting = 5649.83000057 -5588.52983737 entropy T*S EENTRO = 0.02939600 eigenvalues EBANDS = -570.70751507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19998550 eV energy without entropy = -89.22938150 energy(sigma->0) = -89.20978417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3186311E-02 (-0.4430794E-03) number of electron 50.0000048 magnetization augmentation part 2.0775892 magnetization Broyden mixing: rms(total) = 0.11528E-01 rms(broyden)= 0.11526E-01 rms(prec ) = 0.32204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 2.4677 2.4677 1.1623 1.1623 0.9287 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2837.45126607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33049387 PAW double counting = 5610.61385472 -5549.28943169 entropy T*S EENTRO = 0.02950919 eigenvalues EBANDS = -568.42909785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20317181 eV energy without entropy = -89.23268100 energy(sigma->0) = -89.21300821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3791310E-02 (-0.3509119E-03) number of electron 50.0000048 magnetization augmentation part 2.0799411 magnetization Broyden mixing: rms(total) = 0.11771E-01 rms(broyden)= 0.11768E-01 rms(prec ) = 0.22749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 2.6683 2.5303 0.8916 1.1344 1.1344 1.1356 1.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2839.76374999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37798630 PAW double counting = 5596.36984514 -5535.02980978 entropy T*S EENTRO = 0.02957149 eigenvalues EBANDS = -566.18357231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20696312 eV energy without entropy = -89.23653461 energy(sigma->0) = -89.21682029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 747 total energy-change (2. order) :-0.3512284E-02 (-0.2603572E-03) number of electron 50.0000048 magnetization augmentation part 2.0767735 magnetization Broyden mixing: rms(total) = 0.71716E-02 rms(broyden)= 0.71659E-02 rms(prec ) = 0.14291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6318 3.4406 2.5987 1.9447 0.9156 1.0507 1.0507 1.0266 1.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2841.53415305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41926908 PAW double counting = 5597.80793800 -5536.46882028 entropy T*S EENTRO = 0.02954508 eigenvalues EBANDS = -564.45702027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21047541 eV energy without entropy = -89.24002049 energy(sigma->0) = -89.22032377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2402828E-02 (-0.9475121E-04) number of electron 50.0000048 magnetization augmentation part 2.0777186 magnetization Broyden mixing: rms(total) = 0.53879E-02 rms(broyden)= 0.53870E-02 rms(prec ) = 0.90242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 3.8535 2.5950 2.1532 1.1316 1.1316 0.9259 0.9259 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.34846330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42095614 PAW double counting = 5593.23630821 -5531.88949378 entropy T*S EENTRO = 0.02958598 eigenvalues EBANDS = -563.65453750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21287824 eV energy without entropy = -89.24246421 energy(sigma->0) = -89.22274023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1772858E-02 (-0.5548984E-04) number of electron 50.0000048 magnetization augmentation part 2.0783537 magnetization Broyden mixing: rms(total) = 0.23853E-02 rms(broyden)= 0.23815E-02 rms(prec ) = 0.51837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7424 5.0619 2.5930 2.2394 1.3935 1.1430 1.1430 0.9418 0.9418 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.66114733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42465919 PAW double counting = 5594.14022558 -5532.79461964 entropy T*S EENTRO = 0.02953811 eigenvalues EBANDS = -563.34607303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21465109 eV energy without entropy = -89.24418920 energy(sigma->0) = -89.22449713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1572701E-02 (-0.1555651E-04) number of electron 50.0000048 magnetization augmentation part 2.0781530 magnetization Broyden mixing: rms(total) = 0.21031E-02 rms(broyden)= 0.21023E-02 rms(prec ) = 0.35199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7851 5.5976 2.5971 2.5971 1.6105 0.9034 1.0627 1.0627 1.1168 1.1168 0.9858 0.9858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.88465471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42378915 PAW double counting = 5595.42427795 -5534.07966914 entropy T*S EENTRO = 0.02948986 eigenvalues EBANDS = -563.12222293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21622380 eV energy without entropy = -89.24571365 energy(sigma->0) = -89.22605375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.9233583E-03 (-0.1149287E-04) number of electron 50.0000048 magnetization augmentation part 2.0782490 magnetization Broyden mixing: rms(total) = 0.89744E-03 rms(broyden)= 0.89662E-03 rms(prec ) = 0.16417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8946 6.6342 3.1412 2.5421 2.0569 1.1385 1.1385 1.1979 0.9999 0.9999 0.9191 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.93483947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42157324 PAW double counting = 5596.81332182 -5535.46912834 entropy T*S EENTRO = 0.02949716 eigenvalues EBANDS = -563.07033760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21714715 eV energy without entropy = -89.24664431 energy(sigma->0) = -89.22697954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3852871E-03 (-0.4298533E-05) number of electron 50.0000048 magnetization augmentation part 2.0783806 magnetization Broyden mixing: rms(total) = 0.89753E-03 rms(broyden)= 0.89725E-03 rms(prec ) = 0.12588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9023 6.9391 3.4692 2.4970 2.2357 1.3603 1.1300 1.1300 0.9294 0.9294 1.0702 1.0702 0.9848 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.86875522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41667998 PAW double counting = 5596.42750955 -5535.08301690 entropy T*S EENTRO = 0.02950025 eigenvalues EBANDS = -563.13221613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21753244 eV energy without entropy = -89.24703269 energy(sigma->0) = -89.22736586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1347538E-03 (-0.9511935E-06) number of electron 50.0000048 magnetization augmentation part 2.0783613 magnetization Broyden mixing: rms(total) = 0.42184E-03 rms(broyden)= 0.42178E-03 rms(prec ) = 0.63454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9624 7.3785 3.9397 2.4533 2.4533 1.7458 0.9908 0.9908 1.1672 1.1672 1.1515 1.1515 0.9529 0.9655 0.9655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.86889456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41658711 PAW double counting = 5596.65139347 -5535.30679920 entropy T*S EENTRO = 0.02949177 eigenvalues EBANDS = -563.13221181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21766719 eV energy without entropy = -89.24715897 energy(sigma->0) = -89.22749779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.9604802E-04 (-0.2245702E-05) number of electron 50.0000048 magnetization augmentation part 2.0781848 magnetization Broyden mixing: rms(total) = 0.53115E-03 rms(broyden)= 0.53072E-03 rms(prec ) = 0.68240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 7.3877 4.0290 2.4818 2.4818 1.7495 1.3036 1.3036 0.9933 0.9933 1.1707 1.1707 1.0553 0.9377 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.87376987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41757802 PAW double counting = 5597.06012836 -5535.71579893 entropy T*S EENTRO = 0.02948414 eigenvalues EBANDS = -563.12815098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21776324 eV energy without entropy = -89.24724738 energy(sigma->0) = -89.22759129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1851340E-04 (-0.5326995E-06) number of electron 50.0000048 magnetization augmentation part 2.0782394 magnetization Broyden mixing: rms(total) = 0.14585E-03 rms(broyden)= 0.14545E-03 rms(prec ) = 0.21775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9745 7.6947 4.6161 2.6031 2.6031 1.9943 1.2563 1.2563 1.4805 0.9937 0.9937 1.1462 1.1462 0.9830 0.9830 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.86285053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41700909 PAW double counting = 5596.66332765 -5535.31890900 entropy T*S EENTRO = 0.02948938 eigenvalues EBANDS = -563.13861436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21778176 eV energy without entropy = -89.24727113 energy(sigma->0) = -89.22761155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1244421E-04 (-0.3129452E-06) number of electron 50.0000048 magnetization augmentation part 2.0782362 magnetization Broyden mixing: rms(total) = 0.19066E-03 rms(broyden)= 0.19058E-03 rms(prec ) = 0.24570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9341 7.8368 4.7669 2.8059 2.4511 2.1693 1.5997 1.1279 1.1279 0.9893 0.9893 1.1059 1.1059 1.0616 1.0616 0.9134 0.9134 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.86820750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41734318 PAW double counting = 5596.67662620 -5535.33223371 entropy T*S EENTRO = 0.02948651 eigenvalues EBANDS = -563.13357492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21779420 eV energy without entropy = -89.24728071 energy(sigma->0) = -89.22762304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3333491E-05 (-0.5884806E-07) number of electron 50.0000048 magnetization augmentation part 2.0782362 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.35761483 -Hartree energ DENC = -2842.86952292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41743987 PAW double counting = 5596.65557796 -5535.31119549 entropy T*S EENTRO = 0.02948506 eigenvalues EBANDS = -563.13234804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21779753 eV energy without entropy = -89.24728260 energy(sigma->0) = -89.22762589 -------------------------------------------------------------------------------------------------------- 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 -79.6967 2 -79.7421 3 -79.8376 4 -79.3911 5 -93.0772 6 -93.1276 7 -93.3677 8 -92.9075 9 -39.7012 10 -39.6720 11 -39.7031 12 -39.6418 13 -39.9364 14 -39.9549 15 -39.1557 16 -39.5195 17 -39.7245 18 -45.2996 E-fermi : -5.7457 XC(G=0): -2.6549 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.9512 2.00000 3 -23.7204 2.00000 4 -23.3790 2.00000 5 -14.3116 2.00000 6 -13.6656 2.00000 7 -12.8179 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-.823E+01 0.212E+02 0.168E+02 0.625E-03 0.121E-02 0.473E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67993 2.41089 4.74827 -0.075107 -0.206346 -0.042237 5.64197 4.70570 3.69437 -0.815271 0.665549 -0.000682 3.31401 3.73759 6.58579 -0.202562 1.555507 0.945464 2.90319 6.46487 6.18615 -3.511524 -6.971821 2.018606 3.28367 2.47155 5.60608 0.014596 -0.792407 -0.623195 6.03011 3.23705 4.34030 -0.062935 0.358328 -0.086398 2.68713 5.12726 7.24757 0.770757 1.522646 -1.994312 5.21508 6.32032 3.79595 -0.812102 0.873713 -0.358549 3.19917 1.24761 6.43917 -0.005842 -0.139562 -0.009692 2.14443 2.57630 4.65873 -0.064800 -0.033793 -0.070413 6.73335 2.45897 3.29552 0.031718 -0.007192 -0.058162 6.87249 3.44748 5.54590 0.038307 0.015164 0.055269 1.23567 4.92501 7.37574 -0.209984 0.079559 0.068753 3.41960 5.35735 8.48375 0.158924 0.074811 0.516329 3.79345 7.13089 3.42631 1.190066 -1.751767 0.577059 5.98148 7.00937 2.77582 0.713632 0.138965 -0.600084 5.65697 6.86816 5.09738 -0.034387 -0.092495 0.303452 3.30918 7.22883 6.00780 2.876515 4.711141 -0.641211 ----------------------------------------------------------------------------------- total drift: 0.008155 -0.011416 0.027669 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2177975335 eV energy without entropy= -89.2472825972 energy(sigma->0) = -89.22762589 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.979 0.005 4.220 2 1.232 2.959 0.004 4.196 3 1.234 2.989 0.005 4.228 4 1.223 3.012 0.009 4.244 5 0.674 0.980 0.329 1.984 6 0.672 0.956 0.307 1.936 7 0.667 0.916 0.273 1.856 8 0.676 0.939 0.189 1.804 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.156 0.001 0.000 0.156 15 0.132 0.000 0.000 0.132 16 0.156 0.001 0.000 0.157 17 0.152 0.001 0.000 0.153 18 0.180 0.009 0.001 0.190 -------------------------------------------------- tot 9.16 15.75 1.12 26.02 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 164.278 User time (sec): 163.227 System time (sec): 1.052 Elapsed time (sec): 164.657 Maximum memory used (kb): 889696. Average memory used (kb): N/A Minor page faults: 167724 Major page faults: 0 Voluntary context switches: 4948