vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:24:27 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 0.472 0.214 0.495- 5 1.64 6 1.64 2 0.571 0.450 0.407- 6 1.64 8 1.65 3 0.323 0.350 0.674- 7 1.64 5 1.65 4 0.375 0.580 0.541- 8 1.64 7 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.301 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.334 0.098 0.673- 5 1.48 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.48 12 0.706 0.294 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.359 0.567 0.798- 7 1.49 15 0.314 0.917 0.435- 18 0.75 16 0.476 0.672 0.330- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.278 0.859 0.465- 15 0.75 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) 0.472408780 0.213933060 0.494654470 0.570535760 0.450202380 0.407299320 0.322770480 0.350481740 0.674355660 0.375125610 0.580416720 0.541483640 0.333326890 0.214722300 0.581637320 0.606736830 0.294977480 0.446087050 0.300528560 0.513111320 0.672175550 0.511867160 0.597120870 0.452471050 0.334099820 0.097805220 0.672846690 0.219147280 0.210096330 0.486169920 0.658867720 0.228481740 0.323997500 0.706406190 0.293559520 0.556976640 0.155843540 0.544589330 0.659607910 0.359304870 0.566955620 0.797681530 0.314481140 0.917324860 0.434953150 0.475808640 0.672330990 0.329755740 0.615143350 0.667409330 0.533748700 0.277683550 0.858999120 0.465155800 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) 0.47240878 0.21393306 0.49465447 0.57053576 0.45020238 0.40729932 0.32277048 0.35048174 0.67435566 0.37512561 0.58041672 0.54148364 0.33332689 0.21472230 0.58163732 0.60673683 0.29497748 0.44608705 0.30052856 0.51311132 0.67217555 0.51186716 0.59712087 0.45247105 0.33409982 0.09780522 0.67284669 0.21914728 0.21009633 0.48616992 0.65886772 0.22848174 0.32399750 0.70640619 0.29355952 0.55697664 0.15584354 0.54458933 0.65960791 0.35930487 0.56695562 0.79768153 0.31448114 0.91732486 0.43495315 0.47580864 0.67233099 0.32975574 0.61514335 0.66740933 0.53374870 0.27768355 0.85899912 0.46515580 position of ions in cartesian coordinates (Angst): 4.72408780 2.13933060 4.94654470 5.70535760 4.50202380 4.07299320 3.22770480 3.50481740 6.74355660 3.75125610 5.80416720 5.41483640 3.33326890 2.14722300 5.81637320 6.06736830 2.94977480 4.46087050 3.00528560 5.13111320 6.72175550 5.11867160 5.97120870 4.52471050 3.34099820 0.97805220 6.72846690 2.19147280 2.10096330 4.86169920 6.58867720 2.28481740 3.23997500 7.06406190 2.93559520 5.56976640 1.55843540 5.44589330 6.59607910 3.59304870 5.66955620 7.97681530 3.14481140 9.17324860 4.34953150 4.75808640 6.72330990 3.29755740 6.15143350 6.67409330 5.33748700 2.77683550 8.58999120 4.65155800 -------------------------------------------------------------------------------------------------------- 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 1351 Maximum index for augmentation-charges 4069 (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) : 0.3741602E+03 (-0.1428163E+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 = 1068.73894276 -Hartree energ DENC = -2859.98042737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05463089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02034312 eigenvalues EBANDS = -267.39809371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.16021369 eV energy without entropy = 374.13987057 energy(sigma->0) = 374.15343265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708668E+03 (-0.3582241E+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 = 1068.73894276 -Hartree energ DENC = -2859.98042737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05463089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145369 eigenvalues EBANDS = -638.24601541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29340255 eV energy without entropy = 3.29194887 energy(sigma->0) = 3.29291799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000635E+03 (-0.9973561E+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 = 1068.73894276 -Hartree energ DENC = -2859.98042737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05463089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01422641 eigenvalues EBANDS = -738.32226443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77007375 eV energy without entropy = -96.78430015 energy(sigma->0) = -96.77481588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4516104E+01 (-0.4505550E+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 = 1068.73894276 -Hartree energ DENC = -2859.98042737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05463089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01752362 eigenvalues EBANDS = -742.84166551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28617761 eV energy without entropy = -101.30370123 energy(sigma->0) = -101.29201882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8839507E-01 (-0.8835786E-01) number of electron 49.9999980 magnetization augmentation part 2.7036104 magnetization Broyden mixing: rms(total) = 0.22727E+01 rms(broyden)= 0.22718E+01 rms(prec ) = 0.27764E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -2859.98042737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05463089 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01718604 eigenvalues EBANDS = -742.92972301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37457268 eV energy without entropy = -101.39175873 energy(sigma->0) = -101.38030136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8692004E+01 (-0.3102680E+01) number of electron 49.9999980 magnetization augmentation part 2.1346163 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01 rms(prec ) = 0.13238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -2962.18374981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90413874 PAW double counting = 3159.31514768 -3097.71326555 entropy T*S EENTRO = 0.01769300 eigenvalues EBANDS = -637.39662632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68256829 eV energy without entropy = -92.70026129 energy(sigma->0) = -92.68846596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8709572E+00 (-0.1718996E+00) number of electron 49.9999981 magnetization augmentation part 2.0486438 magnetization Broyden mixing: rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00 rms(prec ) = 0.58316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1140 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -2988.62451651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09159019 PAW double counting = 4879.92642557 -4818.45164791 entropy T*S EENTRO = 0.01545487 eigenvalues EBANDS = -612.14301127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81161110 eV energy without entropy = -91.82706597 energy(sigma->0) = -91.81676273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759570E+00 (-0.5424672E-01) number of electron 49.9999981 magnetization augmentation part 2.0672302 magnetization Broyden mixing: rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00 rms(prec ) = 0.22156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1946 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3004.24934095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39795156 PAW double counting = 5651.71697902 -5590.25546145 entropy T*S EENTRO = 0.01406114 eigenvalues EBANDS = -597.43393734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43565407 eV energy without entropy = -91.44971521 energy(sigma->0) = -91.44034112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8125677E-01 (-0.1324128E-01) number of electron 49.9999982 magnetization augmentation part 2.0695569 magnetization Broyden mixing: rms(total) = 0.42212E-01 rms(broyden)= 0.42191E-01 rms(prec ) = 0.84937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 2.4312 1.0971 1.0971 1.6759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3019.97916311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40298378 PAW double counting = 5953.00095866 -5891.59256656 entropy T*S EENTRO = 0.01403054 eigenvalues EBANDS = -582.57473456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35439730 eV energy without entropy = -91.36842783 energy(sigma->0) = -91.35907414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8151975E-02 (-0.4432816E-02) number of electron 49.9999982 magnetization augmentation part 2.0588981 magnetization Broyden mixing: rms(total) = 0.30095E-01 rms(broyden)= 0.30083E-01 rms(prec ) = 0.52905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 2.4804 2.4804 0.9477 1.1597 1.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3029.78348910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78844140 PAW double counting = 5965.19365753 -5903.80037691 entropy T*S EENTRO = 0.01438191 eigenvalues EBANDS = -573.13295411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34624532 eV energy without entropy = -91.36062724 energy(sigma->0) = -91.35103929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4525463E-02 (-0.1254263E-02) number of electron 49.9999982 magnetization augmentation part 2.0661217 magnetization Broyden mixing: rms(total) = 0.13806E-01 rms(broyden)= 0.13798E-01 rms(prec ) = 0.29385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6600 2.8058 1.9483 1.9483 0.9456 1.1561 1.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3031.00877082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69827019 PAW double counting = 5886.79159349 -5825.35161520 entropy T*S EENTRO = 0.01431969 eigenvalues EBANDS = -571.86866209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35077078 eV energy without entropy = -91.36509047 energy(sigma->0) = -91.35554401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3110598E-02 (-0.2790954E-03) number of electron 49.9999982 magnetization augmentation part 2.0665076 magnetization Broyden mixing: rms(total) = 0.10889E-01 rms(broyden)= 0.10889E-01 rms(prec ) = 0.19032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7807 3.6064 2.5217 2.0665 1.1522 1.1522 0.9626 1.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3034.00513491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79706990 PAW double counting = 5903.44696234 -5842.00413451 entropy T*S EENTRO = 0.01429409 eigenvalues EBANDS = -568.97703226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35388138 eV energy without entropy = -91.36817547 energy(sigma->0) = -91.35864608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3569552E-02 (-0.1634827E-03) number of electron 49.9999982 magnetization augmentation part 2.0638655 magnetization Broyden mixing: rms(total) = 0.42032E-02 rms(broyden)= 0.41995E-02 rms(prec ) = 0.86248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 4.3477 2.5343 2.1968 1.4776 0.9534 1.0446 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3035.68124015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81679564 PAW double counting = 5904.99012876 -5843.54904228 entropy T*S EENTRO = 0.01434699 eigenvalues EBANDS = -567.32253385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35745093 eV energy without entropy = -91.37179793 energy(sigma->0) = -91.36223326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3384605E-02 (-0.6071584E-04) number of electron 49.9999982 magnetization augmentation part 2.0639255 magnetization Broyden mixing: rms(total) = 0.30087E-02 rms(broyden)= 0.30068E-02 rms(prec ) = 0.51484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9251 5.5483 2.6755 2.2962 1.5982 0.9254 1.0697 1.0697 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.19003812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81657975 PAW double counting = 5908.54587185 -5847.10491693 entropy T*S EENTRO = 0.01437564 eigenvalues EBANDS = -566.81680170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36083554 eV energy without entropy = -91.37521118 energy(sigma->0) = -91.36562742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1246041E-02 (-0.1155041E-04) number of electron 49.9999982 magnetization augmentation part 2.0635169 magnetization Broyden mixing: rms(total) = 0.29057E-02 rms(broyden)= 0.29054E-02 rms(prec ) = 0.42849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 6.0882 2.7570 2.1263 2.1263 0.9617 0.9617 1.1499 1.1499 1.2387 1.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.36079991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82019042 PAW double counting = 5909.84167847 -5848.40223717 entropy T*S EENTRO = 0.01436679 eigenvalues EBANDS = -566.64937414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36208158 eV energy without entropy = -91.37644837 energy(sigma->0) = -91.36687051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1421053E-02 (-0.3405805E-04) number of electron 49.9999982 magnetization augmentation part 2.0645284 magnetization Broyden mixing: rms(total) = 0.20317E-02 rms(broyden)= 0.20294E-02 rms(prec ) = 0.28078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0040 6.8375 3.2025 2.5372 1.9942 1.1582 1.1582 1.2015 0.9452 0.9452 1.0322 1.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.22717989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80728687 PAW double counting = 5903.80744728 -5842.36541650 entropy T*S EENTRO = 0.01433985 eigenvalues EBANDS = -566.77407419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36350263 eV energy without entropy = -91.37784248 energy(sigma->0) = -91.36828258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2616931E-03 (-0.4549742E-05) number of electron 49.9999982 magnetization augmentation part 2.0644132 magnetization Broyden mixing: rms(total) = 0.12738E-02 rms(broyden)= 0.12736E-02 rms(prec ) = 0.16901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9840 7.0625 3.3872 2.5633 2.1110 1.5621 1.0773 1.0773 1.1428 1.1428 0.9443 0.9443 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.26251139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80902452 PAW double counting = 5905.50072175 -5844.05947440 entropy T*S EENTRO = 0.01435211 eigenvalues EBANDS = -566.73997087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36376432 eV energy without entropy = -91.37811643 energy(sigma->0) = -91.36854836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2210020E-03 (-0.5020540E-05) number of electron 49.9999982 magnetization augmentation part 2.0643383 magnetization Broyden mixing: rms(total) = 0.99547E-03 rms(broyden)= 0.99466E-03 rms(prec ) = 0.12666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.2142 3.9450 2.4918 2.4918 1.7848 1.1447 1.1447 1.0588 1.0588 0.9137 0.9137 0.9506 0.9506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.23204301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80764380 PAW double counting = 5905.04052774 -5843.59908545 entropy T*S EENTRO = 0.01435959 eigenvalues EBANDS = -566.76948195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36398533 eV energy without entropy = -91.37834492 energy(sigma->0) = -91.36877186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1077425E-03 (-0.9421308E-06) number of electron 49.9999982 magnetization augmentation part 2.0642276 magnetization Broyden mixing: rms(total) = 0.51138E-03 rms(broyden)= 0.51129E-03 rms(prec ) = 0.67414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0387 7.6304 4.3809 2.7526 2.3471 1.9341 1.0256 1.0256 1.1794 1.1794 1.1563 1.1563 0.9216 0.9216 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.22641940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80769209 PAW double counting = 5905.50431277 -5844.06308249 entropy T*S EENTRO = 0.01435901 eigenvalues EBANDS = -566.77504902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36409307 eV energy without entropy = -91.37845208 energy(sigma->0) = -91.36887941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3730083E-04 (-0.1162088E-05) number of electron 49.9999982 magnetization augmentation part 2.0641052 magnetization Broyden mixing: rms(total) = 0.23543E-03 rms(broyden)= 0.23476E-03 rms(prec ) = 0.32312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0099 7.7246 4.5710 2.7262 2.4992 1.8965 0.9963 0.9963 1.2010 1.2010 1.3050 1.1726 1.1726 0.9275 0.9275 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.24078506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80881182 PAW double counting = 5905.90819848 -5844.46715563 entropy T*S EENTRO = 0.01435548 eigenvalues EBANDS = -566.76164943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36413037 eV energy without entropy = -91.37848585 energy(sigma->0) = -91.36891553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1718424E-04 (-0.2944522E-06) number of electron 49.9999982 magnetization augmentation part 2.0641234 magnetization Broyden mixing: rms(total) = 0.21930E-03 rms(broyden)= 0.21925E-03 rms(prec ) = 0.28107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0248 7.8941 4.8535 2.7278 2.7278 2.0701 1.7280 1.0084 1.0084 1.2178 1.2178 1.1233 1.1233 0.9278 0.9278 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.23198895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80829065 PAW double counting = 5905.66761064 -5844.22645766 entropy T*S EENTRO = 0.01435516 eigenvalues EBANDS = -566.77005135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36414755 eV energy without entropy = -91.37850272 energy(sigma->0) = -91.36893261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5377100E-05 (-0.9452190E-07) number of electron 49.9999982 magnetization augmentation part 2.0641234 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.73894276 -Hartree energ DENC = -3036.23143961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80827702 PAW double counting = 5905.65619722 -5844.21502593 entropy T*S EENTRO = 0.01435561 eigenvalues EBANDS = -566.77061122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36415293 eV energy without entropy = -91.37850854 energy(sigma->0) = -91.36893814 -------------------------------------------------------------------------------------------------------- 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 -79.7076 3 -79.7406 4 -79.7320 5 -93.1422 6 -93.1353 7 -93.1748 8 -93.1420 9 -39.6834 10 -39.6583 11 -39.6775 12 -39.6345 13 -39.7144 14 -39.7132 15 -40.4046 16 -39.6810 17 -39.6545 18 -40.4061 E-fermi : -5.7110 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.7983 2.00000 3 -23.7919 2.00000 4 -23.2445 2.00000 5 -14.3143 2.00000 6 -13.0883 2.00000 7 -13.0585 2.00000 8 -11.0837 2.00000 9 -10.2700 2.00000 10 -9.6415 2.00000 11 -9.3521 2.00000 12 -9.1942 2.00000 13 -9.1155 2.00000 14 -9.0738 2.00000 15 -8.7938 2.00000 16 -8.5321 2.00000 17 -8.1493 2.00000 18 -7.6610 2.00000 19 -7.5959 2.00000 20 -7.1876 2.00000 21 -6.9979 2.00000 22 -6.8528 2.00000 23 -6.2092 2.00241 24 -6.1695 2.00556 25 -5.8734 1.98621 26 0.1661 0.00000 27 0.3937 0.00000 28 0.5303 0.00000 29 0.5736 0.00000 30 0.7494 0.00000 31 1.2982 0.00000 32 1.4056 0.00000 33 1.4944 0.00000 34 1.5862 0.00000 35 1.7780 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3224 2.00000 2 -23.7987 2.00000 3 -23.7924 2.00000 4 -23.2450 2.00000 5 -14.3145 2.00000 6 -13.0888 2.00000 7 -13.0588 2.00000 8 -11.0842 2.00000 9 -10.2683 2.00000 10 -9.6438 2.00000 11 -9.3517 2.00000 12 -9.1955 2.00000 13 -9.1161 2.00000 14 -9.0742 2.00000 15 -8.7941 2.00000 16 -8.5325 2.00000 17 -8.1500 2.00000 18 -7.6614 2.00000 19 -7.5971 2.00000 20 -7.1889 2.00000 21 -6.9984 2.00000 22 -6.8538 2.00000 23 -6.2062 2.00257 24 -6.1702 2.00548 25 -5.8804 2.00225 26 0.2970 0.00000 27 0.3429 0.00000 28 0.5544 0.00000 29 0.6879 0.00000 30 0.7365 0.00000 31 0.9584 0.00000 32 1.4045 0.00000 33 1.5676 0.00000 34 1.6769 0.00000 35 1.6996 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3641529314 eV energy without entropy= -91.3785085435 energy(sigma->0) = -91.36893814 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.218 2 1.235 2.976 0.005 4.216 3 1.237 2.973 0.005 4.214 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.306 1.935 6 0.671 0.956 0.308 1.936 7 0.673 0.956 0.305 1.933 8 0.672 0.956 0.307 1.935 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 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): 158.122 User time (sec): 157.322 System time (sec): 0.800 Elapsed time (sec): 158.606 Maximum memory used (kb): 888028. Average memory used (kb): N/A Minor page faults: 157563 Major page faults: 0 Voluntary context switches: 3957