vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:00:41 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 0.473 0.213 0.495- 6 1.64 5 1.65 2 0.571 0.450 0.409- 8 1.64 6 1.65 3 0.323 0.351 0.673- 5 1.64 7 1.65 4 0.374 0.581 0.541- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.607 0.294 0.447- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.098 0.674- 5 1.49 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.707 0.292 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.360 0.567 0.797- 7 1.49 15 0.314 0.918 0.436- 18 0.75 16 0.477 0.672 0.329- 8 1.48 17 0.615 0.668 0.533- 8 1.49 18 0.277 0.859 0.464- 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) 0.472717110 0.212959390 0.494733000 0.570623310 0.450250640 0.408588660 0.322807040 0.350831020 0.673430530 0.374273360 0.581003290 0.541180640 0.333250520 0.214742450 0.581949650 0.606742140 0.294311830 0.446541050 0.300717560 0.514090050 0.671197110 0.512224040 0.596997490 0.452413380 0.334149150 0.098183150 0.674085630 0.219043730 0.209603700 0.486303540 0.658700710 0.228527860 0.323968180 0.706729500 0.292120820 0.557165590 0.155689810 0.545042530 0.659699070 0.359871880 0.567195490 0.797032230 0.313851420 0.917916630 0.435829380 0.476669590 0.671571480 0.329158980 0.615066430 0.667859490 0.533491820 0.276958890 0.859310590 0.464289230 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) 0.47271711 0.21295939 0.49473300 0.57062331 0.45025064 0.40858866 0.32280704 0.35083102 0.67343053 0.37427336 0.58100329 0.54118064 0.33325052 0.21474245 0.58194965 0.60674214 0.29431183 0.44654105 0.30071756 0.51409005 0.67119711 0.51222404 0.59699749 0.45241338 0.33414915 0.09818315 0.67408563 0.21904373 0.20960370 0.48630354 0.65870071 0.22852786 0.32396818 0.70672950 0.29212082 0.55716559 0.15568981 0.54504253 0.65969907 0.35987188 0.56719549 0.79703223 0.31385142 0.91791663 0.43582938 0.47666959 0.67157148 0.32915898 0.61506643 0.66785949 0.53349182 0.27695889 0.85931059 0.46428923 position of ions in cartesian coordinates (Angst): 4.72717110 2.12959390 4.94733000 5.70623310 4.50250640 4.08588660 3.22807040 3.50831020 6.73430530 3.74273360 5.81003290 5.41180640 3.33250520 2.14742450 5.81949650 6.06742140 2.94311830 4.46541050 3.00717560 5.14090050 6.71197110 5.12224040 5.96997490 4.52413380 3.34149150 0.98183150 6.74085630 2.19043730 2.09603700 4.86303540 6.58700710 2.28527860 3.23968180 7.06729500 2.92120820 5.57165590 1.55689810 5.45042530 6.59699070 3.59871880 5.67195490 7.97032230 3.13851420 9.17916630 4.35829380 4.76669590 6.71571480 3.29158980 6.15066430 6.67859490 5.33491820 2.76958890 8.59310590 4.64289230 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1350 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741528E+03 (-0.1428180E+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 = 1068.31966759 -Hartree energ DENC = -2859.53140012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05303090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02035347 eigenvalues EBANDS = -267.43371428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.15275555 eV energy without entropy = 374.13240208 energy(sigma->0) = 374.14597106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708402E+03 (-0.3581796E+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 = 1068.31966759 -Hartree energ DENC = -2859.53140012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05303090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145309 eigenvalues EBANDS = -638.25502393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31254551 eV energy without entropy = 3.31109242 energy(sigma->0) = 3.31206115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001696E+03 (-0.9984522E+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 = 1068.31966759 -Hartree energ DENC = -2859.53140012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05303090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01436729 eigenvalues EBANDS = -738.43752193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.85703829 eV energy without entropy = -96.87140558 energy(sigma->0) = -96.86182738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4434509E+01 (-0.4424163E+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 = 1068.31966759 -Hartree energ DENC = -2859.53140012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05303090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01771045 eigenvalues EBANDS = -742.87537382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29154702 eV energy without entropy = -101.30925747 energy(sigma->0) = -101.29745050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8609706E-01 (-0.8606112E-01) number of electron 50.0000056 magnetization augmentation part 2.7041613 magnetization Broyden mixing: rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01 rms(prec ) = 0.27768E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -2859.53140012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05303090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01735347 eigenvalues EBANDS = -742.96111390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37764407 eV energy without entropy = -101.39499755 energy(sigma->0) = -101.38342857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8695027E+01 (-0.3104769E+01) number of electron 50.0000044 magnetization augmentation part 2.1347689 magnetization Broyden mixing: rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01 rms(prec ) = 0.13236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -2961.70774784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90467358 PAW double counting = 3158.94172188 -3097.33945624 entropy T*S EENTRO = 0.01790547 eigenvalues EBANDS = -637.45453248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68261685 eV energy without entropy = -92.70052231 energy(sigma->0) = -92.68858534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8711397E+00 (-0.1724384E+00) number of electron 50.0000043 magnetization augmentation part 2.0488954 magnetization Broyden mixing: rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00 rms(prec ) = 0.58312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1137 1.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -2988.12313451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09244280 PAW double counting = 4877.82309148 -4816.34718681 entropy T*S EENTRO = 0.01564358 eigenvalues EBANDS = -612.22715246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81147714 eV energy without entropy = -91.82712072 energy(sigma->0) = -91.81669167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759735E+00 (-0.5423240E-01) number of electron 50.0000045 magnetization augmentation part 2.0674037 magnetization Broyden mixing: rms(total) = 0.16266E+00 rms(broyden)= 0.16265E+00 rms(prec ) = 0.22140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1947 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3003.72203102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39922369 PAW double counting = 5648.95240592 -5587.48974998 entropy T*S EENTRO = 0.01423221 eigenvalues EBANDS = -597.54440320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43550360 eV energy without entropy = -91.44973581 energy(sigma->0) = -91.44024767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8086899E-01 (-0.1325144E-01) number of electron 50.0000045 magnetization augmentation part 2.0698039 magnetization Broyden mixing: rms(total) = 0.42226E-01 rms(broyden)= 0.42205E-01 rms(prec ) = 0.84851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 2.4350 1.0974 1.0974 1.6861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3019.41300403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40361305 PAW double counting = 5950.63074285 -5889.22077560 entropy T*S EENTRO = 0.01421297 eigenvalues EBANDS = -582.72424264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35463461 eV energy without entropy = -91.36884758 energy(sigma->0) = -91.35937227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8132172E-02 (-0.4499814E-02) number of electron 50.0000044 magnetization augmentation part 2.0590112 magnetization Broyden mixing: rms(total) = 0.30265E-01 rms(broyden)= 0.30253E-01 rms(prec ) = 0.52897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 2.4776 2.4776 0.9477 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3029.27309155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79166517 PAW double counting = 5962.81602244 -5901.42152458 entropy T*S EENTRO = 0.01456477 eigenvalues EBANDS = -573.22895746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34650244 eV energy without entropy = -91.36106721 energy(sigma->0) = -91.35135736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4502216E-02 (-0.1275079E-02) number of electron 50.0000045 magnetization augmentation part 2.0663401 magnetization Broyden mixing: rms(total) = 0.13726E-01 rms(broyden)= 0.13717E-01 rms(prec ) = 0.29341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 2.8135 1.9524 1.9524 0.9460 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3030.40219414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69844310 PAW double counting = 5884.96647440 -5823.52501359 entropy T*S EENTRO = 0.01448215 eigenvalues EBANDS = -572.05801536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35100465 eV energy without entropy = -91.36548680 energy(sigma->0) = -91.35583204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3111169E-02 (-0.2884341E-03) number of electron 50.0000045 magnetization augmentation part 2.0668324 magnetization Broyden mixing: rms(total) = 0.11186E-01 rms(broyden)= 0.11185E-01 rms(prec ) = 0.19181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 3.6107 2.5407 2.0461 1.1517 1.1517 0.9683 1.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3033.43062000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79746635 PAW double counting = 5900.73255300 -5839.28799817 entropy T*S EENTRO = 0.01446473 eigenvalues EBANDS = -569.13480051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35411582 eV energy without entropy = -91.36858055 energy(sigma->0) = -91.35893740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3560298E-02 (-0.1674909E-03) number of electron 50.0000044 magnetization augmentation part 2.0640524 magnetization Broyden mixing: rms(total) = 0.41673E-02 rms(broyden)= 0.41634E-02 rms(prec ) = 0.85360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8881 4.5562 2.5706 2.1739 1.5259 1.1554 1.1554 0.9609 1.0070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.07862850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81639164 PAW double counting = 5902.58285088 -5841.14043153 entropy T*S EENTRO = 0.01451545 eigenvalues EBANDS = -567.50719284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35767612 eV energy without entropy = -91.37219157 energy(sigma->0) = -91.36251460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3342140E-02 (-0.5540053E-04) number of electron 50.0000045 magnetization augmentation part 2.0640271 magnetization Broyden mixing: rms(total) = 0.32041E-02 rms(broyden)= 0.32024E-02 rms(prec ) = 0.52076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9318 5.5389 2.6854 2.2929 1.5748 0.9293 1.0984 1.0984 1.0842 1.0842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.61898352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81817502 PAW double counting = 5907.04243524 -5845.60036651 entropy T*S EENTRO = 0.01452487 eigenvalues EBANDS = -566.97162215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36101826 eV energy without entropy = -91.37554313 energy(sigma->0) = -91.36585988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1378572E-02 (-0.1316738E-04) number of electron 50.0000044 magnetization augmentation part 2.0635622 magnetization Broyden mixing: rms(total) = 0.31123E-02 rms(broyden)= 0.31119E-02 rms(prec ) = 0.44081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0012 6.2203 2.7812 2.3181 2.0224 0.9590 0.9590 1.2234 1.2234 1.1524 1.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.79301182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82215053 PAW double counting = 5907.49629528 -5846.05579120 entropy T*S EENTRO = 0.01452190 eigenvalues EBANDS = -566.80138030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36239683 eV energy without entropy = -91.37691873 energy(sigma->0) = -91.36723747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1303497E-02 (-0.3267124E-04) number of electron 50.0000044 magnetization augmentation part 2.0647193 magnetization Broyden mixing: rms(total) = 0.20882E-02 rms(broyden)= 0.20861E-02 rms(prec ) = 0.27900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0043 6.8482 3.2043 2.5269 2.0025 1.1515 1.1515 0.9480 0.9480 1.1327 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.64273965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80832568 PAW double counting = 5900.72711940 -5839.28368226 entropy T*S EENTRO = 0.01450147 eigenvalues EBANDS = -566.94204376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36370033 eV energy without entropy = -91.37820180 energy(sigma->0) = -91.36853416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2134410E-03 (-0.4907174E-05) number of electron 50.0000045 magnetization augmentation part 2.0646528 magnetization Broyden mixing: rms(total) = 0.11900E-02 rms(broyden)= 0.11897E-02 rms(prec ) = 0.15920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0190 7.0978 3.4805 2.6246 2.1745 1.6096 1.1360 1.1360 1.1256 1.1256 0.9197 0.9197 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.67342981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80984856 PAW double counting = 5902.86666425 -5841.42401574 entropy T*S EENTRO = 0.01450998 eigenvalues EBANDS = -566.91230979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36391377 eV energy without entropy = -91.37842375 energy(sigma->0) = -91.36875043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.2726485E-03 (-0.4889795E-05) number of electron 50.0000045 magnetization augmentation part 2.0645461 magnetization Broyden mixing: rms(total) = 0.94506E-03 rms(broyden)= 0.94456E-03 rms(prec ) = 0.11884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 7.3108 4.1758 2.6157 2.4850 1.8615 1.1498 1.1498 0.9452 0.9452 1.0681 1.0681 0.9293 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.64007185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80854438 PAW double counting = 5902.79910024 -5841.35629732 entropy T*S EENTRO = 0.01451359 eigenvalues EBANDS = -566.94479424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36418642 eV energy without entropy = -91.37870001 energy(sigma->0) = -91.36902428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7385168E-04 (-0.7292612E-06) number of electron 50.0000045 magnetization augmentation part 2.0644235 magnetization Broyden mixing: rms(total) = 0.47625E-03 rms(broyden)= 0.47617E-03 rms(prec ) = 0.62761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0546 7.6304 4.4300 2.7406 2.4264 1.9322 1.0837 1.0837 1.1533 1.1533 1.1550 1.1550 0.9425 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.63750357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80879121 PAW double counting = 5903.34356562 -5841.90101475 entropy T*S EENTRO = 0.01451296 eigenvalues EBANDS = -566.94743053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36426027 eV energy without entropy = -91.37877323 energy(sigma->0) = -91.36909792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3403796E-04 (-0.1468832E-05) number of electron 50.0000044 magnetization augmentation part 2.0643232 magnetization Broyden mixing: rms(total) = 0.40042E-03 rms(broyden)= 0.39980E-03 rms(prec ) = 0.52218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0086 7.7454 4.5468 2.6256 2.6256 1.7929 1.6983 1.0114 1.0114 1.1286 1.1286 1.0549 1.0549 0.9069 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.64850821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80953600 PAW double counting = 5903.41723261 -5841.97486363 entropy T*S EENTRO = 0.01450997 eigenvalues EBANDS = -566.93701984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36429431 eV energy without entropy = -91.37880428 energy(sigma->0) = -91.36913097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1084543E-04 (-0.2627252E-06) number of electron 50.0000044 magnetization augmentation part 2.0643335 magnetization Broyden mixing: rms(total) = 0.33193E-03 rms(broyden)= 0.33191E-03 rms(prec ) = 0.41906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0244 7.8759 4.7748 2.6791 2.6791 1.8889 1.8889 1.0677 1.0677 1.2188 1.2188 1.1411 1.1411 0.9287 0.9287 0.9455 0.9455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.64431607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80924407 PAW double counting = 5903.47702217 -5842.03464784 entropy T*S EENTRO = 0.01451078 eigenvalues EBANDS = -566.94093705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36430516 eV energy without entropy = -91.37881594 energy(sigma->0) = -91.36914208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.5336431E-05 (-0.2289523E-06) number of electron 50.0000044 magnetization augmentation part 2.0643335 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.31966759 -Hartree energ DENC = -3035.64389092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80923840 PAW double counting = 5903.51465156 -5842.07227684 entropy T*S EENTRO = 0.01451174 eigenvalues EBANDS = -566.94136320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36431049 eV energy without entropy = -91.37882223 energy(sigma->0) = -91.36914774 -------------------------------------------------------------------------------------------------------- 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 -79.6927 2 -79.7326 3 -79.7206 4 -79.7540 5 -93.1391 6 -93.1501 7 -93.1561 8 -93.1637 9 -39.6664 10 -39.6486 11 -39.6816 12 -39.6423 13 -39.6906 14 -39.6852 15 -40.4289 16 -39.6912 17 -39.6818 18 -40.4299 E-fermi : -5.7120 XC(G=0): -2.6030 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3274 2.00000 2 -23.8050 2.00000 3 -23.7969 2.00000 4 -23.2511 2.00000 5 -14.3181 2.00000 6 -13.0869 2.00000 7 -13.0669 2.00000 8 -11.0907 2.00000 9 -10.2683 2.00000 10 -9.6424 2.00000 11 -9.3504 2.00000 12 -9.1938 2.00000 13 -9.1301 2.00000 14 -9.0755 2.00000 15 -8.7958 2.00000 16 -8.5406 2.00000 17 -8.1509 2.00000 18 -7.6610 2.00000 19 -7.5942 2.00000 20 -7.1931 2.00000 21 -7.0061 2.00000 22 -6.8626 2.00000 23 -6.2054 2.00268 24 -6.1690 2.00573 25 -5.8741 1.98545 26 0.1631 0.00000 27 0.3952 0.00000 28 0.5274 0.00000 29 0.5721 0.00000 30 0.7544 0.00000 31 1.2959 0.00000 32 1.4179 0.00000 33 1.4903 0.00000 34 1.5871 0.00000 35 1.7777 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3279 2.00000 2 -23.8054 2.00000 3 -23.7973 2.00000 4 -23.2517 2.00000 5 -14.3183 2.00000 6 -13.0873 2.00000 7 -13.0672 2.00000 8 -11.0912 2.00000 9 -10.2667 2.00000 10 -9.6446 2.00000 11 -9.3500 2.00000 12 -9.1952 2.00000 13 -9.1306 2.00000 14 -9.0759 2.00000 15 -8.7961 2.00000 16 -8.5410 2.00000 17 -8.1516 2.00000 18 -7.6614 2.00000 19 -7.5954 2.00000 20 -7.1944 2.00000 21 -7.0067 2.00000 22 -6.8635 2.00000 23 -6.2032 2.00281 24 -6.1689 2.00574 25 -5.8812 2.00185 26 0.2934 0.00000 27 0.3437 0.00000 28 0.5501 0.00000 29 0.6919 0.00000 30 0.7414 0.00000 31 0.9566 0.00000 32 1.4046 0.00000 33 1.5705 0.00000 34 1.6768 0.00000 35 1.7021 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3643104917 eV energy without entropy= -91.3788222283 energy(sigma->0) = -91.36914774 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.235 2.977 0.005 4.217 3 1.236 2.972 0.005 4.214 4 1.236 2.976 0.005 4.216 5 0.672 0.955 0.306 1.933 6 0.671 0.955 0.307 1.933 7 0.673 0.958 0.307 1.938 8 0.672 0.955 0.306 1.934 9 0.152 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 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 157.455 User time (sec): 156.655 System time (sec): 0.800 Elapsed time (sec): 157.609 Maximum memory used (kb): 897900. Average memory used (kb): N/A Minor page faults: 163634 Major page faults: 0 Voluntary context switches: 2162