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 01:47:49 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 0.470 0.225 0.491- 6 1.64 5 1.65 2 0.565 0.465 0.406- 6 1.63 8 1.64 3 0.323 0.353 0.678- 7 1.64 5 1.65 4 0.369 0.580 0.541- 7 1.64 8 1.65 5 0.331 0.222 0.578- 9 1.49 10 1.49 3 1.65 1 1.65 6 0.602 0.311 0.447- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.298 0.515 0.673- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.504 0.610 0.451- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.328 0.099 0.662- 5 1.49 10 0.215 0.227 0.485- 5 1.49 11 0.657 0.249 0.325- 6 1.48 12 0.699 0.317 0.560- 6 1.48 13 0.152 0.542 0.665- 7 1.48 14 0.357 0.573 0.797- 7 1.49 15 0.349 0.830 0.434- 18 0.75 16 0.480 0.680 0.322- 8 1.49 17 0.600 0.689 0.533- 8 1.49 18 0.311 0.786 0.481- 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) 0.470317310 0.224837230 0.491163470 0.565473500 0.464778580 0.406477810 0.323401150 0.352787420 0.678425530 0.368768580 0.579601740 0.540622940 0.330739550 0.222230040 0.578461110 0.602316680 0.311379290 0.446846620 0.298041120 0.515087690 0.673465710 0.503775010 0.609907190 0.450807190 0.328009150 0.099397820 0.662324940 0.214959950 0.227202010 0.484842620 0.657347800 0.248720330 0.325050100 0.698602360 0.316897710 0.559710770 0.152298070 0.541901570 0.664893180 0.356820910 0.572580960 0.797236830 0.349172530 0.830413020 0.434037000 0.479625280 0.679682980 0.321937210 0.599541120 0.688902320 0.533402770 0.310876040 0.786210030 0.481352140 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) 0.47031731 0.22483723 0.49116347 0.56547350 0.46477858 0.40647781 0.32340115 0.35278742 0.67842553 0.36876858 0.57960174 0.54062294 0.33073955 0.22223004 0.57846111 0.60231668 0.31137929 0.44684662 0.29804112 0.51508769 0.67346571 0.50377501 0.60990719 0.45080719 0.32800915 0.09939782 0.66232494 0.21495995 0.22720201 0.48484262 0.65734780 0.24872033 0.32505010 0.69860236 0.31689771 0.55971077 0.15229807 0.54190157 0.66489318 0.35682091 0.57258096 0.79723683 0.34917253 0.83041302 0.43403700 0.47962528 0.67968298 0.32193721 0.59954112 0.68890232 0.53340277 0.31087604 0.78621003 0.48135214 position of ions in cartesian coordinates (Angst): 4.70317310 2.24837230 4.91163470 5.65473500 4.64778580 4.06477810 3.23401150 3.52787420 6.78425530 3.68768580 5.79601740 5.40622940 3.30739550 2.22230040 5.78461110 6.02316680 3.11379290 4.46846620 2.98041120 5.15087690 6.73465710 5.03775010 6.09907190 4.50807190 3.28009150 0.99397820 6.62324940 2.14959950 2.27202010 4.84842620 6.57347800 2.48720330 3.25050100 6.98602360 3.16897710 5.59710770 1.52298070 5.41901570 6.64893180 3.56820910 5.72580960 7.97236830 3.49172530 8.30413020 4.34037000 4.79625280 6.79682980 3.21937210 5.99541120 6.88902320 5.33402770 3.10876040 7.86210030 4.81352140 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4060 (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) : 0.3775909E+03 (-0.1428466E+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 = 1115.66226260 -Hartree energ DENC = -2904.90036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35874815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00328833 eigenvalues EBANDS = -266.25130488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.59087540 eV energy without entropy = 377.59416373 energy(sigma->0) = 377.59197151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3734021E+03 (-0.3599182E+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 = 1115.66226260 -Hartree energ DENC = -2904.90036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35874815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00364238 eigenvalues EBANDS = -639.66031741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.18879358 eV energy without entropy = 4.18515120 energy(sigma->0) = 4.18757945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1005815E+03 (-0.1002511E+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 = 1115.66226260 -Hartree energ DENC = -2904.90036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35874815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01546597 eigenvalues EBANDS = -740.25360106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.39266648 eV energy without entropy = -96.40813245 energy(sigma->0) = -96.39782180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4645593E+01 (-0.4633620E+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 = 1115.66226260 -Hartree energ DENC = -2904.90036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35874815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01972831 eigenvalues EBANDS = -744.90345676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.03825984 eV energy without entropy = -101.05798815 energy(sigma->0) = -101.04483594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9257435E-01 (-0.9253501E-01) number of electron 50.0000077 magnetization augmentation part 2.7032576 magnetization Broyden mixing: rms(total) = 0.22807E+01 rms(broyden)= 0.22798E+01 rms(prec ) = 0.27819E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -2904.90036014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.35874815 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01935053 eigenvalues EBANDS = -744.99565333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13083419 eV energy without entropy = -101.15018473 energy(sigma->0) = -101.13728437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8661242E+01 (-0.3072264E+01) number of electron 50.0000067 magnetization augmentation part 2.1383504 magnetization Broyden mixing: rms(total) = 0.11938E+01 rms(broyden)= 0.11935E+01 rms(prec ) = 0.13261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 1.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3007.09144074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15620034 PAW double counting = 3172.79351732 -3111.19486868 entropy T*S EENTRO = 0.02075048 eigenvalues EBANDS = -639.45116472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.46959218 eV energy without entropy = -92.49034266 energy(sigma->0) = -92.47650901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8747816E+00 (-0.1676094E+00) number of electron 50.0000067 magnetization augmentation part 2.0500232 magnetization Broyden mixing: rms(total) = 0.48124E+00 rms(broyden)= 0.48117E+00 rms(prec ) = 0.58560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1140 1.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3034.27052096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35143032 PAW double counting = 4922.06267320 -4860.60319804 entropy T*S EENTRO = 0.01804755 eigenvalues EBANDS = -613.45065641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59481054 eV energy without entropy = -91.61285809 energy(sigma->0) = -91.60082639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3808178E+00 (-0.5502465E-01) number of electron 50.0000067 magnetization augmentation part 2.0688424 magnetization Broyden mixing: rms(total) = 0.16334E+00 rms(broyden)= 0.16333E+00 rms(prec ) = 0.22304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.1904 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3050.12791452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64648912 PAW double counting = 5698.49860450 -5637.05232649 entropy T*S EENTRO = 0.01589942 eigenvalues EBANDS = -598.49215858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21399274 eV energy without entropy = -91.22989216 energy(sigma->0) = -91.21929255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8353772E-01 (-0.1326338E-01) number of electron 50.0000066 magnetization augmentation part 2.0715004 magnetization Broyden mixing: rms(total) = 0.42421E-01 rms(broyden)= 0.42400E-01 rms(prec ) = 0.86219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5937 2.4612 1.0995 1.0995 1.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3066.01683129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64123302 PAW double counting = 6004.13363800 -5942.74071129 entropy T*S EENTRO = 0.01560028 eigenvalues EBANDS = -583.46079754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13045503 eV energy without entropy = -91.14605530 energy(sigma->0) = -91.13565512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9171860E-02 (-0.4811486E-02) number of electron 50.0000066 magnetization augmentation part 2.0605397 magnetization Broyden mixing: rms(total) = 0.31170E-01 rms(broyden)= 0.31157E-01 rms(prec ) = 0.53704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 2.4727 2.4727 0.9399 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3076.40990609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04941731 PAW double counting = 6020.09603838 -5958.71876981 entropy T*S EENTRO = 0.01567425 eigenvalues EBANDS = -573.45115100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12128317 eV energy without entropy = -91.13695742 energy(sigma->0) = -91.12650792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4617013E-02 (-0.1345829E-02) number of electron 50.0000066 magnetization augmentation part 2.0678983 magnetization Broyden mixing: rms(total) = 0.14271E-01 rms(broyden)= 0.14262E-01 rms(prec ) = 0.29738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 2.8210 2.1624 1.7654 0.9312 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3077.44588849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94500064 PAW double counting = 5932.91666546 -5871.49093704 entropy T*S EENTRO = 0.01558353 eigenvalues EBANDS = -572.36373809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12590018 eV energy without entropy = -91.14148371 energy(sigma->0) = -91.13109469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3084962E-02 (-0.3473318E-03) number of electron 50.0000066 magnetization augmentation part 2.0697328 magnetization Broyden mixing: rms(total) = 0.14649E-01 rms(broyden)= 0.14648E-01 rms(prec ) = 0.22473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7790 3.5741 2.6677 1.8521 0.9862 1.0738 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3080.27631395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02980950 PAW double counting = 5947.27139720 -5885.83942296 entropy T*S EENTRO = 0.01554696 eigenvalues EBANDS = -569.62741569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12898514 eV energy without entropy = -91.14453210 energy(sigma->0) = -91.13416746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3881125E-02 (-0.3027028E-03) number of electron 50.0000066 magnetization augmentation part 2.0649916 magnetization Broyden mixing: rms(total) = 0.58600E-02 rms(broyden)= 0.58523E-02 rms(prec ) = 0.99766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8181 4.3359 2.5476 2.2458 1.1275 1.1275 1.1840 0.9882 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.08214472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06042794 PAW double counting = 5955.32713918 -5893.90132282 entropy T*S EENTRO = 0.01552629 eigenvalues EBANDS = -567.84990594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13286627 eV energy without entropy = -91.14839256 energy(sigma->0) = -91.13804170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2488555E-02 (-0.5463681E-04) number of electron 50.0000066 magnetization augmentation part 2.0645481 magnetization Broyden mixing: rms(total) = 0.59020E-02 rms(broyden)= 0.59012E-02 rms(prec ) = 0.81604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9420 5.5083 2.5887 2.5887 1.5563 0.9124 1.0951 1.0951 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.81035822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07982692 PAW double counting = 5964.85677560 -5903.43196811 entropy T*S EENTRO = 0.01551825 eigenvalues EBANDS = -567.14256307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13535482 eV energy without entropy = -91.15087308 energy(sigma->0) = -91.14052757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2572700E-02 (-0.3397051E-04) number of electron 50.0000066 magnetization augmentation part 2.0651837 magnetization Broyden mixing: rms(total) = 0.32428E-02 rms(broyden)= 0.32424E-02 rms(prec ) = 0.44825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9966 6.3544 2.7805 2.5124 2.0382 1.1177 1.1177 0.9578 0.9578 1.0646 1.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.97856933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07556836 PAW double counting = 5960.41596179 -5898.99174640 entropy T*S EENTRO = 0.01553121 eigenvalues EBANDS = -566.97208695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13792752 eV energy without entropy = -91.15345873 energy(sigma->0) = -91.14310459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9625931E-03 (-0.4046744E-04) number of electron 50.0000066 magnetization augmentation part 2.0669644 magnetization Broyden mixing: rms(total) = 0.32474E-02 rms(broyden)= 0.32454E-02 rms(prec ) = 0.41171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0268 6.7202 3.1936 2.5759 1.9688 1.1601 1.1601 1.3240 1.1640 1.1640 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.71124286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05574108 PAW double counting = 5951.79458665 -5890.36676523 entropy T*S EENTRO = 0.01551132 eigenvalues EBANDS = -567.22413487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13889011 eV energy without entropy = -91.15440144 energy(sigma->0) = -91.14406055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4409672E-03 (-0.1285720E-04) number of electron 50.0000066 magnetization augmentation part 2.0661760 magnetization Broyden mixing: rms(total) = 0.10168E-02 rms(broyden)= 0.10154E-02 rms(prec ) = 0.13352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0222 7.0937 3.4414 2.5933 2.3314 1.6859 1.1082 1.1082 1.0992 1.0992 0.8968 0.9045 0.9045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.79596542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06067187 PAW double counting = 5956.20946489 -5894.78318855 entropy T*S EENTRO = 0.01549288 eigenvalues EBANDS = -567.14322055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13933108 eV energy without entropy = -91.15482396 energy(sigma->0) = -91.14449537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1773742E-03 (-0.2605697E-05) number of electron 50.0000066 magnetization augmentation part 2.0661528 magnetization Broyden mixing: rms(total) = 0.75643E-03 rms(broyden)= 0.75629E-03 rms(prec ) = 0.95908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0381 7.3827 3.9830 2.4858 2.4858 1.8425 1.0992 1.0992 1.1281 1.1281 1.0221 1.0221 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.74495420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05816266 PAW double counting = 5955.96985960 -5894.54310047 entropy T*S EENTRO = 0.01549525 eigenvalues EBANDS = -567.19238509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13950846 eV energy without entropy = -91.15500370 energy(sigma->0) = -91.14467354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5870401E-04 (-0.9394180E-06) number of electron 50.0000066 magnetization augmentation part 2.0660447 magnetization Broyden mixing: rms(total) = 0.23499E-03 rms(broyden)= 0.23451E-03 rms(prec ) = 0.35151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0750 7.7320 4.3967 2.6500 2.5544 1.7445 1.7445 1.1048 1.1048 1.1425 1.1425 0.9131 0.9131 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.75214724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05896513 PAW double counting = 5956.50263263 -5895.07618182 entropy T*S EENTRO = 0.01550507 eigenvalues EBANDS = -567.18575471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13956716 eV energy without entropy = -91.15507223 energy(sigma->0) = -91.14473552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.5058899E-04 (-0.5233730E-06) number of electron 50.0000066 magnetization augmentation part 2.0660338 magnetization Broyden mixing: rms(total) = 0.17056E-03 rms(broyden)= 0.17051E-03 rms(prec ) = 0.22714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0643 7.8849 4.7357 2.8182 2.4356 1.9757 1.9757 1.0928 1.0928 1.1332 1.1332 1.0130 1.0130 0.9398 0.9398 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.75209481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05906668 PAW double counting = 5956.92674331 -5895.50040951 entropy T*S EENTRO = 0.01550554 eigenvalues EBANDS = -567.18584275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13961775 eV energy without entropy = -91.15512328 energy(sigma->0) = -91.14478626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1198301E-04 (-0.1398503E-06) number of electron 50.0000066 magnetization augmentation part 2.0660156 magnetization Broyden mixing: rms(total) = 0.14575E-03 rms(broyden)= 0.14574E-03 rms(prec ) = 0.17292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0811 7.8835 4.8876 2.7247 2.7247 2.0230 2.0230 1.7578 1.1182 1.1182 1.1390 1.1390 1.0330 0.9423 0.9423 0.9209 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.75610207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05936501 PAW double counting = 5957.07730131 -5895.65102308 entropy T*S EENTRO = 0.01550318 eigenvalues EBANDS = -567.18208788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13962973 eV energy without entropy = -91.15513291 energy(sigma->0) = -91.14479746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 394 total energy-change (2. order) :-0.5831965E-05 (-0.1232818E-06) number of electron 50.0000066 magnetization augmentation part 2.0660156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.66226260 -Hartree energ DENC = -3082.75299086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05920700 PAW double counting = 5956.76895848 -5895.34264375 entropy T*S EENTRO = 0.01549755 eigenvalues EBANDS = -567.18507779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13963556 eV energy without entropy = -91.15513312 energy(sigma->0) = -91.14480141 -------------------------------------------------------------------------------------------------------- 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 -79.6876 2 -79.6563 3 -79.7016 4 -79.7837 5 -93.1496 6 -93.0337 7 -93.1549 8 -93.1903 9 -39.7122 10 -39.6514 11 -39.6317 12 -39.6220 13 -39.6959 14 -39.7029 15 -40.4422 16 -39.7048 17 -39.7079 18 -40.5297 E-fermi : -5.7238 XC(G=0): -2.5789 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3580 2.00000 2 -23.8229 2.00000 3 -23.7940 2.00000 4 -23.2426 2.00000 5 -14.3179 2.00000 6 -13.1147 2.00000 7 -13.0163 2.00000 8 -11.0728 2.00000 9 -10.4484 2.00000 10 -9.8211 2.00000 11 -9.6028 2.00000 12 -9.2651 2.00000 13 -9.1642 2.00000 14 -8.9081 2.00000 15 -8.6476 2.00000 16 -8.5148 2.00000 17 -8.0952 2.00000 18 -7.6191 2.00000 19 -7.6041 2.00000 20 -7.1595 2.00000 21 -6.9760 2.00000 22 -6.7517 2.00000 23 -6.2191 2.00257 24 -6.1546 2.00941 25 -5.8866 1.98705 26 0.1784 0.00000 27 0.3465 0.00000 28 0.4499 0.00000 29 0.6112 0.00000 30 0.8231 0.00000 31 1.3406 0.00000 32 1.4387 0.00000 33 1.5010 0.00000 34 1.5595 0.00000 35 1.7567 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3584 2.00000 2 -23.8234 2.00000 3 -23.7944 2.00000 4 -23.2431 2.00000 5 -14.3181 2.00000 6 -13.1151 2.00000 7 -13.0166 2.00000 8 -11.0734 2.00000 9 -10.4475 2.00000 10 -9.8215 2.00000 11 -9.6039 2.00000 12 -9.2655 2.00000 13 -9.1655 2.00000 14 -8.9082 2.00000 15 -8.6478 2.00000 16 -8.5154 2.00000 17 -8.0957 2.00000 18 -7.6197 2.00000 19 -7.6053 2.00000 20 -7.1605 2.00000 21 -6.9769 2.00000 22 -6.7529 2.00000 23 -6.2203 2.00250 24 -6.1511 2.01003 25 -5.8928 2.00140 26 0.2907 0.00000 27 0.3829 0.00000 28 0.4803 0.00000 29 0.6661 0.00000 30 0.8060 0.00000 31 0.9662 0.00000 32 1.3963 0.00000 33 1.5420 0.00000 34 1.6104 0.00000 35 1.7471 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-205.04648 -0.02908 -0.13684 -0.67051 Local -1519.63611 -3498.06367 -906.71904 102.49945 126.12996 1193.90660 n-local 14.06319 14.91160 15.58814 0.49585 0.33425 0.62397 augment 7.73298 6.93474 7.89049 -0.12954 0.09557 0.76740 Kinetic 751.85542 733.22092 759.37314 -3.87360 4.27956 24.49016 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2492598 -0.6506659 -2.9413095 -1.4273507 0.0090412 0.2487453 in kB -3.6037131 -1.0424822 -4.7124994 -2.2868690 0.0144855 0.3985341 external PRESSURE = -3.1195649 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1396355636 eV energy without entropy= -91.1551331175 energy(sigma->0) = -91.14480141 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.236 2.984 0.005 4.225 3 1.238 2.971 0.005 4.214 4 1.234 2.981 0.005 4.220 5 0.672 0.955 0.303 1.930 6 0.674 0.968 0.317 1.959 7 0.673 0.961 0.310 1.944 8 0.673 0.953 0.305 1.931 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.76 1.25 26.18 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.445 User time (sec): 156.557 System time (sec): 0.888 Elapsed time (sec): 157.591 Maximum memory used (kb): 892376. Average memory used (kb): N/A Minor page faults: 175992 Major page faults: 0 Voluntary context switches: 3169