vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:12:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.495- 6 1.64 5 1.65 2 0.561 0.451 0.399- 8 1.64 6 1.65 3 0.327 0.356 0.675- 5 1.64 7 1.65 4 0.367 0.588 0.538- 8 1.66 7 1.67 5 0.336 0.217 0.588- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.604 0.298 0.444- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.294 0.518 0.670- 14 1.50 13 1.50 3 1.65 4 1.67 8 0.506 0.598 0.448- 17 1.48 16 1.49 2 1.64 4 1.66 9 0.343 0.105 0.685- 5 1.49 10 0.218 0.207 0.497- 5 1.49 11 0.659 0.227 0.326- 6 1.49 12 0.703 0.306 0.555- 6 1.49 13 0.145 0.532 0.663- 7 1.50 14 0.346 0.572 0.800- 7 1.50 15 0.322 0.885 0.412- 18 0.76 16 0.493 0.675 0.320- 8 1.49 17 0.608 0.665 0.532- 8 1.48 18 0.305 0.857 0.481- 15 0.76 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) 0.472057220 0.215427710 0.495259520 0.560819700 0.451257520 0.399179980 0.327413080 0.355542320 0.675158980 0.367480480 0.588153780 0.538431490 0.335946370 0.217374590 0.588157600 0.603787720 0.298458950 0.444197900 0.294218910 0.517535070 0.670301100 0.506102520 0.598364120 0.447543540 0.342903600 0.105231090 0.685336520 0.217847270 0.206753750 0.497406940 0.658500050 0.226587430 0.326056970 0.703456650 0.306162970 0.555132870 0.145110330 0.531934720 0.663017490 0.345792740 0.571884200 0.799969890 0.322188810 0.884971470 0.412027060 0.492989090 0.674922010 0.320285200 0.608012520 0.664924230 0.532354260 0.305459090 0.857032030 0.481240710 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) 0.47205722 0.21542771 0.49525952 0.56081970 0.45125752 0.39917998 0.32741308 0.35554232 0.67515898 0.36748048 0.58815378 0.53843149 0.33594637 0.21737459 0.58815760 0.60378772 0.29845895 0.44419790 0.29421891 0.51753507 0.67030110 0.50610252 0.59836412 0.44754354 0.34290360 0.10523109 0.68533652 0.21784727 0.20675375 0.49740694 0.65850005 0.22658743 0.32605697 0.70345665 0.30616297 0.55513287 0.14511033 0.53193472 0.66301749 0.34579274 0.57188420 0.79996989 0.32218881 0.88497147 0.41202706 0.49298909 0.67492201 0.32028520 0.60801252 0.66492423 0.53235426 0.30545909 0.85703203 0.48124071 position of ions in cartesian coordinates (Angst): 4.72057220 2.15427710 4.95259520 5.60819700 4.51257520 3.99179980 3.27413080 3.55542320 6.75158980 3.67480480 5.88153780 5.38431490 3.35946370 2.17374590 5.88157600 6.03787720 2.98458950 4.44197900 2.94218910 5.17535070 6.70301100 5.06102520 5.98364120 4.47543540 3.42903600 1.05231090 6.85336520 2.17847270 2.06753750 4.97406940 6.58500050 2.26587430 3.26056970 7.03456650 3.06162970 5.55132870 1.45110330 5.31934720 6.63017490 3.45792740 5.71884200 7.99969890 3.22188810 8.84971470 4.12027060 4.92989090 6.74922010 3.20285200 6.08012520 6.64924230 5.32354260 3.05459090 8.57032030 4.81240710 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4064 (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) : 0.3724580E+03 (-0.1427078E+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 = 1057.20622676 -Hartree energ DENC = -2851.25061916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93718340 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01739886 eigenvalues EBANDS = -266.17703920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.45796865 eV energy without entropy = 372.44056979 energy(sigma->0) = 372.45216903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3701470E+03 (-0.3577188E+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 = 1057.20622676 -Hartree energ DENC = -2851.25061916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93718340 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00367443 eigenvalues EBANDS = -636.31035222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.31093121 eV energy without entropy = 2.30725678 energy(sigma->0) = 2.30970640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9886091E+02 (-0.9853278E+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 = 1057.20622676 -Hartree energ DENC = -2851.25061916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93718340 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01413557 eigenvalues EBANDS = -735.18172404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.54997948 eV energy without entropy = -96.56411505 energy(sigma->0) = -96.55469134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4510298E+01 (-0.4499758E+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 = 1057.20622676 -Hartree energ DENC = -2851.25061916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93718340 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01769346 eigenvalues EBANDS = -739.69557969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.06027723 eV energy without entropy = -101.07797070 energy(sigma->0) = -101.06617505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9017878E-01 (-0.9012967E-01) number of electron 49.9999990 magnetization augmentation part 2.6958083 magnetization Broyden mixing: rms(total) = 0.22491E+01 rms(broyden)= 0.22482E+01 rms(prec ) = 0.27533E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -2851.25061916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93718340 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01740394 eigenvalues EBANDS = -739.78546894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15045601 eV energy without entropy = -101.16785995 energy(sigma->0) = -101.15625733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8594668E+01 (-0.3086375E+01) number of electron 49.9999987 magnetization augmentation part 2.1258218 magnetization Broyden mixing: rms(total) = 0.11793E+01 rms(broyden)= 0.11789E+01 rms(prec ) = 0.13113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 1.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -2952.59127837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.74002599 PAW double counting = 3129.33665136 -3067.70784647 entropy T*S EENTRO = 0.01677981 eigenvalues EBANDS = -635.19149850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55578822 eV energy without entropy = -92.57256803 energy(sigma->0) = -92.56138149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8478082E+00 (-0.1702543E+00) number of electron 49.9999986 magnetization augmentation part 2.0403840 magnetization Broyden mixing: rms(total) = 0.47737E+00 rms(broyden)= 0.47731E+00 rms(prec ) = 0.58146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 1.1158 1.4260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -2978.16792405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.86860279 PAW double counting = 4795.92064108 -4734.40492659 entropy T*S EENTRO = 0.01487265 eigenvalues EBANDS = -610.78062383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70797999 eV energy without entropy = -91.72285264 energy(sigma->0) = -91.71293754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3711436E+00 (-0.5538134E-01) number of electron 49.9999988 magnetization augmentation part 2.0599510 magnetization Broyden mixing: rms(total) = 0.16401E+00 rms(broyden)= 0.16400E+00 rms(prec ) = 0.22315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.1852 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -2993.57256812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.15727496 PAW double counting = 5540.84977211 -5479.33990164 entropy T*S EENTRO = 0.01373648 eigenvalues EBANDS = -596.28652809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33683637 eV energy without entropy = -91.35057284 energy(sigma->0) = -91.34141519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8226760E-01 (-0.1292452E-01) number of electron 49.9999988 magnetization augmentation part 2.0613801 magnetization Broyden mixing: rms(total) = 0.42569E-01 rms(broyden)= 0.42547E-01 rms(prec ) = 0.85623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 2.4049 1.0914 1.0914 1.5971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3009.36274472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16006883 PAW double counting = 5828.94713344 -5767.49186718 entropy T*S EENTRO = 0.01371920 eigenvalues EBANDS = -581.36225629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25456877 eV energy without entropy = -91.26828797 energy(sigma->0) = -91.25914183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8903186E-02 (-0.3777947E-02) number of electron 49.9999988 magnetization augmentation part 2.0520982 magnetization Broyden mixing: rms(total) = 0.28510E-01 rms(broyden)= 0.28500E-01 rms(prec ) = 0.53094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 2.5102 2.5102 0.9594 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3018.45875552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52062567 PAW double counting = 5843.40621705 -5781.96441050 entropy T*S EENTRO = 0.01399951 eigenvalues EBANDS = -572.60471973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24566558 eV energy without entropy = -91.25966508 energy(sigma->0) = -91.25033208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4571303E-02 (-0.1174959E-02) number of electron 49.9999988 magnetization augmentation part 2.0590920 magnetization Broyden mixing: rms(total) = 0.15723E-01 rms(broyden)= 0.15716E-01 rms(prec ) = 0.30545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 2.6452 2.2235 1.4542 0.9535 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3020.55505983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45681782 PAW double counting = 5760.67600823 -5699.18915372 entropy T*S EENTRO = 0.01402400 eigenvalues EBANDS = -570.49425135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25023688 eV energy without entropy = -91.26426088 energy(sigma->0) = -91.25491155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2385402E-02 (-0.2085280E-03) number of electron 49.9999988 magnetization augmentation part 2.0576409 magnetization Broyden mixing: rms(total) = 0.91741E-02 rms(broyden)= 0.91734E-02 rms(prec ) = 0.19394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7704 3.5548 2.3905 2.1894 1.1510 1.1510 0.9228 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3023.05370402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55139301 PAW double counting = 5782.49832182 -5721.01357673 entropy T*S EENTRO = 0.01401624 eigenvalues EBANDS = -568.09045056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25262228 eV energy without entropy = -91.26663853 energy(sigma->0) = -91.25729437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4205774E-02 (-0.2311758E-03) number of electron 49.9999988 magnetization augmentation part 2.0557148 magnetization Broyden mixing: rms(total) = 0.58645E-02 rms(broyden)= 0.58602E-02 rms(prec ) = 0.10350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6849 3.6448 2.3162 2.3162 0.9452 1.1287 1.1287 0.9998 0.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.16980413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58256516 PAW double counting = 5784.29997528 -5722.81106442 entropy T*S EENTRO = 0.01403151 eigenvalues EBANDS = -566.01390942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25682806 eV energy without entropy = -91.27085957 energy(sigma->0) = -91.26150523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2000332E-02 (-0.5540798E-04) number of electron 49.9999988 magnetization augmentation part 2.0569849 magnetization Broyden mixing: rms(total) = 0.34076E-02 rms(broyden)= 0.34061E-02 rms(prec ) = 0.67527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8539 5.0794 2.6039 2.3005 0.9444 1.2082 1.1648 1.1648 1.1097 1.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.29386604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57195287 PAW double counting = 5780.61579076 -5719.12541684 entropy T*S EENTRO = 0.01406558 eigenvalues EBANDS = -565.88273268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25882839 eV energy without entropy = -91.27289397 energy(sigma->0) = -91.26351692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2641933E-02 (-0.5275186E-04) number of electron 49.9999988 magnetization augmentation part 2.0562297 magnetization Broyden mixing: rms(total) = 0.34067E-02 rms(broyden)= 0.34047E-02 rms(prec ) = 0.50532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 5.7848 2.7430 2.2377 1.7763 1.1130 1.1130 0.9466 0.9466 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.72098366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57530635 PAW double counting = 5785.27877580 -5723.79149668 entropy T*S EENTRO = 0.01408863 eigenvalues EBANDS = -565.45853871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26147032 eV energy without entropy = -91.27555895 energy(sigma->0) = -91.26616653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.7768607E-03 (-0.1026118E-04) number of electron 49.9999988 magnetization augmentation part 2.0560971 magnetization Broyden mixing: rms(total) = 0.15213E-02 rms(broyden)= 0.15207E-02 rms(prec ) = 0.26975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9471 6.6053 2.9259 2.4980 1.8850 0.9326 1.0563 1.0563 1.1399 1.1399 1.0893 1.0893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.76281076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57295676 PAW double counting = 5784.02713195 -5722.53933036 entropy T*S EENTRO = 0.01408149 eigenvalues EBANDS = -565.41565422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26224718 eV energy without entropy = -91.27632868 energy(sigma->0) = -91.26694102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.9842621E-03 (-0.1909187E-04) number of electron 49.9999988 magnetization augmentation part 2.0563598 magnetization Broyden mixing: rms(total) = 0.16419E-02 rms(broyden)= 0.16403E-02 rms(prec ) = 0.22057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9973 7.0920 3.4997 2.5396 2.2021 1.5436 1.0081 1.0081 1.1195 1.1195 0.9056 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.72165596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56973789 PAW double counting = 5783.84404676 -5722.35521628 entropy T*S EENTRO = 0.01406853 eigenvalues EBANDS = -565.45559034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26323145 eV energy without entropy = -91.27729998 energy(sigma->0) = -91.26792096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.2758114E-03 (-0.2377553E-05) number of electron 49.9999988 magnetization augmentation part 2.0563877 magnetization Broyden mixing: rms(total) = 0.11637E-02 rms(broyden)= 0.11636E-02 rms(prec ) = 0.14819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0536 7.4348 4.0552 2.6955 2.3371 1.8147 1.0913 1.0913 1.1047 1.1047 1.0525 1.0525 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.68608570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56712341 PAW double counting = 5782.47960718 -5720.99054597 entropy T*S EENTRO = 0.01407357 eigenvalues EBANDS = -565.48905770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26350726 eV energy without entropy = -91.27758083 energy(sigma->0) = -91.26819845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1189876E-03 (-0.3641912E-05) number of electron 49.9999988 magnetization augmentation part 2.0562996 magnetization Broyden mixing: rms(total) = 0.34480E-03 rms(broyden)= 0.34302E-03 rms(prec ) = 0.47027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.5421 4.3570 2.5506 2.5506 1.9061 1.1085 1.1085 1.2870 1.1240 1.1240 1.0193 1.0193 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.68301769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56749378 PAW double counting = 5782.96158308 -5721.47273394 entropy T*S EENTRO = 0.01407886 eigenvalues EBANDS = -565.49240829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26362625 eV energy without entropy = -91.27770510 energy(sigma->0) = -91.26831920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.3566857E-04 (-0.3605714E-06) number of electron 49.9999988 magnetization augmentation part 2.0562706 magnetization Broyden mixing: rms(total) = 0.21237E-03 rms(broyden)= 0.21230E-03 rms(prec ) = 0.27500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0438 7.8328 4.6207 2.8450 2.4119 1.9279 1.6585 1.0933 1.0933 1.0570 1.0570 1.1021 1.1021 0.9004 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.68580567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56785734 PAW double counting = 5783.15371748 -5721.66512087 entropy T*S EENTRO = 0.01407809 eigenvalues EBANDS = -565.48976623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26366191 eV energy without entropy = -91.27774001 energy(sigma->0) = -91.26835461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1497800E-04 (-0.1654886E-06) number of electron 49.9999988 magnetization augmentation part 2.0562483 magnetization Broyden mixing: rms(total) = 0.18314E-03 rms(broyden)= 0.18312E-03 rms(prec ) = 0.23279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0658 7.9120 4.8865 2.8920 2.6827 2.1642 1.7639 1.1105 1.1105 1.2264 1.2264 1.1196 1.1196 1.0051 1.0051 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.69200252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56819803 PAW double counting = 5783.16118031 -5721.67275152 entropy T*S EENTRO = 0.01407846 eigenvalues EBANDS = -565.48375760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26367689 eV energy without entropy = -91.27775536 energy(sigma->0) = -91.26836971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.6195037E-05 (-0.9475013E-07) number of electron 49.9999988 magnetization augmentation part 2.0562483 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.20622676 -Hartree energ DENC = -3025.68729914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56796225 PAW double counting = 5782.99862548 -5721.51016261 entropy T*S EENTRO = 0.01407709 eigenvalues EBANDS = -565.48826410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26368309 eV energy without entropy = -91.27776018 energy(sigma->0) = -91.26837545 -------------------------------------------------------------------------------------------------------- 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 -79.6372 2 -79.6966 3 -79.7153 4 -79.8040 5 -93.1051 6 -93.1271 7 -93.3165 8 -93.1871 9 -39.6447 10 -39.6260 11 -39.6857 12 -39.6242 13 -39.7497 14 -39.7281 15 -40.3186 16 -39.6885 17 -39.5651 18 -40.3297 E-fermi : -5.6978 XC(G=0): -2.6078 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2794 2.00000 2 -23.7754 2.00000 3 -23.7469 2.00000 4 -23.2185 2.00000 5 -14.2591 2.00000 6 -13.0470 2.00000 7 -13.0153 2.00000 8 -11.0390 2.00000 9 -10.2876 2.00000 10 -9.6328 2.00000 11 -9.3787 2.00000 12 -9.1774 2.00000 13 -9.1257 2.00000 14 -8.9705 2.00000 15 -8.7606 2.00000 16 -8.4675 2.00000 17 -8.1205 2.00000 18 -7.6924 2.00000 19 -7.5813 2.00000 20 -7.1591 2.00000 21 -6.9266 2.00000 22 -6.8370 2.00000 23 -6.2161 2.00152 24 -6.1551 2.00569 25 -5.8604 1.98664 26 0.1788 0.00000 27 0.3059 0.00000 28 0.4686 0.00000 29 0.6024 0.00000 30 0.7087 0.00000 31 1.2730 0.00000 32 1.4163 0.00000 33 1.4941 0.00000 34 1.5288 0.00000 35 1.7827 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2799 2.00000 2 -23.7758 2.00000 3 -23.7473 2.00000 4 -23.2190 2.00000 5 -14.2593 2.00000 6 -13.0473 2.00000 7 -13.0157 2.00000 8 -11.0395 2.00000 9 -10.2858 2.00000 10 -9.6352 2.00000 11 -9.3785 2.00000 12 -9.1786 2.00000 13 -9.1263 2.00000 14 -8.9709 2.00000 15 -8.7605 2.00000 16 -8.4681 2.00000 17 -8.1210 2.00000 18 -7.6931 2.00000 19 -7.5823 2.00000 20 -7.1605 2.00000 21 -6.9279 2.00000 22 -6.8380 2.00000 23 -6.2110 2.00172 24 -6.1566 2.00553 25 -5.8680 2.00403 26 0.2596 0.00000 27 0.3138 0.00000 28 0.5732 0.00000 29 0.6396 0.00000 30 0.7001 0.00000 31 0.9089 0.00000 32 1.4226 0.00000 33 1.5095 0.00000 34 1.6219 0.00000 35 1.7325 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2636830874 eV energy without entropy= -91.2777601781 energy(sigma->0) = -91.26837545 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.971 0.005 4.212 3 1.237 2.972 0.005 4.214 4 1.234 2.958 0.005 4.197 5 0.672 0.957 0.308 1.937 6 0.671 0.954 0.305 1.930 7 0.669 0.935 0.289 1.894 8 0.670 0.948 0.300 1.918 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.151 15 0.154 0.001 0.000 0.156 16 0.151 0.001 0.000 0.152 17 0.153 0.001 0.000 0.154 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.15 15.68 1.22 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.485 User time (sec): 157.637 System time (sec): 0.848 Elapsed time (sec): 158.679 Maximum memory used (kb): 890512. Average memory used (kb): N/A Minor page faults: 121597 Major page faults: 0 Voluntary context switches: 3763