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 05:41:03 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 0.475 0.226 0.486- 5 1.64 6 1.65 2 0.571 0.476 0.465- 6 1.63 8 1.64 3 0.304 0.353 0.652- 5 1.64 7 1.64 4 0.330 0.578 0.507- 7 1.66 8 1.71 5 0.331 0.216 0.566- 10 1.48 9 1.49 3 1.64 1 1.64 6 0.608 0.317 0.458- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.286 0.516 0.654- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.486 0.614 0.446- 16 1.48 17 1.50 2 1.64 4 1.71 9 0.336 0.104 0.663- 5 1.49 10 0.224 0.202 0.465- 5 1.48 11 0.656 0.288 0.320- 6 1.49 12 0.712 0.295 0.562- 6 1.49 13 0.145 0.547 0.693- 7 1.50 14 0.380 0.579 0.751- 7 1.49 15 0.389 0.809 0.530- 18 0.76 16 0.469 0.658 0.306- 8 1.48 17 0.584 0.710 0.506- 8 1.50 18 0.323 0.784 0.502- 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) 0.474555950 0.225719910 0.485959410 0.570913130 0.475782440 0.464885680 0.303674790 0.352956470 0.652250160 0.330253400 0.577627580 0.506510300 0.331463060 0.216435790 0.565930380 0.608143610 0.317411890 0.457538420 0.286154040 0.516097180 0.653939120 0.485693180 0.614182440 0.446473370 0.335776800 0.103822480 0.662901680 0.224318290 0.201874980 0.464533520 0.655988300 0.288374760 0.319517910 0.711978370 0.294538910 0.562475750 0.144842570 0.547290810 0.693210780 0.380240690 0.578954480 0.750811650 0.389168980 0.809466820 0.530270310 0.469294900 0.657764350 0.305827520 0.584457100 0.709868930 0.506440240 0.323168770 0.784347660 0.501581880 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) 0.47455595 0.22571991 0.48595941 0.57091313 0.47578244 0.46488568 0.30367479 0.35295647 0.65225016 0.33025340 0.57762758 0.50651030 0.33146306 0.21643579 0.56593038 0.60814361 0.31741189 0.45753842 0.28615404 0.51609718 0.65393912 0.48569318 0.61418244 0.44647337 0.33577680 0.10382248 0.66290168 0.22431829 0.20187498 0.46453352 0.65598830 0.28837476 0.31951791 0.71197837 0.29453891 0.56247575 0.14484257 0.54729081 0.69321078 0.38024069 0.57895448 0.75081165 0.38916898 0.80946682 0.53027031 0.46929490 0.65776435 0.30582752 0.58445710 0.70986893 0.50644024 0.32316877 0.78434766 0.50158188 position of ions in cartesian coordinates (Angst): 4.74555950 2.25719910 4.85959410 5.70913130 4.75782440 4.64885680 3.03674790 3.52956470 6.52250160 3.30253400 5.77627580 5.06510300 3.31463060 2.16435790 5.65930380 6.08143610 3.17411890 4.57538420 2.86154040 5.16097180 6.53939120 4.85693180 6.14182440 4.46473370 3.35776800 1.03822480 6.62901680 2.24318290 2.01874980 4.64533520 6.55988300 2.88374760 3.19517910 7.11978370 2.94538910 5.62475750 1.44842570 5.47290810 6.93210780 3.80240690 5.78954480 7.50811650 3.89168980 8.09466820 5.30270310 4.69294900 6.57764350 3.05827520 5.84457100 7.09868930 5.06440240 3.23168770 7.84347660 5.01581880 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1341 Maximum index for augmentation-charges 4066 (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 : 640 total energy-change (2. order) : 0.3709154E+03 (-0.1434690E+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 = 1150.58893979 -Hartree energ DENC = -2942.02870651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42632758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00705733 eigenvalues EBANDS = -270.78887797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.91544355 eV energy without entropy = 370.92250088 energy(sigma->0) = 370.91779599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3663920E+03 (-0.3543042E+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 = 1150.58893979 -Hartree energ DENC = -2942.02870651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42632758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00445754 eigenvalues EBANDS = -637.19235634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.52348004 eV energy without entropy = 4.51902250 energy(sigma->0) = 4.52199419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1002713E+03 (-0.9993775E+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 = 1150.58893979 -Hartree energ DENC = -2942.02870651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42632758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01675155 eigenvalues EBANDS = -737.47597016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74783976 eV energy without entropy = -95.76459131 energy(sigma->0) = -95.75342361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4691929E+01 (-0.4678033E+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 = 1150.58893979 -Hartree energ DENC = -2942.02870651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42632758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02450931 eigenvalues EBANDS = -742.17565695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43976879 eV energy without entropy = -100.46427810 energy(sigma->0) = -100.44793856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9549024E-01 (-0.9543561E-01) number of electron 49.9999873 magnetization augmentation part 2.6959239 magnetization Broyden mixing: rms(total) = 0.22574E+01 rms(broyden)= 0.22565E+01 rms(prec ) = 0.27596E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -2942.02870651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.42632758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02410295 eigenvalues EBANDS = -742.27074084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.53525904 eV energy without entropy = -100.55936199 energy(sigma->0) = -100.54329335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8588414E+01 (-0.3065156E+01) number of electron 49.9999892 magnetization augmentation part 2.1306691 magnetization Broyden mixing: rms(total) = 0.11790E+01 rms(broyden)= 0.11787E+01 rms(prec ) = 0.13107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 1.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3043.91716000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14891641 PAW double counting = 3138.77934060 -3077.15200235 entropy T*S EENTRO = 0.02120104 eigenvalues EBANDS = -637.05123140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.94684472 eV energy without entropy = -91.96804576 energy(sigma->0) = -91.95391174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8262720E+00 (-0.1773280E+00) number of electron 49.9999894 magnetization augmentation part 2.0394911 magnetization Broyden mixing: rms(total) = 0.48032E+00 rms(broyden)= 0.48025E+00 rms(prec ) = 0.58552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 1.1277 1.4099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3070.97813701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27963025 PAW double counting = 4829.71454274 -4768.21236018 entropy T*S EENTRO = 0.01837928 eigenvalues EBANDS = -611.16671881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.12057274 eV energy without entropy = -91.13895202 energy(sigma->0) = -91.12669917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3769792E+00 (-0.5438359E-01) number of electron 49.9999893 magnetization augmentation part 2.0618801 magnetization Broyden mixing: rms(total) = 0.16668E+00 rms(broyden)= 0.16667E+00 rms(prec ) = 0.22848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1893 1.1078 1.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3086.46570173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50947326 PAW double counting = 5556.32116778 -5494.81887554 entropy T*S EENTRO = 0.01606971 eigenvalues EBANDS = -596.52981803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74359356 eV energy without entropy = -90.75966327 energy(sigma->0) = -90.74895013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9131165E-01 (-0.1302966E-01) number of electron 49.9999893 magnetization augmentation part 2.0626099 magnetization Broyden mixing: rms(total) = 0.42278E-01 rms(broyden)= 0.42255E-01 rms(prec ) = 0.87375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 2.3923 1.0883 1.0883 1.5787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3103.01648793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52834792 PAW double counting = 5860.26870919 -5798.82327330 entropy T*S EENTRO = 0.01549123 eigenvalues EBANDS = -580.84916000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65228191 eV energy without entropy = -90.66777314 energy(sigma->0) = -90.65744565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.1035006E-01 (-0.3805587E-02) number of electron 49.9999894 magnetization augmentation part 2.0539467 magnetization Broyden mixing: rms(total) = 0.28691E-01 rms(broyden)= 0.28681E-01 rms(prec ) = 0.54386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 2.5108 2.5108 0.9579 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3112.25475371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88467651 PAW double counting = 5873.88551146 -5812.45070589 entropy T*S EENTRO = 0.01566944 eigenvalues EBANDS = -571.94642065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64193185 eV energy without entropy = -90.65760130 energy(sigma->0) = -90.64715500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4280490E-02 (-0.1004496E-02) number of electron 49.9999893 magnetization augmentation part 2.0599238 magnetization Broyden mixing: rms(total) = 0.15047E-01 rms(broyden)= 0.15039E-01 rms(prec ) = 0.30752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 2.7048 2.0378 1.5335 0.9789 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3114.84968790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84286415 PAW double counting = 5791.91723207 -5730.43898490 entropy T*S EENTRO = 0.01578229 eigenvalues EBANDS = -569.35750904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64621234 eV energy without entropy = -90.66199464 energy(sigma->0) = -90.65147311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2477541E-02 (-0.2187805E-03) number of electron 49.9999893 magnetization augmentation part 2.0582555 magnetization Broyden mixing: rms(total) = 0.86402E-02 rms(broyden)= 0.86390E-02 rms(prec ) = 0.19774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7846 3.6606 2.5739 1.9721 0.9815 1.0526 1.1256 1.1256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3117.46502317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93939513 PAW double counting = 5815.42372170 -5753.94777988 entropy T*S EENTRO = 0.01566419 eigenvalues EBANDS = -566.83875884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64868988 eV energy without entropy = -90.66435407 energy(sigma->0) = -90.65391128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4323666E-02 (-0.1875317E-03) number of electron 49.9999893 magnetization augmentation part 2.0583782 magnetization Broyden mixing: rms(total) = 0.64794E-02 rms(broyden)= 0.64773E-02 rms(prec ) = 0.11058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6964 3.6144 2.3258 2.3258 0.9360 1.1121 1.1121 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3119.31895772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94295215 PAW double counting = 5804.97282824 -5743.48727985 entropy T*S EENTRO = 0.01561096 eigenvalues EBANDS = -565.00225831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65301355 eV energy without entropy = -90.66862451 energy(sigma->0) = -90.65821720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2443441E-02 (-0.5660467E-04) number of electron 49.9999894 magnetization augmentation part 2.0579410 magnetization Broyden mixing: rms(total) = 0.30299E-02 rms(broyden)= 0.30277E-02 rms(prec ) = 0.65874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8469 5.0994 2.6344 2.2810 0.9176 1.1797 1.1422 1.1422 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3119.83899191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95499704 PAW double counting = 5811.52233969 -5750.03973615 entropy T*S EENTRO = 0.01573793 eigenvalues EBANDS = -564.49389458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65545699 eV energy without entropy = -90.67119492 energy(sigma->0) = -90.66070297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.2687337E-02 (-0.4249637E-04) number of electron 49.9999894 magnetization augmentation part 2.0572682 magnetization Broyden mixing: rms(total) = 0.34853E-02 rms(broyden)= 0.34839E-02 rms(prec ) = 0.51782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8875 5.9045 2.7574 2.3413 1.8223 1.1015 1.1015 0.9455 0.9455 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.28376842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95870040 PAW double counting = 5815.22522989 -5753.74501732 entropy T*S EENTRO = 0.01576665 eigenvalues EBANDS = -564.05314651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65814433 eV energy without entropy = -90.67391098 energy(sigma->0) = -90.66339988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1258735E-02 (-0.1375883E-04) number of electron 49.9999894 magnetization augmentation part 2.0573419 magnetization Broyden mixing: rms(total) = 0.18148E-02 rms(broyden)= 0.18145E-02 rms(prec ) = 0.28244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0283 6.8996 3.2626 2.5715 1.9714 1.0716 1.0716 1.2961 1.1522 1.1522 0.9142 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.30509206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95369478 PAW double counting = 5814.55433422 -5753.07384161 entropy T*S EENTRO = 0.01571927 eigenvalues EBANDS = -564.02830865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65940306 eV energy without entropy = -90.67512233 energy(sigma->0) = -90.66464282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.8752853E-03 (-0.2072153E-04) number of electron 49.9999894 magnetization augmentation part 2.0579982 magnetization Broyden mixing: rms(total) = 0.17716E-02 rms(broyden)= 0.17701E-02 rms(prec ) = 0.22962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0260 7.1447 3.5775 2.5737 2.1476 1.6629 1.0381 1.0381 1.1362 1.1362 0.9746 0.9746 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.17272020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94545288 PAW double counting = 5812.28536066 -5750.80313269 entropy T*S EENTRO = 0.01567863 eigenvalues EBANDS = -564.15500862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66027835 eV energy without entropy = -90.67595697 energy(sigma->0) = -90.66550456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2255221E-03 (-0.3788594E-05) number of electron 49.9999894 magnetization augmentation part 2.0577133 magnetization Broyden mixing: rms(total) = 0.86964E-03 rms(broyden)= 0.86937E-03 rms(prec ) = 0.11043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9968 7.3141 3.9023 2.4926 2.4926 1.7044 1.0968 1.0968 1.1268 1.1268 1.0219 1.0219 0.9145 0.6468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.17750962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94608137 PAW double counting = 5811.76925139 -5750.28730053 entropy T*S EENTRO = 0.01570993 eigenvalues EBANDS = -564.15082738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66050387 eV energy without entropy = -90.67621380 energy(sigma->0) = -90.66574051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.7229716E-04 (-0.1956370E-05) number of electron 49.9999894 magnetization augmentation part 2.0576867 magnetization Broyden mixing: rms(total) = 0.46186E-03 rms(broyden)= 0.46136E-03 rms(prec ) = 0.61559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9805 7.5323 4.1117 2.5855 2.3809 1.8278 1.1344 1.1344 1.0020 1.0020 0.9014 1.0567 1.0567 1.0004 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.16086175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94517878 PAW double counting = 5811.47380649 -5749.99164758 entropy T*S EENTRO = 0.01572038 eigenvalues EBANDS = -564.16686346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66057617 eV energy without entropy = -90.67629655 energy(sigma->0) = -90.66581629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.3989596E-04 (-0.7131746E-06) number of electron 49.9999894 magnetization augmentation part 2.0576713 magnetization Broyden mixing: rms(total) = 0.34831E-03 rms(broyden)= 0.34815E-03 rms(prec ) = 0.46913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0038 7.7417 4.5571 2.6697 2.6697 1.7754 1.5207 1.0993 1.0993 1.1447 1.1447 0.9693 0.9207 0.9207 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.16270827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94567828 PAW double counting = 5812.00290600 -5750.52092962 entropy T*S EENTRO = 0.01571336 eigenvalues EBANDS = -564.16536680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66061606 eV energy without entropy = -90.67632942 energy(sigma->0) = -90.66585385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2778792E-04 (-0.4367408E-06) number of electron 49.9999894 magnetization augmentation part 2.0576864 magnetization Broyden mixing: rms(total) = 0.23773E-03 rms(broyden)= 0.23761E-03 rms(prec ) = 0.31050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9666 7.8324 4.7071 2.8383 2.4877 1.8334 1.6379 0.9900 0.9900 1.0879 1.0879 1.1458 1.1458 0.9894 0.9894 0.9038 0.7983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.15506937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94526984 PAW double counting = 5811.84899045 -5750.36691143 entropy T*S EENTRO = 0.01570315 eigenvalues EBANDS = -564.17271748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66064385 eV energy without entropy = -90.67634700 energy(sigma->0) = -90.66587823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5271552E-05 (-0.1641372E-06) number of electron 49.9999894 magnetization augmentation part 2.0576864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.58893979 -Hartree energ DENC = -3120.15984382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94552804 PAW double counting = 5812.00317071 -5750.52107975 entropy T*S EENTRO = 0.01570177 eigenvalues EBANDS = -564.16821705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66064912 eV energy without entropy = -90.67635089 energy(sigma->0) = -90.66588305 -------------------------------------------------------------------------------------------------------- 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 -79.6477 2 -79.6168 3 -79.6697 4 -79.5319 5 -93.0949 6 -93.0824 7 -93.1403 8 -93.2860 9 -39.6732 10 -39.6354 11 -39.6166 12 -39.6237 13 -39.7588 14 -39.5938 15 -40.6997 16 -39.7821 17 -39.6725 18 -40.7973 E-fermi : -5.6752 XC(G=0): -2.5627 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2636 2.00000 2 -23.7333 2.00000 3 -23.6635 2.00000 4 -23.1148 2.00000 5 -14.2271 2.00000 6 -13.1869 2.00000 7 -12.8170 2.00000 8 -11.0610 2.00000 9 -10.6728 2.00000 10 -9.7565 2.00000 11 -9.5430 2.00000 12 -9.2465 2.00000 13 -9.1764 2.00000 14 -8.8659 2.00000 15 -8.6313 2.00000 16 -8.3715 2.00000 17 -8.1922 2.00000 18 -7.4920 2.00000 19 -7.3588 2.00000 20 -7.1242 2.00000 21 -7.0099 2.00000 22 -6.4405 2.00000 23 -6.1901 2.00165 24 -6.0973 2.01102 25 -5.8311 1.96928 26 0.1367 0.00000 27 0.2485 0.00000 28 0.4555 0.00000 29 0.6048 0.00000 30 0.8282 0.00000 31 1.2659 0.00000 32 1.3907 0.00000 33 1.4491 0.00000 34 1.5841 0.00000 35 1.6034 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2639 2.00000 2 -23.7338 2.00000 3 -23.6640 2.00000 4 -23.1153 2.00000 5 -14.2273 2.00000 6 -13.1871 2.00000 7 -12.8174 2.00000 8 -11.0616 2.00000 9 -10.6727 2.00000 10 -9.7550 2.00000 11 -9.5438 2.00000 12 -9.2499 2.00000 13 -9.1771 2.00000 14 -8.8661 2.00000 15 -8.6312 2.00000 16 -8.3716 2.00000 17 -8.1920 2.00000 18 -7.4929 2.00000 19 -7.3599 2.00000 20 -7.1254 2.00000 21 -7.0105 2.00000 22 -6.4418 2.00000 23 -6.1907 2.00163 24 -6.0965 2.01118 25 -5.8357 1.98129 26 0.1932 0.00000 27 0.3589 0.00000 28 0.4317 0.00000 29 0.7072 0.00000 30 0.7810 0.00000 31 1.0498 0.00000 32 1.3935 0.00000 33 1.4499 0.00000 34 1.5244 0.00000 35 1.6731 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-205.04495 -0.08594 0.03759 -0.43413 Local -1952.36951 -3623.41537 -420.70890 128.57303 142.72589 995.66894 n-local 15.04504 13.88218 14.83512 1.23254 -1.27678 0.13539 augment 7.33373 7.05442 8.08035 -0.12306 0.14361 0.51218 Kinetic 741.65567 735.09064 765.39519 -1.80205 1.81677 15.48943 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.7245478 0.6018084 -2.9253771 -1.6746468 0.7706850 0.8312620 in kB -9.1717408 0.9642038 -4.6869728 -2.6830812 1.2347741 1.3318292 external PRESSURE = -4.2981699 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 = -90.6606491228 eV energy without entropy= -90.6763508903 energy(sigma->0) = -90.66588305 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.991 0.004 4.229 3 1.234 2.980 0.005 4.219 4 1.244 2.940 0.006 4.189 5 0.673 0.958 0.310 1.941 6 0.671 0.957 0.312 1.940 7 0.672 0.954 0.301 1.926 8 0.671 0.930 0.286 1.887 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.468 User time (sec): 158.676 System time (sec): 0.792 Elapsed time (sec): 159.590 Maximum memory used (kb): 890856. Average memory used (kb): N/A Minor page faults: 171073 Major page faults: 0 Voluntary context switches: 2598