vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:39:23 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 0.467 0.238 0.485- 5 1.64 6 1.65 2 0.526 0.482 0.385- 6 1.64 8 1.65 3 0.324 0.364 0.678- 7 1.64 5 1.64 4 0.320 0.611 0.589- 18 0.97 7 1.65 5 0.329 0.236 0.575- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.587 0.338 0.434- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.270 0.514 0.713- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.537 0.646 0.381- 15 1.48 16 1.49 17 1.49 2 1.65 9 0.330 0.111 0.656- 5 1.49 10 0.212 0.239 0.483- 5 1.49 11 0.652 0.271 0.319- 6 1.49 12 0.683 0.358 0.547- 6 1.50 13 0.121 0.515 0.723- 7 1.49 14 0.333 0.556 0.841- 7 1.49 15 0.404 0.707 0.356- 8 1.48 16 0.626 0.683 0.268- 8 1.49 17 0.593 0.699 0.508- 8 1.49 18 0.296 0.705 0.589- 4 0.97 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) 0.466528470 0.237931760 0.485474590 0.526224650 0.481775870 0.385199660 0.323976010 0.363685850 0.677513700 0.319594930 0.610556020 0.589178630 0.328854610 0.235774930 0.574804730 0.586814490 0.337981080 0.434377170 0.269975310 0.514245580 0.713449650 0.536807600 0.646123640 0.380694780 0.330114510 0.111263800 0.656260900 0.211616530 0.239158600 0.482776480 0.651600770 0.271099690 0.318519090 0.683490020 0.358029020 0.546838130 0.121343170 0.515091960 0.722983710 0.333300440 0.555801900 0.841372890 0.404246740 0.707067350 0.356306600 0.626427290 0.683343750 0.267725950 0.593417350 0.698594460 0.508201670 0.295753240 0.704992720 0.589379630 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) 0.46652847 0.23793176 0.48547459 0.52622465 0.48177587 0.38519966 0.32397601 0.36368585 0.67751370 0.31959493 0.61055602 0.58917863 0.32885461 0.23577493 0.57480473 0.58681449 0.33798108 0.43437717 0.26997531 0.51424558 0.71344965 0.53680760 0.64612364 0.38069478 0.33011451 0.11126380 0.65626090 0.21161653 0.23915860 0.48277648 0.65160077 0.27109969 0.31851909 0.68349002 0.35802902 0.54683813 0.12134317 0.51509196 0.72298371 0.33330044 0.55580190 0.84137289 0.40424674 0.70706735 0.35630660 0.62642729 0.68334375 0.26772595 0.59341735 0.69859446 0.50820167 0.29575324 0.70499272 0.58937963 position of ions in cartesian coordinates (Angst): 4.66528470 2.37931760 4.85474590 5.26224650 4.81775870 3.85199660 3.23976010 3.63685850 6.77513700 3.19594930 6.10556020 5.89178630 3.28854610 2.35774930 5.74804730 5.86814490 3.37981080 4.34377170 2.69975310 5.14245580 7.13449650 5.36807600 6.46123640 3.80694780 3.30114510 1.11263800 6.56260900 2.11616530 2.39158600 4.82776480 6.51600770 2.71099690 3.18519090 6.83490020 3.58029020 5.46838130 1.21343170 5.15091960 7.22983710 3.33300440 5.55801900 8.41372890 4.04246740 7.07067350 3.56306600 6.26427290 6.83343750 2.67725950 5.93417350 6.98594460 5.08201670 2.95753240 7.04992720 5.89379630 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 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 : 632 total energy-change (2. order) : 0.3670691E+03 (-0.1432137E+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 = 961.62323791 -Hartree energ DENC = -2755.28807584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97064553 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00038144 eigenvalues EBANDS = -271.96114018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.06910396 eV energy without entropy = 367.06948541 energy(sigma->0) = 367.06923111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3636670E+03 (-0.3503000E+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 = 961.62323791 -Hartree energ DENC = -2755.28807584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97064553 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147441 eigenvalues EBANDS = -635.63001131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.40208869 eV energy without entropy = 3.40061428 energy(sigma->0) = 3.40159722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9908968E+02 (-0.9877471E+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 = 961.62323791 -Hartree energ DENC = -2755.28807584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97064553 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02396376 eigenvalues EBANDS = -734.74218347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68759411 eV energy without entropy = -95.71155788 energy(sigma->0) = -95.69558204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4501326E+01 (-0.4491892E+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 = 961.62323791 -Hartree energ DENC = -2755.28807584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97064553 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02852655 eigenvalues EBANDS = -739.24807212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18891998 eV energy without entropy = -100.21744652 energy(sigma->0) = -100.19842882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8891650E-01 (-0.8887941E-01) number of electron 49.9999988 magnetization augmentation part 2.6714438 magnetization Broyden mixing: rms(total) = 0.22258E+01 rms(broyden)= 0.22247E+01 rms(prec ) = 0.27364E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2755.28807584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97064553 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02816414 eigenvalues EBANDS = -739.33662621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27783648 eV energy without entropy = -100.30600062 energy(sigma->0) = -100.28722453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8596593E+01 (-0.3064643E+01) number of electron 49.9999987 magnetization augmentation part 2.1122102 magnetization Broyden mixing: rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01 rms(prec ) = 0.13011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2858.51422540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67666701 PAW double counting = 3110.32134617 -3048.73765396 entropy T*S EENTRO = 0.02596122 eigenvalues EBANDS = -632.71172734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68124319 eV energy without entropy = -91.70720441 energy(sigma->0) = -91.68989693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8497210E+00 (-0.1826891E+00) number of electron 49.9999988 magnetization augmentation part 2.0251173 magnetization Broyden mixing: rms(total) = 0.48321E+00 rms(broyden)= 0.48315E+00 rms(prec ) = 0.59299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.1392 1.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2885.61543880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79453271 PAW double counting = 4741.83115261 -4680.36847869 entropy T*S EENTRO = 0.02607372 eigenvalues EBANDS = -606.75775287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83152221 eV energy without entropy = -90.85759593 energy(sigma->0) = -90.84021345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4043255E+00 (-0.5720096E-01) number of electron 49.9999987 magnetization augmentation part 2.0482761 magnetization Broyden mixing: rms(total) = 0.16612E+00 rms(broyden)= 0.16610E+00 rms(prec ) = 0.23254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.1810 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2901.20692016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05052773 PAW double counting = 5466.86376246 -5405.40681862 entropy T*S EENTRO = 0.02591127 eigenvalues EBANDS = -592.01204851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42719673 eV energy without entropy = -90.45310800 energy(sigma->0) = -90.43583382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9460402E-01 (-0.1310883E-01) number of electron 49.9999987 magnetization augmentation part 2.0520981 magnetization Broyden mixing: rms(total) = 0.45759E-01 rms(broyden)= 0.45732E-01 rms(prec ) = 0.93861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2991 1.1618 1.1618 1.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2917.09880566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04704472 PAW double counting = 5765.45662937 -5704.05361624 entropy T*S EENTRO = 0.02478172 eigenvalues EBANDS = -576.96701574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33259271 eV energy without entropy = -90.35737443 energy(sigma->0) = -90.34085328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8454137E-02 (-0.3787938E-02) number of electron 49.9999988 magnetization augmentation part 2.0436495 magnetization Broyden mixing: rms(total) = 0.33404E-01 rms(broyden)= 0.33389E-01 rms(prec ) = 0.64932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.1381 1.9010 1.0952 1.0952 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2923.99365126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34253961 PAW double counting = 5796.91715818 -5735.52723549 entropy T*S EENTRO = 0.02519862 eigenvalues EBANDS = -570.34653733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32413857 eV energy without entropy = -90.34933719 energy(sigma->0) = -90.33253811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2686893E-02 (-0.7546424E-03) number of electron 49.9999987 magnetization augmentation part 2.0452454 magnetization Broyden mixing: rms(total) = 0.14701E-01 rms(broyden)= 0.14688E-01 rms(prec ) = 0.39981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.5573 2.3693 1.0806 1.0806 0.9110 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2927.04636076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38079881 PAW double counting = 5761.22531664 -5699.80642921 entropy T*S EENTRO = 0.02597027 eigenvalues EBANDS = -567.36451032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32682547 eV energy without entropy = -90.35279574 energy(sigma->0) = -90.33548222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1889746E-02 (-0.3104217E-03) number of electron 49.9999987 magnetization augmentation part 2.0451500 magnetization Broyden mixing: rms(total) = 0.11142E-01 rms(broyden)= 0.11140E-01 rms(prec ) = 0.25436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5534 2.8540 2.6330 1.1838 1.1838 1.0433 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2930.38161082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47615715 PAW double counting = 5755.59429687 -5694.16439315 entropy T*S EENTRO = 0.02575882 eigenvalues EBANDS = -564.13731318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32871521 eV energy without entropy = -90.35447403 energy(sigma->0) = -90.33730148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4766421E-02 (-0.3027489E-03) number of electron 49.9999988 magnetization augmentation part 2.0460412 magnetization Broyden mixing: rms(total) = 0.84362E-02 rms(broyden)= 0.84298E-02 rms(prec ) = 0.15218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6680 3.4950 2.4837 2.3162 1.1261 1.1261 0.9306 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2932.25389795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48434226 PAW double counting = 5738.64189338 -5677.19960961 entropy T*S EENTRO = 0.02559004 eigenvalues EBANDS = -562.29018885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33348163 eV energy without entropy = -90.35907167 energy(sigma->0) = -90.34201165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4234263E-02 (-0.1038205E-03) number of electron 49.9999988 magnetization augmentation part 2.0440393 magnetization Broyden mixing: rms(total) = 0.42611E-02 rms(broyden)= 0.42587E-02 rms(prec ) = 0.78075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7574 4.6910 2.5936 2.3063 1.1721 1.1003 1.1003 0.9241 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.57954907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51951543 PAW double counting = 5747.33527276 -5685.89653717 entropy T*S EENTRO = 0.02566561 eigenvalues EBANDS = -561.00047256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33771590 eV energy without entropy = -90.36338150 energy(sigma->0) = -90.34627110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1941105E-02 (-0.3309270E-04) number of electron 49.9999987 magnetization augmentation part 2.0445149 magnetization Broyden mixing: rms(total) = 0.24799E-02 rms(broyden)= 0.24781E-02 rms(prec ) = 0.48604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7841 5.3215 2.6623 2.3277 1.2242 1.2242 0.9384 1.0914 1.0914 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.71867189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50859255 PAW double counting = 5741.35189538 -5679.91090548 entropy T*S EENTRO = 0.02569869 eigenvalues EBANDS = -560.85465535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33965700 eV energy without entropy = -90.36535569 energy(sigma->0) = -90.34822323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1669852E-02 (-0.1439236E-04) number of electron 49.9999987 magnetization augmentation part 2.0449289 magnetization Broyden mixing: rms(total) = 0.11675E-02 rms(broyden)= 0.11670E-02 rms(prec ) = 0.25913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 6.1504 2.9999 2.5289 2.0821 0.9788 0.9788 1.1135 1.1135 1.1138 1.1138 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.72744991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50069007 PAW double counting = 5740.49586777 -5679.05465420 entropy T*S EENTRO = 0.02567535 eigenvalues EBANDS = -560.83984505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34132685 eV energy without entropy = -90.36700221 energy(sigma->0) = -90.34988530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1023385E-02 (-0.1053783E-04) number of electron 49.9999987 magnetization augmentation part 2.0448773 magnetization Broyden mixing: rms(total) = 0.76630E-03 rms(broyden)= 0.76612E-03 rms(prec ) = 0.12321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0007 6.9648 3.5089 2.4301 2.4301 1.2935 1.2935 0.9812 0.9812 1.1262 1.1262 0.9301 0.9432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.77445694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49851554 PAW double counting = 5741.88998644 -5680.44930798 entropy T*S EENTRO = 0.02569131 eigenvalues EBANDS = -560.79116772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34235024 eV energy without entropy = -90.36804155 energy(sigma->0) = -90.35091401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2578884E-03 (-0.2484077E-05) number of electron 49.9999987 magnetization augmentation part 2.0448539 magnetization Broyden mixing: rms(total) = 0.43748E-03 rms(broyden)= 0.43729E-03 rms(prec ) = 0.67159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0104 7.2651 3.8593 2.4307 2.4132 1.6569 0.9819 0.9819 1.2448 1.2448 1.1039 1.1039 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.74803100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49671213 PAW double counting = 5741.99037397 -5680.54932773 entropy T*S EENTRO = 0.02569283 eigenvalues EBANDS = -560.81641744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34260813 eV energy without entropy = -90.36830095 energy(sigma->0) = -90.35117240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1017824E-03 (-0.7487566E-06) number of electron 49.9999987 magnetization augmentation part 2.0448171 magnetization Broyden mixing: rms(total) = 0.21903E-03 rms(broyden)= 0.21890E-03 rms(prec ) = 0.36043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0565 7.5922 4.2552 2.5287 2.3913 2.0951 1.3587 1.3587 0.9802 0.9802 1.1259 1.1259 1.0309 1.0309 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.74706050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49744147 PAW double counting = 5742.63924689 -5681.19821281 entropy T*S EENTRO = 0.02568514 eigenvalues EBANDS = -560.81819920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34270991 eV energy without entropy = -90.36839505 energy(sigma->0) = -90.35127162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5595687E-04 (-0.7300896E-06) number of electron 49.9999987 magnetization augmentation part 2.0447794 magnetization Broyden mixing: rms(total) = 0.17787E-03 rms(broyden)= 0.17777E-03 rms(prec ) = 0.24009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0793 7.7387 4.7941 2.8287 2.5366 1.8968 1.6728 1.3263 1.3263 0.9810 0.9810 1.0980 1.0980 0.9913 0.9913 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.74891391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49788310 PAW double counting = 5742.57386119 -5681.13289514 entropy T*S EENTRO = 0.02568448 eigenvalues EBANDS = -560.81677469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34276587 eV energy without entropy = -90.36845034 energy(sigma->0) = -90.35132736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1515809E-04 (-0.2082520E-06) number of electron 49.9999987 magnetization augmentation part 2.0447895 magnetization Broyden mixing: rms(total) = 0.67419E-04 rms(broyden)= 0.67358E-04 rms(prec ) = 0.10691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0774 7.8030 4.8735 2.8592 2.6356 2.2241 1.4790 1.4790 1.3973 1.3973 0.9812 0.9812 1.1149 1.1149 1.0156 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.74542106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49763559 PAW double counting = 5742.25260062 -5680.81157312 entropy T*S EENTRO = 0.02568740 eigenvalues EBANDS = -560.82009956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34278102 eV energy without entropy = -90.36846842 energy(sigma->0) = -90.35134349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.5064376E-05 (-0.1143832E-06) number of electron 49.9999987 magnetization augmentation part 2.0447895 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 961.62323791 -Hartree energ DENC = -2933.74537676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49759441 PAW double counting = 5742.16796139 -5680.72695928 entropy T*S EENTRO = 0.02568866 eigenvalues EBANDS = -560.82008360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34278609 eV energy without entropy = -90.36847474 energy(sigma->0) = -90.35134897 -------------------------------------------------------------------------------------------------------- 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 -79.6468 2 -79.5539 3 -79.6853 4 -79.6800 5 -93.1328 6 -93.0428 7 -92.9837 8 -92.5545 9 -39.7098 10 -39.6799 11 -39.5676 12 -39.5795 13 -39.5101 14 -39.5134 15 -39.5753 16 -39.4349 17 -39.5309 18 -44.0282 E-fermi : -5.7057 XC(G=0): -2.6434 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2788 2.00000 2 -23.9722 2.00000 3 -23.6201 2.00000 4 -23.3008 2.00000 5 -14.0444 2.00000 6 -13.3662 2.00000 7 -12.5076 2.00000 8 -11.4605 2.00000 9 -10.4436 2.00000 10 -9.9929 2.00000 11 -9.4057 2.00000 12 -9.3035 2.00000 13 -8.8830 2.00000 14 -8.7134 2.00000 15 -8.3459 2.00000 16 -8.1413 2.00000 17 -7.8321 2.00000 18 -7.2983 2.00000 19 -7.2569 2.00000 20 -7.0763 2.00000 21 -6.7663 2.00000 22 -6.2936 2.00026 23 -6.2683 2.00051 24 -5.9781 2.06614 25 -5.8468 1.92352 26 -0.0293 0.00000 27 0.2274 0.00000 28 0.4260 0.00000 29 0.6387 0.00000 30 0.8891 0.00000 31 1.2389 0.00000 32 1.3871 0.00000 33 1.4642 0.00000 34 1.6132 0.00000 35 1.7224 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2792 2.00000 2 -23.9729 2.00000 3 -23.6205 2.00000 4 -23.3014 2.00000 5 -14.0447 2.00000 6 -13.3666 2.00000 7 -12.5080 2.00000 8 -11.4612 2.00000 9 -10.4424 2.00000 10 -9.9938 2.00000 11 -9.4078 2.00000 12 -9.3037 2.00000 13 -8.8823 2.00000 14 -8.7135 2.00000 15 -8.3463 2.00000 16 -8.1418 2.00000 17 -7.8329 2.00000 18 -7.2992 2.00000 19 -7.2579 2.00000 20 -7.0786 2.00000 21 -6.7673 2.00000 22 -6.2933 2.00026 23 -6.2693 2.00050 24 -5.9739 2.06739 25 -5.8533 1.94488 26 0.1094 0.00000 27 0.2486 0.00000 28 0.4502 0.00000 29 0.6385 0.00000 30 0.7901 0.00000 31 0.9925 0.00000 32 1.3562 0.00000 33 1.3881 0.00000 34 1.6526 0.00000 35 1.8018 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-1251.84881 76.71504 150.81842 1118.55728 n-local 16.37490 16.52769 16.42781 -0.44499 -0.28666 0.24647 augment 8.10437 5.56320 8.15116 0.38429 0.17351 0.50725 Kinetic 763.32860 706.93152 766.21812 5.80690 3.32786 12.68263 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5673270 -3.0242344 -2.4416080 0.1773712 -0.2902543 -0.5897300 in kB -4.1133132 -4.8453598 -3.9118890 0.2841802 -0.4650388 -0.9448520 external PRESSURE = -4.2901874 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.463E+02 0.189E+03 0.599E+02 0.501E+02 -.208E+03 -.675E+02 -.379E+01 0.189E+02 0.762E+01 0.143E-03 0.289E-04 0.834E-04 -.346E+02 -.387E+02 0.134E+03 0.205E+02 0.350E+02 -.143E+03 0.141E+02 0.360E+01 0.906E+01 0.254E-03 0.795E-04 0.102E-03 0.386E+02 0.698E+02 -.161E+03 -.285E+02 -.745E+02 0.175E+03 -.101E+02 0.470E+01 -.133E+02 -.601E-04 -.233E-03 -.210E-04 0.410E+02 -.134E+03 0.289E+02 -.219E+02 0.115E+03 -.532E+02 -.190E+02 0.202E+02 0.242E+02 0.239E-03 0.697E-05 -.128E-03 0.111E+03 0.142E+03 -.643E+01 -.114E+03 -.144E+03 0.600E+01 0.245E+01 0.222E+01 0.449E+00 -.404E-03 -.699E-04 0.301E-03 -.166E+03 0.603E+02 0.350E+02 0.170E+03 -.609E+02 -.352E+02 -.371E+01 0.555E+00 0.225E+00 0.527E-03 0.406E-04 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-.283E+02 0.322E+02 -.245E+02 0.285E+01 -.129E+01 0.517E+00 0.525E-04 0.384E-04 0.336E-04 -.268E+02 -.215E+02 0.330E+02 0.287E+02 0.223E+02 -.354E+02 -.185E+01 -.776E+00 0.236E+01 -.111E-04 0.511E-04 0.177E-04 -.280E+02 -.293E+02 -.236E+02 0.292E+02 0.304E+02 0.263E+02 -.116E+01 -.108E+01 -.266E+01 -.385E-04 0.335E-04 -.398E-04 0.305E+02 -.102E+03 -.110E+01 -.323E+02 0.109E+03 0.892E+00 0.187E+01 -.796E+01 0.214E+00 0.100E-03 -.245E-03 -.877E-05 ----------------------------------------------------------------------------------------------- 0.166E+02 -.356E+02 -.246E+02 -.355E-13 -.128E-12 0.265E-13 -.165E+02 0.356E+02 0.246E+02 0.960E-03 0.325E-04 0.301E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66528 2.37932 4.85475 0.003451 0.067996 -0.014393 5.26225 4.81776 3.85200 0.007691 -0.119848 -0.004633 3.23976 3.63686 6.77514 -0.044147 -0.042212 0.033436 3.19595 6.10556 5.89179 0.004393 0.379011 -0.134593 3.28855 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--------------------------------------------------- free energy TOTEN = -90.3427860875 eV energy without entropy= -90.3684747445 energy(sigma->0) = -90.35134897 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.213 2 1.233 2.977 0.005 4.215 3 1.233 2.980 0.005 4.218 4 1.244 2.953 0.010 4.207 5 0.671 0.957 0.308 1.936 6 0.670 0.956 0.308 1.934 7 0.674 0.966 0.305 1.944 8 0.687 0.979 0.206 1.872 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 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.147 User time (sec): 157.247 System time (sec): 0.900 Elapsed time (sec): 158.514 Maximum memory used (kb): 893260. Average memory used (kb): N/A Minor page faults: 169105 Major page faults: 0 Voluntary context switches: 5207