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 07:39:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.473 0.224 0.494- 5 1.64 6 1.64 2 0.593 0.455 0.422- 6 1.64 8 1.64 3 0.314 0.350 0.674- 7 1.64 5 1.65 4 0.372 0.571 0.530- 8 1.64 7 1.65 5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.296 0.453- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.514 0.667- 13 1.48 14 1.48 3 1.64 4 1.65 8 0.511 0.596 0.447- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.332 0.098 0.663- 5 1.48 10 0.220 0.213 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.711 0.281 0.565- 6 1.49 13 0.158 0.553 0.658- 7 1.48 14 0.367 0.569 0.788- 7 1.48 15 0.310 0.914 0.477- 18 0.74 16 0.472 0.652 0.315- 8 1.49 17 0.598 0.687 0.526- 8 1.49 18 0.271 0.851 0.469- 15 0.74 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) 0.472626060 0.224417670 0.493908610 0.592870090 0.455333490 0.421828070 0.313625280 0.350065340 0.674347620 0.372062270 0.570958180 0.530428550 0.331619320 0.218264910 0.576773990 0.614204130 0.295904990 0.452539210 0.300190190 0.513722860 0.666993480 0.511117110 0.595668180 0.446945380 0.332404120 0.097665420 0.663227550 0.220325020 0.212825050 0.477853030 0.663132440 0.230652200 0.328819890 0.710665820 0.280503530 0.564563920 0.157659160 0.553487190 0.658084290 0.367006940 0.568638200 0.787677040 0.309842390 0.913770330 0.476764330 0.471604660 0.652139460 0.315188110 0.597788440 0.687385320 0.525845590 0.271342800 0.851115580 0.469269030 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) 0.47262606 0.22441767 0.49390861 0.59287009 0.45533349 0.42182807 0.31362528 0.35006534 0.67434762 0.37206227 0.57095818 0.53042855 0.33161932 0.21826491 0.57677399 0.61420413 0.29590499 0.45253921 0.30019019 0.51372286 0.66699348 0.51111711 0.59566818 0.44694538 0.33240412 0.09766542 0.66322755 0.22032502 0.21282505 0.47785303 0.66313244 0.23065220 0.32881989 0.71066582 0.28050353 0.56456392 0.15765916 0.55348719 0.65808429 0.36700694 0.56863820 0.78767704 0.30984239 0.91377033 0.47676433 0.47160466 0.65213946 0.31518811 0.59778844 0.68738532 0.52584559 0.27134280 0.85111558 0.46926903 position of ions in cartesian coordinates (Angst): 4.72626060 2.24417670 4.93908610 5.92870090 4.55333490 4.21828070 3.13625280 3.50065340 6.74347620 3.72062270 5.70958180 5.30428550 3.31619320 2.18264910 5.76773990 6.14204130 2.95904990 4.52539210 3.00190190 5.13722860 6.66993480 5.11117110 5.95668180 4.46945380 3.32404120 0.97665420 6.63227550 2.20325020 2.12825050 4.77853030 6.63132440 2.30652200 3.28819890 7.10665820 2.80503530 5.64563920 1.57659160 5.53487190 6.58084290 3.67006940 5.68638200 7.87677040 3.09842390 9.13770330 4.76764330 4.71604660 6.52139460 3.15188110 5.97788440 6.87385320 5.25845590 2.71342800 8.51115580 4.69269030 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1352 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3744238E+03 (-0.1428691E+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 = 1075.73572117 -Hartree energ DENC = -2866.07625812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10786439 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00491868 eigenvalues EBANDS = -268.07328018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.42378392 eV energy without entropy = 374.41886524 energy(sigma->0) = 374.42214436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706207E+03 (-0.3582084E+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 = 1075.73572117 -Hartree energ DENC = -2866.07625812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10786439 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00227666 eigenvalues EBANDS = -638.69131149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80311059 eV energy without entropy = 3.80083393 energy(sigma->0) = 3.80235171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005990E+03 (-0.1002785E+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 = 1075.73572117 -Hartree energ DENC = -2866.07625812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10786439 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01466964 eigenvalues EBANDS = -739.30273232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79591727 eV energy without entropy = -96.81058690 energy(sigma->0) = -96.80080715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4510127E+01 (-0.4497674E+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 = 1075.73572117 -Hartree energ DENC = -2866.07625812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10786439 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01722640 eigenvalues EBANDS = -743.81541576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30604393 eV energy without entropy = -101.32327034 energy(sigma->0) = -101.31178607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8680550E-01 (-0.8675628E-01) number of electron 49.9999990 magnetization augmentation part 2.7053462 magnetization Broyden mixing: rms(total) = 0.22796E+01 rms(broyden)= 0.22787E+01 rms(prec ) = 0.27831E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -2866.07625812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10786439 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01689942 eigenvalues EBANDS = -743.90189428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.39284943 eV energy without entropy = -101.40974886 energy(sigma->0) = -101.39848258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8722584E+01 (-0.3100709E+01) number of electron 49.9999993 magnetization augmentation part 2.1367794 magnetization Broyden mixing: rms(total) = 0.11935E+01 rms(broyden)= 0.11932E+01 rms(prec ) = 0.13263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -2968.27516699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97073176 PAW double counting = 3166.17241936 -3104.57460766 entropy T*S EENTRO = 0.01950079 eigenvalues EBANDS = -638.35401530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67026567 eV energy without entropy = -92.68976647 energy(sigma->0) = -92.67676594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8805165E+00 (-0.1733067E+00) number of electron 49.9999993 magnetization augmentation part 2.0506671 magnetization Broyden mixing: rms(total) = 0.47977E+00 rms(broyden)= 0.47970E+00 rms(prec ) = 0.58320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.1136 1.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -2994.93118474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17821378 PAW double counting = 4898.51945825 -4837.05296712 entropy T*S EENTRO = 0.01659469 eigenvalues EBANDS = -612.89073636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78974914 eV energy without entropy = -91.80634383 energy(sigma->0) = -91.79528070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773603E+00 (-0.5422765E-01) number of electron 49.9999993 magnetization augmentation part 2.0688282 magnetization Broyden mixing: rms(total) = 0.16176E+00 rms(broyden)= 0.16175E+00 rms(prec ) = 0.22005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.1971 1.1133 1.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3010.58705825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49255658 PAW double counting = 5677.52496546 -5616.07384949 entropy T*S EENTRO = 0.01455815 eigenvalues EBANDS = -598.15443369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41238888 eV energy without entropy = -91.42694703 energy(sigma->0) = -91.41724160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7971232E-01 (-0.1343393E-01) number of electron 49.9999992 magnetization augmentation part 2.0716615 magnetization Broyden mixing: rms(total) = 0.42089E-01 rms(broyden)= 0.42067E-01 rms(prec ) = 0.84286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5961 2.4498 1.1008 1.1008 1.7330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3026.17670966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49169005 PAW double counting = 5979.46366534 -5918.06496124 entropy T*S EENTRO = 0.01444175 eigenvalues EBANDS = -583.43167516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33267656 eV energy without entropy = -91.34711831 energy(sigma->0) = -91.33749048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7676470E-02 (-0.4652326E-02) number of electron 49.9999992 magnetization augmentation part 2.0605755 magnetization Broyden mixing: rms(total) = 0.30712E-01 rms(broyden)= 0.30700E-01 rms(prec ) = 0.52718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 2.5199 2.5199 0.9592 1.1769 1.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3036.24683376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88817139 PAW double counting = 5991.80376150 -5930.42109353 entropy T*S EENTRO = 0.01494288 eigenvalues EBANDS = -573.73482093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32500009 eV energy without entropy = -91.33994296 energy(sigma->0) = -91.32998105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.5013859E-02 (-0.1594630E-02) number of electron 49.9999992 magnetization augmentation part 2.0689851 magnetization Broyden mixing: rms(total) = 0.16208E-01 rms(broyden)= 0.16199E-01 rms(prec ) = 0.30339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 2.8475 2.0026 2.0026 0.9424 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3037.14608056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77468834 PAW double counting = 5905.61769744 -5844.18457313 entropy T*S EENTRO = 0.01489925 eigenvalues EBANDS = -572.77751765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33001395 eV energy without entropy = -91.34491319 energy(sigma->0) = -91.33498036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2755161E-02 (-0.3019085E-03) number of electron 49.9999992 magnetization augmentation part 2.0689318 magnetization Broyden mixing: rms(total) = 0.11543E-01 rms(broyden)= 0.11543E-01 rms(prec ) = 0.19327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8133 3.7150 2.4530 2.2248 1.1728 1.1728 0.9274 1.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3040.15746863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88462177 PAW double counting = 5931.17117928 -5869.73821699 entropy T*S EENTRO = 0.01489960 eigenvalues EBANDS = -569.87865650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33276911 eV energy without entropy = -91.34766871 energy(sigma->0) = -91.33773564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3687115E-02 (-0.2977066E-03) number of electron 49.9999992 magnetization augmentation part 2.0646277 magnetization Broyden mixing: rms(total) = 0.59543E-02 rms(broyden)= 0.59475E-02 rms(prec ) = 0.97674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 4.3445 2.5049 2.2262 1.4771 0.9699 1.0206 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.10000379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91927065 PAW double counting = 5937.72366019 -5876.29565634 entropy T*S EENTRO = 0.01501291 eigenvalues EBANDS = -567.96961221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33645622 eV energy without entropy = -91.35146913 energy(sigma->0) = -91.34146053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3073855E-02 (-0.9680786E-04) number of electron 49.9999992 magnetization augmentation part 2.0666341 magnetization Broyden mixing: rms(total) = 0.28495E-02 rms(broyden)= 0.28466E-02 rms(prec ) = 0.50269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9658 5.6912 2.7129 2.3403 1.7412 1.0980 1.0980 0.9295 1.0405 1.0405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.15623562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89682354 PAW double counting = 5933.14200422 -5871.70930852 entropy T*S EENTRO = 0.01503313 eigenvalues EBANDS = -567.89871917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33953008 eV energy without entropy = -91.35456321 energy(sigma->0) = -91.34454112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1418012E-02 (-0.1893680E-04) number of electron 49.9999992 magnetization augmentation part 2.0661293 magnetization Broyden mixing: rms(total) = 0.17774E-02 rms(broyden)= 0.17769E-02 rms(prec ) = 0.31161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9623 6.1473 2.7814 2.1512 2.1512 0.9503 0.9503 1.1572 1.1572 1.0883 1.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.44146116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90523273 PAW double counting = 5936.24288510 -5874.81323799 entropy T*S EENTRO = 0.01503730 eigenvalues EBANDS = -567.62027644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34094809 eV energy without entropy = -91.35598539 energy(sigma->0) = -91.34596052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1086790E-02 (-0.1394290E-04) number of electron 49.9999992 magnetization augmentation part 2.0664309 magnetization Broyden mixing: rms(total) = 0.99661E-03 rms(broyden)= 0.99555E-03 rms(prec ) = 0.17488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0530 6.9397 3.3449 2.5776 1.9860 1.4810 1.1530 1.1530 0.9432 0.9432 1.0307 1.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.34519607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89607219 PAW double counting = 5932.41452182 -5870.98325592 entropy T*S EENTRO = 0.01500992 eigenvalues EBANDS = -567.71005918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34203488 eV energy without entropy = -91.35704480 energy(sigma->0) = -91.34703819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4154178E-03 (-0.3499214E-05) number of electron 49.9999992 magnetization augmentation part 2.0663102 magnetization Broyden mixing: rms(total) = 0.97117E-03 rms(broyden)= 0.97105E-03 rms(prec ) = 0.13213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0434 7.1574 3.5111 2.5681 2.1569 1.7655 1.1484 1.1484 0.9276 0.9695 0.9695 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.38936449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89883807 PAW double counting = 5934.10626227 -5872.67565302 entropy T*S EENTRO = 0.01501449 eigenvalues EBANDS = -567.66841997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34245030 eV energy without entropy = -91.35746479 energy(sigma->0) = -91.34745513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1753298E-03 (-0.2418331E-05) number of electron 49.9999992 magnetization augmentation part 2.0662598 magnetization Broyden mixing: rms(total) = 0.41210E-03 rms(broyden)= 0.41153E-03 rms(prec ) = 0.57809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1153 7.4807 4.2980 2.5721 2.5721 1.7711 1.1400 1.1400 1.1631 1.1631 1.2749 0.9739 0.9739 0.9760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.35286986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89711836 PAW double counting = 5932.92522269 -5871.49438677 entropy T*S EENTRO = 0.01502876 eigenvalues EBANDS = -567.70361117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34262563 eV energy without entropy = -91.35765438 energy(sigma->0) = -91.34763521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7761803E-04 (-0.8518521E-06) number of electron 49.9999992 magnetization augmentation part 2.0662363 magnetization Broyden mixing: rms(total) = 0.33493E-03 rms(broyden)= 0.33483E-03 rms(prec ) = 0.43831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0848 7.7035 4.4616 2.6663 2.4331 1.9252 1.1551 1.1551 1.4336 1.1528 1.1528 0.9521 0.9521 1.0222 1.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.34080115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89666735 PAW double counting = 5933.01195861 -5871.58114827 entropy T*S EENTRO = 0.01502729 eigenvalues EBANDS = -567.71527944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34270325 eV energy without entropy = -91.35773053 energy(sigma->0) = -91.34771234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1783312E-04 (-0.2808831E-06) number of electron 49.9999992 magnetization augmentation part 2.0661631 magnetization Broyden mixing: rms(total) = 0.15851E-03 rms(broyden)= 0.15836E-03 rms(prec ) = 0.22075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0762 7.7562 4.6361 2.5993 2.5674 1.9353 1.4728 1.4728 1.2127 1.2127 1.1747 1.1747 1.0502 0.9400 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.35654685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89768091 PAW double counting = 5933.54051535 -5872.10992379 entropy T*S EENTRO = 0.01502440 eigenvalues EBANDS = -567.70034346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34272108 eV energy without entropy = -91.35774548 energy(sigma->0) = -91.34772921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1343581E-04 (-0.2374695E-06) number of electron 49.9999992 magnetization augmentation part 2.0661425 magnetization Broyden mixing: rms(total) = 0.16282E-03 rms(broyden)= 0.16270E-03 rms(prec ) = 0.21183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0910 7.9598 5.0586 3.0603 2.6627 1.9990 1.9990 1.2008 1.2008 1.1798 1.1798 1.1470 1.1470 0.9222 0.9222 0.9086 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.35678330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89768668 PAW double counting = 5933.29913172 -5871.86854251 entropy T*S EENTRO = 0.01502090 eigenvalues EBANDS = -567.70012036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34273451 eV energy without entropy = -91.35775541 energy(sigma->0) = -91.34774148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2426744E-05 (-0.6937859E-07) number of electron 49.9999992 magnetization augmentation part 2.0661425 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.73572117 -Hartree energ DENC = -3042.35388384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89750397 PAW double counting = 5933.26049951 -5871.82987350 entropy T*S EENTRO = 0.01502136 eigenvalues EBANDS = -567.70287681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34273694 eV energy without entropy = -91.35775830 energy(sigma->0) = -91.34774406 -------------------------------------------------------------------------------------------------------- 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 -79.7374 2 -79.7394 3 -79.7231 4 -79.7421 5 -93.1486 6 -93.1419 7 -93.1595 8 -93.1557 9 -39.6889 10 -39.6392 11 -39.6769 12 -39.6567 13 -39.7211 14 -39.7350 15 -40.5222 16 -39.6714 17 -39.6669 18 -40.5177 E-fermi : -5.7079 XC(G=0): -2.5988 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3451 2.00000 2 -23.8236 2.00000 3 -23.8079 2.00000 4 -23.2684 2.00000 5 -14.3322 2.00000 6 -13.1461 2.00000 7 -13.0559 2.00000 8 -11.1232 2.00000 9 -10.2697 2.00000 10 -9.6150 2.00000 11 -9.3358 2.00000 12 -9.2288 2.00000 13 -9.2024 2.00000 14 -9.0795 2.00000 15 -8.7791 2.00000 16 -8.6355 2.00000 17 -8.1738 2.00000 18 -7.6264 2.00000 19 -7.5649 2.00000 20 -7.2634 2.00000 21 -7.0573 2.00000 22 -6.8889 2.00000 23 -6.1846 2.00384 24 -6.1590 2.00644 25 -5.8704 1.98633 26 0.1656 0.00000 27 0.4013 0.00000 28 0.5458 0.00000 29 0.5574 0.00000 30 0.7330 0.00000 31 1.3125 0.00000 32 1.3906 0.00000 33 1.5222 0.00000 34 1.5899 0.00000 35 1.7117 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3455 2.00000 2 -23.8241 2.00000 3 -23.8083 2.00000 4 -23.2689 2.00000 5 -14.3324 2.00000 6 -13.1465 2.00000 7 -13.0561 2.00000 8 -11.1237 2.00000 9 -10.2680 2.00000 10 -9.6169 2.00000 11 -9.3355 2.00000 12 -9.2301 2.00000 13 -9.2032 2.00000 14 -9.0798 2.00000 15 -8.7792 2.00000 16 -8.6360 2.00000 17 -8.1747 2.00000 18 -7.6279 2.00000 19 -7.5653 2.00000 20 -7.2639 2.00000 21 -7.0577 2.00000 22 -6.8899 2.00000 23 -6.1852 2.00379 24 -6.1583 2.00652 25 -5.8758 1.99884 26 0.2955 0.00000 27 0.3614 0.00000 28 0.5018 0.00000 29 0.7188 0.00000 30 0.7384 0.00000 31 0.9984 0.00000 32 1.3738 0.00000 33 1.5800 0.00000 34 1.6643 0.00000 35 1.7254 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3457 2.00000 2 -23.8240 2.00000 3 -23.8082 2.00000 4 -23.2689 2.00000 5 -14.3319 2.00000 6 -13.1476 2.00000 7 -13.0565 2.00000 8 -11.1230 2.00000 9 -10.2330 2.00000 10 -9.6054 2.00000 11 -9.4889 2.00000 12 -9.2783 2.00000 13 -9.2013 2.00000 14 -8.9164 2.00000 15 -8.7600 2.00000 16 -8.6343 2.00000 17 -8.1983 2.00000 18 -7.6264 2.00000 19 -7.5651 2.00000 20 -7.2631 2.00000 21 -7.0580 2.00000 22 -6.9022 2.00000 23 -6.1871 2.00364 24 -6.1620 2.00607 25 -5.8667 1.97704 26 0.2588 0.00000 27 0.3977 0.00000 28 0.5005 0.00000 29 0.6599 0.00000 30 0.9355 0.00000 31 1.0290 0.00000 32 1.3378 0.00000 33 1.5198 0.00000 34 1.6732 0.00000 35 1.7334 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3455 2.00000 2 -23.8240 2.00000 3 -23.8083 2.00000 4 -23.2691 2.00000 5 -14.3324 2.00000 6 -13.1464 2.00000 7 -13.0561 2.00000 8 -11.1238 2.00000 9 -10.2696 2.00000 10 -9.6157 2.00000 11 -9.3362 2.00000 12 -9.2296 2.00000 13 -9.2026 2.00000 14 -9.0803 2.00000 15 -8.7795 2.00000 16 -8.6350 2.00000 17 -8.1749 2.00000 18 -7.6274 2.00000 19 -7.5656 2.00000 20 -7.2644 2.00000 21 -7.0563 2.00000 22 -6.8899 2.00000 23 -6.1866 2.00368 24 -6.1591 2.00643 25 -5.8728 1.99207 26 0.2564 0.00000 27 0.4576 0.00000 28 0.5423 0.00000 29 0.6691 0.00000 30 0.7626 0.00000 31 0.8064 0.00000 32 1.3620 0.00000 33 1.4620 0.00000 34 1.6794 0.00000 35 1.7538 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3456 2.00000 2 -23.8240 2.00000 3 -23.8083 2.00000 4 -23.2688 2.00000 5 -14.3320 2.00000 6 -13.1476 2.00000 7 -13.0564 2.00000 8 -11.1229 2.00000 9 -10.2311 2.00000 10 -9.6067 2.00000 11 -9.4886 2.00000 12 -9.2788 2.00000 13 -9.2019 2.00000 14 -8.9161 2.00000 15 -8.7597 2.00000 16 -8.6343 2.00000 17 -8.1986 2.00000 18 -7.6268 2.00000 19 -7.5647 2.00000 20 -7.2624 2.00000 21 -7.0580 2.00000 22 -6.9019 2.00000 23 -6.1875 2.00361 24 -6.1603 2.00628 25 -5.8714 1.98886 26 0.3275 0.00000 27 0.4631 0.00000 28 0.5544 0.00000 29 0.6464 0.00000 30 0.9373 0.00000 31 1.0672 0.00000 32 1.3159 0.00000 33 1.4429 0.00000 34 1.4818 0.00000 35 1.6629 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3457 2.00000 2 -23.8240 2.00000 3 -23.8082 2.00000 4 -23.2689 2.00000 5 -14.3319 2.00000 6 -13.1476 2.00000 7 -13.0565 2.00000 8 -11.1228 2.00000 9 -10.2328 2.00000 10 -9.6056 2.00000 11 -9.4888 2.00000 12 -9.2783 2.00000 13 -9.2017 2.00000 14 -8.9166 2.00000 15 -8.7599 2.00000 16 -8.6334 2.00000 17 -8.1987 2.00000 18 -7.6265 2.00000 19 -7.5650 2.00000 20 -7.2630 2.00000 21 -7.0567 2.00000 22 -6.9020 2.00000 23 -6.1885 2.00353 24 -6.1612 2.00617 25 -5.8685 1.98165 26 0.3320 0.00000 27 0.3762 0.00000 28 0.5539 0.00000 29 0.7397 0.00000 30 0.9531 0.00000 31 1.0532 0.00000 32 1.2603 0.00000 33 1.3719 0.00000 34 1.4874 0.00000 35 1.6592 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3456 2.00000 2 -23.8240 2.00000 3 -23.8083 2.00000 4 -23.2688 2.00000 5 -14.3325 2.00000 6 -13.1465 2.00000 7 -13.0561 2.00000 8 -11.1238 2.00000 9 -10.2677 2.00000 10 -9.6173 2.00000 11 -9.3355 2.00000 12 -9.2304 2.00000 13 -9.2029 2.00000 14 -9.0802 2.00000 15 -8.7791 2.00000 16 -8.6351 2.00000 17 -8.1753 2.00000 18 -7.6278 2.00000 19 -7.5654 2.00000 20 -7.2635 2.00000 21 -7.0564 2.00000 22 -6.8897 2.00000 23 -6.1866 2.00368 24 -6.1575 2.00663 25 -5.8777 2.00312 26 0.2910 0.00000 27 0.4122 0.00000 28 0.5373 0.00000 29 0.7276 0.00000 30 0.9071 0.00000 31 1.0201 0.00000 32 1.1778 0.00000 33 1.4008 0.00000 34 1.6442 0.00000 35 1.7634 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3452 2.00000 2 -23.8237 2.00000 3 -23.8079 2.00000 4 -23.2684 2.00000 5 -14.3318 2.00000 6 -13.1474 2.00000 7 -13.0562 2.00000 8 -11.1225 2.00000 9 -10.2306 2.00000 10 -9.6066 2.00000 11 -9.4882 2.00000 12 -9.2783 2.00000 13 -9.2021 2.00000 14 -8.9159 2.00000 15 -8.7595 2.00000 16 -8.6330 2.00000 17 -8.1988 2.00000 18 -7.6261 2.00000 19 -7.5642 2.00000 20 -7.2616 2.00000 21 -7.0563 2.00000 22 -6.9012 2.00000 23 -6.1884 2.00354 24 -6.1588 2.00646 25 -5.8727 1.99180 26 0.3475 0.00000 27 0.4385 0.00000 28 0.5689 0.00000 29 0.6968 0.00000 30 1.0746 0.00000 31 1.2204 0.00000 32 1.2783 0.00000 33 1.4701 0.00000 34 1.4781 0.00000 35 1.5669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.689 -16.774 -0.032 -0.021 0.000 0.040 0.026 -0.000 -16.774 20.583 0.040 0.026 -0.000 -0.051 -0.033 0.000 -0.032 0.040 -10.249 0.011 -0.037 12.661 -0.014 0.050 -0.021 0.026 0.011 -10.256 0.061 -0.014 12.669 -0.082 0.000 -0.000 -0.037 0.061 -10.365 0.050 -0.082 12.816 0.040 -0.051 12.661 -0.014 0.050 -15.559 0.019 -0.067 0.026 -0.033 -0.014 12.669 -0.082 0.019 -15.570 0.110 -0.000 0.000 0.050 -0.082 12.816 -0.067 0.110 -15.768 total augmentation occupancy for first ion, spin component: 1 3.026 0.582 0.111 0.071 -0.002 0.045 0.029 -0.001 0.582 0.141 0.102 0.067 -0.001 0.020 0.013 -0.000 0.111 0.102 2.256 -0.027 0.075 0.271 -0.016 0.051 0.071 0.067 -0.027 2.291 -0.119 -0.015 0.284 -0.083 -0.002 -0.001 0.075 -0.119 2.498 0.051 -0.083 0.431 0.045 0.020 0.271 -0.015 0.051 0.036 -0.005 0.015 0.029 0.013 -0.016 0.284 -0.083 -0.005 0.041 -0.023 -0.001 -0.000 0.051 -0.083 0.431 0.015 -0.023 0.083 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 269.34741 1192.65452 -386.26826 -35.69555 -53.64270 -710.60779 Hartree 933.79879 1649.58661 458.96334 -32.00560 -38.20367 -461.99057 E(xc) -204.58862 -204.07268 -205.01712 0.08789 -0.01972 -0.59874 Local -1778.55173 -3399.51217 -665.68268 70.95553 90.90014 1149.46256 n-local 14.64485 13.85806 15.42838 -0.80502 0.11212 0.97576 augment 7.54731 7.02982 8.04203 0.02599 0.03016 0.74218 Kinetic 747.82378 730.59336 764.07744 -2.19813 0.74387 21.68174 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4451591 -2.3294346 -2.9238218 0.3651097 -0.0797980 -0.3348597 in kB -3.9175784 -3.7321673 -4.6844810 0.5849705 -0.1278505 -0.5365047 external PRESSURE = -4.1114089 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 ----------------------------------------------------------------------------------------------- -.302E+02 0.176E+03 0.633E+02 0.302E+02 -.189E+03 -.718E+02 -.244E-01 0.129E+02 0.845E+01 0.647E-04 -.232E-03 -.813E-04 -.166E+03 -.544E+02 0.122E+03 0.178E+03 0.585E+02 -.133E+03 -.117E+02 -.391E+01 0.112E+02 0.287E-03 0.180E-03 -.387E-03 0.971E+02 0.602E+02 -.191E+03 -.977E+02 -.668E+02 0.211E+03 0.581E+00 0.652E+01 -.203E+02 -.183E-03 0.839E-04 0.222E-03 0.984E+02 -.147E+03 0.375E+02 -.112E+03 0.154E+03 -.479E+02 0.136E+02 -.663E+01 0.104E+02 -.103E-03 0.183E-03 0.289E-04 0.112E+03 0.141E+03 -.121E+02 -.115E+03 -.143E+03 0.117E+02 0.236E+01 0.266E+01 0.457E+00 -.147E-03 -.138E-03 0.757E-04 -.163E+03 0.897E+02 0.378E+02 0.166E+03 -.914E+02 -.379E+02 -.311E+01 0.164E+01 0.737E-01 0.549E-04 0.832E-03 -.246E-03 0.996E+02 -.985E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.145E+01 -.187E+01 -.222E+01 0.441E-04 0.203E-03 0.270E-05 -.654E+02 -.156E+03 0.725E+02 0.661E+02 0.159E+03 -.732E+02 -.674E+00 -.328E+01 0.578E+00 0.279E-03 -.610E-03 -.126E-03 0.914E+01 0.414E+02 -.298E+02 -.912E+01 -.440E+02 0.317E+02 -.127E-01 0.262E+01 -.187E+01 -.163E-04 -.566E-04 0.326E-04 0.438E+02 0.160E+02 0.289E+02 -.462E+02 -.161E+02 -.310E+02 0.236E+01 0.130E+00 0.210E+01 -.261E-04 -.911E-05 -.282E-05 -.279E+02 0.259E+02 0.407E+02 0.289E+02 -.273E+02 -.435E+02 -.106E+01 0.142E+01 0.270E+01 0.365E-05 0.195E-04 -.456E-04 -.434E+02 0.136E+02 -.292E+02 0.455E+02 -.139E+02 0.316E+02 -.206E+01 0.336E+00 -.239E+01 0.228E-04 0.386E-04 0.192E-04 0.496E+02 -.194E+02 -.103E+02 -.528E+02 0.203E+02 0.101E+02 0.309E+01 -.873E+00 0.210E+00 0.389E-05 0.787E-05 0.321E-04 -.924E+01 -.244E+02 -.485E+02 0.107E+02 0.256E+02 0.511E+02 -.144E+01 -.118E+01 -.261E+01 0.631E-05 0.313E-04 0.390E-04 -.112E+01 -.147E+02 0.414E+01 0.405E+01 0.194E+02 -.358E+01 -.271E+01 -.440E+01 -.525E+00 0.243E-04 -.195E-04 0.156E-04 0.487E+01 -.279E+02 0.467E+02 -.566E+01 0.291E+02 -.495E+02 0.870E+00 -.121E+01 0.283E+01 0.226E-04 -.647E-05 -.306E-04 -.337E+02 -.380E+02 -.165E+02 0.356E+02 0.400E+02 0.182E+02 -.184E+01 -.195E+01 -.169E+01 -.178E-04 -.962E-05 -.841E-05 0.231E+02 0.895E+01 0.849E+01 -.261E+02 -.137E+02 -.907E+01 0.272E+01 0.443E+01 0.530E+00 0.487E-04 0.114E-04 0.206E-04 ----------------------------------------------------------------------------------------------- -.246E+01 -.735E+01 -.796E+01 -.568E-13 0.142E-13 -.782E-13 0.243E+01 0.732E+01 0.796E+01 0.368E-03 0.509E-03 -.439E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72626 2.24418 4.93909 0.020811 -0.036358 -0.023636 5.92870 4.55333 4.21828 -0.062520 0.160719 -0.000028 3.13625 3.50065 6.74348 0.008494 -0.118177 -0.062319 3.72062 5.70958 5.30429 -0.077383 -0.081062 0.097207 3.31619 2.18265 5.76774 -0.120246 0.019340 0.069773 6.14204 2.95905 4.52539 -0.014070 -0.082856 -0.008361 3.00190 5.13723 6.66993 0.030342 0.045441 -0.110184 5.11117 5.95668 4.46945 0.045031 0.024300 -0.064234 3.32404 0.97665 6.63228 0.018387 0.018138 0.052855 2.20325 2.12825 4.77853 0.008142 0.026089 0.004826 6.63132 2.30652 3.28820 0.024636 -0.009382 -0.052147 7.10666 2.80504 5.64564 0.042977 0.016545 0.045794 1.57659 5.53487 6.58084 -0.079269 -0.017843 0.048005 3.67007 5.68638 7.87677 0.020121 0.035825 0.043459 3.09842 9.13770 4.76764 0.219753 0.348513 0.035512 4.71605 6.52139 3.15188 0.080963 -0.005596 0.018057 5.97788 6.87385 5.25846 0.054081 0.018090 -0.041526 2.71343 8.51116 4.69269 -0.220248 -0.361728 -0.053054 ----------------------------------------------------------------------------------- total drift: -0.026458 -0.035308 0.001361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3427369417 eV energy without entropy= -91.3577583040 energy(sigma->0) = -91.34774406 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.983 0.005 4.221 2 1.234 2.979 0.005 4.218 3 1.238 2.969 0.005 4.212 4 1.236 2.975 0.005 4.216 5 0.672 0.956 0.307 1.935 6 0.671 0.959 0.312 1.943 7 0.674 0.959 0.305 1.938 8 0.672 0.955 0.308 1.935 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.932 User time (sec): 157.152 System time (sec): 0.780 Elapsed time (sec): 158.120 Maximum memory used (kb): 889000. Average memory used (kb): N/A Minor page faults: 162602 Major page faults: 0 Voluntary context switches: 2087