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 04:44:40 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 0.474 0.237 0.487- 5 1.64 6 1.64 2 0.543 0.496 0.488- 8 1.64 6 1.64 3 0.293 0.362 0.646- 5 1.63 7 1.63 4 0.212 0.590 0.518- 18 0.97 7 1.67 5 0.329 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.64 6 0.598 0.343 0.464- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.253 0.520 0.664- 13 1.49 14 1.49 3 1.63 4 1.67 8 0.557 0.651 0.439- 15 1.49 17 1.49 16 1.50 2 1.64 9 0.339 0.116 0.664- 5 1.49 10 0.226 0.202 0.461- 5 1.49 11 0.646 0.330 0.324- 6 1.48 12 0.703 0.314 0.563- 6 1.48 13 0.135 0.525 0.753- 7 1.49 14 0.368 0.593 0.725- 7 1.49 15 0.459 0.725 0.524- 8 1.49 16 0.517 0.667 0.294- 8 1.50 17 0.695 0.705 0.457- 8 1.49 18 0.264 0.669 0.496- 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) 0.473852310 0.237468840 0.487400060 0.543219860 0.495823510 0.488065620 0.293054640 0.362469960 0.646116860 0.212350730 0.590385720 0.518296400 0.329325540 0.226096110 0.564261140 0.597542020 0.343085160 0.463549310 0.253253500 0.520015840 0.663677560 0.556588230 0.651416360 0.438747280 0.338982960 0.115731810 0.663575660 0.225662850 0.201540010 0.460720120 0.645935180 0.329825180 0.324465160 0.703350350 0.313701540 0.563026540 0.134751360 0.525354490 0.753337510 0.367932200 0.593191290 0.724512380 0.458618200 0.724891600 0.524039240 0.517043350 0.666822920 0.294388840 0.694598590 0.705456430 0.456947160 0.264024130 0.669241160 0.495931300 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) 0.47385231 0.23746884 0.48740006 0.54321986 0.49582351 0.48806562 0.29305464 0.36246996 0.64611686 0.21235073 0.59038572 0.51829640 0.32932554 0.22609611 0.56426114 0.59754202 0.34308516 0.46354931 0.25325350 0.52001584 0.66367756 0.55658823 0.65141636 0.43874728 0.33898296 0.11573181 0.66357566 0.22566285 0.20154001 0.46072012 0.64593518 0.32982518 0.32446516 0.70335035 0.31370154 0.56302654 0.13475136 0.52535449 0.75333751 0.36793220 0.59319129 0.72451238 0.45861820 0.72489160 0.52403924 0.51704335 0.66682292 0.29438884 0.69459859 0.70545643 0.45694716 0.26402413 0.66924116 0.49593130 position of ions in cartesian coordinates (Angst): 4.73852310 2.37468840 4.87400060 5.43219860 4.95823510 4.88065620 2.93054640 3.62469960 6.46116860 2.12350730 5.90385720 5.18296400 3.29325540 2.26096110 5.64261140 5.97542020 3.43085160 4.63549310 2.53253500 5.20015840 6.63677560 5.56588230 6.51416360 4.38747280 3.38982960 1.15731810 6.63575660 2.25662850 2.01540010 4.60720120 6.45935180 3.29825180 3.24465160 7.03350350 3.13701540 5.63026540 1.34751360 5.25354490 7.53337510 3.67932200 5.93191290 7.24512380 4.58618200 7.24891600 5.24039240 5.17043350 6.66822920 2.94388840 6.94598590 7.05456430 4.56947160 2.64024130 6.69241160 4.95931300 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1334 Maximum index for augmentation-charges 4071 (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) : 0.3704315E+03 (-0.1430564E+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 = 996.99305709 -Hartree energ DENC = -2789.74753768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12010086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02047267 eigenvalues EBANDS = -269.63842738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.43153822 eV energy without entropy = 370.45201088 energy(sigma->0) = 370.43836244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3669707E+03 (-0.3542657E+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 = 996.99305709 -Hartree energ DENC = -2789.74753768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12010086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00933541 eigenvalues EBANDS = -636.63894418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46082949 eV energy without entropy = 3.45149408 energy(sigma->0) = 3.45771768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9887534E+02 (-0.9854726E+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 = 996.99305709 -Hartree energ DENC = -2789.74753768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12010086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02073953 eigenvalues EBANDS = -735.52568975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41451197 eV energy without entropy = -95.43525149 energy(sigma->0) = -95.42142514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4599516E+01 (-0.4588935E+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 = 996.99305709 -Hartree energ DENC = -2789.74753768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12010086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02795518 eigenvalues EBANDS = -740.13242140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01402796 eV energy without entropy = -100.04198314 energy(sigma->0) = -100.02334635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9438040E-01 (-0.9433216E-01) number of electron 49.9999914 magnetization augmentation part 2.6672361 magnetization Broyden mixing: rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01 rms(prec ) = 0.27320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2789.74753768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12010086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02774605 eigenvalues EBANDS = -740.22659267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10840836 eV energy without entropy = -100.13615441 energy(sigma->0) = -100.11765704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8535542E+01 (-0.3038539E+01) number of electron 49.9999921 magnetization augmentation part 2.1110899 magnetization Broyden mixing: rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01 rms(prec ) = 0.13067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 1.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2891.95391339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82256724 PAW double counting = 3114.90622372 -3053.31148709 entropy T*S EENTRO = 0.02464575 eigenvalues EBANDS = -634.68911133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57286681 eV energy without entropy = -91.59751256 energy(sigma->0) = -91.58108206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8059083E+00 (-0.1839561E+00) number of electron 49.9999922 magnetization augmentation part 2.0218969 magnetization Broyden mixing: rms(total) = 0.48160E+00 rms(broyden)= 0.48153E+00 rms(prec ) = 0.58763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1363 1.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2918.58871011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92181194 PAW double counting = 4769.15300238 -4707.67847054 entropy T*S EENTRO = 0.02440836 eigenvalues EBANDS = -609.22720886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76695855 eV energy without entropy = -90.79136691 energy(sigma->0) = -90.77509467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3739143E+00 (-0.5200544E-01) number of electron 49.9999923 magnetization augmentation part 2.0447034 magnetization Broyden mixing: rms(total) = 0.17123E+00 rms(broyden)= 0.17121E+00 rms(prec ) = 0.23299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.2147 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2933.59033689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12738730 PAW double counting = 5477.00644098 -5415.53703594 entropy T*S EENTRO = 0.02423825 eigenvalues EBANDS = -595.05194626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39304427 eV energy without entropy = -90.41728252 energy(sigma->0) = -90.40112369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8929362E-01 (-0.1417882E-01) number of electron 49.9999924 magnetization augmentation part 2.0483632 magnetization Broyden mixing: rms(total) = 0.43747E-01 rms(broyden)= 0.43722E-01 rms(prec ) = 0.87634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 2.3358 1.1157 1.1157 1.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2949.90999285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15841256 PAW double counting = 5800.57208995 -5739.16171165 entropy T*S EENTRO = 0.02443848 eigenvalues EBANDS = -579.61519543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30375065 eV energy without entropy = -90.32818913 energy(sigma->0) = -90.31189681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.7380311E-02 (-0.4337390E-02) number of electron 49.9999924 magnetization augmentation part 2.0375493 magnetization Broyden mixing: rms(total) = 0.31720E-01 rms(broyden)= 0.31705E-01 rms(prec ) = 0.56017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 2.1900 2.1900 0.8964 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2958.45326392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50049689 PAW double counting = 5828.83236219 -5767.43451925 entropy T*S EENTRO = 0.02442184 eigenvalues EBANDS = -571.39407639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29637034 eV energy without entropy = -90.32079219 energy(sigma->0) = -90.30451096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2631005E-02 (-0.6031633E-03) number of electron 49.9999924 magnetization augmentation part 2.0382453 magnetization Broyden mixing: rms(total) = 0.17149E-01 rms(broyden)= 0.17147E-01 rms(prec ) = 0.37371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.6057 2.1064 1.0145 1.0145 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2959.93196818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48485855 PAW double counting = 5786.88581297 -5725.46020864 entropy T*S EENTRO = 0.02449011 eigenvalues EBANDS = -569.93019445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29900135 eV energy without entropy = -90.32349146 energy(sigma->0) = -90.30716472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2670828E-02 (-0.7208502E-03) number of electron 49.9999924 magnetization augmentation part 2.0438656 magnetization Broyden mixing: rms(total) = 0.11991E-01 rms(broyden)= 0.11978E-01 rms(prec ) = 0.24672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 2.6644 2.6644 1.0374 1.1203 1.1203 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2962.19302829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53262755 PAW double counting = 5774.78651762 -5713.34310377 entropy T*S EENTRO = 0.02430799 eigenvalues EBANDS = -567.73720156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30167218 eV energy without entropy = -90.32598016 energy(sigma->0) = -90.30977484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2955796E-02 (-0.1158644E-03) number of electron 49.9999924 magnetization augmentation part 2.0429632 magnetization Broyden mixing: rms(total) = 0.77365E-02 rms(broyden)= 0.77357E-02 rms(prec ) = 0.15413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6581 3.6157 2.4896 2.0003 0.9340 1.0534 1.0534 1.0590 1.0590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2963.81121304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54501357 PAW double counting = 5757.35141376 -5695.90456502 entropy T*S EENTRO = 0.02426380 eigenvalues EBANDS = -566.13774933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30462797 eV energy without entropy = -90.32889178 energy(sigma->0) = -90.31271591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3181103E-02 (-0.1406216E-03) number of electron 49.9999924 magnetization augmentation part 2.0411513 magnetization Broyden mixing: rms(total) = 0.45435E-02 rms(broyden)= 0.45401E-02 rms(prec ) = 0.85168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8019 4.8459 2.7163 2.2650 1.1884 1.1256 1.1256 0.9374 1.0066 1.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.36031596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58055733 PAW double counting = 5770.38569780 -5708.93989609 entropy T*S EENTRO = 0.02426064 eigenvalues EBANDS = -564.62632108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30780907 eV energy without entropy = -90.33206971 energy(sigma->0) = -90.31589595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3176326E-02 (-0.4288434E-04) number of electron 49.9999924 magnetization augmentation part 2.0406389 magnetization Broyden mixing: rms(total) = 0.36571E-02 rms(broyden)= 0.36562E-02 rms(prec ) = 0.54986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7987 5.3856 2.7237 2.3213 1.5058 1.0351 1.0351 1.0697 1.0697 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.78329464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57869921 PAW double counting = 5769.95466428 -5708.51067365 entropy T*S EENTRO = 0.02420610 eigenvalues EBANDS = -564.20279498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31098540 eV energy without entropy = -90.33519150 energy(sigma->0) = -90.31905410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1392838E-02 (-0.3175114E-04) number of electron 49.9999924 magnetization augmentation part 2.0418920 magnetization Broyden mixing: rms(total) = 0.18496E-02 rms(broyden)= 0.18472E-02 rms(prec ) = 0.30787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 6.5358 3.0689 2.4998 1.8661 1.0109 1.0109 0.9222 1.0125 1.0125 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.76322843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56945845 PAW double counting = 5766.91557372 -5705.46840534 entropy T*S EENTRO = 0.02419159 eigenvalues EBANDS = -564.21817652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31237824 eV energy without entropy = -90.33656983 energy(sigma->0) = -90.32044210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.8599404E-03 (-0.8428054E-05) number of electron 49.9999924 magnetization augmentation part 2.0420257 magnetization Broyden mixing: rms(total) = 0.17764E-02 rms(broyden)= 0.17762E-02 rms(prec ) = 0.23467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 6.7406 3.1404 2.3444 2.3444 1.0322 1.0322 1.0491 1.0491 1.0785 1.0785 0.8857 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.79630826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56756616 PAW double counting = 5767.77421974 -5706.32671524 entropy T*S EENTRO = 0.02420659 eigenvalues EBANDS = -564.18441546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31323818 eV energy without entropy = -90.33744477 energy(sigma->0) = -90.32130704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3142966E-03 (-0.4865730E-05) number of electron 49.9999924 magnetization augmentation part 2.0418889 magnetization Broyden mixing: rms(total) = 0.95708E-03 rms(broyden)= 0.95656E-03 rms(prec ) = 0.12532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 7.1643 3.8642 2.6349 2.1726 1.7048 1.0400 1.0400 0.9196 0.9196 1.0700 1.0700 1.0612 1.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.76175597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56535844 PAW double counting = 5767.87646982 -5706.42845229 entropy T*S EENTRO = 0.02421363 eigenvalues EBANDS = -564.21759439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31355248 eV energy without entropy = -90.33776611 energy(sigma->0) = -90.32162369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1121202E-03 (-0.1432420E-05) number of electron 49.9999924 magnetization augmentation part 2.0416542 magnetization Broyden mixing: rms(total) = 0.33303E-03 rms(broyden)= 0.33251E-03 rms(prec ) = 0.49805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9557 7.3193 4.1078 2.7239 2.2720 1.8876 1.0420 1.0420 1.0535 1.0535 1.0753 1.0753 0.9733 0.8768 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.80049383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56806550 PAW double counting = 5769.60465442 -5708.15731765 entropy T*S EENTRO = 0.02421053 eigenvalues EBANDS = -564.18099186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31366460 eV energy without entropy = -90.33787512 energy(sigma->0) = -90.32173477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.6070548E-04 (-0.8330570E-06) number of electron 49.9999924 magnetization augmentation part 2.0415358 magnetization Broyden mixing: rms(total) = 0.33541E-03 rms(broyden)= 0.33527E-03 rms(prec ) = 0.43748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9737 7.7061 4.3942 2.6356 2.4663 1.7215 1.5030 1.0974 1.0974 0.9112 0.9668 0.9668 1.0418 1.0418 1.0278 1.0278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.79810419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56826747 PAW double counting = 5769.56119431 -5708.11407573 entropy T*S EENTRO = 0.02420904 eigenvalues EBANDS = -564.18342450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31372530 eV energy without entropy = -90.33793434 energy(sigma->0) = -90.32179498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2594113E-04 (-0.2773982E-06) number of electron 49.9999924 magnetization augmentation part 2.0415310 magnetization Broyden mixing: rms(total) = 0.20623E-03 rms(broyden)= 0.20620E-03 rms(prec ) = 0.26961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 7.8725 4.6867 2.6992 2.6992 1.9682 1.9682 1.0417 1.0417 1.0226 1.0226 1.1290 1.1290 0.9668 0.9668 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.78267562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56746969 PAW double counting = 5768.99066848 -5707.54353767 entropy T*S EENTRO = 0.02420845 eigenvalues EBANDS = -564.19809286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31375124 eV energy without entropy = -90.33795969 energy(sigma->0) = -90.32182072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1033393E-04 (-0.2709321E-06) number of electron 49.9999924 magnetization augmentation part 2.0415975 magnetization Broyden mixing: rms(total) = 0.15552E-03 rms(broyden)= 0.15542E-03 rms(prec ) = 0.20197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9557 7.8907 4.7597 2.8343 2.5922 2.1231 1.5809 1.0491 1.0491 1.0617 1.0617 1.1948 1.1948 1.1048 1.1048 0.9427 0.9427 0.7597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.77315860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56697182 PAW double counting = 5768.50148189 -5707.05425781 entropy T*S EENTRO = 0.02420850 eigenvalues EBANDS = -564.20721566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31376158 eV energy without entropy = -90.33797008 energy(sigma->0) = -90.32183108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.7906528E-06 (-0.6453685E-07) number of electron 49.9999924 magnetization augmentation part 2.0415975 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.99305709 -Hartree energ DENC = -2965.77990560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56739221 PAW double counting = 5768.59011721 -5707.14296201 entropy T*S EENTRO = 0.02420793 eigenvalues EBANDS = -564.20082038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31376237 eV energy without entropy = -90.33797030 energy(sigma->0) = -90.32183168 -------------------------------------------------------------------------------------------------------- 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 -79.6691 2 -79.8442 3 -79.6512 4 -79.4951 5 -93.0830 6 -93.1501 7 -92.8829 8 -92.9465 9 -39.6562 10 -39.6608 11 -39.7680 12 -39.6801 13 -39.3692 14 -39.4924 15 -40.0128 16 -39.7800 17 -39.9260 18 -43.8444 E-fermi : -5.7322 XC(G=0): -2.6241 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2594 2.00000 2 -23.9997 2.00000 3 -23.7269 2.00000 4 -23.3746 2.00000 5 -14.0780 2.00000 6 -13.4826 2.00000 7 -12.4967 2.00000 8 -11.4776 2.00000 9 -10.6190 2.00000 10 -9.7984 2.00000 11 -9.7361 2.00000 12 -9.3101 2.00000 13 -8.8940 2.00000 14 -8.8291 2.00000 15 -8.5102 2.00000 16 -7.9706 2.00000 17 -7.9496 2.00000 18 -7.7549 2.00000 19 -7.1780 2.00000 20 -6.9736 2.00000 21 -6.7482 2.00000 22 -6.6360 2.00000 23 -6.3784 2.00005 24 -6.0258 2.05810 25 -5.8785 1.94076 26 -0.0965 0.00000 27 0.0706 0.00000 28 0.4133 0.00000 29 0.6515 0.00000 30 0.8454 0.00000 31 1.3159 0.00000 32 1.3969 0.00000 33 1.5130 0.00000 34 1.5667 0.00000 35 1.7696 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2600 2.00000 2 -24.0001 2.00000 3 -23.7275 2.00000 4 -23.3750 2.00000 5 -14.0783 2.00000 6 -13.4829 2.00000 7 -12.4973 2.00000 8 -11.4776 2.00000 9 -10.6194 2.00000 10 -9.7984 2.00000 11 -9.7355 2.00000 12 -9.3116 2.00000 13 -8.8942 2.00000 14 -8.8313 2.00000 15 -8.5104 2.00000 16 -7.9696 2.00000 17 -7.9509 2.00000 18 -7.7541 2.00000 19 -7.1794 2.00000 20 -6.9748 2.00000 21 -6.7482 2.00000 22 -6.6402 2.00000 23 -6.3790 2.00005 24 -6.0248 2.05852 25 -5.8824 1.95295 26 -0.0313 0.00000 27 0.2991 0.00000 28 0.4067 0.00000 29 0.5997 0.00000 30 0.8822 0.00000 31 0.9646 0.00000 32 1.2827 0.00000 33 1.4562 0.00000 34 1.5212 0.00000 35 1.6687 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2600 2.00000 2 -24.0001 2.00000 3 -23.7274 2.00000 4 -23.3751 2.00000 5 -14.0776 2.00000 6 -13.4831 2.00000 7 -12.4989 2.00000 8 -11.4784 2.00000 9 -10.6147 2.00000 10 -9.7968 2.00000 11 -9.7439 2.00000 12 -9.3099 2.00000 13 -8.8930 2.00000 14 -8.8277 2.00000 15 -8.5124 2.00000 16 -7.9720 2.00000 17 -7.9521 2.00000 18 -7.7565 2.00000 19 -7.1780 2.00000 20 -6.9709 2.00000 21 -6.7524 2.00000 22 -6.6307 2.00000 23 -6.3831 2.00004 24 -6.0261 2.05799 25 -5.8755 1.93116 26 -0.0430 0.00000 27 0.1207 0.00000 28 0.5643 0.00000 29 0.5859 0.00000 30 0.7163 0.00000 31 1.0489 0.00000 32 1.3756 0.00000 33 1.3831 0.00000 34 1.5650 0.00000 35 1.7774 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2599 2.00000 2 -24.0002 2.00000 3 -23.7275 2.00000 4 -23.3750 2.00000 5 -14.0782 2.00000 6 -13.4828 2.00000 7 -12.4971 2.00000 8 -11.4782 2.00000 9 -10.6193 2.00000 10 -9.7990 2.00000 11 -9.7365 2.00000 12 -9.3105 2.00000 13 -8.8944 2.00000 14 -8.8295 2.00000 15 -8.5111 2.00000 16 -7.9710 2.00000 17 -7.9500 2.00000 18 -7.7555 2.00000 19 -7.1779 2.00000 20 -6.9747 2.00000 21 -6.7490 2.00000 22 -6.6365 2.00000 23 -6.3796 2.00005 24 -6.0262 2.05792 25 -5.8793 1.94327 26 -0.0921 0.00000 27 0.1242 0.00000 28 0.5655 0.00000 29 0.6438 0.00000 30 0.7460 0.00000 31 1.1330 0.00000 32 1.2783 0.00000 33 1.4928 0.00000 34 1.6522 0.00000 35 1.7063 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2599 2.00000 2 -24.0001 2.00000 3 -23.7275 2.00000 4 -23.3749 2.00000 5 -14.0775 2.00000 6 -13.4831 2.00000 7 -12.4991 2.00000 8 -11.4778 2.00000 9 -10.6147 2.00000 10 -9.7963 2.00000 11 -9.7429 2.00000 12 -9.3110 2.00000 13 -8.8927 2.00000 14 -8.8295 2.00000 15 -8.5120 2.00000 16 -7.9713 2.00000 17 -7.9519 2.00000 18 -7.7549 2.00000 19 -7.1788 2.00000 20 -6.9714 2.00000 21 -6.7516 2.00000 22 -6.6341 2.00000 23 -6.3832 2.00004 24 -6.0243 2.05872 25 -5.8783 1.94025 26 0.0407 0.00000 27 0.3169 0.00000 28 0.4479 0.00000 29 0.6843 0.00000 30 0.7562 0.00000 31 0.9397 0.00000 32 1.2666 0.00000 33 1.3105 0.00000 34 1.4495 0.00000 35 1.5429 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2599 2.00000 2 -24.0002 2.00000 3 -23.7274 2.00000 4 -23.3750 2.00000 5 -14.0775 2.00000 6 -13.4830 2.00000 7 -12.4989 2.00000 8 -11.4782 2.00000 9 -10.6146 2.00000 10 -9.7970 2.00000 11 -9.7438 2.00000 12 -9.3099 2.00000 13 -8.8931 2.00000 14 -8.8276 2.00000 15 -8.5128 2.00000 16 -7.9719 2.00000 17 -7.9519 2.00000 18 -7.7564 2.00000 19 -7.1772 2.00000 20 -6.9712 2.00000 21 -6.7526 2.00000 22 -6.6306 2.00000 23 -6.3835 2.00004 24 -6.0258 2.05811 25 -5.8754 1.93073 26 -0.0349 0.00000 27 0.1368 0.00000 28 0.5715 0.00000 29 0.7044 0.00000 30 0.8355 0.00000 31 1.0365 0.00000 32 1.1890 0.00000 33 1.3149 0.00000 34 1.4716 0.00000 35 1.5715 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2599 2.00000 2 -24.0001 2.00000 3 -23.7275 2.00000 4 -23.3750 2.00000 5 -14.0783 2.00000 6 -13.4829 2.00000 7 -12.4974 2.00000 8 -11.4776 2.00000 9 -10.6192 2.00000 10 -9.7986 2.00000 11 -9.7356 2.00000 12 -9.3117 2.00000 13 -8.8941 2.00000 14 -8.8312 2.00000 15 -8.5107 2.00000 16 -7.9695 2.00000 17 -7.9508 2.00000 18 -7.7538 2.00000 19 -7.1785 2.00000 20 -6.9753 2.00000 21 -6.7482 2.00000 22 -6.6400 2.00000 23 -6.3794 2.00005 24 -6.0241 2.05884 25 -5.8825 1.95327 26 -0.0281 0.00000 27 0.3153 0.00000 28 0.4931 0.00000 29 0.7108 0.00000 30 0.8666 0.00000 31 0.9732 0.00000 32 1.1310 0.00000 33 1.3460 0.00000 34 1.5063 0.00000 35 1.6192 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2595 2.00000 2 -23.9998 2.00000 3 -23.7270 2.00000 4 -23.3746 2.00000 5 -14.0774 2.00000 6 -13.4829 2.00000 7 -12.4988 2.00000 8 -11.4774 2.00000 9 -10.6143 2.00000 10 -9.7963 2.00000 11 -9.7426 2.00000 12 -9.3108 2.00000 13 -8.8923 2.00000 14 -8.8292 2.00000 15 -8.5118 2.00000 16 -7.9708 2.00000 17 -7.9514 2.00000 18 -7.7543 2.00000 19 -7.1774 2.00000 20 -6.9710 2.00000 21 -6.7511 2.00000 22 -6.6335 2.00000 23 -6.3833 2.00004 24 -6.0230 2.05927 25 -5.8782 1.93978 26 0.0534 0.00000 27 0.3002 0.00000 28 0.4676 0.00000 29 0.7300 0.00000 30 0.9633 0.00000 31 1.0303 0.00000 32 1.1459 0.00000 33 1.2206 0.00000 34 1.3405 0.00000 35 1.5910 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 13.675 -16.756 -0.044 -0.025 0.009 0.055 0.031 -0.012 -16.756 20.560 0.056 0.032 -0.012 -0.071 -0.040 0.015 -0.044 0.056 -10.258 0.011 -0.050 12.672 -0.014 0.066 -0.025 0.032 0.011 -10.236 0.049 -0.014 12.643 -0.066 0.009 -0.012 -0.050 0.049 -10.341 0.066 -0.066 12.783 0.055 -0.071 12.672 -0.014 0.066 -15.574 0.019 -0.089 0.031 -0.040 -0.014 12.643 -0.066 0.019 -15.534 0.089 -0.012 0.015 0.066 -0.066 12.783 -0.089 0.089 -15.722 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.155 0.087 -0.036 0.063 0.036 -0.015 0.573 0.140 0.144 0.080 -0.031 0.029 0.016 -0.007 0.155 0.144 2.291 -0.024 0.100 0.298 -0.015 0.069 0.087 0.080 -0.024 2.273 -0.093 -0.015 0.272 -0.067 -0.036 -0.031 0.100 -0.093 2.461 0.069 -0.067 0.412 0.063 0.029 0.298 -0.015 0.069 0.043 -0.005 0.019 0.036 0.016 -0.015 0.272 -0.067 -0.005 0.038 -0.018 -0.015 -0.007 0.069 -0.067 0.412 0.019 -0.018 0.077 ------------------------ 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 468.91259 1132.95785 -604.87945 -37.27162 -109.12234 -460.03532 Hartree 1179.45921 1513.19693 273.12567 -46.02441 -67.18039 -323.80021 E(xc) -204.37808 -203.50750 -204.68998 0.12930 -0.10249 -0.29593 Local -2235.30126 -3188.14086 -265.42228 91.13102 170.12849 772.67505 n-local 16.72571 16.45748 17.01117 0.38609 -1.21870 -0.18797 augment 7.66113 5.90801 8.06538 -0.59751 0.50115 0.43292 Kinetic 757.14980 714.18201 766.18329 -7.69934 7.22514 10.64324 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2378508 -1.4130151 -3.0731382 0.0535240 0.2308664 -0.5682135 in kB -3.5854339 -2.2639008 -4.9237123 0.0857549 0.3698890 -0.9103787 external PRESSURE = -3.5910157 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 ----------------------------------------------------------------------------------------------- -.582E+02 0.190E+03 0.818E+02 0.621E+02 -.208E+03 -.920E+02 -.370E+01 0.181E+02 0.101E+02 -.129E-04 -.203E-03 0.937E-04 -.805E+02 -.699E+02 -.207E+01 0.671E+02 0.686E+02 0.170E+02 0.136E+02 0.117E+01 -.149E+02 -.809E-05 0.119E-03 0.246E-03 0.828E+02 0.678E+02 -.154E+03 -.824E+02 -.718E+02 0.167E+03 -.499E+00 0.395E+01 -.132E+02 -.425E-04 -.180E-03 0.297E-03 0.165E+03 -.929E+02 0.105E+03 -.194E+03 0.744E+02 -.123E+03 0.290E+02 0.183E+02 0.182E+02 -.157E-03 -.104E-03 -.334E-04 0.937E+02 0.158E+03 -.764E+01 -.956E+02 -.161E+03 0.747E+01 0.194E+01 0.232E+01 0.214E+00 -.155E-03 -.297E-03 0.141E-03 -.167E+03 0.601E+02 0.560E+02 0.170E+03 -.607E+02 -.568E+02 -.358E+01 0.354E+00 0.913E+00 0.178E-03 0.293E-03 0.224E-04 0.567E+02 -.792E+02 -.146E+03 -.570E+02 0.823E+02 0.149E+03 0.884E-01 -.279E+01 -.303E+01 -.977E-04 0.256E-03 0.343E-04 -.573E+02 -.149E+03 0.613E+02 0.571E+02 0.151E+03 -.623E+02 -.452E-01 -.228E+01 0.677E+00 -.344E-04 -.897E-04 0.631E-04 0.509E+01 0.415E+02 -.319E+02 -.490E+01 -.439E+02 0.340E+02 -.217E+00 0.234E+01 -.214E+01 -.870E-06 -.546E-04 0.447E-04 0.386E+02 0.235E+02 0.313E+02 -.409E+02 -.241E+02 -.335E+02 0.222E+01 0.501E+00 0.223E+01 0.124E-04 -.217E-04 0.717E-05 -.277E+02 0.114E+02 0.468E+02 0.288E+02 -.118E+02 -.501E+02 -.105E+01 0.300E+00 0.304E+01 0.192E-04 -.634E-05 -.365E-04 -.441E+02 0.152E+02 -.250E+02 0.465E+02 -.159E+02 0.272E+02 -.228E+01 0.643E+00 -.217E+01 0.209E-04 0.193E-04 0.243E-04 0.379E+02 -.871E+01 -.384E+02 -.404E+02 0.878E+01 0.403E+02 0.253E+01 -.131E+00 -.192E+01 -.121E-04 0.835E-05 0.390E-04 -.208E+02 -.295E+02 -.407E+02 0.232E+02 0.310E+02 0.420E+02 -.241E+01 -.152E+01 -.130E+01 0.110E-04 0.416E-04 0.486E-04 0.503E+01 -.392E+02 -.134E+02 -.687E+01 0.409E+02 0.152E+02 0.193E+01 -.149E+01 -.181E+01 0.414E-06 0.487E-04 0.233E-04 0.143E+01 -.180E+02 0.444E+02 -.217E+01 0.182E+02 -.472E+02 0.802E+00 -.319E+00 0.292E+01 -.681E-05 0.292E-04 -.355E-04 -.370E+02 -.252E+02 0.118E+01 0.398E+02 0.263E+02 -.749E+00 -.288E+01 -.114E+01 -.366E+00 -.256E-04 0.929E-06 -.819E-07 -.252E+02 -.884E+02 0.311E+02 0.296E+02 0.953E+02 -.334E+02 -.429E+01 -.681E+01 0.211E+01 -.668E-04 -.106E-03 0.452E-04 ----------------------------------------------------------------------------------------------- -.312E+02 -.315E+02 0.520E+00 -.711E-14 -.568E-13 0.711E-13 0.312E+02 0.315E+02 -.515E+00 -.378E-03 -.247E-03 0.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73852 2.37469 4.87400 0.175155 0.120934 -0.099453 5.43220 4.95824 4.88066 0.148315 -0.103683 0.008661 2.93055 3.62470 6.46117 -0.077825 -0.068740 0.011389 2.12351 5.90386 5.18296 -0.064522 -0.250698 0.283294 3.29326 2.26096 5.64261 -0.041732 -0.029954 0.037872 5.97542 3.43085 4.63549 -0.103724 -0.263814 0.124960 2.53253 5.20016 6.63678 -0.170767 0.288121 0.053379 5.56588 6.51416 4.38747 -0.171190 0.301962 -0.282376 3.38983 1.15732 6.63576 -0.033348 -0.028668 -0.030732 2.25663 2.01540 4.60720 -0.066140 -0.068433 -0.011080 6.45935 3.29825 3.24465 0.056004 -0.062444 -0.164721 7.03350 3.13702 5.63027 0.120411 -0.008507 0.041320 1.34751 5.25354 7.53338 -0.025142 -0.058002 -0.044475 3.67932 5.93191 7.24512 0.023628 -0.015944 -0.008679 4.58618 7.24892 5.24039 0.090646 0.233595 -0.045077 5.17043 6.66823 2.94389 0.069763 -0.049155 0.171294 6.94599 7.05456 4.56947 -0.040317 -0.030541 0.063913 2.64024 6.69241 4.95931 0.110786 0.093973 -0.109491 ----------------------------------------------------------------------------------- total drift: -0.023062 -0.006154 0.005730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3137623674 eV energy without entropy= -90.3379703001 energy(sigma->0) = -90.32183168 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.216 2 1.236 2.978 0.005 4.219 3 1.233 2.988 0.004 4.225 4 1.246 2.941 0.011 4.197 5 0.672 0.961 0.313 1.947 6 0.674 0.965 0.309 1.947 7 0.673 0.960 0.299 1.933 8 0.687 0.981 0.208 1.876 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.76 1.16 26.09 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 161.854 User time (sec): 160.902 System time (sec): 0.952 Elapsed time (sec): 162.171 Maximum memory used (kb): 894056. Average memory used (kb): N/A Minor page faults: 179215 Major page faults: 0 Voluntary context switches: 5841