vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:39:56 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 0.468 0.237 0.475- 5 1.64 6 1.64 2 0.544 0.475 0.374- 6 1.64 8 1.65 3 0.335 0.377 0.660- 5 1.64 7 1.65 4 0.281 0.635 0.602- 18 0.97 7 1.64 5 0.329 0.245 0.563- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.268 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.530 0.639 0.380- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.323 0.123 0.647- 5 1.48 10 0.214 0.253 0.470- 5 1.49 11 0.667 0.258 0.324- 6 1.48 12 0.684 0.353 0.551- 6 1.49 13 0.122 0.499 0.737- 7 1.49 14 0.341 0.551 0.841- 7 1.49 15 0.386 0.677 0.358- 8 1.50 16 0.613 0.700 0.273- 8 1.49 17 0.573 0.690 0.514- 8 1.49 18 0.337 0.713 0.615- 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) 0.467562690 0.236715080 0.475318680 0.543948550 0.474773970 0.374241240 0.334519660 0.376778090 0.659852070 0.281479890 0.635475580 0.601846220 0.329266840 0.245022470 0.562804030 0.595376460 0.330711410 0.432258330 0.267957170 0.517235970 0.715327520 0.529861230 0.638878740 0.380030560 0.322743660 0.123206500 0.647168240 0.213759340 0.252785200 0.469512560 0.667281600 0.258466120 0.324373440 0.683998530 0.352700690 0.550528470 0.122051300 0.498916400 0.737285470 0.340874810 0.551418230 0.840592810 0.386392390 0.676858810 0.358386690 0.612990460 0.699815980 0.272639510 0.572651550 0.689679110 0.513845090 0.337370040 0.713079610 0.615047060 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) 0.46756269 0.23671508 0.47531868 0.54394855 0.47477397 0.37424124 0.33451966 0.37677809 0.65985207 0.28147989 0.63547558 0.60184622 0.32926684 0.24502247 0.56280403 0.59537646 0.33071141 0.43225833 0.26795717 0.51723597 0.71532752 0.52986123 0.63887874 0.38003056 0.32274366 0.12320650 0.64716824 0.21375934 0.25278520 0.46951256 0.66728160 0.25846612 0.32437344 0.68399853 0.35270069 0.55052847 0.12205130 0.49891640 0.73728547 0.34087481 0.55141823 0.84059281 0.38639239 0.67685881 0.35838669 0.61299046 0.69981598 0.27263951 0.57265155 0.68967911 0.51384509 0.33737004 0.71307961 0.61504706 position of ions in cartesian coordinates (Angst): 4.67562690 2.36715080 4.75318680 5.43948550 4.74773970 3.74241240 3.34519660 3.76778090 6.59852070 2.81479890 6.35475580 6.01846220 3.29266840 2.45022470 5.62804030 5.95376460 3.30711410 4.32258330 2.67957170 5.17235970 7.15327520 5.29861230 6.38878740 3.80030560 3.22743660 1.23206500 6.47168240 2.13759340 2.52785200 4.69512560 6.67281600 2.58466120 3.24373440 6.83998530 3.52700690 5.50528470 1.22051300 4.98916400 7.37285470 3.40874810 5.51418230 8.40592810 3.86392390 6.76858810 3.58386690 6.12990460 6.99815980 2.72639510 5.72651550 6.89679110 5.13845090 3.37370040 7.13079610 6.15047060 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4062 (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) : 0.3684957E+03 (-0.1429855E+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 = 916.60729196 -Hartree energ DENC = -2710.16246728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94898688 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00579031 eigenvalues EBANDS = -270.61717928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.49565995 eV energy without entropy = 368.50145026 energy(sigma->0) = 368.49759005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3637997E+03 (-0.3490152E+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 = 916.60729196 -Hartree energ DENC = -2710.16246728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94898688 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00421909 eigenvalues EBANDS = -634.42688260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.69596603 eV energy without entropy = 4.69174694 energy(sigma->0) = 4.69455967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003566E+03 (-0.1000217E+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 = 916.60729196 -Hartree energ DENC = -2710.16246728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94898688 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01902837 eigenvalues EBANDS = -734.79825881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66060090 eV energy without entropy = -95.67962926 energy(sigma->0) = -95.66694369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4527912E+01 (-0.4517895E+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 = 916.60729196 -Hartree energ DENC = -2710.16246728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94898688 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02860925 eigenvalues EBANDS = -739.33575177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18851298 eV energy without entropy = -100.21712223 energy(sigma->0) = -100.19804940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8736814E-01 (-0.8732708E-01) number of electron 49.9999875 magnetization augmentation part 2.6758382 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.27379E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2710.16246728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94898688 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02805267 eigenvalues EBANDS = -739.42256333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27588112 eV energy without entropy = -100.30393379 energy(sigma->0) = -100.28523201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8629657E+01 (-0.3091378E+01) number of electron 49.9999895 magnetization augmentation part 2.1153965 magnetization Broyden mixing: rms(total) = 0.11732E+01 rms(broyden)= 0.11729E+01 rms(prec ) = 0.13075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2813.36805082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69355195 PAW double counting = 3111.62259563 -3050.04443248 entropy T*S EENTRO = 0.02051703 eigenvalues EBANDS = -632.81284826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64622378 eV energy without entropy = -91.66674082 energy(sigma->0) = -91.65306280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8292455E+00 (-0.1838317E+00) number of electron 49.9999897 magnetization augmentation part 2.0266551 magnetization Broyden mixing: rms(total) = 0.48319E+00 rms(broyden)= 0.48313E+00 rms(prec ) = 0.59105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 1.1401 1.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2839.97094305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79634110 PAW double counting = 4754.61623904 -4693.15955408 entropy T*S EENTRO = 0.01961021 eigenvalues EBANDS = -607.36111465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81697829 eV energy without entropy = -90.83658849 energy(sigma->0) = -90.82351502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3879572E+00 (-0.5555175E-01) number of electron 49.9999896 magnetization augmentation part 2.0496692 magnetization Broyden mixing: rms(total) = 0.16991E+00 rms(broyden)= 0.16989E+00 rms(prec ) = 0.23274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.2068 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2855.10393420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02709536 PAW double counting = 5463.26038174 -5401.80758978 entropy T*S EENTRO = 0.01834890 eigenvalues EBANDS = -593.06576623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42902105 eV energy without entropy = -90.44736995 energy(sigma->0) = -90.43513735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9183871E-01 (-0.1424990E-01) number of electron 49.9999896 magnetization augmentation part 2.0531479 magnetization Broyden mixing: rms(total) = 0.43579E-01 rms(broyden)= 0.43556E-01 rms(prec ) = 0.87862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 2.3546 1.1075 1.1075 1.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2871.52214076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07219991 PAW double counting = 5777.85721978 -5716.46110670 entropy T*S EENTRO = 0.01806180 eigenvalues EBANDS = -577.54385952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33718234 eV energy without entropy = -90.35524414 energy(sigma->0) = -90.34320294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6642432E-02 (-0.4519161E-02) number of electron 49.9999896 magnetization augmentation part 2.0425155 magnetization Broyden mixing: rms(total) = 0.31615E-01 rms(broyden)= 0.31602E-01 rms(prec ) = 0.55360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.2828 2.2828 0.9082 1.1162 1.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2880.26540568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43109519 PAW double counting = 5809.18223867 -5747.79928444 entropy T*S EENTRO = 0.01772129 eigenvalues EBANDS = -569.13934809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33053991 eV energy without entropy = -90.34826120 energy(sigma->0) = -90.33644700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3638638E-02 (-0.7090627E-03) number of electron 49.9999896 magnetization augmentation part 2.0445275 magnetization Broyden mixing: rms(total) = 0.14861E-01 rms(broyden)= 0.14859E-01 rms(prec ) = 0.33811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 2.6897 1.9906 1.0735 1.1038 1.2172 1.2172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2881.75871910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40147731 PAW double counting = 5759.15532887 -5697.73998264 entropy T*S EENTRO = 0.01759131 eigenvalues EBANDS = -567.65231744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33417855 eV energy without entropy = -90.35176986 energy(sigma->0) = -90.34004232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3309651E-02 (-0.6517527E-03) number of electron 49.9999896 magnetization augmentation part 2.0483574 magnetization Broyden mixing: rms(total) = 0.12358E-01 rms(broyden)= 0.12349E-01 rms(prec ) = 0.23078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5329 2.7451 2.5437 0.9499 1.1389 1.1389 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2884.25315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47176803 PAW double counting = 5756.52031823 -5695.09205253 entropy T*S EENTRO = 0.01757720 eigenvalues EBANDS = -565.24439183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33748820 eV energy without entropy = -90.35506539 energy(sigma->0) = -90.34334726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2890779E-02 (-0.1104226E-03) number of electron 49.9999896 magnetization augmentation part 2.0478853 magnetization Broyden mixing: rms(total) = 0.76576E-02 rms(broyden)= 0.76569E-02 rms(prec ) = 0.14986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 3.5729 2.4844 2.1150 0.9316 1.0907 1.0907 1.1074 1.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2885.09560826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45304239 PAW double counting = 5736.71816019 -5675.28498913 entropy T*S EENTRO = 0.01747188 eigenvalues EBANDS = -564.39089919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34037898 eV energy without entropy = -90.35785085 energy(sigma->0) = -90.34620293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3180478E-02 (-0.1568424E-03) number of electron 49.9999896 magnetization augmentation part 2.0462970 magnetization Broyden mixing: rms(total) = 0.57637E-02 rms(broyden)= 0.57602E-02 rms(prec ) = 0.92951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7274 4.4055 2.5105 2.3723 1.1443 1.1443 1.0407 0.8893 1.0200 1.0200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2886.63441697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49131035 PAW double counting = 5749.46472747 -5688.03237919 entropy T*S EENTRO = 0.01734613 eigenvalues EBANDS = -562.89259040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34355945 eV energy without entropy = -90.36090558 energy(sigma->0) = -90.34934150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.2455546E-02 (-0.4618554E-04) number of electron 49.9999896 magnetization augmentation part 2.0455213 magnetization Broyden mixing: rms(total) = 0.38375E-02 rms(broyden)= 0.38360E-02 rms(prec ) = 0.58360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7615 5.1601 2.6786 2.2773 1.0722 1.0722 1.3735 1.0936 1.0936 0.8968 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.07623024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49977526 PAW double counting = 5752.36453256 -5690.93489204 entropy T*S EENTRO = 0.01733952 eigenvalues EBANDS = -562.45898321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34601500 eV energy without entropy = -90.36335451 energy(sigma->0) = -90.35179484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1194681E-02 (-0.5106373E-04) number of electron 49.9999896 magnetization augmentation part 2.0469463 magnetization Broyden mixing: rms(total) = 0.34097E-02 rms(broyden)= 0.34069E-02 rms(prec ) = 0.48142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8383 5.7316 2.8952 2.6086 1.7063 1.0094 1.0094 1.1461 1.1461 1.0993 0.9911 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.01885483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48793758 PAW double counting = 5747.65204461 -5686.21919202 entropy T*S EENTRO = 0.01734704 eigenvalues EBANDS = -562.50893521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34720968 eV energy without entropy = -90.36455673 energy(sigma->0) = -90.35299203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.9337300E-03 (-0.1838595E-04) number of electron 49.9999896 magnetization augmentation part 2.0469972 magnetization Broyden mixing: rms(total) = 0.17463E-02 rms(broyden)= 0.17455E-02 rms(prec ) = 0.23570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7966 6.2099 2.9325 2.4971 1.9264 0.9864 0.9864 1.1276 1.1276 1.0262 1.0262 0.9150 0.7978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.10972806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48826179 PAW double counting = 5749.71045189 -5688.27790046 entropy T*S EENTRO = 0.01733064 eigenvalues EBANDS = -562.41900236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34814341 eV energy without entropy = -90.36547405 energy(sigma->0) = -90.35392029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1454421E-03 (-0.3415006E-05) number of electron 49.9999896 magnetization augmentation part 2.0469466 magnetization Broyden mixing: rms(total) = 0.11371E-02 rms(broyden)= 0.11368E-02 rms(prec ) = 0.16094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8861 6.6063 3.3272 2.4517 2.4517 1.4962 0.9737 0.9737 1.1461 1.1461 1.0841 1.0841 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.07570937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48613263 PAW double counting = 5749.27277601 -5687.83998282 entropy T*S EENTRO = 0.01732605 eigenvalues EBANDS = -562.45127449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34828885 eV energy without entropy = -90.36561490 energy(sigma->0) = -90.35406420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2960382E-03 (-0.4905970E-05) number of electron 49.9999896 magnetization augmentation part 2.0466961 magnetization Broyden mixing: rms(total) = 0.46123E-03 rms(broyden)= 0.46047E-03 rms(prec ) = 0.67012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9165 7.3480 3.9628 2.6427 2.2672 1.6065 0.9657 0.9657 1.1021 1.1021 1.0767 1.0767 0.9625 0.8765 0.8765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.06824477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48562601 PAW double counting = 5750.56744499 -5689.13480287 entropy T*S EENTRO = 0.01731375 eigenvalues EBANDS = -562.45836516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34858489 eV energy without entropy = -90.36589864 energy(sigma->0) = -90.35435614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4501627E-04 (-0.4195566E-06) number of electron 49.9999896 magnetization augmentation part 2.0466430 magnetization Broyden mixing: rms(total) = 0.42591E-03 rms(broyden)= 0.42583E-03 rms(prec ) = 0.57317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9249 7.4879 4.0678 2.6244 2.3019 1.8514 0.9992 0.9992 1.1996 1.1996 1.1810 1.1810 0.9927 0.9927 0.8851 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.06569280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48575821 PAW double counting = 5750.69681467 -5689.26430287 entropy T*S EENTRO = 0.01731672 eigenvalues EBANDS = -562.46096699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34862991 eV energy without entropy = -90.36594663 energy(sigma->0) = -90.35440215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5241238E-04 (-0.6928425E-06) number of electron 49.9999896 magnetization augmentation part 2.0466257 magnetization Broyden mixing: rms(total) = 0.20400E-03 rms(broyden)= 0.20380E-03 rms(prec ) = 0.26850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9826 7.7361 4.6606 2.7231 2.7231 1.8065 1.8065 0.9856 0.9856 1.1587 1.1587 1.1509 1.1509 0.9115 0.9115 0.9259 0.9259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.05580735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48549642 PAW double counting = 5750.10573810 -5688.67322007 entropy T*S EENTRO = 0.01732265 eigenvalues EBANDS = -562.47065522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34868232 eV energy without entropy = -90.36600497 energy(sigma->0) = -90.35445654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1945412E-04 (-0.4379171E-06) number of electron 49.9999896 magnetization augmentation part 2.0466982 magnetization Broyden mixing: rms(total) = 0.24861E-03 rms(broyden)= 0.24850E-03 rms(prec ) = 0.31403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9361 7.7814 4.7750 2.7752 2.7752 2.0825 1.6726 1.0127 1.0127 1.1119 1.1119 1.0741 1.0741 0.9803 0.9803 0.8942 0.8942 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.04221270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48482891 PAW double counting = 5749.75346701 -5688.32084679 entropy T*S EENTRO = 0.01731999 eigenvalues EBANDS = -562.48370134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34870177 eV energy without entropy = -90.36602176 energy(sigma->0) = -90.35447510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2081747E-05 (-0.6377882E-07) number of electron 49.9999896 magnetization augmentation part 2.0466982 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.60729196 -Hartree energ DENC = -2887.04723616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48512609 PAW double counting = 5749.84876783 -5688.41622418 entropy T*S EENTRO = 0.01731849 eigenvalues EBANDS = -562.47889908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34870386 eV energy without entropy = -90.36602235 energy(sigma->0) = -90.35447669 -------------------------------------------------------------------------------------------------------- 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 -79.6242 2 -79.6348 3 -79.6736 4 -79.7010 5 -93.0800 6 -93.0425 7 -93.0332 8 -92.7100 9 -39.6786 10 -39.6541 11 -39.5746 12 -39.5588 13 -39.5841 14 -39.6855 15 -39.4859 16 -39.6608 17 -39.7614 18 -44.1139 E-fermi : -5.7361 XC(G=0): -2.6437 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2689 2.00000 2 -24.0243 2.00000 3 -23.6450 2.00000 4 -23.3135 2.00000 5 -14.0502 2.00000 6 -13.4546 2.00000 7 -12.6230 2.00000 8 -11.5628 2.00000 9 -10.4894 2.00000 10 -9.8684 2.00000 11 -9.4412 2.00000 12 -9.3345 2.00000 13 -8.9299 2.00000 14 -8.5618 2.00000 15 -8.5066 2.00000 16 -8.1752 2.00000 17 -7.8298 2.00000 18 -7.5621 2.00000 19 -7.1256 2.00000 20 -6.8931 2.00000 21 -6.8512 2.00000 22 -6.4311 2.00001 23 -6.2595 2.00135 24 -6.1298 2.01766 25 -5.8968 1.98202 26 -0.0142 0.00000 27 0.0834 0.00000 28 0.5940 0.00000 29 0.6522 0.00000 30 0.7167 0.00000 31 1.1786 0.00000 32 1.3699 0.00000 33 1.5355 0.00000 34 1.5964 0.00000 35 1.7952 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2695 2.00000 2 -24.0248 2.00000 3 -23.6454 2.00000 4 -23.3140 2.00000 5 -14.0505 2.00000 6 -13.4548 2.00000 7 -12.6235 2.00000 8 -11.5634 2.00000 9 -10.4888 2.00000 10 -9.8687 2.00000 11 -9.4426 2.00000 12 -9.3357 2.00000 13 -8.9298 2.00000 14 -8.5623 2.00000 15 -8.5060 2.00000 16 -8.1754 2.00000 17 -7.8309 2.00000 18 -7.5625 2.00000 19 -7.1278 2.00000 20 -6.8944 2.00000 21 -6.8526 2.00000 22 -6.4326 2.00001 23 -6.2612 2.00130 24 -6.1249 2.01908 25 -5.9012 1.99278 26 0.0358 0.00000 27 0.1900 0.00000 28 0.5379 0.00000 29 0.7090 0.00000 30 0.7363 0.00000 31 0.9769 0.00000 32 1.3188 0.00000 33 1.4512 0.00000 34 1.6548 0.00000 35 1.7321 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2696 2.00000 2 -24.0248 2.00000 3 -23.6454 2.00000 4 -23.3140 2.00000 5 -14.0497 2.00000 6 -13.4546 2.00000 7 -12.6256 2.00000 8 -11.5635 2.00000 9 -10.4860 2.00000 10 -9.8680 2.00000 11 -9.4410 2.00000 12 -9.3395 2.00000 13 -8.9293 2.00000 14 -8.5619 2.00000 15 -8.5107 2.00000 16 -8.1765 2.00000 17 -7.8324 2.00000 18 -7.5615 2.00000 19 -7.1266 2.00000 20 -6.8899 2.00000 21 -6.8494 2.00000 22 -6.4371 2.00001 23 -6.2583 2.00139 24 -6.1301 2.01757 25 -5.8912 1.96708 26 -0.0317 0.00000 27 0.1273 0.00000 28 0.5012 0.00000 29 0.6645 0.00000 30 0.9855 0.00000 31 1.0176 0.00000 32 1.1189 0.00000 33 1.5445 0.00000 34 1.6105 0.00000 35 1.6631 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2695 2.00000 2 -24.0248 2.00000 3 -23.6454 2.00000 4 -23.3139 2.00000 5 -14.0505 2.00000 6 -13.4547 2.00000 7 -12.6236 2.00000 8 -11.5635 2.00000 9 -10.4893 2.00000 10 -9.8691 2.00000 11 -9.4426 2.00000 12 -9.3343 2.00000 13 -8.9300 2.00000 14 -8.5617 2.00000 15 -8.5069 2.00000 16 -8.1756 2.00000 17 -7.8310 2.00000 18 -7.5630 2.00000 19 -7.1281 2.00000 20 -6.8910 2.00000 21 -6.8522 2.00000 22 -6.4326 2.00001 23 -6.2607 2.00131 24 -6.1306 2.01746 25 -5.8980 1.98502 26 0.0450 0.00000 27 0.1793 0.00000 28 0.4960 0.00000 29 0.7014 0.00000 30 0.7233 0.00000 31 1.0608 0.00000 32 1.2737 0.00000 33 1.4603 0.00000 34 1.6444 0.00000 35 1.6968 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2694 2.00000 2 -24.0248 2.00000 3 -23.6455 2.00000 4 -23.3139 2.00000 5 -14.0497 2.00000 6 -13.4546 2.00000 7 -12.6257 2.00000 8 -11.5633 2.00000 9 -10.4851 2.00000 10 -9.8679 2.00000 11 -9.4420 2.00000 12 -9.3403 2.00000 13 -8.9287 2.00000 14 -8.5617 2.00000 15 -8.5097 2.00000 16 -8.1761 2.00000 17 -7.8329 2.00000 18 -7.5612 2.00000 19 -7.1276 2.00000 20 -6.8909 2.00000 21 -6.8500 2.00000 22 -6.4377 2.00001 23 -6.2595 2.00135 24 -6.1242 2.01928 25 -5.8951 1.97765 26 0.0004 0.00000 27 0.2087 0.00000 28 0.5984 0.00000 29 0.6482 0.00000 30 0.8417 0.00000 31 1.0877 0.00000 32 1.1950 0.00000 33 1.3340 0.00000 34 1.5470 0.00000 35 1.6301 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2693 2.00000 2 -24.0247 2.00000 3 -23.6454 2.00000 4 -23.3141 2.00000 5 -14.0498 2.00000 6 -13.4545 2.00000 7 -12.6257 2.00000 8 -11.5636 2.00000 9 -10.4855 2.00000 10 -9.8685 2.00000 11 -9.4420 2.00000 12 -9.3390 2.00000 13 -8.9288 2.00000 14 -8.5611 2.00000 15 -8.5107 2.00000 16 -8.1763 2.00000 17 -7.8330 2.00000 18 -7.5617 2.00000 19 -7.1278 2.00000 20 -6.8872 2.00000 21 -6.8498 2.00000 22 -6.4378 2.00001 23 -6.2590 2.00137 24 -6.1299 2.01763 25 -5.8912 1.96727 26 0.0333 0.00000 27 0.1830 0.00000 28 0.4722 0.00000 29 0.7104 0.00000 30 0.8419 0.00000 31 1.0439 0.00000 32 1.1854 0.00000 33 1.4573 0.00000 34 1.5154 0.00000 35 1.7016 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2695 2.00000 2 -24.0247 2.00000 3 -23.6453 2.00000 4 -23.3140 2.00000 5 -14.0505 2.00000 6 -13.4547 2.00000 7 -12.6236 2.00000 8 -11.5635 2.00000 9 -10.4883 2.00000 10 -9.8690 2.00000 11 -9.4435 2.00000 12 -9.3350 2.00000 13 -8.9295 2.00000 14 -8.5616 2.00000 15 -8.5058 2.00000 16 -8.1753 2.00000 17 -7.8316 2.00000 18 -7.5628 2.00000 19 -7.1296 2.00000 20 -6.8917 2.00000 21 -6.8526 2.00000 22 -6.4333 2.00001 23 -6.2617 2.00128 24 -6.1247 2.01912 25 -5.9016 1.99358 26 0.0600 0.00000 27 0.2767 0.00000 28 0.5991 0.00000 29 0.6418 0.00000 30 0.8470 0.00000 31 0.9744 0.00000 32 1.2173 0.00000 33 1.3384 0.00000 34 1.4981 0.00000 35 1.6600 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2691 2.00000 2 -24.0243 2.00000 3 -23.6450 2.00000 4 -23.3137 2.00000 5 -14.0495 2.00000 6 -13.4543 2.00000 7 -12.6255 2.00000 8 -11.5631 2.00000 9 -10.4844 2.00000 10 -9.8680 2.00000 11 -9.4427 2.00000 12 -9.3394 2.00000 13 -8.9280 2.00000 14 -8.5606 2.00000 15 -8.5092 2.00000 16 -8.1757 2.00000 17 -7.8331 2.00000 18 -7.5608 2.00000 19 -7.1289 2.00000 20 -6.8878 2.00000 21 -6.8492 2.00000 22 -6.4380 2.00001 23 -6.2594 2.00135 24 -6.1237 2.01943 25 -5.8947 1.97660 26 0.0519 0.00000 27 0.2541 0.00000 28 0.5723 0.00000 29 0.6158 0.00000 30 0.9442 0.00000 31 1.1296 0.00000 32 1.1906 0.00000 33 1.3453 0.00000 34 1.5147 0.00000 35 1.6282 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 13.668 -16.746 -0.048 -0.022 0.006 0.060 0.027 -0.008 -16.746 20.547 0.061 0.028 -0.008 -0.077 -0.035 0.010 -0.048 0.061 -10.239 0.011 -0.037 12.647 -0.015 0.050 -0.022 0.028 0.011 -10.238 0.060 -0.015 12.645 -0.080 0.006 -0.008 -0.037 0.060 -10.330 0.050 -0.080 12.768 0.060 -0.077 12.647 -0.015 0.050 -15.539 0.020 -0.067 0.027 -0.035 -0.015 12.645 -0.080 0.020 -15.536 0.108 -0.008 0.010 0.050 -0.080 12.768 -0.067 0.108 -15.701 total augmentation occupancy for first ion, spin component: 1 3.012 0.573 0.168 0.076 -0.021 0.068 0.030 -0.008 0.573 0.141 0.156 0.070 -0.019 0.031 0.014 -0.004 0.168 0.156 2.277 -0.022 0.071 0.286 -0.015 0.051 0.076 0.070 -0.022 2.290 -0.122 -0.015 0.287 -0.083 -0.021 -0.019 0.071 -0.122 2.456 0.051 -0.083 0.409 0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014 0.030 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023 -0.008 -0.004 0.051 -0.083 0.409 0.014 -0.023 0.076 ------------------------ 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 -31.86945 1075.75046 -127.27581 -53.27942 -38.04763 -590.98872 Hartree 731.61648 1465.67294 689.77078 -59.92000 -25.53835 -435.64282 E(xc) -204.39794 -203.43541 -204.52933 0.09866 0.02303 -0.26513 Local -1286.12605 -3084.79595 -1158.39496 122.44178 64.65310 1018.15905 n-local 16.94964 16.33608 15.99414 0.30726 -0.65101 -0.22737 augment 7.61924 5.97559 8.25420 -0.66731 -0.00638 0.24030 Kinetic 755.86087 714.12685 766.36666 -8.42563 -0.62333 8.13718 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8141459 -2.8363784 -2.2812669 0.5553374 -0.1905910 -0.5875094 in kB -4.5087607 -4.5443812 -3.6549941 0.8897491 -0.3053606 -0.9412942 external PRESSURE = -4.2360453 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 ----------------------------------------------------------------------------------------------- -.361E+02 0.191E+03 0.640E+02 0.386E+02 -.211E+03 -.729E+02 -.234E+01 0.196E+02 0.883E+01 0.976E-04 -.612E-03 0.202E-03 -.547E+02 -.435E+02 0.136E+03 0.472E+02 0.396E+02 -.149E+03 0.758E+01 0.396E+01 0.130E+02 0.489E-03 0.295E-03 0.279E-03 0.170E+02 0.504E+02 -.139E+03 -.301E+01 -.513E+02 0.148E+03 -.142E+02 0.108E+01 -.868E+01 -.277E-03 -.298E-03 0.136E-03 0.102E+03 -.142E+03 0.385E+02 -.123E+03 0.133E+03 -.669E+02 0.215E+02 0.895E+01 0.283E+02 -.509E-03 0.563E-03 -.211E-03 0.120E+03 0.135E+03 -.591E+01 -.122E+03 -.137E+03 0.559E+01 0.238E+01 0.202E+01 0.316E+00 -.395E-03 -.621E-03 0.166E-04 -.165E+03 0.625E+02 0.234E+02 0.169E+03 -.634E+02 -.231E+02 -.358E+01 0.893E+00 -.295E+00 0.677E-03 -.674E-03 0.281E-03 0.841E+02 -.340E+02 -.151E+03 -.858E+02 0.358E+02 0.154E+03 0.177E+01 -.203E+01 -.295E+01 -.284E-03 0.925E-03 -.195E-03 -.302E+02 -.144E+03 0.473E+02 0.295E+02 0.148E+03 -.474E+02 0.399E+00 -.370E+01 0.335E-02 -.485E-04 0.109E-02 0.109E-03 0.115E+02 0.426E+02 -.265E+02 -.117E+02 -.452E+02 0.284E+02 0.130E+00 0.262E+01 -.182E+01 -.466E-04 -.963E-04 0.165E-04 0.449E+02 0.136E+02 0.279E+02 -.474E+02 -.134E+02 -.299E+02 0.245E+01 -.160E+00 0.201E+01 -.606E-04 -.597E-04 0.318E-04 -.337E+02 0.260E+02 0.342E+02 0.353E+02 -.276E+02 -.366E+02 -.155E+01 0.156E+01 0.233E+01 0.847E-04 -.110E-03 -.128E-04 -.431E+02 0.198E+01 -.306E+02 0.449E+02 -.151E+01 0.331E+02 -.186E+01 -.447E+00 -.247E+01 0.977E-04 -.491E-04 0.534E-04 0.485E+02 0.693E+00 -.204E+02 -.516E+02 -.115E+01 0.209E+02 0.313E+01 0.349E+00 -.463E+00 -.535E-04 0.264E-04 0.937E-05 -.116E+02 -.140E+02 -.471E+02 0.132E+02 0.147E+02 0.498E+02 -.154E+01 -.689E+00 -.267E+01 0.202E-05 0.644E-04 0.678E-04 0.284E+02 -.252E+02 0.241E+02 -.312E+02 0.259E+02 -.246E+02 0.299E+01 -.749E+00 0.410E+00 0.652E-05 0.130E-03 0.425E-04 -.238E+02 -.258E+02 0.309E+02 0.256E+02 0.271E+02 -.332E+02 -.173E+01 -.129E+01 0.227E+01 0.105E-05 0.122E-03 -.147E-05 -.244E+02 -.289E+02 -.246E+02 0.254E+02 0.300E+02 0.274E+02 -.896E+00 -.103E+01 -.273E+01 -.270E-04 0.112E-03 -.438E-06 -.423E+02 -.899E+02 -.163E+02 0.473E+02 0.969E+02 0.173E+02 -.481E+01 -.690E+01 -.938E+00 -.335E-03 -.356E-03 -.781E-04 ----------------------------------------------------------------------------------------------- -.988E+01 -.241E+02 -.345E+02 0.711E-13 -.995E-13 0.142E-13 0.987E+01 0.240E+02 0.345E+02 -.581E-03 0.449E-03 0.747E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67563 2.36715 4.75319 0.117586 -0.004010 -0.073371 5.43949 4.74774 3.74241 0.035141 0.075752 -0.037072 3.34520 3.76778 6.59852 -0.180774 0.234206 0.171452 2.81480 6.35476 6.01846 -0.152309 0.060594 -0.085069 3.29267 2.45022 5.62804 -0.005087 -0.020437 -0.007568 5.95376 3.30711 4.32258 0.097535 -0.024283 0.001636 2.67957 5.17236 7.15328 0.018623 -0.249417 0.075351 5.29861 6.38879 3.80031 -0.359271 -0.041448 -0.095742 3.22744 1.23207 6.47168 -0.025781 -0.068825 0.055869 2.13759 2.52785 4.69513 -0.059993 0.018561 -0.012510 6.67282 2.58466 3.24373 -0.005514 -0.002475 -0.031594 6.83999 3.52701 5.50528 -0.059111 0.021410 -0.016549 1.22051 4.98916 7.37285 0.013375 -0.111896 0.023778 3.40875 5.51418 8.40593 -0.008279 0.062522 -0.009856 3.86392 6.76859 3.58387 0.228194 -0.036844 -0.055286 6.12990 6.99816 2.72640 0.106565 -0.000268 0.006974 5.72652 6.89679 5.13845 0.082279 0.040220 0.017340 3.37370 7.13080 6.15047 0.156822 0.046641 0.072216 ----------------------------------------------------------------------------------- total drift: -0.003396 -0.019739 0.010046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3487038552 eV energy without entropy= -90.3660223490 energy(sigma->0) = -90.35447669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.973 0.005 4.216 2 1.232 2.979 0.005 4.216 3 1.235 2.977 0.005 4.216 4 1.242 2.958 0.010 4.211 5 0.673 0.964 0.312 1.948 6 0.670 0.958 0.309 1.938 7 0.673 0.962 0.301 1.936 8 0.686 0.975 0.204 1.865 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.149 0.001 0.000 0.150 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.76 1.15 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.206 User time (sec): 160.278 System time (sec): 0.928 Elapsed time (sec): 161.733 Maximum memory used (kb): 892436. Average memory used (kb): N/A Minor page faults: 157886 Major page faults: 0 Voluntary context switches: 5969