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 08:30:01 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 0.463 0.259 0.480- 6 1.64 5 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.64 3 0.322 0.370 0.683- 5 1.64 7 1.64 4 0.272 0.633 0.622- 18 0.97 7 1.66 5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.332 0.120 0.644- 5 1.48 10 0.209 0.258 0.483- 5 1.49 11 0.663 0.252 0.327- 6 1.48 12 0.683 0.372 0.542- 6 1.49 13 0.107 0.494 0.747- 7 1.48 14 0.321 0.547 0.861- 7 1.49 15 0.407 0.681 0.306- 8 1.49 16 0.650 0.706 0.281- 8 1.49 17 0.553 0.687 0.501- 8 1.50 18 0.359 0.676 0.616- 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) 0.462539310 0.259468660 0.479647660 0.554831520 0.477961390 0.349701800 0.321641000 0.369692540 0.683110550 0.271763610 0.632641890 0.622008090 0.327289620 0.249256860 0.571635050 0.595518660 0.338702200 0.426300350 0.254065380 0.510912350 0.732989740 0.540321890 0.641413780 0.358837140 0.331910060 0.119727900 0.643964470 0.208587270 0.258147150 0.482511530 0.662602110 0.251514080 0.326935730 0.682756460 0.371682460 0.542356490 0.107470550 0.494217520 0.746709240 0.321097930 0.546960130 0.860657570 0.407006690 0.681318180 0.305884330 0.649520860 0.705752690 0.280748810 0.552513760 0.687137180 0.501219290 0.358649230 0.676010750 0.615840060 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) 0.46253931 0.25946866 0.47964766 0.55483152 0.47796139 0.34970180 0.32164100 0.36969254 0.68311055 0.27176361 0.63264189 0.62200809 0.32728962 0.24925686 0.57163505 0.59551866 0.33870220 0.42630035 0.25406538 0.51091235 0.73298974 0.54032189 0.64141378 0.35883714 0.33191006 0.11972790 0.64396447 0.20858727 0.25814715 0.48251153 0.66260211 0.25151408 0.32693573 0.68275646 0.37168246 0.54235649 0.10747055 0.49421752 0.74670924 0.32109793 0.54696013 0.86065757 0.40700669 0.68131818 0.30588433 0.64952086 0.70575269 0.28074881 0.55251376 0.68713718 0.50121929 0.35864923 0.67601075 0.61584006 position of ions in cartesian coordinates (Angst): 4.62539310 2.59468660 4.79647660 5.54831520 4.77961390 3.49701800 3.21641000 3.69692540 6.83110550 2.71763610 6.32641890 6.22008090 3.27289620 2.49256860 5.71635050 5.95518660 3.38702200 4.26300350 2.54065380 5.10912350 7.32989740 5.40321890 6.41413780 3.58837140 3.31910060 1.19727900 6.43964470 2.08587270 2.58147150 4.82511530 6.62602110 2.51514080 3.26935730 6.82756460 3.71682460 5.42356490 1.07470550 4.94217520 7.46709240 3.21097930 5.46960130 8.60657570 4.07006690 6.81318180 3.05884330 6.49520860 7.05752690 2.80748810 5.52513760 6.87137180 5.01219290 3.58649230 6.76010750 6.15840060 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3629328E+03 (-0.1433239E+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 = 838.44846574 -Hartree energ DENC = -2632.58862262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86779500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00979751 eigenvalues EBANDS = -275.52950109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.93275252 eV energy without entropy = 362.92295501 energy(sigma->0) = 362.92948668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.3597697E+03 (-0.3461005E+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 = 838.44846574 -Hartree energ DENC = -2632.58862262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86779500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00158476 eigenvalues EBANDS = -635.29096150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.16307937 eV energy without entropy = 3.16149461 energy(sigma->0) = 3.16255111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9875329E+02 (-0.9840303E+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 = 838.44846574 -Hartree energ DENC = -2632.58862262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86779500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02182958 eigenvalues EBANDS = -734.06449761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59021193 eV energy without entropy = -95.61204151 energy(sigma->0) = -95.59748846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4661416E+01 (-0.4649088E+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 = 838.44846574 -Hartree energ DENC = -2632.58862262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86779500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03102720 eigenvalues EBANDS = -738.73511107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25162777 eV energy without entropy = -100.28265497 energy(sigma->0) = -100.26197017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9144764E-01 (-0.9140804E-01) number of electron 50.0000134 magnetization augmentation part 2.6711247 magnetization Broyden mixing: rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01 rms(prec ) = 0.27351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2632.58862262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86779500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03060963 eigenvalues EBANDS = -738.82614115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34307541 eV energy without entropy = -100.37368505 energy(sigma->0) = -100.35327862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8637260E+01 (-0.3092374E+01) number of electron 50.0000113 magnetization augmentation part 2.1082034 magnetization Broyden mixing: rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 1.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2735.67200987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64360689 PAW double counting = 3109.56601234 -3047.98188153 entropy T*S EENTRO = 0.02168317 eigenvalues EBANDS = -632.36684347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70581554 eV energy without entropy = -91.72749871 energy(sigma->0) = -91.71304326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8124099E+00 (-0.1833728E+00) number of electron 50.0000111 magnetization augmentation part 2.0210653 magnetization Broyden mixing: rms(total) = 0.48474E+00 rms(broyden)= 0.48467E+00 rms(prec ) = 0.59027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.1410 1.3856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2761.86893517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73869384 PAW double counting = 4742.43559027 -4680.96213924 entropy T*S EENTRO = 0.01973900 eigenvalues EBANDS = -607.33997126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89340563 eV energy without entropy = -90.91314463 energy(sigma->0) = -90.89998529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3793173E+00 (-0.5573316E-01) number of electron 50.0000112 magnetization augmentation part 2.0445130 magnetization Broyden mixing: rms(total) = 0.16774E+00 rms(broyden)= 0.16772E+00 rms(prec ) = 0.22734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2052 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2776.74940819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97796793 PAW double counting = 5460.94638550 -5399.47406866 entropy T*S EENTRO = 0.01868743 eigenvalues EBANDS = -593.31726927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51408833 eV energy without entropy = -90.53277576 energy(sigma->0) = -90.52031747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8356415E-01 (-0.1348582E-01) number of electron 50.0000112 magnetization augmentation part 2.0477251 magnetization Broyden mixing: rms(total) = 0.42488E-01 rms(broyden)= 0.42465E-01 rms(prec ) = 0.83924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.3853 1.1090 1.1090 1.5190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2792.66863689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01072137 PAW double counting = 5772.27313102 -5710.85683350 entropy T*S EENTRO = 0.01814764 eigenvalues EBANDS = -578.29067074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43052417 eV energy without entropy = -90.44867182 energy(sigma->0) = -90.43657339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4808672E-02 (-0.4603882E-02) number of electron 50.0000111 magnetization augmentation part 2.0366027 magnetization Broyden mixing: rms(total) = 0.31794E-01 rms(broyden)= 0.31780E-01 rms(prec ) = 0.53492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 2.2946 2.2946 0.9127 1.1197 1.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2801.42748976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38376324 PAW double counting = 5810.66119368 -5749.25907473 entropy T*S EENTRO = 0.01787495 eigenvalues EBANDS = -569.88559982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42571550 eV energy without entropy = -90.44359045 energy(sigma->0) = -90.43167382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3904011E-02 (-0.6607901E-03) number of electron 50.0000111 magnetization augmentation part 2.0390991 magnetization Broyden mixing: rms(total) = 0.13443E-01 rms(broyden)= 0.13442E-01 rms(prec ) = 0.31634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 2.6734 1.9609 1.0329 1.1681 1.2314 1.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2802.26990421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32778189 PAW double counting = 5756.93218075 -5695.49644476 entropy T*S EENTRO = 0.01756539 eigenvalues EBANDS = -569.02441550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42961951 eV energy without entropy = -90.44718491 energy(sigma->0) = -90.43547464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3620157E-02 (-0.7035182E-03) number of electron 50.0000111 magnetization augmentation part 2.0438154 magnetization Broyden mixing: rms(total) = 0.13195E-01 rms(broyden)= 0.13184E-01 rms(prec ) = 0.23114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 2.6064 2.6064 0.9543 1.1234 1.1234 1.0908 1.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2804.59592641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39538851 PAW double counting = 5754.72722028 -5693.27862227 entropy T*S EENTRO = 0.01717835 eigenvalues EBANDS = -566.78209506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43323967 eV energy without entropy = -90.45041802 energy(sigma->0) = -90.43896578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.2540729E-02 (-0.1613964E-03) number of electron 50.0000111 magnetization augmentation part 2.0420651 magnetization Broyden mixing: rms(total) = 0.73875E-02 rms(broyden)= 0.73861E-02 rms(prec ) = 0.14440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 3.3030 2.5869 1.9890 0.9250 1.0881 1.0881 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2805.51248095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38797458 PAW double counting = 5738.14937438 -5676.69975006 entropy T*S EENTRO = 0.01721198 eigenvalues EBANDS = -565.86172726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43578040 eV energy without entropy = -90.45299237 energy(sigma->0) = -90.44151772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3040485E-02 (-0.1292151E-03) number of electron 50.0000111 magnetization augmentation part 2.0408440 magnetization Broyden mixing: rms(total) = 0.59307E-02 rms(broyden)= 0.59277E-02 rms(prec ) = 0.92375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7135 4.3924 2.4206 2.4206 1.1417 1.1417 1.0531 0.8950 0.9782 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2806.89406801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41997677 PAW double counting = 5746.43457988 -5684.98524783 entropy T*S EENTRO = 0.01709946 eigenvalues EBANDS = -564.51477808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43882088 eV energy without entropy = -90.45592034 energy(sigma->0) = -90.44452070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1940671E-02 (-0.3736035E-04) number of electron 50.0000111 magnetization augmentation part 2.0397135 magnetization Broyden mixing: rms(total) = 0.48219E-02 rms(broyden)= 0.48207E-02 rms(prec ) = 0.70030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7737 5.1471 2.6311 2.3893 1.4320 1.0719 1.0719 1.0752 1.0752 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.44839409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43651735 PAW double counting = 5752.02658656 -5690.58056405 entropy T*S EENTRO = 0.01699782 eigenvalues EBANDS = -563.97552208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44076155 eV energy without entropy = -90.45775937 energy(sigma->0) = -90.44642749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1438788E-02 (-0.8172319E-04) number of electron 50.0000111 magnetization augmentation part 2.0417394 magnetization Broyden mixing: rms(total) = 0.33248E-02 rms(broyden)= 0.33200E-02 rms(prec ) = 0.46684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8794 6.1030 2.9880 2.5549 1.8672 1.0217 1.0217 1.1312 1.1312 1.0402 0.9338 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.35578607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42037068 PAW double counting = 5746.01682285 -5684.56612608 entropy T*S EENTRO = 0.01694884 eigenvalues EBANDS = -564.05804749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44220034 eV energy without entropy = -90.45914918 energy(sigma->0) = -90.44784995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7325477E-03 (-0.1194563E-04) number of electron 50.0000111 magnetization augmentation part 2.0418081 magnetization Broyden mixing: rms(total) = 0.27600E-02 rms(broyden)= 0.27598E-02 rms(prec ) = 0.34828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 6.6094 3.1855 2.4968 2.2076 1.0436 1.0436 1.1410 1.1410 1.1100 0.9064 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.38987907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41849879 PAW double counting = 5747.26176287 -5685.81111691 entropy T*S EENTRO = 0.01697797 eigenvalues EBANDS = -564.02279346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44293289 eV energy without entropy = -90.45991086 energy(sigma->0) = -90.44859221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2943558E-03 (-0.1174149E-04) number of electron 50.0000111 magnetization augmentation part 2.0414810 magnetization Broyden mixing: rms(total) = 0.94562E-03 rms(broyden)= 0.94339E-03 rms(prec ) = 0.12640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9570 6.9832 3.5767 2.4869 2.4869 1.7459 1.0560 1.0560 1.1503 1.1503 0.9873 0.9873 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.36493851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41651278 PAW double counting = 5748.36305288 -5686.91220957 entropy T*S EENTRO = 0.01698339 eigenvalues EBANDS = -564.04624514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44322724 eV energy without entropy = -90.46021063 energy(sigma->0) = -90.44888837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1441564E-03 (-0.3351841E-05) number of electron 50.0000111 magnetization augmentation part 2.0410763 magnetization Broyden mixing: rms(total) = 0.73005E-03 rms(broyden)= 0.72942E-03 rms(prec ) = 0.89891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9676 7.2963 4.1325 2.7268 2.2152 1.9589 1.0471 1.0471 1.1478 1.1478 1.0833 1.0833 0.9743 0.8429 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.39717803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41917111 PAW double counting = 5750.31334259 -5688.86328482 entropy T*S EENTRO = 0.01697246 eigenvalues EBANDS = -564.01601165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44337140 eV energy without entropy = -90.46034386 energy(sigma->0) = -90.44902889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3004312E-04 (-0.4810107E-06) number of electron 50.0000111 magnetization augmentation part 2.0410165 magnetization Broyden mixing: rms(total) = 0.80546E-03 rms(broyden)= 0.80539E-03 rms(prec ) = 0.98575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9901 7.6068 4.2979 2.5249 2.3029 2.3029 1.6411 1.0649 1.0649 1.1516 1.1516 1.0603 1.0603 0.9026 0.8597 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.40125030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41957095 PAW double counting = 5750.28910393 -5688.83917399 entropy T*S EENTRO = 0.01698185 eigenvalues EBANDS = -564.01225082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44340144 eV energy without entropy = -90.46038329 energy(sigma->0) = -90.44906206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.3053925E-04 (-0.6310870E-06) number of electron 50.0000111 magnetization augmentation part 2.0410768 magnetization Broyden mixing: rms(total) = 0.39987E-03 rms(broyden)= 0.39978E-03 rms(prec ) = 0.51054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9570 7.6834 4.5373 2.7857 2.7857 2.1191 1.6300 1.0562 1.0562 1.0672 1.0672 1.0642 1.0642 0.9081 0.8272 0.8301 0.8301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.38044074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41857852 PAW double counting = 5748.81825540 -5687.36825199 entropy T*S EENTRO = 0.01698134 eigenvalues EBANDS = -564.03217145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44343198 eV energy without entropy = -90.46041332 energy(sigma->0) = -90.44909243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5835086E-05 (-0.5228518E-06) number of electron 50.0000111 magnetization augmentation part 2.0410768 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.44846574 -Hartree energ DENC = -2807.37348889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41818560 PAW double counting = 5748.62304913 -5687.17291619 entropy T*S EENTRO = 0.01697459 eigenvalues EBANDS = -564.03885900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44343782 eV energy without entropy = -90.46041241 energy(sigma->0) = -90.44909601 -------------------------------------------------------------------------------------------------------- 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 -79.7153 2 -79.7236 3 -79.6713 4 -79.5921 5 -93.1142 6 -93.1192 7 -92.9551 8 -92.8656 9 -39.6549 10 -39.6483 11 -39.6696 12 -39.6600 13 -39.6283 14 -39.6169 15 -39.7840 16 -39.7982 17 -39.9238 18 -43.8591 E-fermi : -5.8281 XC(G=0): -2.6571 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2038 2.00000 2 -24.0089 2.00000 3 -23.6860 2.00000 4 -23.3696 2.00000 5 -14.1320 2.00000 6 -13.3849 2.00000 7 -12.6309 2.00000 8 -11.5967 2.00000 9 -10.5993 2.00000 10 -9.7339 2.00000 11 -9.4750 2.00000 12 -9.2743 2.00000 13 -9.0621 2.00000 14 -8.6246 2.00000 15 -8.4673 2.00000 16 -8.2172 2.00000 17 -7.9270 2.00000 18 -7.7486 2.00000 19 -7.1561 2.00000 20 -6.8692 2.00000 21 -6.7100 2.00000 22 -6.5594 2.00000 23 -6.3556 2.00123 24 -6.2261 2.01649 25 -5.9890 1.98256 26 -0.0209 0.00000 27 0.0440 0.00000 28 0.5458 0.00000 29 0.6671 0.00000 30 0.7129 0.00000 31 1.0930 0.00000 32 1.3827 0.00000 33 1.5037 0.00000 34 1.6317 0.00000 35 1.6592 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2044 2.00000 2 -24.0094 2.00000 3 -23.6865 2.00000 4 -23.3700 2.00000 5 -14.1322 2.00000 6 -13.3852 2.00000 7 -12.6314 2.00000 8 -11.5970 2.00000 9 -10.5988 2.00000 10 -9.7338 2.00000 11 -9.4775 2.00000 12 -9.2746 2.00000 13 -9.0619 2.00000 14 -8.6250 2.00000 15 -8.4673 2.00000 16 -8.2168 2.00000 17 -7.9281 2.00000 18 -7.7494 2.00000 19 -7.1584 2.00000 20 -6.8708 2.00000 21 -6.7106 2.00000 22 -6.5604 2.00000 23 -6.3584 2.00114 24 -6.2200 2.01817 25 -5.9949 1.99648 26 0.0355 0.00000 27 0.1088 0.00000 28 0.5784 0.00000 29 0.6760 0.00000 30 0.7772 0.00000 31 0.9422 0.00000 32 1.2344 0.00000 33 1.4346 0.00000 34 1.6540 0.00000 35 1.6902 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2043 2.00000 2 -24.0094 2.00000 3 -23.6865 2.00000 4 -23.3700 2.00000 5 -14.1319 2.00000 6 -13.3850 2.00000 7 -12.6323 2.00000 8 -11.5974 2.00000 9 -10.5971 2.00000 10 -9.7345 2.00000 11 -9.4757 2.00000 12 -9.2756 2.00000 13 -9.0619 2.00000 14 -8.6234 2.00000 15 -8.4708 2.00000 16 -8.2190 2.00000 17 -7.9310 2.00000 18 -7.7483 2.00000 19 -7.1551 2.00000 20 -6.8712 2.00000 21 -6.7152 2.00000 22 -6.5589 2.00000 23 -6.3525 2.00132 24 -6.2271 2.01623 25 -5.9836 1.96814 26 0.0034 0.00000 27 0.0822 0.00000 28 0.5137 0.00000 29 0.6484 0.00000 30 0.9697 0.00000 31 0.9743 0.00000 32 1.0699 0.00000 33 1.4336 0.00000 34 1.5813 0.00000 35 1.7114 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2043 2.00000 2 -24.0095 2.00000 3 -23.6866 2.00000 4 -23.3699 2.00000 5 -14.1323 2.00000 6 -13.3848 2.00000 7 -12.6315 2.00000 8 -11.5975 2.00000 9 -10.5991 2.00000 10 -9.7345 2.00000 11 -9.4763 2.00000 12 -9.2760 2.00000 13 -9.0605 2.00000 14 -8.6235 2.00000 15 -8.4679 2.00000 16 -8.2186 2.00000 17 -7.9284 2.00000 18 -7.7489 2.00000 19 -7.1583 2.00000 20 -6.8669 2.00000 21 -6.7111 2.00000 22 -6.5584 2.00000 23 -6.3598 2.00111 24 -6.2272 2.01620 25 -5.9896 1.98396 26 0.0302 0.00000 27 0.1297 0.00000 28 0.4850 0.00000 29 0.6550 0.00000 30 0.7851 0.00000 31 1.0227 0.00000 32 1.1528 0.00000 33 1.4202 0.00000 34 1.6104 0.00000 35 1.6853 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2042 2.00000 2 -24.0094 2.00000 3 -23.6865 2.00000 4 -23.3700 2.00000 5 -14.1319 2.00000 6 -13.3850 2.00000 7 -12.6324 2.00000 8 -11.5972 2.00000 9 -10.5964 2.00000 10 -9.7339 2.00000 11 -9.4778 2.00000 12 -9.2754 2.00000 13 -9.0610 2.00000 14 -8.6234 2.00000 15 -8.4706 2.00000 16 -8.2183 2.00000 17 -7.9313 2.00000 18 -7.7484 2.00000 19 -7.1569 2.00000 20 -6.8718 2.00000 21 -6.7147 2.00000 22 -6.5591 2.00000 23 -6.3546 2.00125 24 -6.2204 2.01807 25 -5.9882 1.98056 26 0.0500 0.00000 27 0.1221 0.00000 28 0.5851 0.00000 29 0.7236 0.00000 30 0.8480 0.00000 31 1.0318 0.00000 32 1.2039 0.00000 33 1.2835 0.00000 34 1.4719 0.00000 35 1.5380 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2043 2.00000 2 -24.0094 2.00000 3 -23.6866 2.00000 4 -23.3699 2.00000 5 -14.1320 2.00000 6 -13.3847 2.00000 7 -12.6325 2.00000 8 -11.5975 2.00000 9 -10.5966 2.00000 10 -9.7346 2.00000 11 -9.4765 2.00000 12 -9.2770 2.00000 13 -9.0598 2.00000 14 -8.6219 2.00000 15 -8.4710 2.00000 16 -8.2200 2.00000 17 -7.9317 2.00000 18 -7.7481 2.00000 19 -7.1566 2.00000 20 -6.8678 2.00000 21 -6.7154 2.00000 22 -6.5572 2.00000 23 -6.3560 2.00121 24 -6.2277 2.01607 25 -5.9832 1.96715 26 0.0464 0.00000 27 0.1431 0.00000 28 0.5417 0.00000 29 0.6692 0.00000 30 0.8119 0.00000 31 1.0059 0.00000 32 1.1369 0.00000 33 1.3055 0.00000 34 1.4612 0.00000 35 1.7752 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2041 2.00000 2 -24.0094 2.00000 3 -23.6865 2.00000 4 -23.3700 2.00000 5 -14.1323 2.00000 6 -13.3849 2.00000 7 -12.6315 2.00000 8 -11.5972 2.00000 9 -10.5984 2.00000 10 -9.7340 2.00000 11 -9.4782 2.00000 12 -9.2759 2.00000 13 -9.0598 2.00000 14 -8.6234 2.00000 15 -8.4676 2.00000 16 -8.2178 2.00000 17 -7.9288 2.00000 18 -7.7493 2.00000 19 -7.1602 2.00000 20 -6.8675 2.00000 21 -6.7107 2.00000 22 -6.5587 2.00000 23 -6.3616 2.00106 24 -6.2204 2.01805 25 -5.9944 1.99549 26 0.0489 0.00000 27 0.2072 0.00000 28 0.6150 0.00000 29 0.6589 0.00000 30 0.8045 0.00000 31 0.9945 0.00000 32 1.1849 0.00000 33 1.2769 0.00000 34 1.4034 0.00000 35 1.5899 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2040 2.00000 2 -24.0090 2.00000 3 -23.6860 2.00000 4 -23.3695 2.00000 5 -14.1318 2.00000 6 -13.3845 2.00000 7 -12.6323 2.00000 8 -11.5969 2.00000 9 -10.5957 2.00000 10 -9.7338 2.00000 11 -9.4782 2.00000 12 -9.2765 2.00000 13 -9.0587 2.00000 14 -8.6214 2.00000 15 -8.4703 2.00000 16 -8.2188 2.00000 17 -7.9316 2.00000 18 -7.7476 2.00000 19 -7.1579 2.00000 20 -6.8679 2.00000 21 -6.7146 2.00000 22 -6.5570 2.00000 23 -6.3573 2.00118 24 -6.2204 2.01807 25 -5.9876 1.97880 26 0.0841 0.00000 27 0.1870 0.00000 28 0.5775 0.00000 29 0.6739 0.00000 30 0.9538 0.00000 31 1.0879 0.00000 32 1.1334 0.00000 33 1.2946 0.00000 34 1.4142 0.00000 35 1.5135 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 13.685 -16.769 -0.034 -0.019 0.001 0.043 0.024 -0.001 -16.769 20.577 0.043 0.024 -0.001 -0.054 -0.030 0.002 -0.034 0.043 -10.248 0.018 -0.040 12.659 -0.024 0.054 -0.019 0.024 0.018 -10.262 0.067 -0.024 12.678 -0.090 0.001 -0.001 -0.040 0.067 -10.348 0.054 -0.090 12.792 0.043 -0.054 12.659 -0.024 0.054 -15.556 0.032 -0.073 0.024 -0.030 -0.024 12.678 -0.090 0.032 -15.581 0.120 -0.001 0.002 0.054 -0.090 12.792 -0.073 0.120 -15.736 total augmentation occupancy for first ion, spin component: 1 3.024 0.580 0.117 0.064 -0.003 0.047 0.026 -0.001 0.580 0.140 0.109 0.061 -0.003 0.021 0.012 -0.000 0.117 0.109 2.265 -0.035 0.083 0.275 -0.024 0.056 0.064 0.061 -0.035 2.305 -0.135 -0.024 0.296 -0.092 -0.003 -0.003 0.083 -0.135 2.468 0.056 -0.092 0.412 0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016 0.026 0.012 -0.024 0.296 -0.092 -0.007 0.044 -0.026 -0.001 -0.000 0.056 -0.092 0.412 0.016 -0.026 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 -17.42510 854.98455 0.88698 -30.58452 -86.28802 -596.56313 Hartree 713.89952 1309.65941 783.82250 -41.45889 -48.58397 -425.37798 E(xc) -204.17413 -203.65000 -204.42201 0.09883 -0.08903 -0.34284 Local -1270.81842 -2722.90123 -1378.10652 80.22916 130.45755 1007.99264 n-local 17.22345 16.78138 15.92084 0.34866 -0.34283 -0.18511 augment 6.86450 6.69297 8.13296 -0.57415 0.26822 0.53206 Kinetic 743.99228 728.34910 763.34382 -8.10129 4.48436 13.90103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9048360 -2.5507674 -2.8883827 -0.0421914 -0.0937174 -0.0433384 in kB -4.6540624 -4.0867817 -4.6277013 -0.0675981 -0.1501518 -0.0694357 external PRESSURE = -4.4561818 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 ----------------------------------------------------------------------------------------------- -.268E+02 0.161E+03 0.557E+02 0.272E+02 -.174E+03 -.634E+02 -.421E+00 0.138E+02 0.772E+01 -.399E-03 -.103E-02 0.231E-03 -.508E+02 -.339E+02 0.143E+03 0.457E+02 0.284E+02 -.160E+03 0.501E+01 0.547E+01 0.173E+02 0.633E-03 0.348E-03 -.114E-02 0.136E+02 0.635E+02 -.142E+03 -.160E+01 -.674E+02 0.154E+03 -.119E+02 0.382E+01 -.124E+02 -.295E-03 -.295E-03 0.380E-03 0.101E+03 -.159E+03 0.347E+02 -.133E+03 0.165E+03 -.535E+02 0.327E+02 -.610E+01 0.189E+02 -.131E-02 0.920E-03 -.476E-04 0.104E+03 0.136E+03 0.163E+01 -.107E+03 -.138E+03 -.191E+01 0.295E+01 0.249E+01 0.295E+00 -.540E-03 -.667E-03 0.203E-03 -.156E+03 0.665E+02 0.157E+02 0.159E+03 -.674E+02 -.151E+02 -.369E+01 0.876E+00 -.592E+00 0.631E-03 -.190E-03 -.562E-04 0.861E+02 -.353E+02 -.141E+03 -.877E+02 0.369E+02 0.143E+03 0.159E+01 -.144E+01 -.250E+01 -.361E-03 0.115E-02 -.339E-03 -.210E+02 -.145E+03 0.396E+02 0.207E+02 0.148E+03 -.397E+02 0.267E+00 -.302E+01 0.100E+00 0.582E-04 0.505E-03 -.230E-03 0.731E+01 0.449E+02 -.222E+02 -.721E+01 -.477E+02 0.238E+02 -.978E-01 0.279E+01 -.156E+01 -.707E-04 -.129E-03 0.505E-04 0.444E+02 0.136E+02 0.271E+02 -.470E+02 -.134E+02 -.291E+02 0.253E+01 -.184E+00 0.191E+01 -.840E-04 -.765E-04 0.586E-04 -.318E+02 0.306E+02 0.311E+02 0.333E+02 -.326E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.101E-03 -.120E-03 -.960E-04 -.419E+02 -.869E+00 -.305E+02 0.438E+02 0.155E+01 0.330E+02 -.185E+01 -.690E+00 -.246E+01 0.168E-03 -.138E-04 0.122E-03 0.488E+02 0.590E+00 -.175E+02 -.520E+02 -.954E+00 0.179E+02 0.319E+01 0.342E+00 -.295E+00 -.545E-04 0.545E-04 0.102E-04 -.959E+01 -.143E+02 -.459E+02 0.110E+02 0.151E+02 0.487E+02 -.142E+01 -.768E+00 -.273E+01 -.872E-05 0.787E-04 0.667E-04 0.284E+02 -.240E+02 0.241E+02 -.312E+02 0.248E+02 -.253E+02 0.284E+01 -.831E+00 0.111E+01 -.132E-04 0.842E-04 -.628E-04 -.292E+02 -.266E+02 0.233E+02 0.315E+02 0.279E+02 -.250E+02 -.231E+01 -.135E+01 0.164E+01 0.164E-04 0.769E-04 -.628E-04 -.166E+02 -.288E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.328E+00 -.931E+00 -.280E+01 0.179E-04 0.135E-03 0.702E-04 -.704E+02 -.607E+02 0.109E+01 0.776E+02 0.645E+02 -.182E+01 -.723E+01 -.383E+01 0.700E+00 -.805E-03 -.227E-03 0.917E-04 ----------------------------------------------------------------------------------------------- -.204E+02 -.124E+02 -.264E+02 0.853E-13 0.114E-12 0.346E-13 0.204E+02 0.124E+02 0.264E+02 -.231E-02 0.602E-03 -.755E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.62539 2.59469 4.79648 -0.024485 -0.005231 0.005603 5.54832 4.77961 3.49702 -0.007900 -0.034364 -0.005429 3.21641 3.69693 6.83111 0.080306 -0.087994 -0.028721 2.71764 6.32642 6.22008 0.059562 -0.036329 0.040571 3.27290 2.49257 5.71635 0.005093 0.011450 0.014636 5.95519 3.38702 4.26300 0.001910 0.014017 -0.016453 2.54065 5.10912 7.32990 -0.021272 0.179199 -0.068553 5.40322 6.41414 3.58837 -0.023651 0.059339 0.001546 3.31910 1.19728 6.43964 0.005060 -0.030358 0.023132 2.08587 2.58147 4.82512 -0.032512 0.001229 -0.042299 6.62602 2.51514 3.26936 0.017366 -0.035929 0.008003 6.82756 3.71682 5.42356 0.031435 -0.011294 0.032635 1.07471 4.94218 7.46709 -0.061218 -0.022322 0.017784 3.21098 5.46960 8.60658 0.014587 -0.024930 0.055432 4.07007 6.81318 3.05884 0.018949 0.019931 -0.009458 6.49521 7.05753 2.80749 0.005996 0.021716 -0.036450 5.52514 6.87137 5.01219 -0.031514 -0.003279 0.031186 3.58649 6.76011 6.15840 -0.037712 -0.014849 -0.023165 ----------------------------------------------------------------------------------- total drift: 0.014199 -0.003967 0.002224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4434378177 eV energy without entropy= -90.4604124088 energy(sigma->0) = -90.44909601 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.234 2.976 0.005 4.215 3 1.236 2.976 0.005 4.216 4 1.246 2.941 0.011 4.198 5 0.671 0.958 0.309 1.938 6 0.671 0.960 0.311 1.941 7 0.675 0.964 0.300 1.940 8 0.687 0.979 0.206 1.872 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.963 User time (sec): 157.239 System time (sec): 0.724 Elapsed time (sec): 158.151 Maximum memory used (kb): 889128. Average memory used (kb): N/A Minor page faults: 108344 Major page faults: 0 Voluntary context switches: 2946