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 05:55:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.474 0.232 0.496- 6 1.64 5 1.65 2 0.598 0.463 0.422- 8 1.64 6 1.64 3 0.307 0.349 0.678- 7 1.64 5 1.65 4 0.352 0.547 0.504- 8 1.65 7 1.66 5 0.333 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.615 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.291 0.510 0.653- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.496 0.591 0.435- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.344 0.098 0.668- 5 1.48 10 0.221 0.208 0.483- 5 1.49 11 0.661 0.235 0.326- 6 1.49 12 0.714 0.288 0.563- 6 1.49 13 0.148 0.550 0.651- 7 1.48 14 0.368 0.580 0.759- 7 1.49 15 0.344 0.914 0.501- 18 0.75 16 0.469 0.638 0.297- 8 1.48 17 0.559 0.693 0.523- 8 1.49 18 0.314 0.856 0.539- 15 0.75 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) 0.473720940 0.231979560 0.495700530 0.598023410 0.462706350 0.422311830 0.306889930 0.348794430 0.678280170 0.352444780 0.546735500 0.503743150 0.333289460 0.218152490 0.581095600 0.615395890 0.301815530 0.451675200 0.290731660 0.510400940 0.653167180 0.496040330 0.590687380 0.434997520 0.344488410 0.098312790 0.667989010 0.221433040 0.208137880 0.482683760 0.661452620 0.235036530 0.326444450 0.713773450 0.287886300 0.562863430 0.147890550 0.550202190 0.651196910 0.367892550 0.580371510 0.759347580 0.344162860 0.913966620 0.500795840 0.469350740 0.638451720 0.296947670 0.558735370 0.692708520 0.523303730 0.314369950 0.856171570 0.538514250 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) 0.47372094 0.23197956 0.49570053 0.59802341 0.46270635 0.42231183 0.30688993 0.34879443 0.67828017 0.35244478 0.54673550 0.50374315 0.33328946 0.21815249 0.58109560 0.61539589 0.30181553 0.45167520 0.29073166 0.51040094 0.65316718 0.49604033 0.59068738 0.43499752 0.34448841 0.09831279 0.66798901 0.22143304 0.20813788 0.48268376 0.66145262 0.23503653 0.32644445 0.71377345 0.28788630 0.56286343 0.14789055 0.55020219 0.65119691 0.36789255 0.58037151 0.75934758 0.34416286 0.91396662 0.50079584 0.46935074 0.63845172 0.29694767 0.55873537 0.69270852 0.52330373 0.31436995 0.85617157 0.53851425 position of ions in cartesian coordinates (Angst): 4.73720940 2.31979560 4.95700530 5.98023410 4.62706350 4.22311830 3.06889930 3.48794430 6.78280170 3.52444780 5.46735500 5.03743150 3.33289460 2.18152490 5.81095600 6.15395890 3.01815530 4.51675200 2.90731660 5.10400940 6.53167180 4.96040330 5.90687380 4.34997520 3.44488410 0.98312790 6.67989010 2.21433040 2.08137880 4.82683760 6.61452620 2.35036530 3.26444450 7.13773450 2.87886300 5.62863430 1.47890550 5.50202190 6.51196910 3.67892550 5.80371510 7.59347580 3.44162860 9.13966620 5.00795840 4.69350740 6.38451720 2.96947670 5.58735370 6.92708520 5.23303730 3.14369950 8.56171570 5.38514250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4057 (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) : 0.3708007E+03 (-0.1432021E+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 = 1097.74639025 -Hartree energ DENC = -2889.86815094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12476539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00086476 eigenvalues EBANDS = -269.92622146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.80073647 eV energy without entropy = 370.80160124 energy(sigma->0) = 370.80102473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3673304E+03 (-0.3550510E+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 = 1097.74639025 -Hartree energ DENC = -2889.86815094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12476539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00976699 eigenvalues EBANDS = -637.26722596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47036372 eV energy without entropy = 3.46059673 energy(sigma->0) = 3.46710806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9999001E+02 (-0.9968884E+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 = 1097.74639025 -Hartree energ DENC = -2889.86815094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12476539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01465250 eigenvalues EBANDS = -737.26211656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.51964137 eV energy without entropy = -96.53429387 energy(sigma->0) = -96.52452554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4553367E+01 (-0.4540696E+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 = 1097.74639025 -Hartree energ DENC = -2889.86815094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12476539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01720538 eigenvalues EBANDS = -741.81803687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07300880 eV energy without entropy = -101.09021418 energy(sigma->0) = -101.07874393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9189026E-01 (-0.9183379E-01) number of electron 49.9999974 magnetization augmentation part 2.6909834 magnetization Broyden mixing: rms(total) = 0.22594E+01 rms(broyden)= 0.22585E+01 rms(prec ) = 0.27617E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -2889.86815094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12476539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01693455 eigenvalues EBANDS = -741.90965631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16489906 eV energy without entropy = -101.18183361 energy(sigma->0) = -101.17054391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8594434E+01 (-0.3073267E+01) number of electron 49.9999979 magnetization augmentation part 2.1222171 magnetization Broyden mixing: rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -2991.24521287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92468159 PAW double counting = 3144.01474302 -3082.38792389 entropy T*S EENTRO = 0.01747785 eigenvalues EBANDS = -637.27577223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57046508 eV energy without entropy = -92.58794294 energy(sigma->0) = -92.57629103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8447459E+00 (-0.1720724E+00) number of electron 49.9999980 magnetization augmentation part 2.0371368 magnetization Broyden mixing: rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00 rms(prec ) = 0.58292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1141 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3017.43197796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07340895 PAW double counting = 4837.24594251 -4775.73646688 entropy T*S EENTRO = 0.01549876 eigenvalues EBANDS = -612.27366595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72571914 eV energy without entropy = -91.74121790 energy(sigma->0) = -91.73088539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3721512E+00 (-0.5352191E-01) number of electron 49.9999979 magnetization augmentation part 2.0569523 magnetization Broyden mixing: rms(total) = 0.16211E+00 rms(broyden)= 0.16210E+00 rms(prec ) = 0.22120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1961 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3032.99802890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36288779 PAW double counting = 5600.24139015 -5538.74074924 entropy T*S EENTRO = 0.01389602 eigenvalues EBANDS = -597.61450517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35356791 eV energy without entropy = -91.36746393 energy(sigma->0) = -91.35819991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8146481E-01 (-0.1288367E-01) number of electron 49.9999979 magnetization augmentation part 2.0583280 magnetization Broyden mixing: rms(total) = 0.41981E-01 rms(broyden)= 0.41960E-01 rms(prec ) = 0.84737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 2.4462 1.0938 1.0938 1.6822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3048.77875526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36203023 PAW double counting = 5896.85880334 -5835.41301160 entropy T*S EENTRO = 0.01354300 eigenvalues EBANDS = -582.69625426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27210310 eV energy without entropy = -91.28564610 energy(sigma->0) = -91.27661744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8707626E-02 (-0.4153402E-02) number of electron 49.9999979 magnetization augmentation part 2.0484435 magnetization Broyden mixing: rms(total) = 0.29054E-01 rms(broyden)= 0.29043E-01 rms(prec ) = 0.52240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6539 2.4965 2.4965 0.9570 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3058.49979298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74035619 PAW double counting = 5909.53474809 -5848.10146010 entropy T*S EENTRO = 0.01381751 eigenvalues EBANDS = -573.33260562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26339548 eV energy without entropy = -91.27721298 energy(sigma->0) = -91.26800131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4443970E-02 (-0.1183927E-02) number of electron 49.9999979 magnetization augmentation part 2.0551238 magnetization Broyden mixing: rms(total) = 0.14400E-01 rms(broyden)= 0.14392E-01 rms(prec ) = 0.29660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 2.7585 1.8845 1.8845 0.9597 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3059.98541548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65569649 PAW double counting = 5827.94031904 -5766.46201499 entropy T*S EENTRO = 0.01394072 eigenvalues EBANDS = -571.81190668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26783945 eV energy without entropy = -91.28178017 energy(sigma->0) = -91.27248636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2912234E-02 (-0.2504259E-03) number of electron 49.9999979 magnetization augmentation part 2.0548267 magnetization Broyden mixing: rms(total) = 0.94381E-02 rms(broyden)= 0.94375E-02 rms(prec ) = 0.18541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 3.6991 2.5272 2.1126 1.1522 1.1522 0.9642 1.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3062.82249545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75624584 PAW double counting = 5850.80000175 -5789.32079229 entropy T*S EENTRO = 0.01382279 eigenvalues EBANDS = -569.07907576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27075168 eV energy without entropy = -91.28457447 energy(sigma->0) = -91.27535928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3814594E-02 (-0.1613470E-03) number of electron 49.9999979 magnetization augmentation part 2.0533051 magnetization Broyden mixing: rms(total) = 0.50966E-02 rms(broyden)= 0.50940E-02 rms(prec ) = 0.94416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7478 3.7493 2.3618 2.2404 0.9388 1.1520 1.1520 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3064.61151412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77217784 PAW double counting = 5847.41504602 -5785.93304502 entropy T*S EENTRO = 0.01382357 eigenvalues EBANDS = -567.31259601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27456628 eV energy without entropy = -91.28838985 energy(sigma->0) = -91.27917413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.3169331E-02 (-0.8874753E-04) number of electron 49.9999979 magnetization augmentation part 2.0543817 magnetization Broyden mixing: rms(total) = 0.46742E-02 rms(broyden)= 0.46721E-02 rms(prec ) = 0.72375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 5.1378 2.4755 2.4755 1.1257 1.1257 0.8973 1.2287 1.2287 1.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3064.90501440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76521765 PAW double counting = 5848.67507942 -5787.19307910 entropy T*S EENTRO = 0.01404038 eigenvalues EBANDS = -567.01552101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27773561 eV energy without entropy = -91.29177599 energy(sigma->0) = -91.28241573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1532658E-02 (-0.4275433E-04) number of electron 49.9999979 magnetization augmentation part 2.0530810 magnetization Broyden mixing: rms(total) = 0.35993E-02 rms(broyden)= 0.35978E-02 rms(prec ) = 0.51794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8694 5.8044 2.7428 2.0742 2.0742 1.1353 1.1353 0.9415 0.9415 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.33559284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77798275 PAW double counting = 5855.38579817 -5793.90778990 entropy T*S EENTRO = 0.01401564 eigenvalues EBANDS = -566.59522353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27926827 eV energy without entropy = -91.29328390 energy(sigma->0) = -91.28394014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8630382E-03 (-0.1776435E-04) number of electron 49.9999979 magnetization augmentation part 2.0531186 magnetization Broyden mixing: rms(total) = 0.14264E-02 rms(broyden)= 0.14249E-02 rms(prec ) = 0.24982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 6.7729 3.1115 2.5287 1.9208 1.1796 1.1796 1.2386 0.9540 0.9777 0.9911 0.9911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.26647057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76893460 PAW double counting = 5851.76111905 -5790.28184334 entropy T*S EENTRO = 0.01395646 eigenvalues EBANDS = -566.65736894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28013130 eV energy without entropy = -91.29408776 energy(sigma->0) = -91.28478346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.8680971E-03 (-0.1374441E-04) number of electron 49.9999979 magnetization augmentation part 2.0534176 magnetization Broyden mixing: rms(total) = 0.16354E-02 rms(broyden)= 0.16348E-02 rms(prec ) = 0.21596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9713 7.0256 3.3314 2.5165 2.1407 1.5380 0.9937 0.9937 1.1520 1.1520 0.9636 0.9636 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.23833491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76695961 PAW double counting = 5851.17844187 -5789.69810800 entropy T*S EENTRO = 0.01392430 eigenvalues EBANDS = -566.68542370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28099940 eV energy without entropy = -91.29492370 energy(sigma->0) = -91.28564083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2264258E-03 (-0.2479042E-05) number of electron 49.9999979 magnetization augmentation part 2.0533569 magnetization Broyden mixing: rms(total) = 0.75669E-03 rms(broyden)= 0.75651E-03 rms(prec ) = 0.99526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9797 7.1331 3.5652 2.5204 2.5204 1.6005 1.0650 1.0650 1.1477 1.1477 1.1026 1.1026 0.9109 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.21704389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76528072 PAW double counting = 5849.94292353 -5788.46240874 entropy T*S EENTRO = 0.01396242 eigenvalues EBANDS = -566.70548132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28122583 eV energy without entropy = -91.29518825 energy(sigma->0) = -91.28587997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.1322548E-03 (-0.3415076E-05) number of electron 49.9999979 magnetization augmentation part 2.0533469 magnetization Broyden mixing: rms(total) = 0.67827E-03 rms(broyden)= 0.67765E-03 rms(prec ) = 0.86179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9891 7.4687 4.2629 2.5437 2.4548 1.8865 1.0701 1.0701 1.1462 1.1462 1.0523 1.0523 0.9461 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.19676308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76426556 PAW double counting = 5849.61863579 -5788.13787097 entropy T*S EENTRO = 0.01397785 eigenvalues EBANDS = -566.72514467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28135808 eV energy without entropy = -91.29533593 energy(sigma->0) = -91.28601736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2704318E-04 (-0.2731940E-06) number of electron 49.9999979 magnetization augmentation part 2.0532990 magnetization Broyden mixing: rms(total) = 0.34865E-03 rms(broyden)= 0.34861E-03 rms(prec ) = 0.45768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 7.6656 4.5685 2.7447 2.4486 1.9740 1.0659 1.0659 1.1538 1.1538 0.9638 0.9638 1.0386 1.0386 0.9740 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.20775588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76531526 PAW double counting = 5850.19502228 -5788.71447731 entropy T*S EENTRO = 0.01396518 eigenvalues EBANDS = -566.71499610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28138512 eV energy without entropy = -91.29535031 energy(sigma->0) = -91.28604018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.2169420E-04 (-0.4144078E-06) number of electron 49.9999979 magnetization augmentation part 2.0532577 magnetization Broyden mixing: rms(total) = 0.11098E-03 rms(broyden)= 0.11056E-03 rms(prec ) = 0.16454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 7.8697 4.6744 2.6735 2.6526 1.8489 1.8489 1.0850 1.0850 1.1283 1.1283 1.0842 1.0842 0.9152 0.9152 0.8832 0.8832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.21037089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76564675 PAW double counting = 5850.31260231 -5788.83218243 entropy T*S EENTRO = 0.01396013 eigenvalues EBANDS = -566.71260415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28140682 eV energy without entropy = -91.29536695 energy(sigma->0) = -91.28606020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.1466249E-04 (-0.1650513E-06) number of electron 49.9999979 magnetization augmentation part 2.0532645 magnetization Broyden mixing: rms(total) = 0.96538E-04 rms(broyden)= 0.96489E-04 rms(prec ) = 0.12883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9853 8.0034 4.9039 3.0082 2.5060 2.3179 1.9280 1.0622 1.0622 1.1352 1.1352 0.9510 0.9510 1.0185 1.0185 0.9403 0.9403 0.8691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.21001495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76560391 PAW double counting = 5850.45359083 -5788.97331777 entropy T*S EENTRO = 0.01395979 eigenvalues EBANDS = -566.71278474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28142148 eV energy without entropy = -91.29538127 energy(sigma->0) = -91.28607474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2682514E-05 (-0.3919934E-07) number of electron 49.9999979 magnetization augmentation part 2.0532645 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.74639025 -Hartree energ DENC = -3065.21092521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76567405 PAW double counting = 5850.53318377 -5789.05295950 entropy T*S EENTRO = 0.01395934 eigenvalues EBANDS = -566.71189806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28142416 eV energy without entropy = -91.29538351 energy(sigma->0) = -91.28607728 -------------------------------------------------------------------------------------------------------- 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 -79.7026 2 -79.6849 3 -79.7303 4 -79.7159 5 -93.1655 6 -93.1392 7 -93.1961 8 -93.1355 9 -39.7006 10 -39.6386 11 -39.6375 12 -39.5975 13 -39.8096 14 -39.7925 15 -40.5644 16 -39.7150 17 -39.6778 18 -40.5563 E-fermi : -5.6941 XC(G=0): -2.5804 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3321 2.00000 2 -23.8250 2.00000 3 -23.7361 2.00000 4 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0.119E+01 0.112E+02 0.616E+01 0.150E-03 0.523E-03 -.108E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73721 2.31980 4.95701 -0.189669 -0.010552 0.113709 5.98023 4.62706 4.22312 -0.061841 -0.127914 0.040016 3.06890 3.48794 6.78280 0.012268 -0.093620 0.027985 3.52445 5.46735 5.03743 -0.008820 0.092005 0.119514 3.33289 2.18152 5.81096 0.156470 -0.033467 -0.157742 6.15396 3.01816 4.51675 0.074132 -0.044303 0.001725 2.90732 5.10401 6.53167 0.135143 0.113412 -0.288844 4.96040 5.90687 4.34998 -0.050660 -0.009333 0.005506 3.44488 0.98313 6.67989 -0.041840 0.078305 0.037419 2.21433 2.08138 4.82684 0.064506 -0.058924 0.044980 6.61453 2.35037 3.26444 -0.021362 0.060819 0.094835 7.13773 2.87886 5.62863 -0.003874 -0.050192 -0.040711 1.47891 5.50202 6.51197 -0.058518 -0.039775 0.048754 3.67893 5.80372 7.59348 -0.010911 0.039269 0.025489 3.44163 9.13967 5.00796 -0.012718 -0.071647 -0.005481 4.69351 6.38452 2.96948 -0.058815 0.094015 0.051043 5.58735 6.92709 5.23304 0.078580 0.045185 -0.071801 3.14370 8.56172 5.38514 -0.002070 0.016717 -0.046397 ----------------------------------------------------------------------------------- total drift: -0.007609 -0.004074 -0.007259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2814241635 eV energy without entropy= -91.2953835070 energy(sigma->0) = -91.28607728 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.979 0.004 4.216 2 1.236 2.974 0.005 4.215 3 1.240 2.965 0.006 4.211 4 1.239 2.962 0.005 4.206 5 0.673 0.950 0.301 1.923 6 0.671 0.952 0.307 1.930 7 0.676 0.958 0.300 1.934 8 0.674 0.956 0.304 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.70 1.23 26.11 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.703 User time (sec): 159.855 System time (sec): 0.848 Elapsed time (sec): 160.825 Maximum memory used (kb): 887440. Average memory used (kb): N/A Minor page faults: 177497 Major page faults: 0 Voluntary context switches: 2907