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 01:56:15 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 0.467 0.237 0.491- 5 1.64 6 1.65 2 0.522 0.488 0.405- 6 1.64 8 1.65 3 0.318 0.355 0.681- 7 1.63 5 1.65 4 0.340 0.602 0.577- 18 0.97 7 1.65 5 0.327 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.584 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.65 8 0.532 0.653 0.401- 16 1.48 17 1.49 15 1.50 2 1.65 9 0.331 0.102 0.654- 5 1.48 10 0.210 0.231 0.486- 5 1.49 11 0.644 0.281 0.319- 6 1.49 12 0.685 0.353 0.551- 6 1.50 13 0.130 0.530 0.695- 7 1.49 14 0.342 0.559 0.826- 7 1.48 15 0.408 0.736 0.396- 8 1.50 16 0.594 0.684 0.269- 8 1.48 17 0.610 0.703 0.517- 8 1.49 18 0.287 0.676 0.543- 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) 0.466611200 0.236923760 0.490858030 0.521968630 0.488401170 0.404696020 0.318486220 0.354931850 0.680988620 0.339949660 0.602359820 0.577226550 0.327343450 0.227974140 0.576705140 0.584318170 0.341264820 0.441743840 0.278201610 0.512121800 0.700697320 0.532427770 0.653431030 0.400670340 0.330869080 0.101614860 0.654201410 0.210072530 0.231057990 0.485631330 0.643634190 0.281458170 0.319162070 0.685470620 0.353311170 0.551433570 0.130392070 0.530238680 0.695123170 0.341727280 0.558705430 0.826445430 0.407599230 0.736406090 0.396402840 0.594216340 0.683844460 0.269225900 0.610087890 0.702864990 0.517290900 0.286710130 0.675607700 0.542555500 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) 0.46661120 0.23692376 0.49085803 0.52196863 0.48840117 0.40469602 0.31848622 0.35493185 0.68098862 0.33994966 0.60235982 0.57722655 0.32734345 0.22797414 0.57670514 0.58431817 0.34126482 0.44174384 0.27820161 0.51212180 0.70069732 0.53242777 0.65343103 0.40067034 0.33086908 0.10161486 0.65420141 0.21007253 0.23105799 0.48563133 0.64363419 0.28145817 0.31916207 0.68547062 0.35331117 0.55143357 0.13039207 0.53023868 0.69512317 0.34172728 0.55870543 0.82644543 0.40759923 0.73640609 0.39640284 0.59421634 0.68384446 0.26922590 0.61008789 0.70286499 0.51729090 0.28671013 0.67560770 0.54255550 position of ions in cartesian coordinates (Angst): 4.66611200 2.36923760 4.90858030 5.21968630 4.88401170 4.04696020 3.18486220 3.54931850 6.80988620 3.39949660 6.02359820 5.77226550 3.27343450 2.27974140 5.76705140 5.84318170 3.41264820 4.41743840 2.78201610 5.12121800 7.00697320 5.32427770 6.53431030 4.00670340 3.30869080 1.01614860 6.54201410 2.10072530 2.31057990 4.85631330 6.43634190 2.81458170 3.19162070 6.85470620 3.53311170 5.51433570 1.30392070 5.30238680 6.95123170 3.41727280 5.58705430 8.26445430 4.07599230 7.36406090 3.96402840 5.94216340 6.83844460 2.69225900 6.10087890 7.02864990 5.17290900 2.86710130 6.75607700 5.42555500 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 4059 (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) : 0.3702671E+03 (-0.1431567E+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 = 1039.02130915 -Hartree energ DENC = -2831.65860064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19837274 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00200936 eigenvalues EBANDS = -270.02077228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.26713632 eV energy without entropy = 370.26512696 energy(sigma->0) = 370.26646653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3662863E+03 (-0.3544910E+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 = 1039.02130915 -Hartree energ DENC = -2831.65860064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19837274 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00203783 eigenvalues EBANDS = -636.30708946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.98084761 eV energy without entropy = 3.97880978 energy(sigma->0) = 3.98016833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9945972E+02 (-0.9914519E+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 = 1039.02130915 -Hartree energ DENC = -2831.65860064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19837274 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02728220 eigenvalues EBANDS = -735.79205816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47887672 eV energy without entropy = -95.50615892 energy(sigma->0) = -95.48797079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4421998E+01 (-0.4411041E+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 = 1039.02130915 -Hartree energ DENC = -2831.65860064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19837274 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03953808 eigenvalues EBANDS = -740.22631164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90087432 eV energy without entropy = -99.94041240 energy(sigma->0) = -99.91405368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8503938E-01 (-0.8499911E-01) number of electron 50.0000012 magnetization augmentation part 2.6698570 magnetization Broyden mixing: rms(total) = 0.22223E+01 rms(broyden)= 0.22212E+01 rms(prec ) = 0.27311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -2831.65860064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19837274 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03893898 eigenvalues EBANDS = -740.31075192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98591370 eV energy without entropy = -100.02485268 energy(sigma->0) = -99.99889336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8542973E+01 (-0.3002336E+01) number of electron 50.0000011 magnetization augmentation part 2.1160571 magnetization Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 1.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -2934.23880614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.85332392 PAW double counting = 3106.59471794 -3045.00131952 entropy T*S EENTRO = 0.02672731 eigenvalues EBANDS = -634.33404500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.44294115 eV energy without entropy = -91.46966846 energy(sigma->0) = -91.45185025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8596011E+00 (-0.1760876E+00) number of electron 50.0000010 magnetization augmentation part 2.0289832 magnetization Broyden mixing: rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00 rms(prec ) = 0.58860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.1281 1.4203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -2961.48232670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.97701103 PAW double counting = 4738.32885045 -4676.86042361 entropy T*S EENTRO = 0.02684521 eigenvalues EBANDS = -608.22975673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58334001 eV energy without entropy = -90.61018521 energy(sigma->0) = -90.59228841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3987409E+00 (-0.5587535E-01) number of electron 50.0000009 magnetization augmentation part 2.0499940 magnetization Broyden mixing: rms(total) = 0.16380E+00 rms(broyden)= 0.16379E+00 rms(prec ) = 0.22880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.1816 1.1083 1.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -2977.38300853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.23890027 PAW double counting = 5464.93914717 -5403.47923651 entropy T*S EENTRO = 0.02651339 eigenvalues EBANDS = -593.18337523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18459910 eV energy without entropy = -90.21111249 energy(sigma->0) = -90.19343690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9368407E-01 (-0.1310521E-01) number of electron 50.0000009 magnetization augmentation part 2.0537015 magnetization Broyden mixing: rms(total) = 0.44260E-01 rms(broyden)= 0.44237E-01 rms(prec ) = 0.91949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 2.3959 1.1112 1.1112 1.4847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -2993.52795162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23397097 PAW double counting = 5749.13497306 -5687.72633520 entropy T*S EENTRO = 0.02172337 eigenvalues EBANDS = -577.88375597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09091504 eV energy without entropy = -90.11263841 energy(sigma->0) = -90.09815616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9559322E-02 (-0.5661354E-02) number of electron 50.0000009 magnetization augmentation part 2.0424518 magnetization Broyden mixing: rms(total) = 0.35138E-01 rms(broyden)= 0.35118E-01 rms(prec ) = 0.61532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 2.3040 2.3040 0.9504 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3002.83392284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61563109 PAW double counting = 5784.99610876 -5723.60170898 entropy T*S EENTRO = 0.01633930 eigenvalues EBANDS = -568.93026340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08135572 eV energy without entropy = -90.09769502 energy(sigma->0) = -90.08680215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4143090E-02 (-0.1687627E-02) number of electron 50.0000009 magnetization augmentation part 2.0500681 magnetization Broyden mixing: rms(total) = 0.16491E-01 rms(broyden)= 0.16481E-01 rms(prec ) = 0.36547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.5730 2.2962 0.9556 1.1676 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3003.74083619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51504122 PAW double counting = 5707.69350593 -5646.24991655 entropy T*S EENTRO = 0.01494678 eigenvalues EBANDS = -567.97470032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08549881 eV energy without entropy = -90.10044559 energy(sigma->0) = -90.09048107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5893213E-03 (-0.4482753E-03) number of electron 50.0000009 magnetization augmentation part 2.0495271 magnetization Broyden mixing: rms(total) = 0.13823E-01 rms(broyden)= 0.13821E-01 rms(prec ) = 0.26008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 2.8852 2.6136 0.9327 1.2285 1.2285 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3006.87628630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63146494 PAW double counting = 5724.25923317 -5662.81522414 entropy T*S EENTRO = 0.01386308 eigenvalues EBANDS = -564.95559922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08608813 eV energy without entropy = -90.09995121 energy(sigma->0) = -90.09070915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.4126237E-02 (-0.6302502E-03) number of electron 50.0000009 magnetization augmentation part 2.0454479 magnetization Broyden mixing: rms(total) = 0.10300E-01 rms(broyden)= 0.10293E-01 rms(prec ) = 0.16968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6956 3.6087 2.3996 2.3996 1.1378 1.1378 0.9477 0.9669 0.9669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3008.84455751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66321935 PAW double counting = 5723.18133085 -5661.73623525 entropy T*S EENTRO = 0.01295307 eigenvalues EBANDS = -563.02338522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09021436 eV energy without entropy = -90.10316743 energy(sigma->0) = -90.09453205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2785978E-02 (-0.1479944E-03) number of electron 50.0000009 magnetization augmentation part 2.0455861 magnetization Broyden mixing: rms(total) = 0.74121E-02 rms(broyden)= 0.74106E-02 rms(prec ) = 0.11151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 4.2471 2.4570 2.4570 1.1653 1.1653 1.0035 0.8776 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.70620853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68250855 PAW double counting = 5728.99700067 -5667.54855678 entropy T*S EENTRO = 0.01285050 eigenvalues EBANDS = -562.18705509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09300034 eV energy without entropy = -90.10585084 energy(sigma->0) = -90.09728384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2167926E-02 (-0.7196570E-04) number of electron 50.0000009 magnetization augmentation part 2.0463672 magnetization Broyden mixing: rms(total) = 0.29652E-02 rms(broyden)= 0.29623E-02 rms(prec ) = 0.55793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7914 5.1982 2.7828 2.2028 1.2004 1.2004 1.2885 0.9183 1.1210 1.0008 1.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.92475443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67765373 PAW double counting = 5723.47220298 -5662.02364700 entropy T*S EENTRO = 0.01287637 eigenvalues EBANDS = -561.96596027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09516827 eV energy without entropy = -90.10804464 energy(sigma->0) = -90.09946039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1863661E-02 (-0.3440769E-04) number of electron 50.0000009 magnetization augmentation part 2.0474160 magnetization Broyden mixing: rms(total) = 0.29810E-02 rms(broyden)= 0.29793E-02 rms(prec ) = 0.44908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9117 6.2242 3.0552 2.4560 2.0103 0.9896 0.9896 1.1650 1.1650 1.1272 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.80891334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66008077 PAW double counting = 5720.04355700 -5658.59240759 entropy T*S EENTRO = 0.01291805 eigenvalues EBANDS = -562.06872716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09703193 eV energy without entropy = -90.10994998 energy(sigma->0) = -90.10133795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1116831E-02 (-0.1060821E-04) number of electron 50.0000009 magnetization augmentation part 2.0473108 magnetization Broyden mixing: rms(total) = 0.22240E-02 rms(broyden)= 0.22240E-02 rms(prec ) = 0.29768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9298 6.5461 3.1195 2.4190 2.4190 1.0183 1.0183 1.3025 1.1413 1.1413 1.1096 0.9981 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.92519294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66266658 PAW double counting = 5722.34183146 -5660.89213178 entropy T*S EENTRO = 0.01291269 eigenvalues EBANDS = -561.95469512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09814876 eV energy without entropy = -90.11106145 energy(sigma->0) = -90.10245299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.5037908E-03 (-0.1747494E-04) number of electron 50.0000009 magnetization augmentation part 2.0466341 magnetization Broyden mixing: rms(total) = 0.11237E-02 rms(broyden)= 0.11215E-02 rms(prec ) = 0.15014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9429 6.9949 3.6445 2.6026 2.3226 1.5808 1.0109 1.0109 1.1526 1.1526 1.0881 0.9199 0.8887 0.8887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.93587741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66280952 PAW double counting = 5724.35014664 -5662.90131167 entropy T*S EENTRO = 0.01287485 eigenvalues EBANDS = -561.94375484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09865255 eV energy without entropy = -90.11152740 energy(sigma->0) = -90.10294417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9936436E-04 (-0.1175535E-05) number of electron 50.0000009 magnetization augmentation part 2.0466341 magnetization Broyden mixing: rms(total) = 0.11275E-02 rms(broyden)= 0.11274E-02 rms(prec ) = 0.14246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9942 7.5801 3.9090 2.6611 2.2166 1.8960 1.0516 1.0516 1.1985 1.1985 1.0918 1.0918 1.1317 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.93446689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66268219 PAW double counting = 5724.66557733 -5663.21669388 entropy T*S EENTRO = 0.01287936 eigenvalues EBANDS = -561.94519038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09875192 eV energy without entropy = -90.11163128 energy(sigma->0) = -90.10304504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.6983326E-04 (-0.1233263E-05) number of electron 50.0000009 magnetization augmentation part 2.0466818 magnetization Broyden mixing: rms(total) = 0.62638E-03 rms(broyden)= 0.62624E-03 rms(prec ) = 0.80688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9720 7.7493 4.3824 2.6725 2.3574 1.9447 1.1023 1.1023 0.9872 0.9872 1.1585 1.1585 1.2036 0.8984 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.93072083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66277243 PAW double counting = 5724.35158083 -5662.90263631 entropy T*S EENTRO = 0.01288916 eigenvalues EBANDS = -561.94916738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09882175 eV energy without entropy = -90.11171091 energy(sigma->0) = -90.10311814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2237843E-04 (-0.6454669E-06) number of electron 50.0000009 magnetization augmentation part 2.0467822 magnetization Broyden mixing: rms(total) = 0.22724E-03 rms(broyden)= 0.22687E-03 rms(prec ) = 0.30997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 7.7247 4.6476 2.6405 2.3946 2.1288 1.2433 1.2433 1.0147 1.0147 1.1331 1.1331 1.2428 1.0502 1.0502 0.9069 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.91195578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66176806 PAW double counting = 5723.89366801 -5662.44448921 entropy T*S EENTRO = 0.01289268 eigenvalues EBANDS = -561.96718823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09884413 eV energy without entropy = -90.11173681 energy(sigma->0) = -90.10314169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1913059E-04 (-0.4106183E-06) number of electron 50.0000009 magnetization augmentation part 2.0468283 magnetization Broyden mixing: rms(total) = 0.10169E-03 rms(broyden)= 0.10141E-03 rms(prec ) = 0.15215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.7896 4.7390 2.8849 2.5268 2.2036 1.2132 1.2132 1.4693 1.0092 1.0092 1.1514 1.1514 1.2667 0.9744 0.9177 0.9177 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.90527567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66149894 PAW double counting = 5723.65280660 -5662.20355391 entropy T*S EENTRO = 0.01289138 eigenvalues EBANDS = -561.97369095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09886326 eV energy without entropy = -90.11175463 energy(sigma->0) = -90.10316038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1008657E-04 (-0.2399496E-06) number of electron 50.0000009 magnetization augmentation part 2.0468556 magnetization Broyden mixing: rms(total) = 0.20300E-03 rms(broyden)= 0.20294E-03 rms(prec ) = 0.25564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9320 7.8598 4.9377 2.9945 2.5638 2.0683 1.7716 1.1358 1.1358 1.0226 1.0226 1.1670 1.1670 1.2253 1.0519 1.0519 0.9199 0.9199 0.7598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.90436599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66151370 PAW double counting = 5723.48764079 -5662.03837720 entropy T*S EENTRO = 0.01289073 eigenvalues EBANDS = -561.97463572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09887334 eV energy without entropy = -90.11176407 energy(sigma->0) = -90.10317025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7001145E-06 (-0.4064348E-07) number of electron 50.0000009 magnetization augmentation part 2.0468556 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1039.02130915 -Hartree energ DENC = -3009.90470777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66151892 PAW double counting = 5723.50206587 -5662.05282391 entropy T*S EENTRO = 0.01289133 eigenvalues EBANDS = -561.97427884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09887404 eV energy without entropy = -90.11176538 energy(sigma->0) = -90.10317116 -------------------------------------------------------------------------------------------------------- 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 -79.5903 2 -79.4279 3 -79.7822 4 -79.8759 5 -93.1219 6 -92.9987 7 -93.1140 8 -92.5450 9 -39.7060 10 -39.6875 11 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------------------------------------------------------------------------------------- Total -1.7424896 -3.7978314 -1.0859143 0.6156277 -0.3455786 -1.6645724 in kB -2.7917773 -6.0847993 -1.7398273 0.9863448 -0.5536783 -2.6669401 external PRESSURE = -3.5388013 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.215 2 1.232 2.976 0.005 4.212 3 1.235 2.977 0.005 4.218 4 1.246 2.960 0.010 4.216 5 0.673 0.960 0.308 1.941 6 0.669 0.951 0.306 1.926 7 0.676 0.970 0.306 1.952 8 0.682 0.965 0.207 1.855 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.990 User time (sec): 161.110 System time (sec): 0.880 Elapsed time (sec): 162.151 Maximum memory used (kb): 890780. Average memory used (kb): N/A Minor page faults: 182521 Major page faults: 0 Voluntary context switches: 2577