vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:32:12 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 0.470 0.226 0.482- 6 1.64 5 1.66 2 0.549 0.469 0.391- 8 1.64 6 1.68 3 0.332 0.367 0.668- 5 1.64 7 1.64 4 0.350 0.613 0.562- 7 1.67 8 1.99 5 0.331 0.233 0.574- 9 1.50 10 1.50 3 1.64 1 1.66 6 0.600 0.316 0.439- 12 1.51 11 1.51 1 1.64 2 1.68 7 0.287 0.524 0.687- 14 1.51 13 1.53 3 1.64 4 1.67 8 0.503 0.621 0.434- 17 1.45 16 1.55 2 1.64 4 1.99 9 0.330 0.111 0.661- 5 1.50 10 0.215 0.234 0.478- 5 1.50 11 0.667 0.240 0.327- 6 1.51 12 0.695 0.329 0.555- 6 1.51 13 0.136 0.515 0.705- 7 1.53 14 0.340 0.555 0.825- 7 1.51 15 0.348 0.791 0.425- 18 0.71 16 0.534 0.685 0.297- 8 1.55 17 0.591 0.680 0.533- 8 1.45 18 0.334 0.762 0.488- 15 0.71 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) 0.469517070 0.226392960 0.481766330 0.548573780 0.469457940 0.391361300 0.331834560 0.366738360 0.668258270 0.349919230 0.613138410 0.561760360 0.331351780 0.232716310 0.573642740 0.599559330 0.316364090 0.438630590 0.287336590 0.523519670 0.687417880 0.502702540 0.620842470 0.433731740 0.330100830 0.111326950 0.661228520 0.215187890 0.234237940 0.478374400 0.666976720 0.240115370 0.327032820 0.694688260 0.329212240 0.554724420 0.135678410 0.515323050 0.705282930 0.340263410 0.554525390 0.824913190 0.347993870 0.791149490 0.425241410 0.533568480 0.685320790 0.296750170 0.590553000 0.680161050 0.532992190 0.334280400 0.761975480 0.487948730 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) 0.46951707 0.22639296 0.48176633 0.54857378 0.46945794 0.39136130 0.33183456 0.36673836 0.66825827 0.34991923 0.61313841 0.56176036 0.33135178 0.23271631 0.57364274 0.59955933 0.31636409 0.43863059 0.28733659 0.52351967 0.68741788 0.50270254 0.62084247 0.43373174 0.33010083 0.11132695 0.66122852 0.21518789 0.23423794 0.47837440 0.66697672 0.24011537 0.32703282 0.69468826 0.32921224 0.55472442 0.13567841 0.51532305 0.70528293 0.34026341 0.55452539 0.82491319 0.34799387 0.79114949 0.42524141 0.53356848 0.68532079 0.29675017 0.59055300 0.68016105 0.53299219 0.33428040 0.76197548 0.48794873 position of ions in cartesian coordinates (Angst): 4.69517070 2.26392960 4.81766330 5.48573780 4.69457940 3.91361300 3.31834560 3.66738360 6.68258270 3.49919230 6.13138410 5.61760360 3.31351780 2.32716310 5.73642740 5.99559330 3.16364090 4.38630590 2.87336590 5.23519670 6.87417880 5.02702540 6.20842470 4.33731740 3.30100830 1.11326950 6.61228520 2.15187890 2.34237940 4.78374400 6.66976720 2.40115370 3.27032820 6.94688260 3.29212240 5.54724420 1.35678410 5.15323050 7.05282930 3.40263410 5.54525390 8.24913190 3.47993870 7.91149490 4.25241410 5.33568480 6.85320790 2.96750170 5.90553000 6.80161050 5.32992190 3.34280400 7.61975480 4.87948730 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4061 (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) : 0.3661218E+03 (-0.1426341E+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 = 1027.93296464 -Hartree energ DENC = -2829.93720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80586664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00369350 eigenvalues EBANDS = -264.40089873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.12184809 eV energy without entropy = 366.12554159 energy(sigma->0) = 366.12307926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3628249E+03 (-0.3500531E+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 = 1027.93296464 -Hartree energ DENC = -2829.93720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80586664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00486732 eigenvalues EBANDS = -627.23435002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29695762 eV energy without entropy = 3.29209030 energy(sigma->0) = 3.29533518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9774523E+02 (-0.9731187E+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 = 1027.93296464 -Hartree energ DENC = -2829.93720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80586664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01411161 eigenvalues EBANDS = -724.98882218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.44827024 eV energy without entropy = -94.46238185 energy(sigma->0) = -94.45297411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4514062E+01 (-0.4500625E+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 = 1027.93296464 -Hartree energ DENC = -2829.93720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80586664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01702178 eigenvalues EBANDS = -729.50579405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.96233195 eV energy without entropy = -98.97935373 energy(sigma->0) = -98.96800588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9272545E-01 (-0.9269293E-01) number of electron 50.0000137 magnetization augmentation part 2.6828965 magnetization Broyden mixing: rms(total) = 0.22028E+01 rms(broyden)= 0.22019E+01 rms(prec ) = 0.27280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2829.93720895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80586664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01676259 eigenvalues EBANDS = -729.59826032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.05505740 eV energy without entropy = -99.07181999 energy(sigma->0) = -99.06064493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8751889E+01 (-0.3149921E+01) number of electron 50.0000110 magnetization augmentation part 2.0846657 magnetization Broyden mixing: rms(total) = 0.11389E+01 rms(broyden)= 0.11385E+01 rms(prec ) = 0.12752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1398 1.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2931.53028512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.51699313 PAW double counting = 3012.87139140 -2951.16239335 entropy T*S EENTRO = 0.02265394 eigenvalues EBANDS = -624.58964412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30316829 eV energy without entropy = -90.32582223 energy(sigma->0) = -90.31071961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8436286E+00 (-0.1677610E+00) number of electron 50.0000108 magnetization augmentation part 2.0063830 magnetization Broyden mixing: rms(total) = 0.48416E+00 rms(broyden)= 0.48410E+00 rms(prec ) = 0.59295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 1.0987 1.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2954.32910456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.38995044 PAW double counting = 4452.65834896 -4390.98367190 entropy T*S EENTRO = 0.01892128 eigenvalues EBANDS = -602.78209971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45953966 eV energy without entropy = -89.47846094 energy(sigma->0) = -89.46584675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3931949E+00 (-0.6807735E-01) number of electron 50.0000111 magnetization augmentation part 2.0271153 magnetization Broyden mixing: rms(total) = 0.16702E+00 rms(broyden)= 0.16699E+00 rms(prec ) = 0.22886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.1092 1.0978 1.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2970.03422911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.65784247 PAW double counting = 5126.67695317 -5064.98532519 entropy T*S EENTRO = 0.01329070 eigenvalues EBANDS = -587.96299263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06634476 eV energy without entropy = -89.07963546 energy(sigma->0) = -89.07077499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8601810E-01 (-0.1336351E-01) number of electron 50.0000111 magnetization augmentation part 2.0245291 magnetization Broyden mixing: rms(total) = 0.49922E-01 rms(broyden)= 0.49897E-01 rms(prec ) = 0.92784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.3278 1.0537 1.0537 1.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2985.69643911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.61250969 PAW double counting = 5352.61047620 -5290.97126884 entropy T*S EENTRO = 0.01314303 eigenvalues EBANDS = -573.11686347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98032666 eV energy without entropy = -88.99346970 energy(sigma->0) = -88.98470767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.1163777E-01 (-0.2679342E-02) number of electron 50.0000110 magnetization augmentation part 2.0190992 magnetization Broyden mixing: rms(total) = 0.27837E-01 rms(broyden)= 0.27829E-01 rms(prec ) = 0.57785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.2792 2.2792 0.9299 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2993.04403744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91859310 PAW double counting = 5371.84469944 -5310.21374327 entropy T*S EENTRO = 0.01328530 eigenvalues EBANDS = -566.05560187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96868889 eV energy without entropy = -88.98197419 energy(sigma->0) = -88.97311732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2080122E-02 (-0.9188999E-03) number of electron 50.0000110 magnetization augmentation part 2.0226052 magnetization Broyden mixing: rms(total) = 0.14382E-01 rms(broyden)= 0.14375E-01 rms(prec ) = 0.35107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.4788 2.1824 1.0166 1.0166 1.0912 1.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2996.45507599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96277991 PAW double counting = 5323.99617309 -5262.34111875 entropy T*S EENTRO = 0.01324455 eigenvalues EBANDS = -562.71488766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.97076901 eV energy without entropy = -88.98401356 energy(sigma->0) = -88.97518386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.2473693E-02 (-0.2733917E-03) number of electron 50.0000110 magnetization augmentation part 2.0204418 magnetization Broyden mixing: rms(total) = 0.99383E-02 rms(broyden)= 0.99356E-02 rms(prec ) = 0.24855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 2.6434 2.6434 0.9576 1.2176 1.2176 1.0554 1.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -2998.67028443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02757129 PAW double counting = 5326.08643566 -5264.42845275 entropy T*S EENTRO = 0.01333292 eigenvalues EBANDS = -560.56996123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.97324271 eV energy without entropy = -88.98657563 energy(sigma->0) = -88.97768701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4202505E-02 (-0.2475161E-03) number of electron 50.0000110 magnetization augmentation part 2.0233300 magnetization Broyden mixing: rms(total) = 0.98317E-02 rms(broyden)= 0.98289E-02 rms(prec ) = 0.16582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 3.4814 2.5741 2.0408 0.9153 1.0733 1.0733 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3000.40728827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02528817 PAW double counting = 5304.45211845 -5242.77724786 entropy T*S EENTRO = 0.01328704 eigenvalues EBANDS = -558.85171858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.97744521 eV energy without entropy = -88.99073225 energy(sigma->0) = -88.98187422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2750701E-02 (-0.1024511E-03) number of electron 50.0000110 magnetization augmentation part 2.0212971 magnetization Broyden mixing: rms(total) = 0.37107E-02 rms(broyden)= 0.37085E-02 rms(prec ) = 0.79506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 4.6194 2.5695 2.1485 1.1826 0.9104 1.0791 1.0791 1.0899 1.0899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3001.94579218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06771347 PAW double counting = 5316.72263304 -5255.05039929 entropy T*S EENTRO = 0.01341690 eigenvalues EBANDS = -557.35588368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98019591 eV energy without entropy = -88.99361281 energy(sigma->0) = -88.98466821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3080411E-02 (-0.6809656E-04) number of electron 50.0000110 magnetization augmentation part 2.0202296 magnetization Broyden mixing: rms(total) = 0.39748E-02 rms(broyden)= 0.39725E-02 rms(prec ) = 0.59643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8105 5.4903 2.6201 2.3054 1.6268 0.9652 0.9652 1.0555 1.0555 1.0107 1.0107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.40708326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06739214 PAW double counting = 5318.68731323 -5257.01680546 entropy T*S EENTRO = 0.01349407 eigenvalues EBANDS = -556.89570288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98327632 eV energy without entropy = -88.99677039 energy(sigma->0) = -88.98777435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1410881E-02 (-0.1661227E-04) number of electron 50.0000110 magnetization augmentation part 2.0209985 magnetization Broyden mixing: rms(total) = 0.21487E-02 rms(broyden)= 0.21481E-02 rms(prec ) = 0.33719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8517 6.0809 2.6528 2.6528 1.6902 1.1275 1.1275 1.0196 1.0196 1.0642 1.0642 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.42094722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06018211 PAW double counting = 5317.35946637 -5255.68775303 entropy T*S EENTRO = 0.01345588 eigenvalues EBANDS = -556.87720715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98468720 eV energy without entropy = -88.99814309 energy(sigma->0) = -88.98917250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.8897513E-03 (-0.2315791E-04) number of electron 50.0000110 magnetization augmentation part 2.0213323 magnetization Broyden mixing: rms(total) = 0.21557E-02 rms(broyden)= 0.21540E-02 rms(prec ) = 0.29533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 6.5757 2.7508 2.7508 1.8958 1.0155 1.0155 1.1204 1.1204 1.1743 0.9470 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.41817083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05757855 PAW double counting = 5317.38318069 -5255.71123529 entropy T*S EENTRO = 0.01345478 eigenvalues EBANDS = -556.87850069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98557695 eV energy without entropy = -88.99903173 energy(sigma->0) = -88.99006188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.3109589E-03 (-0.6510511E-05) number of electron 50.0000110 magnetization augmentation part 2.0212988 magnetization Broyden mixing: rms(total) = 0.14706E-02 rms(broyden)= 0.14700E-02 rms(prec ) = 0.19630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8868 7.0790 3.3626 2.4837 2.2113 1.4080 1.0177 1.0177 0.9377 0.9377 1.0532 1.0532 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.36744429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05451829 PAW double counting = 5316.51982142 -5254.84779696 entropy T*S EENTRO = 0.01347137 eigenvalues EBANDS = -556.92657357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98588791 eV energy without entropy = -88.99935929 energy(sigma->0) = -88.99037837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1579226E-03 (-0.4366742E-05) number of electron 50.0000110 magnetization augmentation part 2.0213002 magnetization Broyden mixing: rms(total) = 0.72596E-03 rms(broyden)= 0.72505E-03 rms(prec ) = 0.98485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 7.1918 3.5909 2.3924 2.3924 1.5938 0.8935 0.9777 0.9777 1.0704 1.0704 1.0236 1.0236 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.34697165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05284184 PAW double counting = 5316.24492202 -5254.57280296 entropy T*S EENTRO = 0.01347322 eigenvalues EBANDS = -556.94562415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98604584 eV energy without entropy = -88.99951906 energy(sigma->0) = -88.99053691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.8345387E-04 (-0.1182145E-05) number of electron 50.0000110 magnetization augmentation part 2.0211856 magnetization Broyden mixing: rms(total) = 0.40394E-03 rms(broyden)= 0.40365E-03 rms(prec ) = 0.57288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 7.4518 4.1649 2.5580 2.5580 1.7853 0.9604 0.9604 1.0336 1.0336 1.0931 1.0931 1.1264 1.0731 0.9081 0.8371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.36651675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05415499 PAW double counting = 5316.78362367 -5255.11181866 entropy T*S EENTRO = 0.01348087 eigenvalues EBANDS = -556.92716925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98612929 eV energy without entropy = -88.99961016 energy(sigma->0) = -88.99062291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.5509687E-04 (-0.7253250E-06) number of electron 50.0000110 magnetization augmentation part 2.0210956 magnetization Broyden mixing: rms(total) = 0.25037E-03 rms(broyden)= 0.25014E-03 rms(prec ) = 0.34156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9482 7.7127 4.6868 2.5843 2.5843 1.8994 1.6930 0.9722 0.9722 1.0875 1.0875 1.0569 1.0569 0.9975 0.9975 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.36931176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05455951 PAW double counting = 5316.96332505 -5255.29159351 entropy T*S EENTRO = 0.01348333 eigenvalues EBANDS = -556.92476284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98618439 eV energy without entropy = -88.99966771 energy(sigma->0) = -88.99067883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.2053772E-04 (-0.4257979E-06) number of electron 50.0000110 magnetization augmentation part 2.0211363 magnetization Broyden mixing: rms(total) = 0.18519E-03 rms(broyden)= 0.18506E-03 rms(prec ) = 0.23656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9343 7.7940 4.8231 2.6860 2.6860 2.2139 1.7077 0.9691 0.9691 1.0390 1.0390 1.1219 1.1219 1.0571 1.0571 0.9405 0.9405 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.36162843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05421552 PAW double counting = 5316.74618138 -5255.07430140 entropy T*S EENTRO = 0.01348117 eigenvalues EBANDS = -556.93226900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98620492 eV energy without entropy = -88.99968610 energy(sigma->0) = -88.99069865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.7689611E-05 (-0.1611044E-06) number of electron 50.0000110 magnetization augmentation part 2.0211363 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1027.93296464 -Hartree energ DENC = -3002.36198274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05425992 PAW double counting = 5316.59449942 -5254.92260882 entropy T*S EENTRO = 0.01348145 eigenvalues EBANDS = -556.93197768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98621261 eV energy without entropy = -88.99969406 energy(sigma->0) = -88.99070643 -------------------------------------------------------------------------------------------------------- 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 -79.6122 2 -80.0027 3 -79.4369 4 -79.0127 5 -93.0572 6 -93.3423 7 -92.8855 8 -94.0700 9 -39.5516 10 -39.5301 11 -39.7554 12 -39.6668 13 -39.3424 14 -39.2863 15 -40.7942 16 -40.2048 17 -40.1015 18 -41.2736 E-fermi : -5.4384 XC(G=0): -2.6088 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1727 2.00000 2 -23.7387 2.00000 3 -23.3591 2.00000 4 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-.211E+02 0.114E+02 0.145E+02 -.133E-02 0.167E-02 0.356E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69517 2.26393 4.81766 -0.184102 0.052521 0.148894 5.48574 4.69458 3.91361 0.024148 -0.824967 0.337178 3.31835 3.66738 6.68258 0.137175 -0.839699 -0.220364 3.49919 6.13138 5.61760 1.205416 -1.213486 -0.718226 3.31352 2.32716 5.73643 0.123189 -0.022852 -0.098937 5.99559 3.16364 4.38631 -0.038603 0.086978 0.061737 2.87337 5.23520 6.87418 0.160611 -0.208657 -0.045655 5.02703 6.20842 4.33732 -0.899002 -0.423977 1.254686 3.30101 1.11327 6.61229 -0.006792 0.166462 -0.107391 2.15188 2.34238 4.78374 0.121208 0.010888 0.166933 6.66977 2.40115 3.27033 -0.241204 0.488393 0.132268 6.94688 3.29212 5.54724 -0.192156 0.114600 -0.202682 1.35678 5.15323 7.05283 0.448898 0.513915 -0.531104 3.40263 5.54525 8.24913 0.110061 0.396114 -0.367215 3.47994 7.91149 4.25241 0.472517 1.769930 -2.538056 5.33568 6.85321 2.96750 -1.122931 0.009998 0.742452 5.90553 6.80161 5.32992 0.404705 0.314312 0.342378 3.34280 7.61975 4.87949 -0.523137 -0.390474 1.643104 ----------------------------------------------------------------------------------- total drift: 0.004465 0.031189 -0.004773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -88.9862126144 eV energy without entropy= -88.9996940635 energy(sigma->0) = -88.99070643 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.966 0.005 4.209 2 1.238 2.956 0.005 4.198 3 1.236 2.978 0.005 4.219 4 1.250 2.872 0.004 4.126 5 0.670 0.945 0.298 1.913 6 0.669 0.932 0.287 1.887 7 0.668 0.934 0.294 1.896 8 0.676 0.846 0.222 1.744 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.151 11 0.149 0.001 0.000 0.149 12 0.150 0.001 0.000 0.150 13 0.147 0.001 0.000 0.148 14 0.150 0.001 0.000 0.151 15 0.175 0.002 0.000 0.176 16 0.142 0.001 0.000 0.142 17 0.155 0.001 0.000 0.156 18 0.159 0.002 0.000 0.162 -------------------------------------------------- tot 9.17 15.44 1.12 25.73 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 158.569 User time (sec): 157.653 System time (sec): 0.916 Elapsed time (sec): 158.735 Maximum memory used (kb): 890124. Average memory used (kb): N/A Minor page faults: 176465 Major page faults: 0 Voluntary context switches: 3119