vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:24:10 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 0.464 0.255 0.477- 5 1.64 6 1.64 2 0.557 0.477 0.352- 6 1.64 8 1.65 3 0.325 0.376 0.674- 5 1.64 7 1.65 4 0.268 0.640 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.327 0.124 0.644- 5 1.49 10 0.210 0.259 0.475- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.367 0.544- 6 1.49 13 0.110 0.494 0.751- 7 1.49 14 0.326 0.541 0.861- 7 1.49 15 0.401 0.678 0.317- 8 1.49 16 0.640 0.707 0.276- 8 1.49 17 0.556 0.685 0.504- 8 1.50 18 0.356 0.677 0.610- 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) 0.464427700 0.255154980 0.477245940 0.556566160 0.476821930 0.352228370 0.324669160 0.375928330 0.673792960 0.268392850 0.639710220 0.627669140 0.327322040 0.251206700 0.567118730 0.597693540 0.336410570 0.426819850 0.255786300 0.513120110 0.733027370 0.537998510 0.640073660 0.361955290 0.327371090 0.124149360 0.644116900 0.210465550 0.259375530 0.475164450 0.666453240 0.250137900 0.327640820 0.684088200 0.367261260 0.544323950 0.109540430 0.494237930 0.750950220 0.325700240 0.541172890 0.861458940 0.401231820 0.678031270 0.317149030 0.639825730 0.707301760 0.276436910 0.556309830 0.685005420 0.504143660 0.356243540 0.677418010 0.609815370 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) 0.46442770 0.25515498 0.47724594 0.55656616 0.47682193 0.35222837 0.32466916 0.37592833 0.67379296 0.26839285 0.63971022 0.62766914 0.32732204 0.25120670 0.56711873 0.59769354 0.33641057 0.42681985 0.25578630 0.51312011 0.73302737 0.53799851 0.64007366 0.36195529 0.32737109 0.12414936 0.64411690 0.21046555 0.25937553 0.47516445 0.66645324 0.25013790 0.32764082 0.68408820 0.36726126 0.54432395 0.10954043 0.49423793 0.75095022 0.32570024 0.54117289 0.86145894 0.40123182 0.67803127 0.31714903 0.63982573 0.70730176 0.27643691 0.55630983 0.68500542 0.50414366 0.35624354 0.67741801 0.60981537 position of ions in cartesian coordinates (Angst): 4.64427700 2.55154980 4.77245940 5.56566160 4.76821930 3.52228370 3.24669160 3.75928330 6.73792960 2.68392850 6.39710220 6.27669140 3.27322040 2.51206700 5.67118730 5.97693540 3.36410570 4.26819850 2.55786300 5.13120110 7.33027370 5.37998510 6.40073660 3.61955290 3.27371090 1.24149360 6.44116900 2.10465550 2.59375530 4.75164450 6.66453240 2.50137900 3.27640820 6.84088200 3.67261260 5.44323950 1.09540430 4.94237930 7.50950220 3.25700240 5.41172890 8.61458940 4.01231820 6.78031270 3.17149030 6.39825730 7.07301760 2.76436910 5.56309830 6.85005420 5.04143660 3.56243540 6.77418010 6.09815370 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3656165E+03 (-0.1429841E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2633.46579879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84757643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00077506 eigenvalues EBANDS = -272.37291850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.61652781 eV energy without entropy = 365.61575276 energy(sigma->0) = 365.61626946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3624383E+03 (-0.3494523E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2633.46579879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84757643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00241516 eigenvalues EBANDS = -634.81289812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.17818829 eV energy without entropy = 3.17577313 energy(sigma->0) = 3.17738324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9877577E+02 (-0.9842600E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2633.46579879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84757643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02293582 eigenvalues EBANDS = -733.60918571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59757863 eV energy without entropy = -95.62051445 energy(sigma->0) = -95.60522391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4625769E+01 (-0.4615002E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2633.46579879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84757643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03083990 eigenvalues EBANDS = -738.24285887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22334771 eV energy without entropy = -100.25418761 energy(sigma->0) = -100.23362768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9323749E-01 (-0.9318582E-01) number of electron 49.9999906 magnetization augmentation part 2.6720718 magnetization Broyden mixing: rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01 rms(prec ) = 0.27317E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2633.46579879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84757643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03040991 eigenvalues EBANDS = -738.33566636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31658520 eV energy without entropy = -100.34699510 energy(sigma->0) = -100.32672183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8628843E+01 (-0.3096829E+01) number of electron 49.9999919 magnetization augmentation part 2.1087193 magnetization Broyden mixing: rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2736.36839494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61851751 PAW double counting = 3105.62188682 -3044.03482634 entropy T*S EENTRO = 0.02449619 eigenvalues EBANDS = -632.06664806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68774201 eV energy without entropy = -91.71223820 energy(sigma->0) = -91.69590740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8035747E+00 (-0.1831090E+00) number of electron 49.9999921 magnetization augmentation part 2.0219821 magnetization Broyden mixing: rms(total) = 0.48394E+00 rms(broyden)= 0.48387E+00 rms(prec ) = 0.58888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.1414 1.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2762.44898892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70779437 PAW double counting = 4728.31703576 -4666.84007655 entropy T*S EENTRO = 0.02258755 eigenvalues EBANDS = -607.15974630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88416726 eV energy without entropy = -90.90675482 energy(sigma->0) = -90.89169645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3751736E+00 (-0.5529856E-01) number of electron 49.9999921 magnetization augmentation part 2.0450308 magnetization Broyden mixing: rms(total) = 0.16698E+00 rms(broyden)= 0.16696E+00 rms(prec ) = 0.22606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2016 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2777.29203991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94670051 PAW double counting = 5446.02427605 -5384.54859617 entropy T*S EENTRO = 0.02025568 eigenvalues EBANDS = -593.17681664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50899366 eV energy without entropy = -90.52924934 energy(sigma->0) = -90.51574555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8217536E-01 (-0.1321619E-01) number of electron 49.9999921 magnetization augmentation part 2.0483778 magnetization Broyden mixing: rms(total) = 0.42284E-01 rms(broyden)= 0.42262E-01 rms(prec ) = 0.83240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 2.3899 1.1096 1.1096 1.5209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2793.04014292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96884080 PAW double counting = 5751.42305564 -5690.00292314 entropy T*S EENTRO = 0.01914668 eigenvalues EBANDS = -578.31202219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42681830 eV energy without entropy = -90.44596498 energy(sigma->0) = -90.43320053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4548052E-02 (-0.4705281E-02) number of electron 49.9999921 magnetization augmentation part 2.0373207 magnetization Broyden mixing: rms(total) = 0.32249E-01 rms(broyden)= 0.32234E-01 rms(prec ) = 0.53801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 2.2792 2.2792 0.9283 1.1322 1.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2801.69447025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34050133 PAW double counting = 5789.23726399 -5727.83241909 entropy T*S EENTRO = 0.01841472 eigenvalues EBANDS = -570.00878777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42227025 eV energy without entropy = -90.44068496 energy(sigma->0) = -90.42840848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4178023E-02 (-0.8087934E-03) number of electron 49.9999921 magnetization augmentation part 2.0410813 magnetization Broyden mixing: rms(total) = 0.11831E-01 rms(broyden)= 0.11828E-01 rms(prec ) = 0.30362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.6591 1.9643 1.0027 1.2419 1.2175 1.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2802.29343253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26685358 PAW double counting = 5730.62421591 -5669.18339833 entropy T*S EENTRO = 0.01813157 eigenvalues EBANDS = -569.37604529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42644827 eV energy without entropy = -90.44457984 energy(sigma->0) = -90.43249213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3293884E-02 (-0.6323264E-03) number of electron 49.9999921 magnetization augmentation part 2.0445342 magnetization Broyden mixing: rms(total) = 0.13100E-01 rms(broyden)= 0.13092E-01 rms(prec ) = 0.22971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.6060 2.6060 0.9529 1.1273 1.1273 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2804.82630247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34973130 PAW double counting = 5734.87622637 -5673.42620081 entropy T*S EENTRO = 0.01773670 eigenvalues EBANDS = -566.93816006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42974215 eV energy without entropy = -90.44747885 energy(sigma->0) = -90.43565439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2455862E-02 (-0.1609169E-03) number of electron 49.9999921 magnetization augmentation part 2.0424938 magnetization Broyden mixing: rms(total) = 0.75211E-02 rms(broyden)= 0.75193E-02 rms(prec ) = 0.14501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6330 3.2409 2.5728 1.9318 0.9290 1.0884 1.0884 1.1065 1.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2805.79141940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34767590 PAW double counting = 5720.21750820 -5658.76621349 entropy T*S EENTRO = 0.01763249 eigenvalues EBANDS = -565.97460854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43219801 eV energy without entropy = -90.44983050 energy(sigma->0) = -90.43807551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3229196E-02 (-0.1501543E-03) number of electron 49.9999921 magnetization augmentation part 2.0411227 magnetization Broyden mixing: rms(total) = 0.70629E-02 rms(broyden)= 0.70597E-02 rms(prec ) = 0.10253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 4.3376 2.4217 2.4217 1.1533 1.1533 1.0497 0.8794 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.22378836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38248054 PAW double counting = 5728.80577875 -5667.35430273 entropy T*S EENTRO = 0.01742162 eigenvalues EBANDS = -564.58024385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43542721 eV energy without entropy = -90.45284883 energy(sigma->0) = -90.44123442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1524177E-02 (-0.2857076E-04) number of electron 49.9999921 magnetization augmentation part 2.0403451 magnetization Broyden mixing: rms(total) = 0.55371E-02 rms(broyden)= 0.55364E-02 rms(prec ) = 0.78360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 4.8155 2.4992 2.4992 1.0651 1.0651 1.1181 1.1181 1.1204 0.9260 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.70523964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39588538 PAW double counting = 5731.60546522 -5670.15593362 entropy T*S EENTRO = 0.01731944 eigenvalues EBANDS = -564.11167498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43695139 eV energy without entropy = -90.45427083 energy(sigma->0) = -90.44272454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1385570E-02 (-0.1149646E-03) number of electron 49.9999921 magnetization augmentation part 2.0426402 magnetization Broyden mixing: rms(total) = 0.40114E-02 rms(broyden)= 0.40051E-02 rms(prec ) = 0.55764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8299 5.8485 2.8051 2.6132 1.7578 1.0285 1.0285 1.1091 1.1091 0.9830 0.9830 0.8632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.59854872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37983153 PAW double counting = 5725.24101127 -5663.78711326 entropy T*S EENTRO = 0.01732925 eigenvalues EBANDS = -564.20807385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43833696 eV energy without entropy = -90.45566621 energy(sigma->0) = -90.44411337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.8054367E-03 (-0.1490806E-04) number of electron 49.9999921 magnetization augmentation part 2.0425351 magnetization Broyden mixing: rms(total) = 0.34357E-02 rms(broyden)= 0.34355E-02 rms(prec ) = 0.42813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8537 6.3807 3.0197 2.3140 2.3140 1.0222 1.0222 1.1253 1.1253 1.0274 1.0274 0.9870 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.66636284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37870455 PAW double counting = 5726.22385161 -5664.77104082 entropy T*S EENTRO = 0.01734077 eigenvalues EBANDS = -564.13886249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43914239 eV energy without entropy = -90.45648316 energy(sigma->0) = -90.44492265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3127701E-03 (-0.7475846E-05) number of electron 49.9999921 magnetization augmentation part 2.0425010 magnetization Broyden mixing: rms(total) = 0.20696E-02 rms(broyden)= 0.20692E-02 rms(prec ) = 0.26332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9514 7.0133 3.5715 2.5311 2.2453 1.8043 1.0645 1.0645 1.1344 1.1344 1.0152 1.0152 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.60901844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37369859 PAW double counting = 5726.47236274 -5665.01868059 entropy T*S EENTRO = 0.01731078 eigenvalues EBANDS = -564.19235507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43945516 eV energy without entropy = -90.45676594 energy(sigma->0) = -90.44522542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1976270E-03 (-0.1159105E-04) number of electron 49.9999921 magnetization augmentation part 2.0416218 magnetization Broyden mixing: rms(total) = 0.10174E-02 rms(broyden)= 0.10151E-02 rms(prec ) = 0.12689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 7.2163 4.0227 2.6328 2.1007 1.8198 1.0501 1.0501 1.1004 1.1004 1.1062 1.1062 0.9719 0.8543 0.7548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.68969946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37940566 PAW double counting = 5731.11489743 -5669.66254756 entropy T*S EENTRO = 0.01728878 eigenvalues EBANDS = -564.11622446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43965279 eV energy without entropy = -90.45694157 energy(sigma->0) = -90.44541572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2643514E-04 (-0.1248943E-05) number of electron 49.9999921 magnetization augmentation part 2.0416606 magnetization Broyden mixing: rms(total) = 0.10399E-02 rms(broyden)= 0.10397E-02 rms(prec ) = 0.12590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8924 7.3188 3.9998 2.6307 2.0440 2.0440 1.0935 1.0935 1.1609 1.1609 1.1796 1.1796 0.9788 0.8657 0.8186 0.8186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.67678022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37864599 PAW double counting = 5730.43741095 -5668.98493317 entropy T*S EENTRO = 0.01730107 eigenvalues EBANDS = -564.12855067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43967923 eV energy without entropy = -90.45698030 energy(sigma->0) = -90.44544625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3698456E-04 (-0.7965578E-06) number of electron 49.9999921 magnetization augmentation part 2.0417402 magnetization Broyden mixing: rms(total) = 0.76732E-03 rms(broyden)= 0.76722E-03 rms(prec ) = 0.96884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9056 7.5136 4.2228 2.6138 2.6138 2.0855 1.0918 1.0918 1.0933 1.0933 1.2400 1.1638 1.1638 0.8986 0.8986 0.9065 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.66967878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37853090 PAW double counting = 5729.20505505 -5667.75263802 entropy T*S EENTRO = 0.01731575 eigenvalues EBANDS = -564.13552793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43971621 eV energy without entropy = -90.45703196 energy(sigma->0) = -90.44548813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1467040E-04 (-0.5622721E-06) number of electron 49.9999921 magnetization augmentation part 2.0417815 magnetization Broyden mixing: rms(total) = 0.33589E-03 rms(broyden)= 0.33573E-03 rms(prec ) = 0.42287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9149 7.6671 4.6144 2.8253 2.6989 2.0795 1.5695 1.1574 1.1574 1.0956 1.0956 1.1233 1.1233 0.9303 0.9303 0.8765 0.8765 0.7316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.65552717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37778560 PAW double counting = 5728.55830443 -5667.10570616 entropy T*S EENTRO = 0.01730803 eigenvalues EBANDS = -564.14912243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43973088 eV energy without entropy = -90.45703891 energy(sigma->0) = -90.44550023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4125804E-05 (-0.7349416E-06) number of electron 49.9999921 magnetization augmentation part 2.0417815 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.88207563 -Hartree energ DENC = -2807.64791984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37731710 PAW double counting = 5728.45802739 -5667.00524164 entropy T*S EENTRO = 0.01729914 eigenvalues EBANDS = -564.15644398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43973501 eV energy without entropy = -90.45703415 energy(sigma->0) = -90.44550139 -------------------------------------------------------------------------------------------------------- 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 -79.6980 2 -79.7556 3 -79.6628 4 -79.5922 5 -93.1148 6 -93.1386 7 -92.9504 8 -92.9160 9 -39.6437 10 -39.6532 11 -39.6768 12 -39.6601 13 -39.6039 14 -39.5555 15 -39.8259 16 -39.8447 17 -39.9645 18 -43.8656 E-fermi : -5.8154 XC(G=0): -2.6582 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2013 2.00000 2 -24.0130 2.00000 3 -23.6844 2.00000 4 -23.3515 2.00000 5 -14.1260 2.00000 6 -13.4143 2.00000 7 -12.6516 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0.198E+02 0.928E+01 0.239E+02 -.883E-03 0.174E-02 0.228E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64428 2.55155 4.77246 0.027524 0.016477 -0.017367 5.56566 4.76822 3.52228 0.000419 -0.001298 -0.010799 3.24669 3.75928 6.73793 0.005576 -0.072615 -0.028266 2.68393 6.39710 6.27669 0.034406 0.024957 -0.015149 3.27322 2.51207 5.67119 -0.001514 0.015317 0.039843 5.97694 3.36411 4.26820 -0.028698 -0.021023 0.010024 2.55786 5.13120 7.33027 -0.022165 0.033653 0.013030 5.37999 6.40074 3.61955 0.022223 0.001426 0.000137 3.27371 1.24149 6.44117 0.003459 -0.021165 0.002969 2.10466 2.59376 4.75164 -0.015384 0.017065 -0.002632 6.66453 2.50138 3.27641 0.005291 0.007055 -0.010195 6.84088 3.67261 5.44324 0.000138 0.010867 0.005795 1.09540 4.94238 7.50950 0.000156 -0.012985 -0.012826 3.25700 5.41173 8.61459 0.007958 0.012292 -0.004220 4.01232 6.78031 3.17149 -0.017068 -0.017894 -0.014640 6.39826 7.07302 2.76437 0.010569 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2.945 0.010 4.200 5 0.671 0.957 0.308 1.937 6 0.671 0.957 0.308 1.936 7 0.674 0.962 0.301 1.937 8 0.687 0.978 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.470 User time (sec): 159.694 System time (sec): 0.776 Elapsed time (sec): 160.629 Maximum memory used (kb): 885376. Average memory used (kb): N/A Minor page faults: 146788 Major page faults: 0 Voluntary context switches: 3199