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 21:06:51 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 0.472 0.215 0.496- 5 1.64 6 1.64 2 0.562 0.451 0.399- 6 1.64 8 1.65 3 0.327 0.356 0.676- 7 1.65 5 1.65 4 0.366 0.588 0.540- 7 1.64 8 1.68 5 0.336 0.217 0.588- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.298 0.444- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.295 0.517 0.670- 14 1.51 13 1.51 4 1.64 3 1.65 8 0.506 0.598 0.447- 17 1.48 16 1.49 2 1.65 4 1.68 9 0.343 0.105 0.686- 5 1.48 10 0.218 0.206 0.498- 5 1.49 11 0.658 0.226 0.326- 6 1.49 12 0.704 0.306 0.555- 6 1.49 13 0.144 0.532 0.663- 7 1.51 14 0.346 0.572 0.800- 7 1.51 15 0.322 0.887 0.411- 16 0.494 0.675 0.320- 8 1.49 17 0.608 0.665 0.532- 8 1.48 18 0.305 0.857 0.482- 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) 0.471734560 0.215356080 0.495663650 0.561666980 0.450779320 0.398782050 0.327082670 0.356263760 0.675623570 0.366405000 0.588117720 0.539871620 0.336147570 0.216606000 0.587847600 0.603974580 0.298456360 0.444088650 0.294600370 0.517437120 0.669633360 0.506129690 0.598140440 0.446987780 0.343058850 0.105436800 0.685549290 0.217976740 0.206486760 0.497720950 0.658424240 0.226307470 0.326070420 0.703591480 0.305871520 0.555185740 0.144448020 0.531669630 0.662952310 0.345877420 0.571875330 0.800442010 0.322228740 0.886644720 0.411009580 0.493966680 0.675131050 0.319709580 0.607880340 0.664779870 0.531926640 0.304892230 0.857158030 0.481993170 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) 0.47173456 0.21535608 0.49566365 0.56166698 0.45077932 0.39878205 0.32708267 0.35626376 0.67562357 0.36640500 0.58811772 0.53987162 0.33614757 0.21660600 0.58784760 0.60397458 0.29845636 0.44408865 0.29460037 0.51743712 0.66963336 0.50612969 0.59814044 0.44698778 0.34305885 0.10543680 0.68554929 0.21797674 0.20648676 0.49772095 0.65842424 0.22630747 0.32607042 0.70359148 0.30587152 0.55518574 0.14444802 0.53166963 0.66295231 0.34587742 0.57187533 0.80044201 0.32222874 0.88664472 0.41100958 0.49396668 0.67513105 0.31970958 0.60788034 0.66477987 0.53192664 0.30489223 0.85715803 0.48199317 position of ions in cartesian coordinates (Angst): 4.71734560 2.15356080 4.95663650 5.61666980 4.50779320 3.98782050 3.27082670 3.56263760 6.75623570 3.66405000 5.88117720 5.39871620 3.36147570 2.16606000 5.87847600 6.03974580 2.98456360 4.44088650 2.94600370 5.17437120 6.69633360 5.06129690 5.98140440 4.46987780 3.43058850 1.05436800 6.85549290 2.17976740 2.06486760 4.97720950 6.58424240 2.26307470 3.26070420 7.03591480 3.05871520 5.55185740 1.44448020 5.31669630 6.62952310 3.45877420 5.71875330 8.00442010 3.22228740 8.86644720 4.11009580 4.93966680 6.75131050 3.19709580 6.07880340 6.64779870 5.31926640 3.04892230 8.57158030 4.81993170 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3720741E+03 (-0.1426709E+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 = 1053.16755881 -Hartree energ DENC = -2847.87666319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90607346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01829723 eigenvalues EBANDS = -265.86599791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.07408639 eV energy without entropy = 372.05578916 energy(sigma->0) = 372.06798732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.3698631E+03 (-0.3573441E+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 = 1053.16755881 -Hartree energ DENC = -2847.87666319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90607346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00415769 eigenvalues EBANDS = -635.71499103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.21095373 eV energy without entropy = 2.20679604 energy(sigma->0) = 2.20956783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9862518E+02 (-0.9829752E+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 = 1053.16755881 -Hartree energ DENC = -2847.87666319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90607346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01391731 eigenvalues EBANDS = -734.34992810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.41422371 eV energy without entropy = -96.42814102 energy(sigma->0) = -96.41886281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4548552E+01 (-0.4537939E+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 = 1053.16755881 -Hartree energ DENC = -2847.87666319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90607346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01691120 eigenvalues EBANDS = -738.90147433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.96277606 eV energy without entropy = -100.97968726 energy(sigma->0) = -100.96841313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9052835E-01 (-0.9047997E-01) number of electron 49.9999966 magnetization augmentation part 2.6940703 magnetization Broyden mixing: rms(total) = 0.22432E+01 rms(broyden)= 0.22423E+01 rms(prec ) = 0.27465E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -2847.87666319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90607346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01665856 eigenvalues EBANDS = -738.99175005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05330441 eV energy without entropy = -101.06996297 energy(sigma->0) = -101.05885727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8559453E+01 (-0.3082290E+01) number of electron 49.9999967 magnetization augmentation part 2.1238615 magnetization Broyden mixing: rms(total) = 0.11722E+01 rms(broyden)= 0.11719E+01 rms(prec ) = 0.13031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 1.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -2948.97658397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69080153 PAW double counting = 3125.75701924 -3064.12424669 entropy T*S EENTRO = 0.01720340 eigenvalues EBANDS = -634.66075453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.49385100 eV energy without entropy = -92.51105441 energy(sigma->0) = -92.49958547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8263656E+00 (-0.1687458E+00) number of electron 49.9999967 magnetization augmentation part 2.0381275 magnetization Broyden mixing: rms(total) = 0.47734E+00 rms(broyden)= 0.47727E+00 rms(prec ) = 0.58100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.1209 1.4234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -2974.42534362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80012096 PAW double counting = 4780.25373266 -4718.73191838 entropy T*S EENTRO = 0.01564020 eigenvalues EBANDS = -610.38242719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66748536 eV energy without entropy = -91.68312556 energy(sigma->0) = -91.67269876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3690500E+00 (-0.5541998E-01) number of electron 49.9999968 magnetization augmentation part 2.0586310 magnetization Broyden mixing: rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00 rms(prec ) = 0.22168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.1817 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -2989.61427655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07733893 PAW double counting = 5523.77732449 -5462.25886593 entropy T*S EENTRO = 0.01432986 eigenvalues EBANDS = -596.09699613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29843531 eV energy without entropy = -91.31276517 energy(sigma->0) = -91.30321193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8117683E-01 (-0.1272922E-01) number of electron 49.9999968 magnetization augmentation part 2.0595352 magnetization Broyden mixing: rms(total) = 0.42172E-01 rms(broyden)= 0.42151E-01 rms(prec ) = 0.84888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.4116 1.0910 1.0910 1.5742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3005.29467972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07588960 PAW double counting = 5810.79754662 -5749.33444079 entropy T*S EENTRO = 0.01426123 eigenvalues EBANDS = -581.27854543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21725848 eV energy without entropy = -91.23151971 energy(sigma->0) = -91.22201222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8738021E-02 (-0.3627955E-02) number of electron 49.9999968 magnetization augmentation part 2.0506529 magnetization Broyden mixing: rms(total) = 0.28225E-01 rms(broyden)= 0.28215E-01 rms(prec ) = 0.52761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.5113 2.5113 0.9650 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3014.20862313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43350673 PAW double counting = 5830.81750088 -5769.36675254 entropy T*S EENTRO = 0.01458309 eigenvalues EBANDS = -572.70144550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20852046 eV energy without entropy = -91.22310355 energy(sigma->0) = -91.21338149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4823959E-02 (-0.1204904E-02) number of electron 49.9999968 magnetization augmentation part 2.0578988 magnetization Broyden mixing: rms(total) = 0.16416E-01 rms(broyden)= 0.16408E-01 rms(prec ) = 0.30901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 2.5971 2.3004 0.9616 1.2879 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3016.36905405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37151736 PAW double counting = 5748.20129052 -5686.70549995 entropy T*S EENTRO = 0.01466949 eigenvalues EBANDS = -570.52897780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21334442 eV energy without entropy = -91.22801391 energy(sigma->0) = -91.21823425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1958175E-02 (-0.2089826E-03) number of electron 49.9999968 magnetization augmentation part 2.0557874 magnetization Broyden mixing: rms(total) = 0.91597E-02 rms(broyden)= 0.91586E-02 rms(prec ) = 0.19991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7559 3.4740 2.4503 2.0796 1.1450 1.1450 0.9278 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3018.68909565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46439064 PAW double counting = 5770.97401424 -5709.48253885 entropy T*S EENTRO = 0.01460854 eigenvalues EBANDS = -568.29939152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21530259 eV energy without entropy = -91.22991113 energy(sigma->0) = -91.22017211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.4476225E-02 (-0.2893392E-03) number of electron 49.9999968 magnetization augmentation part 2.0539624 magnetization Broyden mixing: rms(total) = 0.68792E-02 rms(broyden)= 0.68740E-02 rms(prec ) = 0.11318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 3.5870 2.2997 2.2997 1.1326 1.1326 0.9503 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3020.94076169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49791355 PAW double counting = 5771.94559137 -5710.44793513 entropy T*S EENTRO = 0.01452678 eigenvalues EBANDS = -566.09182371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21977882 eV energy without entropy = -91.23430560 energy(sigma->0) = -91.22462108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1334660E-02 (-0.4133582E-04) number of electron 49.9999968 magnetization augmentation part 2.0548430 magnetization Broyden mixing: rms(total) = 0.36174E-02 rms(broyden)= 0.36166E-02 rms(prec ) = 0.73755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7745 4.5211 2.5634 2.2759 0.9749 0.9749 1.1433 1.1433 1.1867 1.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.06196241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49217345 PAW double counting = 5769.24351966 -5707.74502184 entropy T*S EENTRO = 0.01458754 eigenvalues EBANDS = -565.96711988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22111348 eV energy without entropy = -91.23570102 energy(sigma->0) = -91.22597599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2960214E-02 (-0.8582499E-04) number of electron 49.9999968 magnetization augmentation part 2.0548686 magnetization Broyden mixing: rms(total) = 0.41842E-02 rms(broyden)= 0.41808E-02 rms(prec ) = 0.60751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8294 5.6150 2.7128 2.2513 1.6128 1.1043 1.1043 0.9481 0.9481 0.9986 0.9986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.44704306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48985804 PAW double counting = 5770.88786334 -5709.39128321 entropy T*S EENTRO = 0.01463937 eigenvalues EBANDS = -565.58081818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22407369 eV energy without entropy = -91.23871306 energy(sigma->0) = -91.22895348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8046783E-03 (-0.1370755E-04) number of electron 49.9999968 magnetization augmentation part 2.0544761 magnetization Broyden mixing: rms(total) = 0.21905E-02 rms(broyden)= 0.21900E-02 rms(prec ) = 0.34266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8936 6.3115 2.8013 2.4359 1.8819 1.1283 1.1283 0.9343 1.0252 1.0252 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.56176433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49086982 PAW double counting = 5770.93994454 -5709.44398336 entropy T*S EENTRO = 0.01460893 eigenvalues EBANDS = -565.46726398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22487837 eV energy without entropy = -91.23948730 energy(sigma->0) = -91.22974801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9913119E-03 (-0.2184780E-04) number of electron 49.9999968 magnetization augmentation part 2.0547015 magnetization Broyden mixing: rms(total) = 0.12657E-02 rms(broyden)= 0.12630E-02 rms(prec ) = 0.18723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9671 7.0717 3.3094 2.5089 2.1392 1.0446 1.0446 1.3369 1.1131 1.1131 1.0023 1.0023 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.55388493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48762202 PAW double counting = 5770.52542498 -5709.02874055 entropy T*S EENTRO = 0.01457859 eigenvalues EBANDS = -565.47357980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22586968 eV energy without entropy = -91.24044827 energy(sigma->0) = -91.23072921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3773534E-03 (-0.3718438E-05) number of electron 49.9999968 magnetization augmentation part 2.0546697 magnetization Broyden mixing: rms(total) = 0.14162E-02 rms(broyden)= 0.14161E-02 rms(prec ) = 0.18037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9920 7.2525 3.8533 2.6427 2.2820 1.6683 1.0417 1.0417 1.0742 1.0742 1.0733 1.0733 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.51514358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48528684 PAW double counting = 5770.27400421 -5708.77711367 entropy T*S EENTRO = 0.01457905 eigenvalues EBANDS = -565.51056990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22624704 eV energy without entropy = -91.24082609 energy(sigma->0) = -91.23110672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1407909E-03 (-0.1332152E-05) number of electron 49.9999968 magnetization augmentation part 2.0546632 magnetization Broyden mixing: rms(total) = 0.75982E-03 rms(broyden)= 0.75973E-03 rms(prec ) = 0.97619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0313 7.5669 4.3491 2.5788 2.4867 1.9116 1.1041 1.1041 0.9555 1.0120 1.0120 1.1075 1.1075 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.49538770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48441720 PAW double counting = 5770.15109167 -5708.65403716 entropy T*S EENTRO = 0.01458660 eigenvalues EBANDS = -565.52976845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22638783 eV energy without entropy = -91.24097443 energy(sigma->0) = -91.23125003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.5650639E-04 (-0.2951294E-05) number of electron 49.9999968 magnetization augmentation part 2.0545823 magnetization Broyden mixing: rms(total) = 0.53156E-03 rms(broyden)= 0.53044E-03 rms(prec ) = 0.67452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 7.6479 4.4255 2.5694 2.5694 1.8288 1.1115 1.1115 1.3806 1.0725 1.0725 1.1331 1.1331 0.9450 0.9450 0.8431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.49753214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48497169 PAW double counting = 5770.59182621 -5709.09507954 entropy T*S EENTRO = 0.01459730 eigenvalues EBANDS = -565.52793787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22644433 eV energy without entropy = -91.24104163 energy(sigma->0) = -91.23131010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1629303E-04 (-0.3329445E-06) number of electron 49.9999968 magnetization augmentation part 2.0546030 magnetization Broyden mixing: rms(total) = 0.27680E-03 rms(broyden)= 0.27675E-03 rms(prec ) = 0.34208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0166 7.8405 4.6698 2.8011 2.6570 1.8790 1.8790 1.1321 1.1321 1.1681 1.1681 1.1268 1.1268 0.9706 0.9706 0.9314 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.49863096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48493627 PAW double counting = 5770.45335132 -5708.95656778 entropy T*S EENTRO = 0.01459198 eigenvalues EBANDS = -565.52685146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22646063 eV energy without entropy = -91.24105260 energy(sigma->0) = -91.23132462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.9171081E-05 (-0.3149769E-06) number of electron 49.9999968 magnetization augmentation part 2.0546030 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1053.16755881 -Hartree energ DENC = -3021.49831116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48488515 PAW double counting = 5770.35858039 -5708.86178302 entropy T*S EENTRO = 0.01459021 eigenvalues EBANDS = -565.52714138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22646980 eV energy without entropy = -91.24106000 energy(sigma->0) = -91.23133320 -------------------------------------------------------------------------------------------------------- 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 -79.6735 2 -79.7705 3 -79.6296 4 -79.8283 5 -93.1134 6 -93.1655 7 -93.1875 8 -93.3062 9 -39.6827 10 -39.6632 11 -39.7121 12 -39.6388 13 -39.5756 14 -39.5603 15 -40.2218 16 -39.7843 17 -39.6315 18 -40.2330 E-fermi : -5.6990 XC(G=0): -2.6098 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2872 2.00000 2 -23.7939 2.00000 3 -23.7529 2.00000 4 -23.2265 2.00000 5 -14.2652 2.00000 6 -13.0531 2.00000 7 -13.0198 2.00000 8 -11.0559 2.00000 9 -10.2819 2.00000 10 -9.6292 2.00000 11 -9.3743 2.00000 12 -9.1631 2.00000 13 -9.0878 2.00000 14 -8.9465 2.00000 15 -8.7499 2.00000 16 -8.4676 2.00000 17 -8.1297 2.00000 18 -7.7049 2.00000 19 -7.5968 2.00000 20 -7.1655 2.00000 21 -6.9321 2.00000 22 -6.8522 2.00000 23 -6.2021 2.00216 24 -6.1506 2.00637 25 -5.8602 1.98322 26 0.1810 0.00000 27 0.2827 0.00000 28 0.4905 0.00000 29 0.5672 0.00000 30 0.7228 0.00000 31 1.2627 0.00000 32 1.4214 0.00000 33 1.4820 0.00000 34 1.5092 0.00000 35 1.7655 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2877 2.00000 2 -23.7943 2.00000 3 -23.7535 2.00000 4 -23.2271 2.00000 5 -14.2654 2.00000 6 -13.0534 2.00000 7 -13.0202 2.00000 8 -11.0565 2.00000 9 -10.2802 2.00000 10 -9.6314 2.00000 11 -9.3742 2.00000 12 -9.1643 2.00000 13 -9.0884 2.00000 14 -8.9470 2.00000 15 -8.7497 2.00000 16 -8.4683 2.00000 17 -8.1301 2.00000 18 -7.7057 2.00000 19 -7.5979 2.00000 20 -7.1668 2.00000 21 -6.9332 2.00000 22 -6.8532 2.00000 23 -6.2011 2.00221 24 -6.1473 2.00679 25 -5.8686 2.00277 26 0.2361 0.00000 27 0.3205 0.00000 28 0.5472 0.00000 29 0.6579 0.00000 30 0.7289 0.00000 31 0.8924 0.00000 32 1.4036 0.00000 33 1.4650 0.00000 34 1.6143 0.00000 35 1.7405 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-894.34386 135.62520 107.16641 1182.88155 n-local 14.41112 14.12334 15.53066 0.23587 0.14876 0.06890 augment 7.68172 7.02386 7.81991 0.07660 0.06579 0.84995 Kinetic 750.23578 731.96695 753.28647 1.13989 4.18360 25.72935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.7631181 -2.8563363 -5.5826166 -0.3685562 0.1346882 1.5379500 in kB -7.6313599 -4.5763572 -8.9443418 -0.5904924 0.2157943 2.4640687 external PRESSURE = -7.0506863 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.345E+02 0.185E+03 0.564E+02 0.354E+02 -.201E+03 -.646E+02 -.823E+00 0.163E+02 0.816E+01 0.153E-03 -.295E-03 0.167E-04 -.116E+03 -.409E+02 0.165E+03 0.119E+03 0.422E+02 -.184E+03 -.290E+01 -.126E+01 0.190E+02 -.334E-04 0.390E-03 0.215E-03 0.711E+02 0.522E+02 -.186E+03 -.666E+02 -.568E+02 0.205E+03 -.440E+01 0.448E+01 -.187E+02 -.112E-03 0.345E-03 0.910E-04 0.903E+02 -.159E+03 0.224E+02 -.101E+03 0.171E+03 -.306E+02 0.116E+02 -.119E+02 0.757E+01 0.642E-03 -.790E-04 0.248E-03 0.112E+03 0.141E+03 -.274E+02 -.114E+03 -.143E+03 0.276E+02 0.230E+01 0.243E+01 -.865E-01 -.170E-03 0.163E-04 0.247E-03 -.168E+03 0.774E+02 0.405E+02 0.171E+03 -.787E+02 -.402E+02 -.326E+01 0.114E+01 -.240E+00 0.864E-04 0.274E-03 -.117E-03 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5.87848 -0.030201 0.235868 0.159190 6.03975 2.98456 4.44089 -0.073702 -0.135160 0.103377 2.94600 5.17437 6.69633 -0.319897 -0.190645 0.506738 5.06130 5.98140 4.46988 -0.120693 0.005527 0.339058 3.43059 1.05437 6.85549 -0.004510 -0.076490 -0.001108 2.17977 2.06487 4.97721 0.002739 -0.024962 0.002504 6.58424 2.26307 3.26070 -0.023074 0.085418 0.007339 7.03591 3.05872 5.55186 -0.029182 0.017792 -0.048003 1.44448 5.31670 6.62952 0.382591 0.161402 -0.182566 3.45877 5.71875 8.00442 -0.015436 0.059796 -0.382392 3.22229 8.86645 4.11010 -0.249591 -0.369810 0.996755 4.93967 6.75131 3.19710 -0.453836 -0.053464 0.207968 6.07880 6.64780 5.31927 0.089133 -0.010046 0.137489 3.04892 8.57158 4.81993 0.234081 0.433697 -1.008358 ----------------------------------------------------------------------------------- total drift: -0.014982 -0.021992 0.017478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2264697972 eV energy without entropy= -91.2410600026 energy(sigma->0) = -91.23133320 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.237 2.971 0.005 4.212 3 1.237 2.969 0.005 4.211 4 1.235 2.959 0.005 4.198 5 0.673 0.955 0.304 1.932 6 0.671 0.954 0.304 1.929 7 0.669 0.945 0.303 1.917 8 0.669 0.937 0.289 1.895 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.150 0.001 0.000 0.150 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.153 0.001 0.000 0.154 18 0.150 0.001 0.000 0.151 -------------------------------------------------- tot 9.14 15.67 1.22 26.03 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.962 User time (sec): 158.170 System time (sec): 0.792 Elapsed time (sec): 159.107 Maximum memory used (kb): 880080. Average memory used (kb): N/A Minor page faults: 144924 Major page faults: 0 Voluntary context switches: 3060