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 03:40:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.473 0.232 0.483- 6 1.63 5 1.65 2 0.571 0.474 0.441- 8 1.61 6 1.63 3 0.306 0.354 0.664- 7 1.63 5 1.65 4 0.332 0.571 0.511- 7 1.66 8 1.70 5 0.332 0.222 0.568- 10 1.49 9 1.49 1 1.65 3 1.65 6 0.609 0.317 0.451- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.283 0.516 0.659- 14 1.48 13 1.51 3 1.63 4 1.66 8 0.485 0.611 0.446- 16 1.48 17 1.51 2 1.61 4 1.70 9 0.335 0.106 0.662- 5 1.49 10 0.224 0.212 0.467- 5 1.49 11 0.662 0.280 0.318- 6 1.48 12 0.706 0.303 0.562- 6 1.48 13 0.140 0.539 0.699- 7 1.51 14 0.372 0.587 0.754- 7 1.48 15 0.396 0.815 0.509- 18 0.77 16 0.472 0.659 0.307- 8 1.48 17 0.582 0.700 0.521- 8 1.51 18 0.331 0.774 0.510- 15 0.77 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) 0.472554890 0.232378380 0.482867640 0.571182000 0.474461880 0.440576580 0.305611080 0.354268950 0.663685680 0.332059780 0.571178900 0.510761050 0.332312910 0.222190770 0.568471190 0.608913360 0.316553620 0.450955580 0.283124840 0.516121380 0.659284750 0.484871570 0.610715210 0.446325170 0.334795410 0.105964770 0.662059150 0.224026280 0.211981020 0.466536670 0.662130780 0.279845260 0.317602400 0.705802490 0.302763350 0.562403350 0.139558670 0.539075370 0.698578360 0.372147030 0.586796430 0.754113090 0.396172860 0.814879970 0.509135280 0.471872730 0.659132430 0.306623420 0.581759480 0.699728300 0.521039660 0.331189780 0.774481840 0.510039000 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) 0.47255489 0.23237838 0.48286764 0.57118200 0.47446188 0.44057658 0.30561108 0.35426895 0.66368568 0.33205978 0.57117890 0.51076105 0.33231291 0.22219077 0.56847119 0.60891336 0.31655362 0.45095558 0.28312484 0.51612138 0.65928475 0.48487157 0.61071521 0.44632517 0.33479541 0.10596477 0.66205915 0.22402628 0.21198102 0.46653667 0.66213078 0.27984526 0.31760240 0.70580249 0.30276335 0.56240335 0.13955867 0.53907537 0.69857836 0.37214703 0.58679643 0.75411309 0.39617286 0.81487997 0.50913528 0.47187273 0.65913243 0.30662342 0.58175948 0.69972830 0.52103966 0.33118978 0.77448184 0.51003900 position of ions in cartesian coordinates (Angst): 4.72554890 2.32378380 4.82867640 5.71182000 4.74461880 4.40576580 3.05611080 3.54268950 6.63685680 3.32059780 5.71178900 5.10761050 3.32312910 2.22190770 5.68471190 6.08913360 3.16553620 4.50955580 2.83124840 5.16121380 6.59284750 4.84871570 6.10715210 4.46325170 3.34795410 1.05964770 6.62059150 2.24026280 2.11981020 4.66536670 6.62130780 2.79845260 3.17602400 7.05802490 3.02763350 5.62403350 1.39558670 5.39075370 6.98578360 3.72147030 5.86796430 7.54113090 3.96172860 8.14879970 5.09135280 4.71872730 6.59132430 3.06623420 5.81759480 6.99728300 5.21039660 3.31189780 7.74481840 5.10039000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4065 (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 : 640 total energy-change (2. order) : 0.3718672E+03 (-0.1434766E+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 = 1147.31246960 -Hartree energ DENC = -2937.53736440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49301023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02033215 eigenvalues EBANDS = -271.10537006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.86723121 eV energy without entropy = 371.88756337 energy(sigma->0) = 371.87400860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3680949E+03 (-0.3563208E+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 = 1147.31246960 -Hartree energ DENC = -2937.53736440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49301023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00386779 eigenvalues EBANDS = -639.22449796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.77230325 eV energy without entropy = 3.76843546 energy(sigma->0) = 3.77101399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.9980793E+02 (-0.9948170E+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 = 1147.31246960 -Hartree energ DENC = -2937.53736440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49301023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01820997 eigenvalues EBANDS = -739.04677305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03562966 eV energy without entropy = -96.05383962 energy(sigma->0) = -96.04169965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4452172E+01 (-0.4440507E+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 = 1147.31246960 -Hartree energ DENC = -2937.53736440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49301023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02653611 eigenvalues EBANDS = -743.50727129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.48780175 eV energy without entropy = -100.51433787 energy(sigma->0) = -100.49664713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8704139E-01 (-0.8699388E-01) number of electron 50.0000044 magnetization augmentation part 2.6997376 magnetization Broyden mixing: rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01 rms(prec ) = 0.27686E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -2937.53736440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49301023 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02620750 eigenvalues EBANDS = -743.59398407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.57484314 eV energy without entropy = -100.60105064 energy(sigma->0) = -100.58357898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8615882E+01 (-0.3077610E+01) number of electron 50.0000037 magnetization augmentation part 2.1353461 magnetization Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11867E+01 rms(prec ) = 0.13177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 1.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3039.72733139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.22416470 PAW double counting = 3152.94539279 -3091.32989735 entropy T*S EENTRO = 0.02369779 eigenvalues EBANDS = -638.04260846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.95896113 eV energy without entropy = -91.98265892 energy(sigma->0) = -91.96686039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8274557E+00 (-0.1755127E+00) number of electron 50.0000037 magnetization augmentation part 2.0437365 magnetization Broyden mixing: rms(total) = 0.48129E+00 rms(broyden)= 0.48121E+00 rms(prec ) = 0.58626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 1.1231 1.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3066.91762399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35919967 PAW double counting = 4871.35129819 -4809.86700795 entropy T*S EENTRO = 0.02040302 eigenvalues EBANDS = -612.02539515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13150542 eV energy without entropy = -91.15190844 energy(sigma->0) = -91.13830642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3766893E+00 (-0.5330362E-01) number of electron 50.0000037 magnetization augmentation part 2.0649963 magnetization Broyden mixing: rms(total) = 0.16967E+00 rms(broyden)= 0.16966E+00 rms(prec ) = 0.23097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.1910 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3082.38499718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58706437 PAW double counting = 5605.93575472 -5544.45353110 entropy T*S EENTRO = 0.01760379 eigenvalues EBANDS = -597.40433147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75481609 eV energy without entropy = -90.77241987 energy(sigma->0) = -90.76068402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9172553E-01 (-0.1332914E-01) number of electron 50.0000037 magnetization augmentation part 2.0664472 magnetization Broyden mixing: rms(total) = 0.42370E-01 rms(broyden)= 0.42346E-01 rms(prec ) = 0.86999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 2.3756 1.0915 1.0915 1.5360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3098.92842676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61017487 PAW double counting = 5913.89277274 -5852.46655200 entropy T*S EENTRO = 0.01625848 eigenvalues EBANDS = -581.73493868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66309056 eV energy without entropy = -90.67934903 energy(sigma->0) = -90.66851005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9850587E-02 (-0.3500254E-02) number of electron 50.0000036 magnetization augmentation part 2.0581496 magnetization Broyden mixing: rms(total) = 0.27950E-01 rms(broyden)= 0.27940E-01 rms(prec ) = 0.54016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 2.4901 2.4901 0.9472 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3107.84081018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95583034 PAW double counting = 5926.68168427 -5865.26582096 entropy T*S EENTRO = 0.01583039 eigenvalues EBANDS = -573.14757462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65323997 eV energy without entropy = -90.66907036 energy(sigma->0) = -90.65851677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3866655E-02 (-0.8423249E-03) number of electron 50.0000037 magnetization augmentation part 2.0628605 magnetization Broyden mixing: rms(total) = 0.13598E-01 rms(broyden)= 0.13592E-01 rms(prec ) = 0.29900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 2.6672 2.1608 0.9805 1.3710 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3110.73896039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93640890 PAW double counting = 5850.67061745 -5789.21434011 entropy T*S EENTRO = 0.01570800 eigenvalues EBANDS = -570.27416127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65710662 eV energy without entropy = -90.67281463 energy(sigma->0) = -90.66234263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2725273E-02 (-0.1790587E-03) number of electron 50.0000037 magnetization augmentation part 2.0619561 magnetization Broyden mixing: rms(total) = 0.85614E-02 rms(broyden)= 0.85605E-02 rms(prec ) = 0.19732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 3.4768 2.5385 1.9892 1.1255 1.1255 0.9884 0.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3113.15307509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01708331 PAW double counting = 5867.35228484 -5805.89529922 entropy T*S EENTRO = 0.01553631 eigenvalues EBANDS = -567.94398283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65983190 eV energy without entropy = -90.67536821 energy(sigma->0) = -90.66501067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.4163910E-02 (-0.1715650E-03) number of electron 50.0000037 magnetization augmentation part 2.0626233 magnetization Broyden mixing: rms(total) = 0.67646E-02 rms(broyden)= 0.67628E-02 rms(prec ) = 0.11523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 3.6132 2.4666 2.1502 0.9283 1.0932 1.0932 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3114.96015573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02259645 PAW double counting = 5857.55171544 -5796.08554352 entropy T*S EENTRO = 0.01540428 eigenvalues EBANDS = -566.15563352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66399581 eV energy without entropy = -90.67940009 energy(sigma->0) = -90.66913057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2532410E-02 (-0.6566461E-04) number of electron 50.0000037 magnetization augmentation part 2.0614990 magnetization Broyden mixing: rms(total) = 0.28006E-02 rms(broyden)= 0.27973E-02 rms(prec ) = 0.64522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8431 5.1087 2.6537 2.2722 1.1179 1.1179 0.9099 1.1762 1.1159 1.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.61282347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03806603 PAW double counting = 5865.22380071 -5803.76161126 entropy T*S EENTRO = 0.01554932 eigenvalues EBANDS = -565.51713033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66652822 eV energy without entropy = -90.68207754 energy(sigma->0) = -90.67171132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2481363E-02 (-0.3411564E-04) number of electron 50.0000037 magnetization augmentation part 2.0609826 magnetization Broyden mixing: rms(total) = 0.34761E-02 rms(broyden)= 0.34751E-02 rms(prec ) = 0.51673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 5.7931 2.7160 2.3287 1.7800 1.1014 1.1014 0.9200 0.9200 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3116.00796235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04017538 PAW double counting = 5868.55914386 -5807.09846660 entropy T*S EENTRO = 0.01559364 eigenvalues EBANDS = -565.12511430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.66900958 eV energy without entropy = -90.68460322 energy(sigma->0) = -90.67420746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1420332E-02 (-0.2009976E-04) number of electron 50.0000037 magnetization augmentation part 2.0610968 magnetization Broyden mixing: rms(total) = 0.17666E-02 rms(broyden)= 0.17657E-02 rms(prec ) = 0.27637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 6.8206 3.1881 2.5593 2.0237 1.0646 1.0646 1.1581 1.1581 1.1935 0.8936 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3116.03323846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03534887 PAW double counting = 5867.24169857 -5805.78090139 entropy T*S EENTRO = 0.01555599 eigenvalues EBANDS = -565.09651429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67042991 eV energy without entropy = -90.68598591 energy(sigma->0) = -90.67561524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.8032607E-03 (-0.1437841E-04) number of electron 50.0000037 magnetization augmentation part 2.0617790 magnetization Broyden mixing: rms(total) = 0.14988E-02 rms(broyden)= 0.14978E-02 rms(prec ) = 0.19672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9856 7.0405 3.4469 2.5458 2.1187 1.0552 1.0552 1.3886 1.1372 1.1372 0.9224 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.92291845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02735077 PAW double counting = 5864.93779325 -5803.47530159 entropy T*S EENTRO = 0.01557663 eigenvalues EBANDS = -565.20135457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67123317 eV energy without entropy = -90.68680980 energy(sigma->0) = -90.67642538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2106209E-03 (-0.2812501E-05) number of electron 50.0000037 magnetization augmentation part 2.0616654 magnetization Broyden mixing: rms(total) = 0.60303E-03 rms(broyden)= 0.60271E-03 rms(prec ) = 0.81719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0659 7.4743 4.0801 2.5732 2.5732 1.7432 1.0797 1.0797 1.1515 1.1515 1.0579 1.0579 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.93091313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02792582 PAW double counting = 5864.91809082 -5803.45592223 entropy T*S EENTRO = 0.01559727 eigenvalues EBANDS = -565.19384314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67144379 eV energy without entropy = -90.68704106 energy(sigma->0) = -90.67664288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.1469100E-03 (-0.2338856E-05) number of electron 50.0000037 magnetization augmentation part 2.0615200 magnetization Broyden mixing: rms(total) = 0.42582E-03 rms(broyden)= 0.42557E-03 rms(prec ) = 0.56333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0220 7.6175 4.3036 2.5574 2.5574 1.8379 1.1046 1.1046 1.1262 1.1262 1.0330 1.0330 1.0512 0.8761 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.91184334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02753953 PAW double counting = 5865.19670777 -5803.73444691 entropy T*S EENTRO = 0.01559858 eigenvalues EBANDS = -565.21276712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67159070 eV energy without entropy = -90.68718928 energy(sigma->0) = -90.67679023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2255817E-04 (-0.2678207E-06) number of electron 50.0000037 magnetization augmentation part 2.0615053 magnetization Broyden mixing: rms(total) = 0.16723E-03 rms(broyden)= 0.16714E-03 rms(prec ) = 0.24753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0882 7.7909 4.7143 2.7406 2.7406 1.9301 1.7781 1.1102 1.1102 1.1761 1.1761 1.1340 1.1340 0.9035 0.9544 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.91055051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02766482 PAW double counting = 5865.35941114 -5803.89717544 entropy T*S EENTRO = 0.01559345 eigenvalues EBANDS = -565.21417752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67161326 eV energy without entropy = -90.68720672 energy(sigma->0) = -90.67681108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.2653669E-04 (-0.7263799E-06) number of electron 50.0000037 magnetization augmentation part 2.0615121 magnetization Broyden mixing: rms(total) = 0.32236E-03 rms(broyden)= 0.32215E-03 rms(prec ) = 0.41223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0360 7.8601 4.8702 2.8859 2.5879 1.9598 1.9598 1.1430 1.1430 1.0862 1.0862 1.1221 1.1221 0.9209 0.9209 0.9539 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.91283877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02776419 PAW double counting = 5865.27218309 -5803.80997272 entropy T*S EENTRO = 0.01559162 eigenvalues EBANDS = -565.21198801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67163980 eV energy without entropy = -90.68723142 energy(sigma->0) = -90.67683701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1356719E-05 (-0.1058071E-06) number of electron 50.0000037 magnetization augmentation part 2.0615121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.31246960 -Hartree energ DENC = -3115.91659839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02793531 PAW double counting = 5865.40550475 -5803.94334733 entropy T*S EENTRO = 0.01559526 eigenvalues EBANDS = -565.20835155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67164116 eV energy without entropy = -90.68723642 energy(sigma->0) = -90.67683958 -------------------------------------------------------------------------------------------------------- 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 -79.6994 2 -79.5558 3 -79.6868 4 -79.6078 5 -93.1522 6 -93.0574 7 -93.1660 8 -93.2067 9 -39.6677 10 -39.5719 11 -39.6947 12 -39.6911 13 -39.7812 14 -39.6415 15 -40.7032 16 -39.7061 17 -39.5382 18 -40.8711 E-fermi : -5.6551 XC(G=0): -2.5645 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2945 2.00000 2 -23.7792 2.00000 3 -23.6955 2.00000 4 -23.1524 2.00000 5 -14.2658 2.00000 6 -13.1530 2.00000 7 -12.8914 2.00000 8 -11.1094 2.00000 9 -10.7234 2.00000 10 -9.7348 2.00000 11 -9.5854 2.00000 12 -9.3069 2.00000 13 -9.1883 2.00000 14 -8.8078 2.00000 15 -8.6675 2.00000 16 -8.3728 2.00000 17 -8.1480 2.00000 18 -7.5272 2.00000 19 -7.4174 2.00000 20 -7.1447 2.00000 21 -7.0507 2.00000 22 -6.4834 2.00000 23 -6.2035 2.00073 24 -6.0711 2.01222 25 -5.8140 1.97746 26 0.1400 0.00000 27 0.1943 0.00000 28 0.3899 0.00000 29 0.6431 0.00000 30 0.8515 0.00000 31 1.3501 0.00000 32 1.4438 0.00000 33 1.4801 0.00000 34 1.5818 0.00000 35 1.6055 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2948 2.00000 2 -23.7797 2.00000 3 -23.6959 2.00000 4 -23.1530 2.00000 5 -14.2660 2.00000 6 -13.1533 2.00000 7 -12.8919 2.00000 8 -11.1099 2.00000 9 -10.7234 2.00000 10 -9.7331 2.00000 11 -9.5866 2.00000 12 -9.3101 2.00000 13 -9.1886 2.00000 14 -8.8079 2.00000 15 -8.6671 2.00000 16 -8.3730 2.00000 17 -8.1485 2.00000 18 -7.5281 2.00000 19 -7.4189 2.00000 20 -7.1451 2.00000 21 -7.0522 2.00000 22 -6.4845 2.00000 23 -6.2033 2.00074 24 -6.0716 2.01213 25 -5.8176 1.98643 26 0.1741 0.00000 27 0.3418 0.00000 28 0.3839 0.00000 29 0.6873 0.00000 30 0.7866 0.00000 31 1.1078 0.00000 32 1.4064 0.00000 33 1.5097 0.00000 34 1.5866 0.00000 35 1.7188 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-0.05122 -0.00232 -0.54299 Local -1874.72395 -3512.97585 -601.29054 135.88337 145.81914 1086.24632 n-local 14.75673 13.66295 15.55249 0.60535 -0.38651 -0.33929 augment 7.33655 7.13571 8.03569 -0.01861 0.04697 0.72312 Kinetic 741.92021 736.93571 764.43465 -2.33723 1.58861 20.93800 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.3468772 2.1251537 -3.7311878 -2.2894317 0.2307994 1.6516925 in kB -8.5666454 3.4048732 -5.9780246 -3.6680755 0.3697816 2.6463043 external PRESSURE = -3.7132656 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6716411560 eV energy without entropy= -90.6872364164 energy(sigma->0) = -90.67683958 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.219 2 1.233 3.003 0.004 4.241 3 1.237 2.974 0.005 4.216 4 1.241 2.943 0.006 4.189 5 0.671 0.948 0.302 1.921 6 0.674 0.967 0.319 1.960 7 0.673 0.957 0.303 1.934 8 0.671 0.935 0.297 1.903 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.149 0.001 0.000 0.150 14 0.154 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.066 User time (sec): 157.226 System time (sec): 0.840 Elapsed time (sec): 158.262 Maximum memory used (kb): 888832. Average memory used (kb): N/A Minor page faults: 163731 Major page faults: 0 Voluntary context switches: 2613