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 06:40:12 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 6 1.64 5 1.65 2 0.570 0.452 0.403- 8 1.64 6 1.65 3 0.323 0.349 0.676- 5 1.64 7 1.65 4 0.376 0.579 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.334 0.097 0.671- 5 1.48 10 0.219 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.706 0.299 0.556- 6 1.49 13 0.155 0.543 0.659- 7 1.49 14 0.358 0.568 0.799- 7 1.49 15 0.317 0.912 0.431- 18 0.76 16 0.474 0.674 0.331- 8 1.49 17 0.615 0.667 0.534- 8 1.49 18 0.282 0.858 0.469- 15 0.76 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) 0.472276630 0.215350640 0.493745380 0.570023350 0.451798830 0.403150110 0.322574250 0.349065910 0.676404620 0.375703740 0.578863140 0.543224490 0.333160840 0.214968650 0.581754390 0.606168210 0.296651240 0.445034310 0.300104170 0.512339110 0.673016520 0.511335170 0.596924450 0.452792770 0.334475900 0.096638580 0.671258820 0.218710650 0.211676610 0.486516880 0.659185930 0.228693980 0.324214200 0.705549930 0.298827170 0.556339010 0.155119610 0.542672190 0.659358540 0.357598540 0.567841380 0.798620020 0.316821720 0.912436280 0.430751160 0.474276550 0.673697070 0.331155600 0.614949120 0.666563570 0.534473940 0.282051800 0.857509150 0.469246870 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) 0.47227663 0.21535064 0.49374538 0.57002335 0.45179883 0.40315011 0.32257425 0.34906591 0.67640462 0.37570374 0.57886314 0.54322449 0.33316084 0.21496865 0.58175439 0.60616821 0.29665124 0.44503431 0.30010417 0.51233911 0.67301652 0.51133517 0.59692445 0.45279277 0.33447590 0.09663858 0.67125882 0.21871065 0.21167661 0.48651688 0.65918593 0.22869398 0.32421420 0.70554993 0.29882717 0.55633901 0.15511961 0.54267219 0.65935854 0.35759854 0.56784138 0.79862002 0.31682172 0.91243628 0.43075116 0.47427655 0.67369707 0.33115560 0.61494912 0.66656357 0.53447394 0.28205180 0.85750915 0.46924687 position of ions in cartesian coordinates (Angst): 4.72276630 2.15350640 4.93745380 5.70023350 4.51798830 4.03150110 3.22574250 3.49065910 6.76404620 3.75703740 5.78863140 5.43224490 3.33160840 2.14968650 5.81754390 6.06168210 2.96651240 4.45034310 3.00104170 5.12339110 6.73016520 5.11335170 5.96924450 4.52792770 3.34475900 0.96638580 6.71258820 2.18710650 2.11676610 4.86516880 6.59185930 2.28693980 3.24214200 7.05549930 2.98827170 5.56339010 1.55119610 5.42672190 6.59358540 3.57598540 5.67841380 7.98620020 3.16821720 9.12436280 4.30751160 4.74276550 6.73697070 3.31155600 6.14949120 6.66563570 5.34473940 2.82051800 8.57509150 4.69246870 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4067 (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) : 0.3739748E+03 (-0.1428008E+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 = 1065.72588781 -Hartree energ DENC = -2857.37755910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04052505 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02013987 eigenvalues EBANDS = -267.15903455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.97477707 eV energy without entropy = 373.95463720 energy(sigma->0) = 373.96806378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706889E+03 (-0.3580830E+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 = 1065.72588781 -Hartree energ DENC = -2857.37755910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04052505 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148307 eigenvalues EBANDS = -637.82929591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28585891 eV energy without entropy = 3.28437584 energy(sigma->0) = 3.28536455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000027E+03 (-0.9967377E+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 = 1065.72588781 -Hartree energ DENC = -2857.37755910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04052505 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01431770 eigenvalues EBANDS = -737.84485403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71686458 eV energy without entropy = -96.73118227 energy(sigma->0) = -96.72163714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533489E+01 (-0.4522816E+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 = 1065.72588781 -Hartree energ DENC = -2857.37755910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04052505 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01766536 eigenvalues EBANDS = -742.38169028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25035317 eV energy without entropy = -101.26801853 energy(sigma->0) = -101.25624162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8904719E-01 (-0.8900583E-01) number of electron 49.9999942 magnetization augmentation part 2.7010855 magnetization Broyden mixing: rms(total) = 0.22684E+01 rms(broyden)= 0.22675E+01 rms(prec ) = 0.27718E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -2857.37755910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04052505 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01732323 eigenvalues EBANDS = -742.47039534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33940036 eV energy without entropy = -101.35672359 energy(sigma->0) = -101.34517477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8665885E+01 (-0.3099050E+01) number of electron 49.9999949 magnetization augmentation part 2.1315527 magnetization Broyden mixing: rms(total) = 0.11891E+01 rms(broyden)= 0.11888E+01 rms(prec ) = 0.13213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -2959.34387783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88076515 PAW double counting = 3154.91315500 -3093.30529887 entropy T*S EENTRO = 0.01732108 eigenvalues EBANDS = -637.19661867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67351513 eV energy without entropy = -92.69083621 energy(sigma->0) = -92.67928883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8645926E+00 (-0.1717382E+00) number of electron 49.9999950 magnetization augmentation part 2.0460918 magnetization Broyden mixing: rms(total) = 0.47930E+00 rms(broyden)= 0.47923E+00 rms(prec ) = 0.58285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1141 1.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -2985.59921583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05644318 PAW double counting = 4866.27474531 -4804.78992318 entropy T*S EENTRO = 0.01517209 eigenvalues EBANDS = -612.12718315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80892256 eV energy without entropy = -91.82409465 energy(sigma->0) = -91.81397992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3750312E+00 (-0.5440035E-01) number of electron 49.9999950 magnetization augmentation part 2.0648932 magnetization Broyden mixing: rms(total) = 0.16235E+00 rms(broyden)= 0.16234E+00 rms(prec ) = 0.22108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1946 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3001.16922117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36091376 PAW double counting = 5636.10387420 -5574.63117001 entropy T*S EENTRO = 0.01387706 eigenvalues EBANDS = -597.47320419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43389135 eV energy without entropy = -91.44776841 energy(sigma->0) = -91.43851704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8073598E-01 (-0.1316665E-01) number of electron 49.9999950 magnetization augmentation part 2.0671326 magnetization Broyden mixing: rms(total) = 0.42177E-01 rms(broyden)= 0.42156E-01 rms(prec ) = 0.84816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 2.4295 1.0969 1.0969 1.6703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3016.85470016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36396959 PAW double counting = 5936.81672702 -5875.39696357 entropy T*S EENTRO = 0.01382744 eigenvalues EBANDS = -582.65705469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35315537 eV energy without entropy = -91.36698281 energy(sigma->0) = -91.35776452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8119840E-02 (-0.4382280E-02) number of electron 49.9999950 magnetization augmentation part 2.0565157 magnetization Broyden mixing: rms(total) = 0.29940E-01 rms(broyden)= 0.29928E-01 rms(prec ) = 0.52825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6399 2.4732 2.4732 0.9439 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3026.58248125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74729192 PAW double counting = 5949.88016203 -5888.47573033 entropy T*S EENTRO = 0.01415084 eigenvalues EBANDS = -573.28946775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34503553 eV energy without entropy = -91.35918637 energy(sigma->0) = -91.34975248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4305218E-02 (-0.1159671E-02) number of electron 49.9999950 magnetization augmentation part 2.0632296 magnetization Broyden mixing: rms(total) = 0.13070E-01 rms(broyden)= 0.13063E-01 rms(prec ) = 0.29052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 2.7974 1.9432 1.9432 0.9486 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3027.88089931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66347387 PAW double counting = 5873.19939970 -5811.75020217 entropy T*S EENTRO = 0.01411152 eigenvalues EBANDS = -571.95626336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34934075 eV energy without entropy = -91.36345227 energy(sigma->0) = -91.35404459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3308210E-02 (-0.2891239E-03) number of electron 49.9999950 magnetization augmentation part 2.0639708 magnetization Broyden mixing: rms(total) = 0.10927E-01 rms(broyden)= 0.10926E-01 rms(prec ) = 0.19048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7513 3.4700 2.5287 2.0090 1.1435 1.1435 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3030.85724887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75919205 PAW double counting = 5888.04896888 -5826.59531309 entropy T*S EENTRO = 0.01406595 eigenvalues EBANDS = -569.08335290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35264896 eV energy without entropy = -91.36671491 energy(sigma->0) = -91.35733761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.3406496E-02 (-0.1161249E-03) number of electron 49.9999950 magnetization augmentation part 2.0620507 magnetization Broyden mixing: rms(total) = 0.42918E-02 rms(broyden)= 0.42897E-02 rms(prec ) = 0.89314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 4.2958 2.5374 2.1607 1.3113 0.9436 1.0780 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3032.34605252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77014501 PAW double counting = 5886.75636600 -5825.30287746 entropy T*S EENTRO = 0.01411309 eigenvalues EBANDS = -567.60878858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35605545 eV energy without entropy = -91.37016854 energy(sigma->0) = -91.36075982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3160711E-02 (-0.7119558E-04) number of electron 49.9999950 magnetization augmentation part 2.0609985 magnetization Broyden mixing: rms(total) = 0.39269E-02 rms(broyden)= 0.39241E-02 rms(prec ) = 0.61638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8825 5.3338 2.6577 2.2562 1.4208 0.9242 1.1147 1.1147 1.0600 1.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.05939762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78093004 PAW double counting = 5893.82005378 -5832.36875296 entropy T*S EENTRO = 0.01416065 eigenvalues EBANDS = -566.90724906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35921617 eV energy without entropy = -91.37337682 energy(sigma->0) = -91.36393638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1418225E-02 (-0.1442001E-04) number of electron 49.9999950 magnetization augmentation part 2.0608121 magnetization Broyden mixing: rms(total) = 0.32759E-02 rms(broyden)= 0.32755E-02 rms(prec ) = 0.47380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 6.3270 2.8832 2.3743 1.9527 1.1654 1.1654 0.9413 0.9413 1.0875 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.20002789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78237657 PAW double counting = 5894.36845148 -5832.91778173 entropy T*S EENTRO = 0.01413550 eigenvalues EBANDS = -566.76882733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36063439 eV energy without entropy = -91.37476989 energy(sigma->0) = -91.36534622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1467470E-02 (-0.3243675E-04) number of electron 49.9999950 magnetization augmentation part 2.0620100 magnetization Broyden mixing: rms(total) = 0.17363E-02 rms(broyden)= 0.17340E-02 rms(prec ) = 0.25002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0345 6.8958 3.2543 2.5723 2.0109 1.3417 1.1517 1.1517 0.9421 0.9421 1.0587 1.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.08742976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76931593 PAW double counting = 5888.80118184 -5827.34803777 entropy T*S EENTRO = 0.01411755 eigenvalues EBANDS = -566.87228865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36210186 eV energy without entropy = -91.37621941 energy(sigma->0) = -91.36680771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4472139E-03 (-0.7142719E-05) number of electron 49.9999950 magnetization augmentation part 2.0619987 magnetization Broyden mixing: rms(total) = 0.12085E-02 rms(broyden)= 0.12080E-02 rms(prec ) = 0.15658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0532 7.0004 3.6849 2.7275 2.3243 1.7570 1.0688 1.0688 1.0930 1.0930 0.9152 0.9527 0.9527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.09867536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76958485 PAW double counting = 5889.21872957 -5827.76604223 entropy T*S EENTRO = 0.01413753 eigenvalues EBANDS = -566.86132244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36254907 eV energy without entropy = -91.37668661 energy(sigma->0) = -91.36726159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2319092E-03 (-0.3836100E-05) number of electron 49.9999950 magnetization augmentation part 2.0618392 magnetization Broyden mixing: rms(total) = 0.92442E-03 rms(broyden)= 0.92416E-03 rms(prec ) = 0.11285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0677 7.3741 4.2620 2.7079 2.4176 1.8250 1.1730 1.1730 1.0995 1.0995 0.9234 0.8975 0.9635 0.9635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.07341916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76860894 PAW double counting = 5889.05320905 -5827.60064988 entropy T*S EENTRO = 0.01413852 eigenvalues EBANDS = -566.88570747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36278098 eV energy without entropy = -91.37691950 energy(sigma->0) = -91.36749382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4021061E-04 (-0.7540059E-06) number of electron 49.9999950 magnetization augmentation part 2.0616668 magnetization Broyden mixing: rms(total) = 0.41422E-03 rms(broyden)= 0.41401E-03 rms(prec ) = 0.54887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0402 7.5455 4.3584 2.7475 2.3984 1.8418 1.0463 1.0463 1.2060 1.2060 1.1240 1.1240 0.9644 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.08382500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76946914 PAW double counting = 5890.01958810 -5828.56737565 entropy T*S EENTRO = 0.01413510 eigenvalues EBANDS = -566.87585189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36282119 eV energy without entropy = -91.37695630 energy(sigma->0) = -91.36753290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3047970E-04 (-0.7964411E-06) number of electron 49.9999950 magnetization augmentation part 2.0617295 magnetization Broyden mixing: rms(total) = 0.21950E-03 rms(broyden)= 0.21902E-03 rms(prec ) = 0.29469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.8020 4.5815 2.6022 2.6022 1.9066 1.0302 1.0302 1.4459 1.1720 1.1720 1.1444 1.1444 0.9004 0.9062 0.9062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.07430527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76906890 PAW double counting = 5889.97140963 -5828.51908993 entropy T*S EENTRO = 0.01413067 eigenvalues EBANDS = -566.88510468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36285167 eV energy without entropy = -91.37698235 energy(sigma->0) = -91.36756190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1108825E-04 (-0.2058621E-06) number of electron 49.9999950 magnetization augmentation part 2.0617159 magnetization Broyden mixing: rms(total) = 0.23969E-03 rms(broyden)= 0.23966E-03 rms(prec ) = 0.30643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0041 7.9039 4.6712 2.6963 2.6531 1.9077 1.9077 1.0676 1.0676 1.1272 1.1272 0.9325 0.9325 1.0091 1.0091 1.0266 1.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.07701804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76926288 PAW double counting = 5890.16499447 -5828.71278335 entropy T*S EENTRO = 0.01413129 eigenvalues EBANDS = -566.88248902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36286276 eV energy without entropy = -91.37699406 energy(sigma->0) = -91.36757319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4854136E-05 (-0.6034891E-07) number of electron 49.9999950 magnetization augmentation part 2.0617159 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.72588781 -Hartree energ DENC = -3033.07688163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76922644 PAW double counting = 5890.26248761 -5828.81029805 entropy T*S EENTRO = 0.01413220 eigenvalues EBANDS = -566.88257321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36286762 eV energy without entropy = -91.37699982 energy(sigma->0) = -91.36757835 -------------------------------------------------------------------------------------------------------- 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 -79.7018 2 -79.6987 3 -79.7417 4 -79.7700 5 -93.1513 6 -93.1410 7 -93.1957 8 -93.1333 9 -39.6875 10 -39.6610 11 -39.6851 12 -39.6363 13 -39.7191 14 -39.7182 15 -40.3927 16 -39.6455 17 -39.6422 18 -40.3960 E-fermi : -5.7129 XC(G=0): -2.6024 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3259 2.00000 2 -23.8092 2.00000 3 -23.7936 2.00000 4 -23.2548 2.00000 5 -14.3048 2.00000 6 -13.1160 2.00000 7 -13.0219 2.00000 8 -11.0830 2.00000 9 -10.2682 2.00000 10 -9.6518 2.00000 11 -9.3828 2.00000 12 -9.1833 2.00000 13 -9.1127 2.00000 14 -9.0508 2.00000 15 -8.8075 2.00000 16 -8.5132 2.00000 17 -8.1289 2.00000 18 -7.6802 2.00000 19 -7.6315 2.00000 20 -7.1868 2.00000 21 -6.9806 2.00000 22 -6.8731 2.00000 23 -6.2145 2.00223 24 -6.1763 2.00504 25 -5.8758 1.98740 26 0.1703 0.00000 27 0.3910 0.00000 28 0.5181 0.00000 29 0.5742 0.00000 30 0.7463 0.00000 31 1.2933 0.00000 32 1.3998 0.00000 33 1.4956 0.00000 34 1.5846 0.00000 35 1.7776 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3264 2.00000 2 -23.8096 2.00000 3 -23.7940 2.00000 4 -23.2554 2.00000 5 -14.3050 2.00000 6 -13.1165 2.00000 7 -13.0221 2.00000 8 -11.0836 2.00000 9 -10.2665 2.00000 10 -9.6541 2.00000 11 -9.3825 2.00000 12 -9.1846 2.00000 13 -9.1133 2.00000 14 -9.0512 2.00000 15 -8.8078 2.00000 16 -8.5136 2.00000 17 -8.1297 2.00000 18 -7.6806 2.00000 19 -7.6326 2.00000 20 -7.1880 2.00000 21 -6.9813 2.00000 22 -6.8741 2.00000 23 -6.2110 2.00242 24 -6.1773 2.00494 25 -5.8829 2.00353 26 0.2964 0.00000 27 0.3379 0.00000 28 0.5630 0.00000 29 0.6847 0.00000 30 0.7248 0.00000 31 0.9595 0.00000 32 1.3984 0.00000 33 1.5531 0.00000 34 1.6765 0.00000 35 1.6926 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3628676165 eV energy without entropy= -91.3769998159 energy(sigma->0) = -91.36757835 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.235 2.978 0.005 4.218 5 0.673 0.955 0.304 1.932 6 0.671 0.955 0.306 1.932 7 0.672 0.954 0.304 1.931 8 0.672 0.957 0.308 1.937 9 0.152 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.257 User time (sec): 158.361 System time (sec): 0.896 Elapsed time (sec): 159.536 Maximum memory used (kb): 890044. Average memory used (kb): N/A Minor page faults: 136573 Major page faults: 0 Voluntary context switches: 4073