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 09:20:21 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 0.482 0.205 0.503- 6 1.64 5 1.65 2 0.575 0.451 0.432- 8 1.64 6 1.64 3 0.315 0.356 0.659- 7 1.64 5 1.65 4 0.350 0.580 0.507- 7 1.65 8 1.65 5 0.339 0.210 0.586- 10 1.49 9 1.49 1 1.65 3 1.65 6 0.612 0.293 0.455- 12 1.48 11 1.48 2 1.64 1 1.64 7 0.289 0.518 0.647- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.497 0.594 0.431- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.341 0.109 0.696- 5 1.49 10 0.231 0.184 0.487- 5 1.49 11 0.662 0.240 0.326- 6 1.48 12 0.713 0.282 0.562- 6 1.48 13 0.142 0.541 0.650- 7 1.49 14 0.359 0.585 0.760- 7 1.49 15 0.338 0.919 0.491- 18 0.75 16 0.471 0.637 0.292- 8 1.48 17 0.584 0.693 0.501- 8 1.49 18 0.309 0.877 0.546- 15 0.75 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) 0.481511170 0.204660130 0.503028550 0.574996870 0.450545260 0.432026520 0.315326450 0.356200530 0.658860890 0.350242900 0.579946620 0.506928180 0.339148310 0.209774370 0.586074330 0.611682100 0.292578750 0.454968850 0.289479090 0.517653960 0.646996860 0.496686590 0.594201890 0.431420100 0.341383080 0.109428340 0.696007850 0.230813390 0.184401490 0.487352920 0.662158470 0.239762660 0.326223390 0.713477490 0.281936860 0.561749560 0.142477080 0.540646270 0.649925410 0.359188310 0.585362210 0.760141110 0.338196230 0.918715990 0.490758770 0.470790090 0.636634330 0.291640920 0.583968900 0.692950530 0.501307010 0.308559270 0.877117670 0.545646480 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) 0.48151117 0.20466013 0.50302855 0.57499687 0.45054526 0.43202652 0.31532645 0.35620053 0.65886089 0.35024290 0.57994662 0.50692818 0.33914831 0.20977437 0.58607433 0.61168210 0.29257875 0.45496885 0.28947909 0.51765396 0.64699686 0.49668659 0.59420189 0.43142010 0.34138308 0.10942834 0.69600785 0.23081339 0.18440149 0.48735292 0.66215847 0.23976266 0.32622339 0.71347749 0.28193686 0.56174956 0.14247708 0.54064627 0.64992541 0.35918831 0.58536221 0.76014111 0.33819623 0.91871599 0.49075877 0.47079009 0.63663433 0.29164092 0.58396890 0.69295053 0.50130701 0.30855927 0.87711767 0.54564648 position of ions in cartesian coordinates (Angst): 4.81511170 2.04660130 5.03028550 5.74996870 4.50545260 4.32026520 3.15326450 3.56200530 6.58860890 3.50242900 5.79946620 5.06928180 3.39148310 2.09774370 5.86074330 6.11682100 2.92578750 4.54968850 2.89479090 5.17653960 6.46996860 4.96686590 5.94201890 4.31420100 3.41383080 1.09428340 6.96007850 2.30813390 1.84401490 4.87352920 6.62158470 2.39762660 3.26223390 7.13477490 2.81936860 5.61749560 1.42477080 5.40646270 6.49925410 3.59188310 5.85362210 7.60141110 3.38196230 9.18715990 4.90758770 4.70790090 6.36634330 2.91640920 5.83968900 6.92950530 5.01307010 3.08559270 8.77117670 5.45646480 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4062 (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) : 0.3747140E+03 (-0.1428450E+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 = 1080.88576812 -Hartree energ DENC = -2872.48902988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08790786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01124713 eigenvalues EBANDS = -266.50674030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.71397092 eV energy without entropy = 374.70272379 energy(sigma->0) = 374.71022188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3700688E+03 (-0.3589070E+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 = 1080.88576812 -Hartree energ DENC = -2872.48902988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08790786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00207389 eigenvalues EBANDS = -636.56632200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.64521599 eV energy without entropy = 4.64314209 energy(sigma->0) = 4.64452469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1008751E+03 (-0.1005605E+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 = 1080.88576812 -Hartree energ DENC = -2872.48902988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08790786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01396233 eigenvalues EBANDS = -737.45326803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.22984161 eV energy without entropy = -96.24380394 energy(sigma->0) = -96.23449572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4940877E+01 (-0.4928207E+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 = 1080.88576812 -Hartree energ DENC = -2872.48902988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08790786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01694055 eigenvalues EBANDS = -742.39712287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17071822 eV energy without entropy = -101.18765878 energy(sigma->0) = -101.17636507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9902305E-01 (-0.9897699E-01) number of electron 50.0000012 magnetization augmentation part 2.7010738 magnetization Broyden mixing: rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.27693E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -2872.48902988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08790786 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01668969 eigenvalues EBANDS = -742.49589505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26974127 eV energy without entropy = -101.28643096 energy(sigma->0) = -101.27530450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8646672E+01 (-0.3092663E+01) number of electron 50.0000013 magnetization augmentation part 2.1334461 magnetization Broyden mixing: rms(total) = 0.11851E+01 rms(broyden)= 0.11848E+01 rms(prec ) = 0.13177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -2974.17446300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91208498 PAW double counting = 3151.83163052 -3090.22174023 entropy T*S EENTRO = 0.01839681 eigenvalues EBANDS = -637.50989763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62306924 eV energy without entropy = -92.64146605 energy(sigma->0) = -92.62920151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8651964E+00 (-0.1707943E+00) number of electron 50.0000013 magnetization augmentation part 2.0476555 magnetization Broyden mixing: rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.58322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.1147 1.4460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3000.51560903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08917506 PAW double counting = 4856.36793518 -4794.88598370 entropy T*S EENTRO = 0.01582636 eigenvalues EBANDS = -612.35013605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75787287 eV energy without entropy = -91.77369924 energy(sigma->0) = -91.76314833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3774002E+00 (-0.5519972E-01) number of electron 50.0000013 magnetization augmentation part 2.0669823 magnetization Broyden mixing: rms(total) = 0.16052E+00 rms(broyden)= 0.16051E+00 rms(prec ) = 0.21980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.1887 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3016.14905678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39615656 PAW double counting = 5628.38610957 -5566.91698389 entropy T*S EENTRO = 0.01404274 eigenvalues EBANDS = -597.63166015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38047263 eV energy without entropy = -91.39451537 energy(sigma->0) = -91.38515354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8209496E-01 (-0.1265466E-01) number of electron 50.0000012 magnetization augmentation part 2.0682744 magnetization Broyden mixing: rms(total) = 0.42124E-01 rms(broyden)= 0.42104E-01 rms(prec ) = 0.85487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 2.4591 1.0945 1.0945 1.6897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3031.84826932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39227656 PAW double counting = 5920.20918815 -5858.79597888 entropy T*S EENTRO = 0.01388949 eigenvalues EBANDS = -582.79040297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29837767 eV energy without entropy = -91.31226716 energy(sigma->0) = -91.30300750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9232903E-02 (-0.4355378E-02) number of electron 50.0000012 magnetization augmentation part 2.0583431 magnetization Broyden mixing: rms(total) = 0.29647E-01 rms(broyden)= 0.29636E-01 rms(prec ) = 0.52731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6564 2.4992 2.4992 0.9584 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3041.86732519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78535559 PAW double counting = 5936.83114558 -5875.43053173 entropy T*S EENTRO = 0.01422208 eigenvalues EBANDS = -573.14293041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28914476 eV energy without entropy = -91.30336684 energy(sigma->0) = -91.29388546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4994514E-02 (-0.1299217E-02) number of electron 50.0000012 magnetization augmentation part 2.0658667 magnetization Broyden mixing: rms(total) = 0.15331E-01 rms(broyden)= 0.15323E-01 rms(prec ) = 0.30393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 2.8600 2.0154 2.0154 0.9458 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3043.09324709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68304446 PAW double counting = 5851.37771359 -5789.92896793 entropy T*S EENTRO = 0.01422101 eigenvalues EBANDS = -571.86782263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29413928 eV energy without entropy = -91.30836029 energy(sigma->0) = -91.29887961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3087498E-02 (-0.2966544E-03) number of electron 50.0000012 magnetization augmentation part 2.0655550 magnetization Broyden mixing: rms(total) = 0.10438E-01 rms(broyden)= 0.10437E-01 rms(prec ) = 0.18484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 3.8609 2.5422 2.1417 1.1630 1.1630 0.9379 1.0617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3046.29684223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79473978 PAW double counting = 5875.50239256 -5814.05273261 entropy T*S EENTRO = 0.01418931 eigenvalues EBANDS = -568.77989291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29722678 eV energy without entropy = -91.31141609 energy(sigma->0) = -91.30195655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3952924E-02 (-0.2194528E-03) number of electron 50.0000012 magnetization augmentation part 2.0622648 magnetization Broyden mixing: rms(total) = 0.52748E-02 rms(broyden)= 0.52699E-02 rms(prec ) = 0.91225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8557 4.2879 2.4559 2.2498 1.5167 0.9544 1.0672 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.09059518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81771451 PAW double counting = 5877.53291654 -5816.08609181 entropy T*S EENTRO = 0.01425867 eigenvalues EBANDS = -567.01030174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30117970 eV energy without entropy = -91.31543837 energy(sigma->0) = -91.30593259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3457732E-02 (-0.8888826E-04) number of electron 50.0000012 magnetization augmentation part 2.0640805 magnetization Broyden mixing: rms(total) = 0.30360E-02 rms(broyden)= 0.30333E-02 rms(prec ) = 0.51580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9755 5.7572 2.6933 2.3931 1.7841 1.1202 1.1202 0.9158 0.9977 0.9977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.27086420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80218264 PAW double counting = 5876.53803908 -5815.08827615 entropy T*S EENTRO = 0.01431788 eigenvalues EBANDS = -566.82095599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30463743 eV energy without entropy = -91.31895532 energy(sigma->0) = -91.30941006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1213744E-02 (-0.1729157E-04) number of electron 50.0000012 magnetization augmentation part 2.0634484 magnetization Broyden mixing: rms(total) = 0.21291E-02 rms(broyden)= 0.21284E-02 rms(prec ) = 0.34790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9343 6.0151 2.7451 2.0901 2.0901 1.1479 1.1479 0.9520 0.9520 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.51993296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80943382 PAW double counting = 5879.88206487 -5818.43505952 entropy T*S EENTRO = 0.01431097 eigenvalues EBANDS = -566.57758768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30585118 eV energy without entropy = -91.32016214 energy(sigma->0) = -91.31062150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1024044E-02 (-0.2095348E-04) number of electron 50.0000012 magnetization augmentation part 2.0635920 magnetization Broyden mixing: rms(total) = 0.15775E-02 rms(broyden)= 0.15759E-02 rms(prec ) = 0.23993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0237 6.9068 3.2429 2.5206 2.0518 1.3180 1.1478 1.1478 0.9523 0.9523 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.41726585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80047072 PAW double counting = 5875.94243640 -5814.49352851 entropy T*S EENTRO = 0.01425938 eigenvalues EBANDS = -566.67416667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30687522 eV energy without entropy = -91.32113460 energy(sigma->0) = -91.31162835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.4699764E-03 (-0.5052970E-05) number of electron 50.0000012 magnetization augmentation part 2.0633879 magnetization Broyden mixing: rms(total) = 0.14099E-02 rms(broyden)= 0.14097E-02 rms(prec ) = 0.18545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9680 7.1104 3.4043 2.5540 2.0630 1.6405 1.1439 1.1439 0.9322 0.9322 0.9477 0.9477 0.7966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.46675684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80323507 PAW double counting = 5877.83086826 -5816.38278596 entropy T*S EENTRO = 0.01427098 eigenvalues EBANDS = -566.62709602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30734520 eV energy without entropy = -91.32161618 energy(sigma->0) = -91.31210219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1167434E-03 (-0.1694407E-05) number of electron 50.0000012 magnetization augmentation part 2.0634093 magnetization Broyden mixing: rms(total) = 0.67504E-03 rms(broyden)= 0.67477E-03 rms(prec ) = 0.94935E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0369 7.3331 3.9718 2.4757 2.4757 1.7743 1.0511 1.0511 1.1464 1.1464 1.0870 1.0870 0.9399 0.9399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.44317768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80208331 PAW double counting = 5876.87686371 -5815.42855107 entropy T*S EENTRO = 0.01428277 eigenvalues EBANDS = -566.64988230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30746194 eV energy without entropy = -91.32174471 energy(sigma->0) = -91.31222286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1706510E-03 (-0.3532030E-05) number of electron 50.0000012 magnetization augmentation part 2.0634235 magnetization Broyden mixing: rms(total) = 0.57887E-03 rms(broyden)= 0.57808E-03 rms(prec ) = 0.75572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0072 7.5180 4.3707 2.6212 2.4137 1.9084 1.0618 1.0618 1.1541 1.1541 1.0961 1.0961 0.9469 0.9469 0.7511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.41003196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80064819 PAW double counting = 5875.94815487 -5814.49970296 entropy T*S EENTRO = 0.01429458 eigenvalues EBANDS = -566.68191462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30763259 eV energy without entropy = -91.32192717 energy(sigma->0) = -91.31239745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1795494E-04 (-0.2752217E-06) number of electron 50.0000012 magnetization augmentation part 2.0633857 magnetization Broyden mixing: rms(total) = 0.37019E-03 rms(broyden)= 0.37015E-03 rms(prec ) = 0.48555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0009 7.6712 4.4546 2.6040 2.6040 1.9083 1.1831 1.1831 1.0719 1.0719 1.1399 1.1399 1.1936 0.9579 0.9579 0.8718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.42206864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80144850 PAW double counting = 5876.27486351 -5814.82657953 entropy T*S EENTRO = 0.01428754 eigenvalues EBANDS = -566.67052124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30765055 eV energy without entropy = -91.32193809 energy(sigma->0) = -91.31241306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2321305E-04 (-0.6741371E-06) number of electron 50.0000012 magnetization augmentation part 2.0633146 magnetization Broyden mixing: rms(total) = 0.20170E-03 rms(broyden)= 0.20103E-03 rms(prec ) = 0.26523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0229 7.8514 4.8454 2.9001 2.6141 1.9305 1.9305 1.1573 1.1573 1.1398 1.1398 1.0126 1.0126 0.9498 0.9498 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.42652099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80172911 PAW double counting = 5876.28089245 -5814.83271250 entropy T*S EENTRO = 0.01428004 eigenvalues EBANDS = -566.66626118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30767376 eV energy without entropy = -91.32195380 energy(sigma->0) = -91.31243377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.8495560E-05 (-0.1366335E-06) number of electron 50.0000012 magnetization augmentation part 2.0633146 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.88576812 -Hartree energ DENC = -3048.42347347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80152936 PAW double counting = 5876.26708114 -5814.81888343 entropy T*S EENTRO = 0.01428239 eigenvalues EBANDS = -566.66913756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30768225 eV energy without entropy = -91.32196464 energy(sigma->0) = -91.31244305 -------------------------------------------------------------------------------------------------------- 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 -79.7178 2 -79.7580 3 -79.7196 4 -79.6977 5 -93.1787 6 -93.1345 7 -93.1370 8 -93.1666 9 -39.6620 10 -39.6731 11 -39.6896 12 -39.6248 13 -39.6837 14 -39.6306 15 -40.5064 16 -39.6969 17 -39.6372 18 -40.5042 E-fermi : -5.6699 XC(G=0): -2.5846 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3062 2.00000 2 -23.7890 2.00000 3 -23.7805 2.00000 4 -23.2501 2.00000 5 -14.3094 2.00000 6 -13.2073 2.00000 7 -12.9592 2.00000 8 -11.1043 2.00000 9 -10.2800 2.00000 10 -9.5757 2.00000 11 -9.2924 2.00000 12 -9.2627 2.00000 13 -9.1830 2.00000 14 -9.0321 2.00000 15 -8.7259 2.00000 16 -8.6473 2.00000 17 -8.1728 2.00000 18 -7.6279 2.00000 19 -7.4653 2.00000 20 -7.2697 2.00000 21 -7.0902 2.00000 22 -6.8567 2.00000 23 -6.1679 2.00242 24 -6.1324 2.00513 25 -5.8323 1.98624 26 0.1662 0.00000 27 0.3580 0.00000 28 0.5487 0.00000 29 0.5807 0.00000 30 0.8294 0.00000 31 1.2710 0.00000 32 1.3679 0.00000 33 1.5237 0.00000 34 1.5657 0.00000 35 1.8231 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3067 2.00000 2 -23.7895 2.00000 3 -23.7810 2.00000 4 -23.2505 2.00000 5 -14.3096 2.00000 6 -13.2076 2.00000 7 -12.9596 2.00000 8 -11.1049 2.00000 9 -10.2785 2.00000 10 -9.5772 2.00000 11 -9.2926 2.00000 12 -9.2635 2.00000 13 -9.1846 2.00000 14 -9.0328 2.00000 15 -8.7251 2.00000 16 -8.6482 2.00000 17 -8.1728 2.00000 18 -7.6290 2.00000 19 -7.4662 2.00000 20 -7.2706 2.00000 21 -7.0911 2.00000 22 -6.8578 2.00000 23 -6.1691 2.00235 24 -6.1294 2.00545 25 -5.8382 1.99989 26 0.3030 0.00000 27 0.3201 0.00000 28 0.5547 0.00000 29 0.7528 0.00000 30 0.8028 0.00000 31 0.9135 0.00000 32 1.3604 0.00000 33 1.4769 0.00000 34 1.5513 0.00000 35 1.7898 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.468E+02 0.187E+03 0.466E+02 0.488E+02 -.205E+03 -.532E+02 -.223E+01 0.181E+02 0.663E+01 -.536E-04 -.412E-03 -.163E-03 -.157E+03 -.497E+02 0.971E+02 0.166E+03 0.525E+02 -.102E+03 -.866E+01 -.284E+01 0.457E+01 0.106E-03 0.196E-03 -.185E-03 0.944E+02 0.446E+02 -.175E+03 -.941E+02 -.486E+02 0.192E+03 -.139E+00 0.383E+01 -.169E+02 -.170E-03 0.701E-04 -.101E-04 0.122E+03 -.146E+03 0.654E+02 -.138E+03 0.156E+03 -.781E+02 0.164E+02 -.925E+01 0.126E+02 -.184E-04 0.278E-03 -.638E-04 0.104E+03 0.138E+03 -.319E+02 -.107E+03 -.141E+03 0.320E+02 0.268E+01 0.288E+01 -.337E-01 0.625E-04 -.436E-03 -.158E-03 -.165E+03 0.764E+02 0.453E+02 0.169E+03 -.779E+02 -.453E+02 -.368E+01 0.162E+01 0.991E-01 -.171E-03 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-0.071686 3.39148 2.09774 5.86074 0.008953 0.155938 0.132982 6.11682 2.92579 4.54969 0.015659 0.070291 0.026501 2.89479 5.17654 6.46997 -0.042567 0.138041 0.072758 4.96687 5.94202 4.31420 -0.062173 0.032614 0.063993 3.41383 1.09428 6.96008 0.041848 0.034632 -0.095652 2.30813 1.84401 4.87353 -0.049127 -0.011885 0.029529 6.62158 2.39763 3.26223 -0.035091 -0.115843 -0.079809 7.13477 2.81937 5.61750 0.160595 0.047824 0.098645 1.42477 5.40646 6.49925 0.049509 0.070182 -0.067088 3.59188 5.85362 7.60141 -0.049114 -0.088260 0.039491 3.38196 9.18716 4.90759 0.015443 0.000614 -0.054818 4.70790 6.36634 2.91641 -0.043375 -0.030391 -0.036044 5.83969 6.92951 5.01307 -0.093210 -0.028208 0.049861 3.08559 8.77118 5.45646 -0.009946 -0.024791 0.008030 ----------------------------------------------------------------------------------- total drift: -0.013801 0.012634 -0.009406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3076822543 eV energy without entropy= -91.3219646426 energy(sigma->0) = -91.31244305 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.972 0.005 4.213 2 1.231 2.988 0.004 4.223 3 1.235 2.974 0.005 4.214 4 1.239 2.962 0.005 4.207 5 0.672 0.947 0.300 1.919 6 0.671 0.959 0.312 1.942 7 0.673 0.956 0.306 1.935 8 0.671 0.953 0.305 1.930 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.154 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.132 User time (sec): 157.320 System time (sec): 0.812 Elapsed time (sec): 158.331 Maximum memory used (kb): 889436. Average memory used (kb): N/A Minor page faults: 174505 Major page faults: 0 Voluntary context switches: 3523