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 04:02:47 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 0.471 0.228 0.493- 5 1.64 6 1.64 2 0.586 0.459 0.410- 6 1.65 8 1.65 3 0.316 0.348 0.680- 7 1.65 5 1.65 4 0.377 0.570 0.539- 8 1.64 7 1.65 5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.612 0.301 0.450- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.301 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.64 2 1.65 9 0.330 0.096 0.658- 5 1.48 10 0.218 0.223 0.479- 5 1.49 11 0.663 0.230 0.330- 6 1.49 12 0.708 0.292 0.564- 6 1.49 13 0.157 0.549 0.660- 7 1.49 14 0.364 0.568 0.796- 7 1.49 15 0.319 0.891 0.462- 18 0.75 16 0.466 0.669 0.327- 8 1.49 17 0.607 0.683 0.529- 8 1.49 18 0.274 0.831 0.453- 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) 0.470864940 0.228486690 0.492905840 0.586387390 0.458829950 0.410027120 0.316137170 0.348124520 0.680132840 0.377188270 0.570464310 0.539298350 0.330164010 0.220272110 0.576858970 0.611523690 0.301090880 0.449795800 0.301000600 0.512013350 0.673363130 0.511316170 0.599995230 0.450554110 0.329547690 0.096115840 0.658127920 0.218249270 0.222948570 0.478654220 0.662825820 0.230430520 0.329504840 0.707713610 0.292184760 0.563892770 0.157119780 0.548560820 0.660031740 0.364048420 0.568342690 0.796375430 0.318694250 0.891125150 0.462323490 0.466110420 0.669107150 0.326590620 0.607312810 0.682966120 0.529397430 0.273881920 0.831459220 0.453223190 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) 0.47086494 0.22848669 0.49290584 0.58638739 0.45882995 0.41002712 0.31613717 0.34812452 0.68013284 0.37718827 0.57046431 0.53929835 0.33016401 0.22027211 0.57685897 0.61152369 0.30109088 0.44979580 0.30100060 0.51201335 0.67336313 0.51131617 0.59999523 0.45055411 0.32954769 0.09611584 0.65812792 0.21824927 0.22294857 0.47865422 0.66282582 0.23043052 0.32950484 0.70771361 0.29218476 0.56389277 0.15711978 0.54856082 0.66003174 0.36404842 0.56834269 0.79637543 0.31869425 0.89112515 0.46232349 0.46611042 0.66910715 0.32659062 0.60731281 0.68296612 0.52939743 0.27388192 0.83145922 0.45322319 position of ions in cartesian coordinates (Angst): 4.70864940 2.28486690 4.92905840 5.86387390 4.58829950 4.10027120 3.16137170 3.48124520 6.80132840 3.77188270 5.70464310 5.39298350 3.30164010 2.20272110 5.76858970 6.11523690 3.01090880 4.49795800 3.01000600 5.12013350 6.73363130 5.11316170 5.99995230 4.50554110 3.29547690 0.96115840 6.58127920 2.18249270 2.22948570 4.78654220 6.62825820 2.30430520 3.29504840 7.07713610 2.92184760 5.63892770 1.57119780 5.48560820 6.60031740 3.64048420 5.68342690 7.96375430 3.18694250 8.91125150 4.62323490 4.66110420 6.69107150 3.26590620 6.07312810 6.82966120 5.29397430 2.73881920 8.31459220 4.53223190 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1346 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) : 0.3737107E+03 (-0.1427704E+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 = 1071.45802983 -Hartree energ DENC = -2863.45815346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03597446 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00712630 eigenvalues EBANDS = -267.05711588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.71067924 eV energy without entropy = 373.70355294 energy(sigma->0) = 373.70830381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3700340E+03 (-0.3579352E+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 = 1071.45802983 -Hartree energ DENC = -2863.45815346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03597446 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146749 eigenvalues EBANDS = -637.08542358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67671274 eV energy without entropy = 3.67524525 energy(sigma->0) = 3.67622358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1003164E+03 (-0.1000105E+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 = 1071.45802983 -Hartree energ DENC = -2863.45815346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03597446 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01462459 eigenvalues EBANDS = -737.41497205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63967863 eV energy without entropy = -96.65430322 energy(sigma->0) = -96.64455349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4576232E+01 (-0.4562370E+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 = 1071.45802983 -Hartree energ DENC = -2863.45815346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03597446 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01788539 eigenvalues EBANDS = -741.99446481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21591060 eV energy without entropy = -101.23379599 energy(sigma->0) = -101.22187239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9028877E-01 (-0.9023178E-01) number of electron 50.0000162 magnetization augmentation part 2.7026820 magnetization Broyden mixing: rms(total) = 0.22664E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.27700E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -2863.45815346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03597446 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01754065 eigenvalues EBANDS = -742.08440885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30619937 eV energy without entropy = -101.32374002 energy(sigma->0) = -101.31204626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8668191E+01 (-0.3103193E+01) number of electron 50.0000139 magnetization augmentation part 2.1336254 magnetization Broyden mixing: rms(total) = 0.11851E+01 rms(broyden)= 0.11847E+01 rms(prec ) = 0.13173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -2965.47772809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86870785 PAW double counting = 3150.80997547 -3089.20028598 entropy T*S EENTRO = 0.02045123 eigenvalues EBANDS = -636.75231032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63800882 eV energy without entropy = -92.65846005 energy(sigma->0) = -92.64482590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8569910E+00 (-0.1739720E+00) number of electron 50.0000138 magnetization augmentation part 2.0473375 magnetization Broyden mixing: rms(total) = 0.47866E+00 rms(broyden)= 0.47859E+00 rms(prec ) = 0.58220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1182 1.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -2991.88028820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04256490 PAW double counting = 4854.01363158 -4792.52803783 entropy T*S EENTRO = 0.01738703 eigenvalues EBANDS = -611.53945635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78101784 eV energy without entropy = -91.79840487 energy(sigma->0) = -91.78681352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3736352E+00 (-0.5393369E-01) number of electron 50.0000139 magnetization augmentation part 2.0664989 magnetization Broyden mixing: rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00 rms(prec ) = 0.22134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1958 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3007.38731238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33645502 PAW double counting = 5613.83314162 -5552.35818419 entropy T*S EENTRO = 0.01497202 eigenvalues EBANDS = -596.93963578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40738266 eV energy without entropy = -91.42235468 energy(sigma->0) = -91.41237334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8125791E-01 (-0.1311889E-01) number of electron 50.0000138 magnetization augmentation part 2.0684461 magnetization Broyden mixing: rms(total) = 0.42048E-01 rms(broyden)= 0.42026E-01 rms(prec ) = 0.84446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 2.4390 1.0957 1.0957 1.6930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3023.11307186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34133181 PAW double counting = 5915.07103196 -5853.64940645 entropy T*S EENTRO = 0.01476400 eigenvalues EBANDS = -582.08395523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32612475 eV energy without entropy = -91.34088875 energy(sigma->0) = -91.33104608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8133420E-02 (-0.4367665E-02) number of electron 50.0000138 magnetization augmentation part 2.0581561 magnetization Broyden mixing: rms(total) = 0.29628E-01 rms(broyden)= 0.29616E-01 rms(prec ) = 0.52093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 2.4937 2.4937 0.9553 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3032.92634222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72710286 PAW double counting = 5926.06869562 -5864.66161416 entropy T*S EENTRO = 0.01523259 eigenvalues EBANDS = -572.63424705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31799133 eV energy without entropy = -91.33322392 energy(sigma->0) = -91.32306886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4627287E-02 (-0.1241347E-02) number of electron 50.0000138 magnetization augmentation part 2.0649836 magnetization Broyden mixing: rms(total) = 0.13921E-01 rms(broyden)= 0.13913E-01 rms(prec ) = 0.29066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 2.8025 1.9378 1.9378 0.9550 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3034.14465640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63631425 PAW double counting = 5845.93426712 -5784.48116366 entropy T*S EENTRO = 0.01518449 eigenvalues EBANDS = -571.37574544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32261862 eV energy without entropy = -91.33780311 energy(sigma->0) = -91.32768011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2964437E-02 (-0.2701544E-03) number of electron 50.0000138 magnetization augmentation part 2.0652736 magnetization Broyden mixing: rms(total) = 0.10368E-01 rms(broyden)= 0.10367E-01 rms(prec ) = 0.18743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 3.4881 2.4906 2.0695 1.1516 1.1516 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3037.00831792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73503764 PAW double counting = 5865.50482570 -5804.04948940 entropy T*S EENTRO = 0.01512277 eigenvalues EBANDS = -568.61594288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32558305 eV energy without entropy = -91.34070582 energy(sigma->0) = -91.33062398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3352659E-02 (-0.1328955E-03) number of electron 50.0000138 magnetization augmentation part 2.0633690 magnetization Broyden mixing: rms(total) = 0.44320E-02 rms(broyden)= 0.44295E-02 rms(prec ) = 0.90568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 4.0168 2.4617 2.2087 0.9438 1.1904 1.1904 1.1872 1.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3038.59262195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74996693 PAW double counting = 5864.18411422 -5802.72868629 entropy T*S EENTRO = 0.01519030 eigenvalues EBANDS = -567.05007995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32893571 eV energy without entropy = -91.34412602 energy(sigma->0) = -91.33399915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3197443E-02 (-0.6847667E-04) number of electron 50.0000138 magnetization augmentation part 2.0631050 magnetization Broyden mixing: rms(total) = 0.32918E-02 rms(broyden)= 0.32895E-02 rms(prec ) = 0.56950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9005 5.4020 2.6792 2.2820 1.4849 0.9276 1.1005 1.1005 1.0639 1.0639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.15107880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75270978 PAW double counting = 5868.74532031 -5807.29076321 entropy T*S EENTRO = 0.01527562 eigenvalues EBANDS = -566.49677788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33213316 eV energy without entropy = -91.34740877 energy(sigma->0) = -91.33722503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1391274E-02 (-0.1950262E-04) number of electron 50.0000138 magnetization augmentation part 2.0623816 magnetization Broyden mixing: rms(total) = 0.34623E-02 rms(broyden)= 0.34617E-02 rms(prec ) = 0.49002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9219 5.8852 2.7209 2.2496 1.9502 0.9546 0.9546 1.1258 1.1258 1.1261 1.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.40993760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75924829 PAW double counting = 5871.96305937 -5810.51068757 entropy T*S EENTRO = 0.01525815 eigenvalues EBANDS = -566.24364610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33352443 eV energy without entropy = -91.34878258 energy(sigma->0) = -91.33861048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1306918E-02 (-0.2958062E-04) number of electron 50.0000138 magnetization augmentation part 2.0633171 magnetization Broyden mixing: rms(total) = 0.15045E-02 rms(broyden)= 0.15021E-02 rms(prec ) = 0.23716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 6.8467 3.2302 2.5593 1.9305 1.3075 1.1658 1.1658 0.9519 0.9519 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.30620742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74740443 PAW double counting = 5866.13938228 -5804.68457428 entropy T*S EENTRO = 0.01521054 eigenvalues EBANDS = -566.33922794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33483135 eV energy without entropy = -91.35004189 energy(sigma->0) = -91.33990153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4988208E-03 (-0.5175962E-05) number of electron 50.0000138 magnetization augmentation part 2.0634205 magnetization Broyden mixing: rms(total) = 0.13706E-02 rms(broyden)= 0.13704E-02 rms(prec ) = 0.18017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9858 7.0208 3.3712 2.5615 2.1275 1.5927 1.0519 1.0519 1.1404 1.1404 0.9400 0.9400 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.29871756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74674550 PAW double counting = 5866.88628071 -5805.43158537 entropy T*S EENTRO = 0.01522428 eigenvalues EBANDS = -566.34645875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33533017 eV energy without entropy = -91.35055445 energy(sigma->0) = -91.34040493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2179321E-03 (-0.5059916E-05) number of electron 50.0000138 magnetization augmentation part 2.0634521 magnetization Broyden mixing: rms(total) = 0.11314E-02 rms(broyden)= 0.11307E-02 rms(prec ) = 0.14266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9843 7.1605 3.7437 2.4586 2.4586 1.7397 1.1459 1.1459 1.0448 1.0448 0.9331 0.9331 0.9934 0.9934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.25840091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74444574 PAW double counting = 5866.06665050 -5804.61166876 entropy T*S EENTRO = 0.01524345 eigenvalues EBANDS = -566.38499915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33554810 eV energy without entropy = -91.35079155 energy(sigma->0) = -91.34062925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9395343E-04 (-0.1398533E-05) number of electron 50.0000138 magnetization augmentation part 2.0632310 magnetization Broyden mixing: rms(total) = 0.44282E-03 rms(broyden)= 0.44256E-03 rms(prec ) = 0.58404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0019 7.4886 4.2873 2.7216 2.3913 1.8612 0.9818 0.9818 1.1724 1.1724 1.0636 1.0636 0.9483 0.9465 0.9465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.27412093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74561251 PAW double counting = 5866.81564809 -5805.36111831 entropy T*S EENTRO = 0.01523989 eigenvalues EBANDS = -566.37008433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33564205 eV energy without entropy = -91.35088195 energy(sigma->0) = -91.34072202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3191550E-04 (-0.6368536E-06) number of electron 50.0000138 magnetization augmentation part 2.0631394 magnetization Broyden mixing: rms(total) = 0.21923E-03 rms(broyden)= 0.21900E-03 rms(prec ) = 0.31247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0361 7.7713 4.6253 2.6481 2.6481 1.9502 1.5758 0.9944 0.9944 1.1698 1.1698 1.1199 1.1199 0.9155 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.28102895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74622227 PAW double counting = 5867.14216826 -5805.68770923 entropy T*S EENTRO = 0.01523752 eigenvalues EBANDS = -566.36374487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33567397 eV energy without entropy = -91.35091149 energy(sigma->0) = -91.34075314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2545718E-04 (-0.3980183E-06) number of electron 50.0000138 magnetization augmentation part 2.0631428 magnetization Broyden mixing: rms(total) = 0.14439E-03 rms(broyden)= 0.14422E-03 rms(prec ) = 0.19650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0291 7.9365 4.8519 2.8791 2.6719 2.0592 1.8580 1.0086 1.0086 1.1587 1.1587 1.1058 1.1058 0.9373 0.9373 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.27565263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74608941 PAW double counting = 5867.11494090 -5805.66048532 entropy T*S EENTRO = 0.01523321 eigenvalues EBANDS = -566.36900602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33569943 eV energy without entropy = -91.35093264 energy(sigma->0) = -91.34077716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5494157E-05 (-0.1132949E-06) number of electron 50.0000138 magnetization augmentation part 2.0631428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.45802983 -Hartree energ DENC = -3039.27424145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74598737 PAW double counting = 5867.10070379 -5805.64622276 entropy T*S EENTRO = 0.01523448 eigenvalues EBANDS = -566.37034738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33570492 eV energy without entropy = -91.35093940 energy(sigma->0) = -91.34078308 -------------------------------------------------------------------------------------------------------- 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 -79.6961 2 -79.6750 3 -79.7090 4 -79.7542 5 -93.1501 6 -93.1451 7 -93.2076 8 -93.1519 9 -39.7266 10 -39.6511 11 -39.6489 12 -39.6322 13 -39.7123 14 -39.7359 15 -40.4379 16 -39.6546 17 -39.6450 18 -40.4433 E-fermi : -5.7149 XC(G=0): -2.6041 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3135 2.00000 2 -23.7836 2.00000 3 -23.7713 2.00000 4 -23.2260 2.00000 5 -14.2959 2.00000 6 -13.1658 2.00000 7 -12.9588 2.00000 8 -11.0687 2.00000 9 -10.2695 2.00000 10 -9.6138 2.00000 11 -9.3929 2.00000 12 -9.1728 2.00000 13 -9.1668 2.00000 14 -9.0421 2.00000 15 -8.7704 2.00000 16 -8.5350 2.00000 17 -8.1433 2.00000 18 -7.6437 2.00000 19 -7.5756 2.00000 20 -7.1964 2.00000 21 -6.9850 2.00000 22 -6.8538 2.00000 23 -6.1761 2.00528 24 -6.1719 2.00573 25 -5.8777 1.98697 26 0.1702 0.00000 27 0.3908 0.00000 28 0.5026 0.00000 29 0.5655 0.00000 30 0.7234 0.00000 31 1.2891 0.00000 32 1.3754 0.00000 33 1.4896 0.00000 34 1.6080 0.00000 35 1.6613 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3140 2.00000 2 -23.7841 2.00000 3 -23.7717 2.00000 4 -23.2265 2.00000 5 -14.2961 2.00000 6 -13.1662 2.00000 7 -12.9590 2.00000 8 -11.0693 2.00000 9 -10.2678 2.00000 10 -9.6162 2.00000 11 -9.3925 2.00000 12 -9.1742 2.00000 13 -9.1672 2.00000 14 -9.0425 2.00000 15 -8.7706 2.00000 16 -8.5352 2.00000 17 -8.1441 2.00000 18 -7.6451 2.00000 19 -7.5758 2.00000 20 -7.1972 2.00000 21 -6.9856 2.00000 22 -6.8548 2.00000 23 -6.1778 2.00509 24 -6.1693 2.00604 25 -5.8837 2.00081 26 0.2935 0.00000 27 0.3553 0.00000 28 0.5197 0.00000 29 0.6842 0.00000 30 0.7097 0.00000 31 0.9986 0.00000 32 1.3399 0.00000 33 1.5576 0.00000 34 1.6563 0.00000 35 1.6689 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3357049215 eV energy without entropy= -91.3509394015 energy(sigma->0) = -91.34078308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.981 0.004 4.219 2 1.235 2.971 0.005 4.211 3 1.239 2.966 0.005 4.210 4 1.234 2.979 0.005 4.218 5 0.672 0.955 0.305 1.933 6 0.670 0.952 0.306 1.928 7 0.672 0.951 0.301 1.924 8 0.672 0.953 0.307 1.931 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 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 158.771 User time (sec): 157.971 System time (sec): 0.800 Elapsed time (sec): 158.979 Maximum memory used (kb): 893980. Average memory used (kb): N/A Minor page faults: 153336 Major page faults: 0 Voluntary context switches: 2558