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 09:37:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.262 0.492- 6 1.64 5 1.64 2 0.564 0.506 0.434- 6 1.63 8 1.64 3 0.279 0.351 0.667- 5 1.63 7 1.64 4 0.213 0.576 0.551- 18 0.97 7 1.65 5 0.326 0.231 0.567- 10 1.48 9 1.49 3 1.63 1 1.64 6 0.601 0.348 0.450- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.234 0.505 0.699- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.589 0.665 0.404- 15 1.48 16 1.50 17 1.50 2 1.64 9 0.344 0.109 0.650- 5 1.49 10 0.223 0.213 0.462- 5 1.48 11 0.650 0.297 0.319- 6 1.49 12 0.703 0.331 0.557- 6 1.49 13 0.107 0.502 0.778- 7 1.49 14 0.342 0.573 0.775- 7 1.49 15 0.470 0.742 0.449- 8 1.48 16 0.608 0.685 0.257- 8 1.50 17 0.709 0.713 0.478- 8 1.50 18 0.177 0.666 0.543- 4 0.97 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) 0.468518340 0.261688370 0.491885520 0.564494380 0.506130060 0.434036510 0.279332030 0.350854990 0.666848540 0.213371490 0.576389060 0.551307990 0.326252160 0.230588120 0.566555410 0.600919510 0.347855350 0.449641860 0.233741470 0.504679410 0.698955200 0.588731360 0.665416590 0.403579530 0.344417910 0.109059300 0.650186640 0.223292360 0.212504700 0.461536530 0.649781540 0.296614780 0.318876220 0.702915990 0.331164630 0.556808650 0.107438850 0.501500340 0.778279710 0.342128900 0.572814590 0.775419180 0.469953270 0.741883810 0.448895000 0.608410960 0.684598420 0.256523980 0.709458590 0.713132050 0.478237870 0.176926820 0.665643180 0.543484000 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) 0.46851834 0.26168837 0.49188552 0.56449438 0.50613006 0.43403651 0.27933203 0.35085499 0.66684854 0.21337149 0.57638906 0.55130799 0.32625216 0.23058812 0.56655541 0.60091951 0.34785535 0.44964186 0.23374147 0.50467941 0.69895520 0.58873136 0.66541659 0.40357953 0.34441791 0.10905930 0.65018664 0.22329236 0.21250470 0.46153653 0.64978154 0.29661478 0.31887622 0.70291599 0.33116463 0.55680865 0.10743885 0.50150034 0.77827971 0.34212890 0.57281459 0.77541918 0.46995327 0.74188381 0.44889500 0.60841096 0.68459842 0.25652398 0.70945859 0.71313205 0.47823787 0.17692682 0.66564318 0.54348400 position of ions in cartesian coordinates (Angst): 4.68518340 2.61688370 4.91885520 5.64494380 5.06130060 4.34036510 2.79332030 3.50854990 6.66848540 2.13371490 5.76389060 5.51307990 3.26252160 2.30588120 5.66555410 6.00919510 3.47855350 4.49641860 2.33741470 5.04679410 6.98955200 5.88731360 6.65416590 4.03579530 3.44417910 1.09059300 6.50186640 2.23292360 2.12504700 4.61536530 6.49781540 2.96614780 3.18876220 7.02915990 3.31164630 5.56808650 1.07438850 5.01500340 7.78279710 3.42128900 5.72814590 7.75419180 4.69953270 7.41883810 4.48895000 6.08410960 6.84598420 2.56523980 7.09458590 7.13132050 4.78237870 1.76926820 6.65643180 5.43484000 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3663559E+03 (-0.1430976E+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 = 855.74667835 -Hartree energ DENC = -2648.73111619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80675573 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00722376 eigenvalues EBANDS = -273.19848721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.35587243 eV energy without entropy = 366.34864867 energy(sigma->0) = 366.35346451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3653542E+03 (-0.3537178E+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 = 855.74667835 -Hartree energ DENC = -2648.73111619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80675573 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00272571 eigenvalues EBANDS = -638.54819584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.00166575 eV energy without entropy = 0.99894004 energy(sigma->0) = 1.00075718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9702766E+02 (-0.9673074E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2648.73111619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80675573 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02466116 eigenvalues EBANDS = -735.59778881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02599177 eV energy without entropy = -96.05065293 energy(sigma->0) = -96.03421216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4375010E+01 (-0.4366346E+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 = 855.74667835 -Hartree energ DENC = -2648.73111619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80675573 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02842968 eigenvalues EBANDS = -739.97656763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40100207 eV energy without entropy = -100.42943175 energy(sigma->0) = -100.41047863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8603442E-01 (-0.8600660E-01) number of electron 50.0000033 magnetization augmentation part 2.6924547 magnetization Broyden mixing: rms(total) = 0.22435E+01 rms(broyden)= 0.22424E+01 rms(prec ) = 0.27578E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2648.73111619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80675573 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02835232 eigenvalues EBANDS = -740.06252469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.48703649 eV energy without entropy = -100.51538881 energy(sigma->0) = -100.49648726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8786171E+01 (-0.3152485E+01) number of electron 50.0000029 magnetization augmentation part 2.1296721 magnetization Broyden mixing: rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01 rms(prec ) = 0.13140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2753.55736161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61441740 PAW double counting = 3126.42058155 -3064.87097285 entropy T*S EENTRO = 0.02611977 eigenvalues EBANDS = -631.71547886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70086506 eV energy without entropy = -91.72698483 energy(sigma->0) = -91.70957165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8582914E+00 (-0.1835088E+00) number of electron 50.0000029 magnetization augmentation part 2.0428811 magnetization Broyden mixing: rms(total) = 0.48612E+00 rms(broyden)= 0.48602E+00 rms(prec ) = 0.59737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 1.1218 1.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2780.53064940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74249631 PAW double counting = 4775.21917169 -4713.80233250 entropy T*S EENTRO = 0.02563488 eigenvalues EBANDS = -605.87872415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84257362 eV energy without entropy = -90.86820850 energy(sigma->0) = -90.85111858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4121126E+00 (-0.5388969E-01) number of electron 50.0000028 magnetization augmentation part 2.0617182 magnetization Broyden mixing: rms(total) = 0.18050E+00 rms(broyden)= 0.18046E+00 rms(prec ) = 0.24764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.1156 1.0681 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2796.25981406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01219329 PAW double counting = 5495.01634296 -5433.61090856 entropy T*S EENTRO = 0.02482701 eigenvalues EBANDS = -590.99493118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43046100 eV energy without entropy = -90.45528801 energy(sigma->0) = -90.43873667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9062274E-01 (-0.1624461E-01) number of electron 50.0000028 magnetization augmentation part 2.0714699 magnetization Broyden mixing: rms(total) = 0.58568E-01 rms(broyden)= 0.58474E-01 rms(prec ) = 0.11056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 2.2579 1.1259 1.1259 0.8046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2810.67927643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94629806 PAW double counting = 5814.95844199 -5753.60216853 entropy T*S EENTRO = 0.02633896 eigenvalues EBANDS = -577.37130185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33983825 eV energy without entropy = -90.36617722 energy(sigma->0) = -90.34861791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1497841E-01 (-0.3522528E-02) number of electron 50.0000028 magnetization augmentation part 2.0634735 magnetization Broyden mixing: rms(total) = 0.35144E-01 rms(broyden)= 0.35133E-01 rms(prec ) = 0.71652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.1693 1.8061 1.0540 1.0540 0.7588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2817.09755126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25625382 PAW double counting = 5862.73581135 -5801.40110441 entropy T*S EENTRO = 0.02473448 eigenvalues EBANDS = -571.22483336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32485984 eV energy without entropy = -90.34959432 energy(sigma->0) = -90.33310467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1789461E-02 (-0.1506930E-02) number of electron 50.0000028 magnetization augmentation part 2.0573882 magnetization Broyden mixing: rms(total) = 0.24275E-01 rms(broyden)= 0.24247E-01 rms(prec ) = 0.49169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.3603 2.3603 1.0622 1.0622 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2822.16977315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40270352 PAW double counting = 5834.33448988 -5772.98330352 entropy T*S EENTRO = 0.02429868 eigenvalues EBANDS = -566.31689426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32664930 eV energy without entropy = -90.35094798 energy(sigma->0) = -90.33474886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2855108E-02 (-0.3227951E-03) number of electron 50.0000028 magnetization augmentation part 2.0599107 magnetization Broyden mixing: rms(total) = 0.15284E-01 rms(broyden)= 0.15238E-01 rms(prec ) = 0.32212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 2.4962 2.4962 1.1926 1.1926 0.9835 0.7284 0.7284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2824.58359768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44470784 PAW double counting = 5800.01628229 -5738.64296598 entropy T*S EENTRO = 0.02510103 eigenvalues EBANDS = -563.97086146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32950441 eV energy without entropy = -90.35460544 energy(sigma->0) = -90.33787142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3062279E-02 (-0.3030340E-03) number of electron 50.0000028 magnetization augmentation part 2.0623976 magnetization Broyden mixing: rms(total) = 0.12065E-01 rms(broyden)= 0.12048E-01 rms(prec ) = 0.22176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.8329 2.4208 1.3181 1.1356 1.1356 0.9651 0.7203 0.7203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2825.92938819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45935234 PAW double counting = 5786.12900454 -5724.74242145 entropy T*S EENTRO = 0.02446849 eigenvalues EBANDS = -562.65541198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33256669 eV energy without entropy = -90.35703518 energy(sigma->0) = -90.34072285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 743 total energy-change (2. order) :-0.2913559E-02 (-0.2143653E-03) number of electron 50.0000028 magnetization augmentation part 2.0603858 magnetization Broyden mixing: rms(total) = 0.55602E-02 rms(broyden)= 0.55503E-02 rms(prec ) = 0.12434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 4.0254 2.4738 2.0499 1.1294 1.1294 0.9338 0.9338 0.6984 0.6984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2827.60503670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50222313 PAW double counting = 5792.14386953 -5730.75975592 entropy T*S EENTRO = 0.02467411 eigenvalues EBANDS = -561.02328395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33548025 eV energy without entropy = -90.36015436 energy(sigma->0) = -90.34370495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2783813E-02 (-0.7404768E-04) number of electron 50.0000028 magnetization augmentation part 2.0596287 magnetization Broyden mixing: rms(total) = 0.50174E-02 rms(broyden)= 0.50142E-02 rms(prec ) = 0.85552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 4.5001 2.4250 2.4250 1.1636 1.1636 1.0258 1.0258 0.9587 0.7086 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.45867609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50491828 PAW double counting = 5790.05369746 -5728.66654276 entropy T*S EENTRO = 0.02453853 eigenvalues EBANDS = -560.17802902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33826406 eV energy without entropy = -90.36280259 energy(sigma->0) = -90.34644357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.2368072E-02 (-0.5691850E-04) number of electron 50.0000028 magnetization augmentation part 2.0602076 magnetization Broyden mixing: rms(total) = 0.31304E-02 rms(broyden)= 0.31252E-02 rms(prec ) = 0.52879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7200 5.7205 2.7495 2.1770 1.8609 1.0782 1.0782 0.9573 0.9573 0.9310 0.7050 0.7050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.70788578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50093959 PAW double counting = 5790.21666449 -5728.82932686 entropy T*S EENTRO = 0.02466582 eigenvalues EBANDS = -559.92751893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34063213 eV energy without entropy = -90.36529795 energy(sigma->0) = -90.34885407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1146888E-02 (-0.2198706E-04) number of electron 50.0000028 magnetization augmentation part 2.0605896 magnetization Broyden mixing: rms(total) = 0.30559E-02 rms(broyden)= 0.30533E-02 rms(prec ) = 0.42453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6822 5.7518 2.8914 2.3040 1.8198 1.1414 1.1414 0.9075 0.9075 0.9982 0.9168 0.7031 0.7031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.60047245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48831681 PAW double counting = 5786.27488567 -5724.88636848 entropy T*S EENTRO = 0.02456482 eigenvalues EBANDS = -560.02453493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34177902 eV energy without entropy = -90.36634384 energy(sigma->0) = -90.34996729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.5198216E-03 (-0.6738518E-05) number of electron 50.0000028 magnetization augmentation part 2.0606390 magnetization Broyden mixing: rms(total) = 0.15849E-02 rms(broyden)= 0.15841E-02 rms(prec ) = 0.23763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7730 6.5108 3.0225 2.4153 1.7854 1.7854 1.0356 1.0356 1.1095 1.1095 0.9138 0.9138 0.7060 0.7060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.64737061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48916753 PAW double counting = 5788.18990887 -5726.80141597 entropy T*S EENTRO = 0.02460041 eigenvalues EBANDS = -559.97901862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34229884 eV energy without entropy = -90.36689925 energy(sigma->0) = -90.35049898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4473636E-03 (-0.1393534E-04) number of electron 50.0000028 magnetization augmentation part 2.0601139 magnetization Broyden mixing: rms(total) = 0.14513E-02 rms(broyden)= 0.14493E-02 rms(prec ) = 0.18766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 6.8167 3.5787 2.5450 2.1283 1.3884 1.0629 1.0629 1.1139 1.1139 0.9998 0.9998 0.9548 0.7053 0.7053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.68193558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49124138 PAW double counting = 5789.83828018 -5728.45040024 entropy T*S EENTRO = 0.02457118 eigenvalues EBANDS = -559.94633267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34274620 eV energy without entropy = -90.36731738 energy(sigma->0) = -90.35093660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1016529E-03 (-0.1699156E-05) number of electron 50.0000028 magnetization augmentation part 2.0602397 magnetization Broyden mixing: rms(total) = 0.78272E-03 rms(broyden)= 0.78260E-03 rms(prec ) = 0.10332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 7.2544 3.9300 2.5035 2.2503 1.3570 1.3570 1.1296 1.1296 1.3020 1.0417 1.0417 0.7062 0.7062 0.9152 0.8363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.65717798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48965740 PAW double counting = 5789.30787543 -5727.91958518 entropy T*S EENTRO = 0.02458486 eigenvalues EBANDS = -559.97003192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34284786 eV energy without entropy = -90.36743272 energy(sigma->0) = -90.35104281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.6754446E-04 (-0.3351531E-05) number of electron 50.0000028 magnetization augmentation part 2.0603945 magnetization Broyden mixing: rms(total) = 0.58632E-03 rms(broyden)= 0.58492E-03 rms(prec ) = 0.76555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8441 7.5238 4.2687 2.5543 2.5543 1.1756 1.1756 1.5273 1.2059 1.2059 1.2702 0.9467 0.9467 0.7060 0.7060 0.9290 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.64891390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48921201 PAW double counting = 5788.77637834 -5727.38802659 entropy T*S EENTRO = 0.02457571 eigenvalues EBANDS = -559.97797051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34291540 eV energy without entropy = -90.36749111 energy(sigma->0) = -90.35110730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3158920E-04 (-0.5534751E-06) number of electron 50.0000028 magnetization augmentation part 2.0602977 magnetization Broyden mixing: rms(total) = 0.23371E-03 rms(broyden)= 0.23344E-03 rms(prec ) = 0.32576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8305 7.6944 4.4716 2.6621 2.4242 1.7817 1.2169 1.2169 1.3952 1.0539 1.0539 1.0751 1.0751 0.7066 0.7066 0.8877 0.8877 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.65777582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48992084 PAW double counting = 5788.90487479 -5727.51682325 entropy T*S EENTRO = 0.02457117 eigenvalues EBANDS = -559.96954427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34294699 eV energy without entropy = -90.36751816 energy(sigma->0) = -90.35113738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.7357386E-05 (-0.4021701E-06) number of electron 50.0000028 magnetization augmentation part 2.0602977 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.74667835 -Hartree energ DENC = -2828.66030602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49011606 PAW double counting = 5788.97424559 -5727.58623804 entropy T*S EENTRO = 0.02457482 eigenvalues EBANDS = -559.96717630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34295435 eV energy without entropy = -90.36752917 energy(sigma->0) = -90.35114595 -------------------------------------------------------------------------------------------------------- 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 -79.6520 2 -79.6355 3 -79.5921 4 -79.5170 5 -93.0425 6 -93.0632 7 -92.9250 8 -92.7035 9 -39.5963 10 -39.5894 11 -39.5859 12 -39.5696 13 -39.4832 14 -39.4276 15 -39.6753 16 -39.6244 17 -39.6299 18 -43.9581 E-fermi : -5.6694 XC(G=0): -2.6785 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1562 2.00000 2 -23.9388 2.00000 3 -23.5916 2.00000 4 -23.2940 2.00000 5 -14.1589 2.00000 6 -13.4749 2.00000 7 -12.5225 2.00000 8 -11.5116 2.00000 9 -10.4275 2.00000 10 -9.8288 2.00000 11 -9.4411 2.00000 12 -9.2642 2.00000 13 -8.8077 2.00000 14 -8.5244 2.00000 15 -8.5143 2.00000 16 -8.0493 2.00000 17 -7.8561 2.00000 18 -7.3608 2.00000 19 -7.1759 2.00000 20 -7.0490 2.00000 21 -6.7278 2.00000 22 -6.4172 2.00000 23 -6.1953 2.00127 24 -5.8638 2.04385 25 -5.8197 1.95300 26 -0.0962 0.00000 27 0.1380 0.00000 28 0.4773 0.00000 29 0.6563 0.00000 30 0.9949 0.00000 31 1.1979 0.00000 32 1.3938 0.00000 33 1.4891 0.00000 34 1.5993 0.00000 35 1.6845 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1567 2.00000 2 -23.9394 2.00000 3 -23.5921 2.00000 4 -23.2944 2.00000 5 -14.1591 2.00000 6 -13.4755 2.00000 7 -12.5226 2.00000 8 -11.5126 2.00000 9 -10.4259 2.00000 10 -9.8297 2.00000 11 -9.4405 2.00000 12 -9.2681 2.00000 13 -8.8078 2.00000 14 -8.5223 2.00000 15 -8.5146 2.00000 16 -8.0507 2.00000 17 -7.8571 2.00000 18 -7.3606 2.00000 19 -7.1759 2.00000 20 -7.0496 2.00000 21 -6.7309 2.00000 22 -6.4196 2.00000 23 -6.1953 2.00128 24 -5.8630 2.04288 25 -5.8238 1.96503 26 0.1042 0.00000 27 0.2029 0.00000 28 0.4295 0.00000 29 0.5884 0.00000 30 0.9560 0.00000 31 1.0423 0.00000 32 1.3838 0.00000 33 1.4518 0.00000 34 1.5615 0.00000 35 1.5933 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1567 2.00000 2 -23.9393 2.00000 3 -23.5920 2.00000 4 -23.2946 2.00000 5 -14.1587 2.00000 6 -13.4754 2.00000 7 -12.5240 2.00000 8 -11.5120 2.00000 9 -10.4229 2.00000 10 -9.8311 2.00000 11 -9.4474 2.00000 12 -9.2644 2.00000 13 -8.8062 2.00000 14 -8.5229 2.00000 15 -8.5123 2.00000 16 -8.0518 2.00000 17 -7.8594 2.00000 18 -7.3611 2.00000 19 -7.1778 2.00000 20 -7.0476 2.00000 21 -6.7289 2.00000 22 -6.4182 2.00000 23 -6.1978 2.00120 24 -5.8641 2.04429 25 -5.8170 1.94482 26 -0.0278 0.00000 27 0.2261 0.00000 28 0.5228 0.00000 29 0.6860 0.00000 30 0.8201 0.00000 31 1.0168 0.00000 32 1.2027 0.00000 33 1.5157 0.00000 34 1.6310 0.00000 35 1.7876 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1568 2.00000 2 -23.9393 2.00000 3 -23.5921 2.00000 4 -23.2944 2.00000 5 -14.1591 2.00000 6 -13.4752 2.00000 7 -12.5228 2.00000 8 -11.5121 2.00000 9 -10.4275 2.00000 10 -9.8294 2.00000 11 -9.4414 2.00000 12 -9.2648 2.00000 13 -8.8080 2.00000 14 -8.5250 2.00000 15 -8.5149 2.00000 16 -8.0501 2.00000 17 -7.8568 2.00000 18 -7.3614 2.00000 19 -7.1762 2.00000 20 -7.0498 2.00000 21 -6.7283 2.00000 22 -6.4178 2.00000 23 -6.1964 2.00124 24 -5.8638 2.04393 25 -5.8212 1.95752 26 -0.0482 0.00000 27 0.1665 0.00000 28 0.5890 0.00000 29 0.6759 0.00000 30 0.7295 0.00000 31 1.2136 0.00000 32 1.3531 0.00000 33 1.4514 0.00000 34 1.6473 0.00000 35 1.6664 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1567 2.00000 2 -23.9392 2.00000 3 -23.5921 2.00000 4 -23.2946 2.00000 5 -14.1587 2.00000 6 -13.4756 2.00000 7 -12.5236 2.00000 8 -11.5127 2.00000 9 -10.4210 2.00000 10 -9.8315 2.00000 11 -9.4464 2.00000 12 -9.2678 2.00000 13 -8.8059 2.00000 14 -8.5216 2.00000 15 -8.5106 2.00000 16 -8.0530 2.00000 17 -7.8597 2.00000 18 -7.3601 2.00000 19 -7.1773 2.00000 20 -7.0473 2.00000 21 -6.7311 2.00000 22 -6.4197 2.00000 23 -6.1971 2.00122 24 -5.8625 2.04223 25 -5.8204 1.95520 26 0.1715 0.00000 27 0.2685 0.00000 28 0.5243 0.00000 29 0.6041 0.00000 30 0.8393 0.00000 31 0.9877 0.00000 32 1.2410 0.00000 33 1.3493 0.00000 34 1.4758 0.00000 35 1.6475 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1565 2.00000 2 -23.9393 2.00000 3 -23.5921 2.00000 4 -23.2945 2.00000 5 -14.1587 2.00000 6 -13.4753 2.00000 7 -12.5240 2.00000 8 -11.5121 2.00000 9 -10.4226 2.00000 10 -9.8314 2.00000 11 -9.4473 2.00000 12 -9.2644 2.00000 13 -8.8060 2.00000 14 -8.5229 2.00000 15 -8.5123 2.00000 16 -8.0519 2.00000 17 -7.8594 2.00000 18 -7.3610 2.00000 19 -7.1772 2.00000 20 -7.0476 2.00000 21 -6.7289 2.00000 22 -6.4180 2.00000 23 -6.1984 2.00118 24 -5.8633 2.04334 25 -5.8178 1.94732 26 -0.0099 0.00000 27 0.2921 0.00000 28 0.5286 0.00000 29 0.6930 0.00000 30 0.8588 0.00000 31 0.9561 0.00000 32 1.3018 0.00000 33 1.4001 0.00000 34 1.5512 0.00000 35 1.6258 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1566 2.00000 2 -23.9394 2.00000 3 -23.5922 2.00000 4 -23.2944 2.00000 5 -14.1591 2.00000 6 -13.4754 2.00000 7 -12.5225 2.00000 8 -11.5127 2.00000 9 -10.4256 2.00000 10 -9.8300 2.00000 11 -9.4405 2.00000 12 -9.2682 2.00000 13 -8.8077 2.00000 14 -8.5224 2.00000 15 -8.5145 2.00000 16 -8.0510 2.00000 17 -7.8570 2.00000 18 -7.3604 2.00000 19 -7.1753 2.00000 20 -7.0497 2.00000 21 -6.7307 2.00000 22 -6.4194 2.00000 23 -6.1958 2.00126 24 -5.8618 2.04139 25 -5.8249 1.96812 26 0.0986 0.00000 27 0.2329 0.00000 28 0.5674 0.00000 29 0.6707 0.00000 30 0.8908 0.00000 31 0.9966 0.00000 32 1.2387 0.00000 33 1.3357 0.00000 34 1.5632 0.00000 35 1.6474 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1563 2.00000 2 -23.9389 2.00000 3 -23.5917 2.00000 4 -23.2941 2.00000 5 -14.1585 2.00000 6 -13.4753 2.00000 7 -12.5234 2.00000 8 -11.5122 2.00000 9 -10.4206 2.00000 10 -9.8316 2.00000 11 -9.4461 2.00000 12 -9.2676 2.00000 13 -8.8053 2.00000 14 -8.5215 2.00000 15 -8.5101 2.00000 16 -8.0528 2.00000 17 -7.8593 2.00000 18 -7.3593 2.00000 19 -7.1760 2.00000 20 -7.0468 2.00000 21 -6.7305 2.00000 22 -6.4191 2.00000 23 -6.1972 2.00122 24 -5.8609 2.04023 25 -5.8210 1.95697 26 0.1547 0.00000 27 0.3223 0.00000 28 0.5901 0.00000 29 0.6140 0.00000 30 0.9175 0.00000 31 1.0546 0.00000 32 1.1003 0.00000 33 1.3143 0.00000 34 1.4949 0.00000 35 1.6555 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.677 -16.758 -0.027 -0.016 0.004 0.034 0.020 -0.005 -16.758 20.562 0.035 0.020 -0.006 -0.044 -0.025 0.007 -0.027 0.035 -10.242 0.019 -0.054 12.650 -0.026 0.072 -0.016 0.020 0.019 -10.234 0.057 -0.026 12.639 -0.076 0.004 -0.006 -0.054 0.057 -10.340 0.072 -0.076 12.781 0.034 -0.044 12.650 -0.026 0.072 -15.543 0.035 -0.097 0.020 -0.025 -0.026 12.639 -0.076 0.035 -15.528 0.102 -0.005 0.007 0.072 -0.076 12.781 -0.097 0.102 -15.718 total augmentation occupancy for first ion, spin component: 1 3.029 0.584 0.095 0.055 -0.016 0.038 0.022 -0.006 0.584 0.140 0.088 0.051 -0.014 0.017 0.010 -0.003 0.095 0.088 2.280 -0.043 0.112 0.286 -0.027 0.074 0.055 0.051 -0.043 2.282 -0.111 -0.027 0.278 -0.077 -0.016 -0.014 0.112 -0.111 2.487 0.074 -0.077 0.421 0.038 0.017 0.286 -0.027 0.074 0.040 -0.008 0.021 0.022 0.010 -0.027 0.278 -0.077 -0.008 0.039 -0.022 -0.006 -0.003 0.074 -0.077 0.421 0.021 -0.022 0.080 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 363.63292 942.60263 -450.49090 -68.87191 -136.62821 -490.99112 Hartree 1101.45054 1338.02128 389.17417 -37.47466 -91.63921 -354.10938 E(xc) -204.47219 -203.41791 -204.59184 -0.13193 -0.11885 -0.27366 Local -2055.43568 -2820.08674 -533.90223 96.84149 222.99384 834.81007 n-local 15.62050 15.47657 16.38285 -0.36942 -0.06478 0.21609 augment 8.14791 5.96024 8.19449 0.60855 0.24088 0.33810 Kinetic 760.73019 711.43810 764.50011 9.25509 5.24644 10.05160 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7927489 -2.4727744 -3.2003013 -0.1427855 0.0300920 0.0417094 in kB -4.4744790 -3.9618231 -5.1274501 -0.2287676 0.0482127 0.0668258 external PRESSURE = -4.5212507 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.463E+02 0.152E+03 0.581E+02 0.481E+02 -.163E+03 -.646E+02 -.174E+01 0.112E+02 0.642E+01 -.389E-04 -.499E-03 0.807E-04 -.457E+02 -.679E+02 0.489E+02 0.334E+02 0.677E+02 -.461E+02 0.123E+02 0.122E+00 -.276E+01 -.465E-03 0.165E-03 0.273E-03 0.632E+02 0.792E+02 -.150E+03 -.636E+02 -.861E+02 0.164E+03 0.449E+00 0.691E+01 -.134E+02 -.405E-03 0.550E-03 0.626E-03 0.861E+02 -.102E+03 0.100E+03 -.745E+02 0.783E+02 -.126E+03 -.116E+02 0.238E+02 0.257E+02 0.435E-03 -.545E-03 0.485E-03 0.778E+02 0.154E+03 0.656E+01 -.800E+02 -.157E+03 -.710E+01 0.229E+01 0.293E+01 0.576E+00 -.230E-03 0.133E-03 0.477E-03 -.150E+03 0.702E+02 0.410E+02 0.154E+03 -.714E+02 -.415E+02 -.380E+01 0.120E+01 0.544E+00 -.642E-04 0.815E-03 -.125E-03 0.532E+02 -.753E+02 -.155E+03 -.537E+02 0.776E+02 0.158E+03 0.565E+00 -.224E+01 -.243E+01 -.902E-04 0.129E-03 -.415E-03 -.455E+02 -.142E+03 0.468E+02 0.459E+02 0.145E+03 -.474E+02 -.302E+00 -.322E+01 0.554E+00 -.275E-03 -.575E-03 0.209E-03 0.148E+01 0.445E+02 -.259E+02 -.109E+01 -.472E+02 0.277E+02 -.399E+00 0.259E+01 -.180E+01 0.113E-04 -.129E-03 0.111E-03 0.372E+02 0.223E+02 0.328E+02 -.395E+02 -.227E+02 -.352E+02 0.222E+01 0.361E+00 0.228E+01 -.520E-04 -.616E-05 -.338E-04 -.258E+02 0.215E+02 0.424E+02 0.269E+02 -.226E+02 -.452E+02 -.104E+01 0.109E+01 0.280E+01 0.586E-04 -.119E-03 -.112E-03 -.410E+02 0.123E+02 -.274E+02 0.432E+02 -.126E+02 0.296E+02 -.215E+01 0.361E+00 -.228E+01 0.977E-04 -.122E-04 0.846E-04 0.382E+02 -.541E+01 -.348E+02 -.408E+02 0.533E+01 0.364E+02 0.265E+01 0.851E-01 -.167E+01 0.352E-04 -.221E-04 -.295E-04 -.219E+02 -.267E+02 -.387E+02 0.242E+02 0.281E+02 0.404E+02 -.229E+01 -.143E+01 -.160E+01 -.551E-04 0.333E-04 -.384E-04 0.167E+02 -.337E+02 -.147E+01 -.193E+02 0.353E+02 0.246E+01 0.254E+01 -.161E+01 -.970E+00 -.781E-04 0.100E-03 0.645E-04 -.977E+01 -.172E+02 0.409E+02 0.102E+02 0.176E+02 -.438E+02 -.395E+00 -.384E+00 0.303E+01 0.942E-05 0.997E-04 -.793E-04 -.321E+02 -.241E+02 -.130E+02 0.346E+02 0.251E+02 0.145E+02 -.246E+01 -.976E+00 -.154E+01 -.206E-04 0.273E-04 0.122E-04 0.444E+02 -.949E+02 0.146E+02 -.476E+02 0.103E+03 -.155E+02 0.313E+01 -.770E+01 0.946E+00 0.284E-03 -.549E-03 0.132E-03 ----------------------------------------------------------------------------------------------- 0.101E+00 -.331E+02 -.144E+02 -.142E-13 0.426E-13 0.320E-13 -.800E-01 0.331E+02 0.144E+02 -.844E-03 -.403E-03 0.172E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68518 2.61688 4.91886 0.036635 0.046766 -0.034311 5.64494 5.06130 4.34037 -0.065921 -0.085978 0.081950 2.79332 3.50855 6.66849 0.041999 0.001341 0.117269 2.13371 5.76389 5.51308 -0.057679 -0.068927 -0.046767 3.26252 2.30588 5.66555 0.030155 0.061077 0.042532 6.00920 3.47855 4.49642 0.029766 -0.039648 0.012814 2.33741 5.04679 6.98955 0.037342 0.045035 -0.083271 5.88731 6.65417 4.03580 0.143254 0.018469 -0.064544 3.44418 1.09059 6.50187 -0.014882 -0.036518 -0.015346 2.23292 2.12505 4.61537 -0.090177 -0.068469 -0.079547 6.49782 2.96615 3.18876 -0.008881 -0.041968 -0.012210 7.02916 3.31165 5.56809 0.041145 0.018997 0.007899 1.07439 5.01500 7.78280 0.007695 0.010136 -0.032796 3.42129 5.72815 7.75419 -0.001916 -0.035383 0.030932 4.69953 7.41884 4.48895 -0.091204 0.060655 0.023928 6.08411 6.84598 2.56524 0.019395 0.043502 0.061646 7.09459 7.13132 4.78238 -0.031624 0.002222 -0.064384 1.76927 6.65643 5.43484 -0.025104 0.068689 0.054207 ----------------------------------------------------------------------------------- total drift: 0.020428 -0.013453 -0.008050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3429543471 eV energy without entropy= -90.3675291667 energy(sigma->0) = -90.35114595 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.222 2 1.230 2.987 0.004 4.222 3 1.232 2.986 0.004 4.223 4 1.243 2.953 0.010 4.205 5 0.670 0.959 0.315 1.943 6 0.668 0.960 0.316 1.944 7 0.672 0.960 0.303 1.935 8 0.686 0.979 0.207 1.872 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.15 15.78 1.17 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 163.121 User time (sec): 162.193 System time (sec): 0.928 Elapsed time (sec): 163.389 Maximum memory used (kb): 892740. Average memory used (kb): N/A Minor page faults: 128615 Major page faults: 0 Voluntary context switches: 5322