vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:26:08 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 0.494- 5 1.63 6 1.64 2 0.584 0.460 0.409- 6 1.64 8 1.65 3 0.319 0.349 0.680- 5 1.65 7 1.65 4 0.377 0.573 0.541- 8 1.63 7 1.65 5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.63 3 1.65 6 0.610 0.303 0.449- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.65 3 1.65 8 0.511 0.601 0.452- 17 1.48 16 1.49 4 1.63 2 1.65 9 0.329 0.095 0.657- 5 1.49 10 0.218 0.224 0.479- 5 1.49 11 0.663 0.230 0.331- 6 1.48 12 0.706 0.296 0.562- 6 1.49 13 0.158 0.547 0.659- 7 1.48 14 0.363 0.568 0.796- 7 1.48 15 0.322 0.886 0.456- 18 0.75 16 0.465 0.672 0.329- 8 1.49 17 0.607 0.681 0.531- 8 1.48 18 0.276 0.827 0.455- 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) 0.470894750 0.227566460 0.493571950 0.584051050 0.459692690 0.408585260 0.319393060 0.348972960 0.679507560 0.377133750 0.573287350 0.541468150 0.330501210 0.220508030 0.576889940 0.609673550 0.302529090 0.448805260 0.301038470 0.512689560 0.674162970 0.510842690 0.601010330 0.451753200 0.328614090 0.095130570 0.657349920 0.217689460 0.223664350 0.479446120 0.662567930 0.230495100 0.330546330 0.705848440 0.295719360 0.562121730 0.158123240 0.547455510 0.659397490 0.363364310 0.567875430 0.796160080 0.322372330 0.885564620 0.455954820 0.464831860 0.672332770 0.329165230 0.607068340 0.681390810 0.530889380 0.276077700 0.826632890 0.455282420 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) 0.47089475 0.22756646 0.49357195 0.58405105 0.45969269 0.40858526 0.31939306 0.34897296 0.67950756 0.37713375 0.57328735 0.54146815 0.33050121 0.22050803 0.57688994 0.60967355 0.30252909 0.44880526 0.30103847 0.51268956 0.67416297 0.51084269 0.60101033 0.45175320 0.32861409 0.09513057 0.65734992 0.21768946 0.22366435 0.47944612 0.66256793 0.23049510 0.33054633 0.70584844 0.29571936 0.56212173 0.15812324 0.54745551 0.65939749 0.36336431 0.56787543 0.79616008 0.32237233 0.88556462 0.45595482 0.46483186 0.67233277 0.32916523 0.60706834 0.68139081 0.53088938 0.27607770 0.82663289 0.45528242 position of ions in cartesian coordinates (Angst): 4.70894750 2.27566460 4.93571950 5.84051050 4.59692690 4.08585260 3.19393060 3.48972960 6.79507560 3.77133750 5.73287350 5.41468150 3.30501210 2.20508030 5.76889940 6.09673550 3.02529090 4.48805260 3.01038470 5.12689560 6.74162970 5.10842690 6.01010330 4.51753200 3.28614090 0.95130570 6.57349920 2.17689460 2.23664350 4.79446120 6.62567930 2.30495100 3.30546330 7.05848440 2.95719360 5.62121730 1.58123240 5.47455510 6.59397490 3.63364310 5.67875430 7.96160080 3.22372330 8.85564620 4.55954820 4.64831860 6.72332770 3.29165230 6.07068340 6.81390810 5.30889380 2.76077700 8.26632890 4.55282420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3747771E+03 (-0.1428385E+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 = 1079.56416088 -Hartree energ DENC = -2870.12878039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11764666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00660254 eigenvalues EBANDS = -267.50732352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.77712416 eV energy without entropy = 374.77052163 energy(sigma->0) = 374.77492332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3710823E+03 (-0.3589029E+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 = 1079.56416088 -Hartree energ DENC = -2870.12878039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11764666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146142 eigenvalues EBANDS = -638.58446777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.69483878 eV energy without entropy = 3.69337737 energy(sigma->0) = 3.69435164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1004156E+03 (-0.1001045E+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 = 1079.56416088 -Hartree energ DENC = -2870.12878039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11764666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01433281 eigenvalues EBANDS = -739.01294312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72076516 eV energy without entropy = -96.73509798 energy(sigma->0) = -96.72554277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4544894E+01 (-0.4532507E+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 = 1079.56416088 -Hartree energ DENC = -2870.12878039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11764666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01776463 eigenvalues EBANDS = -743.56126906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26565930 eV energy without entropy = -101.28342392 energy(sigma->0) = -101.27158084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8926861E-01 (-0.8922114E-01) number of electron 50.0000117 magnetization augmentation part 2.7035516 magnetization Broyden mixing: rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01 rms(prec ) = 0.27809E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -2870.12878039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11764666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01741384 eigenvalues EBANDS = -743.65018689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35492790 eV energy without entropy = -101.37234174 energy(sigma->0) = -101.36073252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8703680E+01 (-0.3092484E+01) number of electron 50.0000098 magnetization augmentation part 2.1359971 magnetization Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01 rms(prec ) = 0.13255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -2972.35997626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96512697 PAW double counting = 3165.95716298 -3104.35759903 entropy T*S EENTRO = 0.01866009 eigenvalues EBANDS = -638.07393489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65124805 eV energy without entropy = -92.66990814 energy(sigma->0) = -92.65746808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8761051E+00 (-0.1744365E+00) number of electron 50.0000097 magnetization augmentation part 2.0490261 magnetization Broyden mixing: rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00 rms(prec ) = 0.58373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.1166 1.4415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -2999.16742536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16923542 PAW double counting = 4899.79398033 -4838.32711527 entropy T*S EENTRO = 0.01603268 eigenvalues EBANDS = -612.45916280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77514291 eV energy without entropy = -91.79117560 energy(sigma->0) = -91.78048714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3780028E+00 (-0.5473494E-01) number of electron 50.0000098 magnetization augmentation part 2.0682227 magnetization Broyden mixing: rms(total) = 0.16228E+00 rms(broyden)= 0.16226E+00 rms(prec ) = 0.22120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1946 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3014.80699386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47282625 PAW double counting = 5674.50314366 -5613.04981095 entropy T*S EENTRO = 0.01413814 eigenvalues EBANDS = -597.72975547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39714015 eV energy without entropy = -91.41127829 energy(sigma->0) = -91.40185286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8111192E-01 (-0.1321071E-01) number of electron 50.0000098 magnetization augmentation part 2.0704618 magnetization Broyden mixing: rms(total) = 0.42294E-01 rms(broyden)= 0.42272E-01 rms(prec ) = 0.85039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5814 2.4339 1.0981 1.0981 1.6953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3030.53122146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47505279 PAW double counting = 5979.07995208 -5917.68052270 entropy T*S EENTRO = 0.01396581 eigenvalues EBANDS = -582.87256683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31602823 eV energy without entropy = -91.32999404 energy(sigma->0) = -91.32068350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8263728E-02 (-0.4446348E-02) number of electron 50.0000098 magnetization augmentation part 2.0599854 magnetization Broyden mixing: rms(total) = 0.29934E-01 rms(broyden)= 0.29922E-01 rms(prec ) = 0.52606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6517 2.4871 2.4871 0.9538 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3040.42090247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86342291 PAW double counting = 5991.61809157 -5930.23390423 entropy T*S EENTRO = 0.01431275 eigenvalues EBANDS = -573.34809710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30776450 eV energy without entropy = -91.32207725 energy(sigma->0) = -91.31253542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4508053E-02 (-0.1240705E-02) number of electron 50.0000098 magnetization augmentation part 2.0668465 magnetization Broyden mixing: rms(total) = 0.13716E-01 rms(broyden)= 0.13708E-01 rms(prec ) = 0.29234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 2.7989 1.9221 1.9221 0.9561 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3041.65369998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77401682 PAW double counting = 5912.08901405 -5850.65845694 entropy T*S EENTRO = 0.01427383 eigenvalues EBANDS = -572.07673242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31227255 eV energy without entropy = -91.32654638 energy(sigma->0) = -91.31703050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2996023E-02 (-0.2757176E-03) number of electron 50.0000098 magnetization augmentation part 2.0671872 magnetization Broyden mixing: rms(total) = 0.10482E-01 rms(broyden)= 0.10481E-01 rms(prec ) = 0.18946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7576 3.4970 2.5060 2.0415 1.1509 1.1509 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3044.57154613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87218778 PAW double counting = 5929.89883479 -5868.46597008 entropy T*S EENTRO = 0.01422932 eigenvalues EBANDS = -569.26231633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31526858 eV energy without entropy = -91.32949790 energy(sigma->0) = -91.32001168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3446724E-02 (-0.1289035E-03) number of electron 50.0000098 magnetization augmentation part 2.0653444 magnetization Broyden mixing: rms(total) = 0.44540E-02 rms(broyden)= 0.44517E-02 rms(prec ) = 0.90923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 4.1266 2.5193 2.1534 0.9440 1.3188 1.1138 1.1825 1.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.16182029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88596280 PAW double counting = 5928.42128048 -5866.98813563 entropy T*S EENTRO = 0.01428298 eigenvalues EBANDS = -567.68959772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31871530 eV energy without entropy = -91.33299828 energy(sigma->0) = -91.32347629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3307991E-02 (-0.7065657E-04) number of electron 50.0000098 magnetization augmentation part 2.0648283 magnetization Broyden mixing: rms(total) = 0.33738E-02 rms(broyden)= 0.33713E-02 rms(prec ) = 0.57129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8967 5.3948 2.6718 2.2959 1.4701 0.9231 1.0895 1.0895 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.77990733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89123280 PAW double counting = 5934.09859077 -5872.66679498 entropy T*S EENTRO = 0.01435161 eigenvalues EBANDS = -567.07880825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32202329 eV energy without entropy = -91.33637491 energy(sigma->0) = -91.32680716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1355849E-02 (-0.1774542E-04) number of electron 50.0000098 magnetization augmentation part 2.0641887 magnetization Broyden mixing: rms(total) = 0.35452E-02 rms(broyden)= 0.35446E-02 rms(prec ) = 0.49963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9404 5.9315 2.7215 2.3573 1.9185 0.9589 0.9589 1.1170 1.1170 1.1617 1.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3047.01530316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89726346 PAW double counting = 5936.81025647 -5875.38022014 entropy T*S EENTRO = 0.01433639 eigenvalues EBANDS = -566.84902423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32337914 eV energy without entropy = -91.33771553 energy(sigma->0) = -91.32815794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1428734E-02 (-0.3617288E-04) number of electron 50.0000098 magnetization augmentation part 2.0652878 magnetization Broyden mixing: rms(total) = 0.18390E-02 rms(broyden)= 0.18363E-02 rms(prec ) = 0.26659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 6.8587 3.2042 2.5376 1.9579 1.2719 1.1632 1.1632 0.9550 0.9550 1.0113 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.89234645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88426477 PAW double counting = 5930.48908696 -5869.05637254 entropy T*S EENTRO = 0.01430237 eigenvalues EBANDS = -566.96305507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32480788 eV energy without entropy = -91.33911025 energy(sigma->0) = -91.32957533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3914290E-03 (-0.5163063E-05) number of electron 50.0000098 magnetization augmentation part 2.0653576 magnetization Broyden mixing: rms(total) = 0.13775E-02 rms(broyden)= 0.13772E-02 rms(prec ) = 0.18132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9737 6.9802 3.3250 2.5515 2.1940 1.4977 1.0289 1.0289 1.1312 1.1312 0.9115 0.9521 0.9521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.88375191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88345314 PAW double counting = 5931.17649035 -5869.74401884 entropy T*S EENTRO = 0.01431956 eigenvalues EBANDS = -566.97100369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32519930 eV energy without entropy = -91.33951887 energy(sigma->0) = -91.32997249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2364381E-03 (-0.4733055E-05) number of electron 50.0000098 magnetization augmentation part 2.0653614 magnetization Broyden mixing: rms(total) = 0.11316E-02 rms(broyden)= 0.11309E-02 rms(prec ) = 0.14071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0105 7.2232 3.9067 2.5170 2.5170 1.7706 1.1586 1.1586 1.0542 1.0542 0.9208 0.9208 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.84606567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88131218 PAW double counting = 5930.46095103 -5869.02821685 entropy T*S EENTRO = 0.01433183 eigenvalues EBANDS = -567.00706034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32543574 eV energy without entropy = -91.33976757 energy(sigma->0) = -91.33021302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9895933E-04 (-0.1531317E-05) number of electron 50.0000098 magnetization augmentation part 2.0651297 magnetization Broyden mixing: rms(total) = 0.56595E-03 rms(broyden)= 0.56570E-03 rms(prec ) = 0.73438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0119 7.5627 4.2923 2.7397 2.3361 1.8607 1.0045 1.0045 1.1516 1.1516 1.0799 1.0799 0.9539 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.86703810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88299894 PAW double counting = 5931.75154934 -5870.31946623 entropy T*S EENTRO = 0.01433233 eigenvalues EBANDS = -566.98722306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32553470 eV energy without entropy = -91.33986703 energy(sigma->0) = -91.33031215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2679568E-04 (-0.6407657E-06) number of electron 50.0000098 magnetization augmentation part 2.0650155 magnetization Broyden mixing: rms(total) = 0.23825E-03 rms(broyden)= 0.23794E-03 rms(prec ) = 0.33289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 7.6625 4.4274 2.6826 2.3668 1.9322 1.0311 1.0311 1.1477 1.1477 1.2106 1.1085 1.1085 0.9150 0.9150 0.8422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.87499159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88366352 PAW double counting = 5931.96840682 -5870.53642003 entropy T*S EENTRO = 0.01432656 eigenvalues EBANDS = -566.97985887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32556150 eV energy without entropy = -91.33988806 energy(sigma->0) = -91.33033702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1886524E-04 (-0.4187331E-06) number of electron 50.0000098 magnetization augmentation part 2.0650308 magnetization Broyden mixing: rms(total) = 0.20063E-03 rms(broyden)= 0.20045E-03 rms(prec ) = 0.26426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 7.9083 4.8623 2.7933 2.7933 2.1218 1.8076 1.0040 1.0040 1.1350 1.1350 1.0303 1.0303 0.9173 0.9173 0.9045 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.86984347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88346688 PAW double counting = 5931.91242623 -5870.48041571 entropy T*S EENTRO = 0.01432408 eigenvalues EBANDS = -566.98485045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32558036 eV energy without entropy = -91.33990444 energy(sigma->0) = -91.33035506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1220907E-04 (-0.2027263E-06) number of electron 50.0000098 magnetization augmentation part 2.0650398 magnetization Broyden mixing: rms(total) = 0.21302E-03 rms(broyden)= 0.21299E-03 rms(prec ) = 0.26817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.9678 4.9446 2.9665 2.6397 2.1669 1.8440 1.0687 1.0687 1.1287 1.1287 1.0324 1.0324 1.0234 1.0234 0.9206 0.9206 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.86489248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88321645 PAW double counting = 5931.77415464 -5870.34212258 entropy T*S EENTRO = 0.01432381 eigenvalues EBANDS = -566.98958448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32559257 eV energy without entropy = -91.33991638 energy(sigma->0) = -91.33036718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1342011E-05 (-0.5519894E-07) number of electron 50.0000098 magnetization augmentation part 2.0650398 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.56416088 -Hartree energ DENC = -3046.86582642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88323366 PAW double counting = 5931.83523181 -5870.40317731 entropy T*S EENTRO = 0.01432596 eigenvalues EBANDS = -566.98869369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32559391 eV energy without entropy = -91.33991987 energy(sigma->0) = -91.33036923 -------------------------------------------------------------------------------------------------------- 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 -79.7124 2 -79.7122 3 -79.6995 4 -79.7427 5 -93.1362 6 -93.1210 7 -93.1758 8 -93.1360 9 -39.6797 10 -39.6340 11 -39.6591 12 -39.6031 13 -39.7888 14 -39.8027 15 -40.4315 16 -39.6249 17 -39.6868 18 -40.4412 E-fermi : -5.7071 XC(G=0): -2.5982 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3325 2.00000 2 -23.8088 2.00000 3 -23.7879 2.00000 4 -23.2459 2.00000 5 -14.3121 2.00000 6 -13.1804 2.00000 7 -12.9710 2.00000 8 -11.0838 2.00000 9 -10.2842 2.00000 10 -9.6414 2.00000 11 -9.4240 2.00000 12 -9.1970 2.00000 13 -9.1775 2.00000 14 -9.0111 2.00000 15 -8.7986 2.00000 16 -8.5388 2.00000 17 -8.1325 2.00000 18 -7.6612 2.00000 19 -7.6122 2.00000 20 -7.1968 2.00000 21 -6.9868 2.00000 22 -6.8596 2.00000 23 -6.1918 2.00324 24 -6.1727 2.00483 25 -5.8714 1.99067 26 0.1759 0.00000 27 0.3979 0.00000 28 0.5102 0.00000 29 0.5689 0.00000 30 0.7413 0.00000 31 1.3030 0.00000 32 1.3852 0.00000 33 1.5020 0.00000 34 1.6141 0.00000 35 1.6841 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3330 2.00000 2 -23.8092 2.00000 3 -23.7883 2.00000 4 -23.2464 2.00000 5 -14.3123 2.00000 6 -13.1809 2.00000 7 -12.9712 2.00000 8 -11.0843 2.00000 9 -10.2826 2.00000 10 -9.6437 2.00000 11 -9.4237 2.00000 12 -9.1979 2.00000 13 -9.1783 2.00000 14 -9.0116 2.00000 15 -8.7988 2.00000 16 -8.5391 2.00000 17 -8.1333 2.00000 18 -7.6626 2.00000 19 -7.6125 2.00000 20 -7.1978 2.00000 21 -6.9875 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-.164E-01 0.777E+01 0.895E+01 0.252E-03 0.474E-03 0.423E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70895 2.27566 4.93572 0.087084 -0.049459 -0.123303 5.84051 4.59693 4.08585 -0.119517 0.093525 0.002375 3.19393 3.48973 6.79508 -0.091203 0.030593 0.053357 3.77134 5.73287 5.41468 -0.208708 -0.096410 0.194502 3.30501 2.20508 5.76890 -0.120568 -0.042362 0.069972 6.09674 3.02529 4.48805 0.064341 -0.093224 0.023752 3.01038 5.12690 6.74163 0.194508 -0.147134 -0.282487 5.10843 6.01010 4.51753 0.070072 -0.017095 -0.244962 3.28614 0.95131 6.57350 0.018373 0.104657 0.002858 2.17689 2.23664 4.79446 0.010055 0.009024 0.012119 6.62568 2.30495 3.30546 -0.005229 0.051208 -0.084977 7.05848 2.95719 5.62122 0.024468 0.047070 0.052278 1.58123 5.47456 6.59397 -0.151610 0.025212 0.065686 3.63364 5.67875 7.96160 0.007946 0.067501 0.175938 3.22372 8.85565 4.55955 0.009689 0.077906 -0.002112 4.64832 6.72333 3.29165 0.151613 -0.120116 0.035578 6.07068 6.81391 5.30889 0.097973 0.074465 0.046347 2.76078 8.26633 4.55282 -0.039286 -0.015361 0.003081 ----------------------------------------------------------------------------------- total drift: 0.006339 0.010013 0.007786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3255939138 eV energy without entropy= -91.3399198746 energy(sigma->0) = -91.33036923 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.005 4.222 2 1.236 2.972 0.005 4.213 3 1.238 2.967 0.005 4.210 4 1.234 2.982 0.005 4.221 5 0.672 0.957 0.308 1.937 6 0.671 0.958 0.309 1.938 7 0.675 0.959 0.305 1.938 8 0.672 0.957 0.308 1.938 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.153 0.001 0.000 0.154 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.319 User time (sec): 161.395 System time (sec): 0.924 Elapsed time (sec): 162.897 Maximum memory used (kb): 895256. Average memory used (kb): N/A Minor page faults: 178358 Major page faults: 0 Voluntary context switches: 5517