vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:26:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 6 1.64 5 1.65 2 0.570 0.452 0.403- 8 1.64 6 1.65 3 0.323 0.349 0.677- 5 1.64 7 1.65 4 0.376 0.579 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.219 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.911 0.430- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.535- 8 1.49 18 0.283 0.857 0.470- 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) 0.472280290 0.215446020 0.493710700 0.569725630 0.451960430 0.402749290 0.322801790 0.349008630 0.676551100 0.375597390 0.578646310 0.543211410 0.333095630 0.215016300 0.581824360 0.605931820 0.296880440 0.444966500 0.299890070 0.512236780 0.673142240 0.511279880 0.597068490 0.452811430 0.334640360 0.096644490 0.671323180 0.218542050 0.211934430 0.486613150 0.659277820 0.228972220 0.324193660 0.705301560 0.299678410 0.556231610 0.154868310 0.542460830 0.659284220 0.357361800 0.568182240 0.798513150 0.317132230 0.910615590 0.430053880 0.473993270 0.674003460 0.331405700 0.615048080 0.666498660 0.534574140 0.283318140 0.857264230 0.469897930 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) 0.47228029 0.21544602 0.49371070 0.56972563 0.45196043 0.40274929 0.32280179 0.34900863 0.67655110 0.37559739 0.57864631 0.54321141 0.33309563 0.21501630 0.58182436 0.60593182 0.29688044 0.44496650 0.29989007 0.51223678 0.67314224 0.51127988 0.59706849 0.45281143 0.33464036 0.09664449 0.67132318 0.21854205 0.21193443 0.48661315 0.65927782 0.22897222 0.32419366 0.70530156 0.29967841 0.55623161 0.15486831 0.54246083 0.65928422 0.35736180 0.56818224 0.79851315 0.31713223 0.91061559 0.43005388 0.47399327 0.67400346 0.33140570 0.61504808 0.66649866 0.53457414 0.28331814 0.85726423 0.46989793 position of ions in cartesian coordinates (Angst): 4.72280290 2.15446020 4.93710700 5.69725630 4.51960430 4.02749290 3.22801790 3.49008630 6.76551100 3.75597390 5.78646310 5.43211410 3.33095630 2.15016300 5.81824360 6.05931820 2.96880440 4.44966500 2.99890070 5.12236780 6.73142240 5.11279880 5.97068490 4.52811430 3.34640360 0.96644490 6.71323180 2.18542050 2.11934430 4.86613150 6.59277820 2.28972220 3.24193660 7.05301560 2.99678410 5.56231610 1.54868310 5.42460830 6.59284220 3.57361800 5.68182240 7.98513150 3.17132230 9.10615590 4.30053880 4.73993270 6.74003460 3.31405700 6.15048080 6.66498660 5.34574140 2.83318140 8.57264230 4.69897930 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 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) : 0.3740048E+03 (-0.1428074E+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 = 1066.11670933 -Hartree energ DENC = -2857.69377900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04257215 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01981369 eigenvalues EBANDS = -267.20534190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.00479227 eV energy without entropy = 373.98497858 energy(sigma->0) = 373.99818771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707395E+03 (-0.3581119E+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 = 1066.11670933 -Hartree energ DENC = -2857.69377900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04257215 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148865 eigenvalues EBANDS = -637.92654561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26526352 eV energy without entropy = 3.26377487 energy(sigma->0) = 3.26476731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9999839E+02 (-0.9966894E+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 = 1066.11670933 -Hartree energ DENC = -2857.69377900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04257215 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01434752 eigenvalues EBANDS = -737.93779823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73313024 eV energy without entropy = -96.74747775 energy(sigma->0) = -96.73791274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533088E+01 (-0.4522423E+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 = 1066.11670933 -Hartree energ DENC = -2857.69377900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04257215 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01775892 eigenvalues EBANDS = -742.47429727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26621788 eV energy without entropy = -101.28397680 energy(sigma->0) = -101.27213752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8873325E-01 (-0.8869194E-01) number of electron 49.9999948 magnetization augmentation part 2.7014431 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27730E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -2857.69377900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04257215 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01741362 eigenvalues EBANDS = -742.56268523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35495113 eV energy without entropy = -101.37236475 energy(sigma->0) = -101.36075567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8676761E+01 (-0.3099718E+01) number of electron 49.9999955 magnetization augmentation part 2.1319057 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -2959.70727732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88747321 PAW double counting = 3153.96952908 -3092.36142332 entropy T*S EENTRO = 0.01727616 eigenvalues EBANDS = -637.23562841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67819007 eV energy without entropy = -92.69546623 energy(sigma->0) = -92.68394879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8688428E+00 (-0.1725352E+00) number of electron 49.9999956 magnetization augmentation part 2.0464249 magnetization Broyden mixing: rms(total) = 0.47934E+00 rms(broyden)= 0.47927E+00 rms(prec ) = 0.58304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1130 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -2985.98403197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06684927 PAW double counting = 4864.91923035 -4803.43434329 entropy T*S EENTRO = 0.01513960 eigenvalues EBANDS = -612.14405176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80934728 eV energy without entropy = -91.82448688 energy(sigma->0) = -91.81439381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3757728E+00 (-0.5443129E-01) number of electron 49.9999956 magnetization augmentation part 2.0650610 magnetization Broyden mixing: rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00 rms(prec ) = 0.22138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1946 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3001.59167869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37372500 PAW double counting = 5633.06539601 -5571.59276752 entropy T*S EENTRO = 0.01385442 eigenvalues EBANDS = -597.45396421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43357447 eV energy without entropy = -91.44742888 energy(sigma->0) = -91.43819260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8099557E-01 (-0.1315336E-01) number of electron 49.9999956 magnetization augmentation part 2.0672876 magnetization Broyden mixing: rms(total) = 0.42307E-01 rms(broyden)= 0.42286E-01 rms(prec ) = 0.84979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5780 2.4335 1.0963 1.0963 1.6858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3017.28540435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37734705 PAW double counting = 5933.56228818 -5872.14232956 entropy T*S EENTRO = 0.01379141 eigenvalues EBANDS = -582.63013215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35257889 eV energy without entropy = -91.36637030 energy(sigma->0) = -91.35717603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8194220E-02 (-0.4415796E-02) number of electron 49.9999956 magnetization augmentation part 2.0567624 magnetization Broyden mixing: rms(total) = 0.29873E-01 rms(broyden)= 0.29861E-01 rms(prec ) = 0.52689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 2.4719 2.4719 0.9456 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3027.09777953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76302484 PAW double counting = 5945.56854604 -5884.16378850 entropy T*S EENTRO = 0.01410392 eigenvalues EBANDS = -573.18035198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34438467 eV energy without entropy = -91.35848860 energy(sigma->0) = -91.34908598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4355773E-02 (-0.1172445E-02) number of electron 49.9999956 magnetization augmentation part 2.0634272 magnetization Broyden mixing: rms(total) = 0.13079E-01 rms(broyden)= 0.13072E-01 rms(prec ) = 0.29046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 2.8079 1.9452 1.9452 0.9490 1.1595 1.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3028.33000866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67623132 PAW double counting = 5868.50203161 -5807.05237554 entropy T*S EENTRO = 0.01405526 eigenvalues EBANDS = -571.91053497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34874045 eV energy without entropy = -91.36279571 energy(sigma->0) = -91.35342553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3283771E-02 (-0.2944125E-03) number of electron 49.9999956 magnetization augmentation part 2.0643586 magnetization Broyden mixing: rms(total) = 0.11398E-01 rms(broyden)= 0.11397E-01 rms(prec ) = 0.19405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7585 3.4938 2.5380 2.0152 0.9843 0.9843 1.1470 1.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3031.29233272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77018060 PAW double counting = 5882.89488701 -5821.44024808 entropy T*S EENTRO = 0.01400358 eigenvalues EBANDS = -569.05037514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35202422 eV energy without entropy = -91.36602780 energy(sigma->0) = -91.35669208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.3481205E-02 (-0.1386194E-03) number of electron 49.9999956 magnetization augmentation part 2.0619753 magnetization Broyden mixing: rms(total) = 0.40892E-02 rms(broyden)= 0.40861E-02 rms(prec ) = 0.86912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8376 4.3776 2.5500 2.1568 1.2937 0.9499 1.0482 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3032.85198802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78547580 PAW double counting = 5883.91980529 -5822.46639017 entropy T*S EENTRO = 0.01405359 eigenvalues EBANDS = -567.50832244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35550542 eV energy without entropy = -91.36955901 energy(sigma->0) = -91.36018995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3015926E-02 (-0.5613090E-04) number of electron 49.9999956 magnetization augmentation part 2.0612639 magnetization Broyden mixing: rms(total) = 0.37414E-02 rms(broyden)= 0.37395E-02 rms(prec ) = 0.59623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9073 5.4300 2.6755 2.2764 1.5031 0.9266 1.1076 1.1076 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.49548917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79403380 PAW double counting = 5890.07766792 -5828.62563899 entropy T*S EENTRO = 0.01409390 eigenvalues EBANDS = -566.87504935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35852135 eV energy without entropy = -91.37261525 energy(sigma->0) = -91.36321932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1697188E-02 (-0.1459880E-04) number of electron 49.9999956 magnetization augmentation part 2.0610153 magnetization Broyden mixing: rms(total) = 0.32436E-02 rms(broyden)= 0.32433E-02 rms(prec ) = 0.46135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0045 6.3359 2.8738 2.3874 2.0034 1.1746 1.1746 0.9531 0.9531 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.67016273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79559900 PAW double counting = 5890.49080741 -5829.03997170 entropy T*S EENTRO = 0.01407327 eigenvalues EBANDS = -566.70242432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36021854 eV energy without entropy = -91.37429181 energy(sigma->0) = -91.36490963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1339341E-02 (-0.3312080E-04) number of electron 49.9999956 magnetization augmentation part 2.0623105 magnetization Broyden mixing: rms(total) = 0.19391E-02 rms(broyden)= 0.19369E-02 rms(prec ) = 0.26796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 6.8976 3.2542 2.5519 1.9856 1.1584 1.1584 1.2774 0.9480 0.9480 1.0799 1.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.53097047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78156910 PAW double counting = 5884.23548013 -5822.78190627 entropy T*S EENTRO = 0.01405315 eigenvalues EBANDS = -566.83164404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36155788 eV energy without entropy = -91.37561103 energy(sigma->0) = -91.36624226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3705605E-03 (-0.6768680E-05) number of electron 49.9999956 magnetization augmentation part 2.0621102 magnetization Broyden mixing: rms(total) = 0.11135E-02 rms(broyden)= 0.11130E-02 rms(prec ) = 0.14680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 7.0708 3.5822 2.6571 2.2800 1.7426 1.1088 1.1088 1.1058 1.1058 0.9144 0.9144 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.56570223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78360777 PAW double counting = 5885.68033021 -5824.22755355 entropy T*S EENTRO = 0.01407656 eigenvalues EBANDS = -566.79854772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36192844 eV energy without entropy = -91.37600500 energy(sigma->0) = -91.36662063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2345917E-03 (-0.3928344E-05) number of electron 49.9999956 magnetization augmentation part 2.0620273 magnetization Broyden mixing: rms(total) = 0.99727E-03 rms(broyden)= 0.99704E-03 rms(prec ) = 0.12348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0454 7.3126 4.1667 2.6715 2.4090 1.8622 1.1620 1.1620 1.0766 1.0766 0.9245 0.8908 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.52621435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78184900 PAW double counting = 5885.12441243 -5823.67136602 entropy T*S EENTRO = 0.01407793 eigenvalues EBANDS = -566.83678254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36216303 eV energy without entropy = -91.37624096 energy(sigma->0) = -91.36685567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4768844E-04 (-0.7523013E-06) number of electron 49.9999956 magnetization augmentation part 2.0618708 magnetization Broyden mixing: rms(total) = 0.43611E-03 rms(broyden)= 0.43592E-03 rms(prec ) = 0.57235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0137 7.4628 4.2302 2.7102 2.4110 1.8006 1.0604 1.0604 1.1879 1.1879 1.1058 1.1058 0.9482 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.53475333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78261637 PAW double counting = 5885.92294898 -5824.47023081 entropy T*S EENTRO = 0.01407225 eigenvalues EBANDS = -566.82872472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36221072 eV energy without entropy = -91.37628297 energy(sigma->0) = -91.36690147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3280311E-04 (-0.1254115E-05) number of electron 49.9999956 magnetization augmentation part 2.0619549 magnetization Broyden mixing: rms(total) = 0.41105E-03 rms(broyden)= 0.41057E-03 rms(prec ) = 0.52777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 7.7885 4.6097 2.6978 2.5461 1.8037 1.5824 1.0138 1.0138 1.1663 1.1663 1.1339 1.1339 0.9373 0.9373 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.52671620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78215236 PAW double counting = 5885.83834000 -5824.38552194 entropy T*S EENTRO = 0.01406551 eigenvalues EBANDS = -566.83642378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36224352 eV energy without entropy = -91.37630903 energy(sigma->0) = -91.36693202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1279789E-04 (-0.2820751E-06) number of electron 49.9999956 magnetization augmentation part 2.0619212 magnetization Broyden mixing: rms(total) = 0.34184E-03 rms(broyden)= 0.34182E-03 rms(prec ) = 0.43384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9838 7.8835 4.6595 2.7431 2.5591 1.8640 1.8640 1.0497 1.0497 1.0853 1.0853 1.1080 1.1080 0.9327 0.9327 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.53231103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78255157 PAW double counting = 5886.18584534 -5824.73321230 entropy T*S EENTRO = 0.01406809 eigenvalues EBANDS = -566.83105851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36225632 eV energy without entropy = -91.37632441 energy(sigma->0) = -91.36694568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4307533E-05 (-0.1512926E-06) number of electron 49.9999956 magnetization augmentation part 2.0619212 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.11670933 -Hartree energ DENC = -3033.53395316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78264192 PAW double counting = 5886.36530333 -5824.91273413 entropy T*S EENTRO = 0.01407041 eigenvalues EBANDS = -566.82944952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36226063 eV energy without entropy = -91.37633104 energy(sigma->0) = -91.36695076 -------------------------------------------------------------------------------------------------------- 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 -79.7015 2 -79.6890 3 -79.7465 4 -79.7585 5 -93.1575 6 -93.1334 7 -93.1998 8 -93.1301 9 -39.6916 10 -39.6667 11 -39.6760 12 -39.6304 13 -39.7249 14 -39.7247 15 -40.4479 16 -39.6450 17 -39.6437 18 -40.4503 E-fermi : -5.7129 XC(G=0): -2.6012 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3215 2.00000 2 -23.8015 2.00000 3 -23.7917 2.00000 4 -23.2496 2.00000 5 -14.3004 2.00000 6 -13.1110 2.00000 7 -13.0178 2.00000 8 -11.0764 2.00000 9 -10.2700 2.00000 10 -9.6526 2.00000 11 -9.3863 2.00000 12 -9.1848 2.00000 13 -9.1440 2.00000 14 -9.0498 2.00000 15 -8.8044 2.00000 16 -8.5077 2.00000 17 -8.1282 2.00000 18 -7.6781 2.00000 19 -7.6306 2.00000 20 -7.1801 2.00000 21 -6.9783 2.00000 22 -6.8655 2.00000 23 -6.2174 2.00210 24 -6.1768 2.00499 25 -5.8760 1.98773 26 0.1726 0.00000 27 0.3949 0.00000 28 0.5172 0.00000 29 0.5754 0.00000 30 0.7423 0.00000 31 1.2933 0.00000 32 1.4037 0.00000 33 1.4961 0.00000 34 1.5858 0.00000 35 1.7799 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3220 2.00000 2 -23.8020 2.00000 3 -23.7921 2.00000 4 -23.2502 2.00000 5 -14.3006 2.00000 6 -13.1115 2.00000 7 -13.0180 2.00000 8 -11.0769 2.00000 9 -10.2683 2.00000 10 -9.6549 2.00000 11 -9.3860 2.00000 12 -9.1862 2.00000 13 -9.1446 2.00000 14 -9.0502 2.00000 15 -8.8046 2.00000 16 -8.5082 2.00000 17 -8.1290 2.00000 18 -7.6786 2.00000 19 -7.6317 2.00000 20 -7.1813 2.00000 21 -6.9789 2.00000 22 -6.8665 2.00000 23 -6.2141 2.00226 24 -6.1776 2.00492 25 -5.8830 2.00375 26 0.2998 0.00000 27 0.3405 0.00000 28 0.5663 0.00000 29 0.6843 0.00000 30 0.7194 0.00000 31 0.9582 0.00000 32 1.3994 0.00000 33 1.5524 0.00000 34 1.6775 0.00000 35 1.6950 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.342E+02 0.183E+03 0.578E+02 0.348E+02 -.199E+03 -.654E+02 -.722E+00 0.159E+02 0.767E+01 0.319E-04 -.140E-04 0.258E-04 -.127E+03 -.443E+02 0.163E+03 0.132E+03 0.459E+02 -.181E+03 -.434E+01 -.168E+01 0.184E+02 0.997E-04 0.281E-03 -.541E-03 0.821E+02 0.573E+02 -.189E+03 -.796E+02 -.628E+02 0.208E+03 -.255E+01 0.568E+01 -.192E+02 -.359E-04 0.738E-04 0.686E-03 0.882E+02 -.157E+03 0.149E+02 -.100E+03 0.166E+03 -.228E+02 0.120E+02 -.946E+01 0.794E+01 -.140E-04 0.177E-03 0.589E-04 0.113E+03 0.139E+03 -.171E+02 -.116E+03 -.142E+03 0.171E+02 0.276E+01 0.227E+01 -.341E-01 -.349E-03 0.304E-03 0.557E-03 -.166E+03 0.798E+02 0.406E+02 0.169E+03 -.811E+02 -.405E+02 -.324E+01 0.135E+01 -.123E+00 0.196E-03 0.685E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3622606279 eV energy without entropy= -91.3763310391 energy(sigma->0) = -91.36695076 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.236 2.972 0.005 4.213 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.217 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.933 7 0.672 0.954 0.303 1.929 8 0.672 0.957 0.308 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.857 User time (sec): 157.585 System time (sec): 1.272 Elapsed time (sec): 159.155 Maximum memory used (kb): 894176. Average memory used (kb): N/A Minor page faults: 171995 Major page faults: 0 Voluntary context switches: 4088