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 05:32:39 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 0.475 0.225 0.486- 5 1.64 6 1.64 2 0.570 0.475 0.460- 6 1.63 8 1.63 3 0.305 0.354 0.653- 7 1.64 5 1.64 4 0.330 0.577 0.507- 7 1.66 8 1.70 5 0.332 0.217 0.566- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.608 0.317 0.456- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.286 0.517 0.655- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.485 0.613 0.447- 16 1.49 17 1.50 2 1.63 4 1.70 9 0.337 0.105 0.662- 5 1.48 10 0.224 0.203 0.465- 5 1.48 11 0.658 0.285 0.320- 6 1.49 12 0.711 0.295 0.562- 6 1.49 13 0.145 0.546 0.694- 7 1.49 14 0.379 0.580 0.753- 7 1.49 15 0.390 0.812 0.527- 18 0.76 16 0.469 0.659 0.306- 8 1.49 17 0.583 0.708 0.509- 8 1.50 18 0.323 0.783 0.504- 15 0.76 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) 0.474751750 0.225192120 0.486139790 0.570315230 0.475285220 0.460219760 0.305076810 0.353768330 0.653411040 0.330384860 0.577426970 0.506898080 0.331644100 0.217349870 0.565676770 0.607533150 0.317091720 0.456487010 0.286253670 0.516747190 0.654942590 0.484881130 0.613391580 0.446634360 0.336680220 0.104923260 0.661703730 0.224019240 0.203363840 0.464698650 0.657853100 0.285261040 0.320108410 0.711137080 0.294809050 0.561848970 0.145058340 0.546264680 0.693645420 0.378602240 0.579868920 0.753032240 0.390266320 0.811891340 0.526502170 0.469227680 0.658811120 0.305900220 0.582979760 0.707812720 0.509485080 0.323421240 0.783258910 0.503723800 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) 0.47475175 0.22519212 0.48613979 0.57031523 0.47528522 0.46021976 0.30507681 0.35376833 0.65341104 0.33038486 0.57742697 0.50689808 0.33164410 0.21734987 0.56567677 0.60753315 0.31709172 0.45648701 0.28625367 0.51674719 0.65494259 0.48488113 0.61339158 0.44663436 0.33668022 0.10492326 0.66170373 0.22401924 0.20336384 0.46469865 0.65785310 0.28526104 0.32010841 0.71113708 0.29480905 0.56184897 0.14505834 0.54626468 0.69364542 0.37860224 0.57986892 0.75303224 0.39026632 0.81189134 0.52650217 0.46922768 0.65881112 0.30590022 0.58297976 0.70781272 0.50948508 0.32342124 0.78325891 0.50372380 position of ions in cartesian coordinates (Angst): 4.74751750 2.25192120 4.86139790 5.70315230 4.75285220 4.60219760 3.05076810 3.53768330 6.53411040 3.30384860 5.77426970 5.06898080 3.31644100 2.17349870 5.65676770 6.07533150 3.17091720 4.56487010 2.86253670 5.16747190 6.54942590 4.84881130 6.13391580 4.46634360 3.36680220 1.04923260 6.61703730 2.24019240 2.03363840 4.64698650 6.57853100 2.85261040 3.20108410 7.11137080 2.94809050 5.61848970 1.45058340 5.46264680 6.93645420 3.78602240 5.79868920 7.53032240 3.90266320 8.11891340 5.26502170 4.69227680 6.58811120 3.05900220 5.82979760 7.07812720 5.09485080 3.23421240 7.83258910 5.03723800 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 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 : 640 total energy-change (2. order) : 0.3714582E+03 (-0.1435093E+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 = 1152.40224153 -Hartree energ DENC = -2942.94637861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46948939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00885342 eigenvalues EBANDS = -271.18308162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.45823526 eV energy without entropy = 371.46708868 energy(sigma->0) = 371.46118640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3669207E+03 (-0.3549157E+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 = 1152.40224153 -Hartree energ DENC = -2942.94637861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46948939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00413603 eigenvalues EBANDS = -638.11672246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.53758387 eV energy without entropy = 4.53344784 energy(sigma->0) = 4.53620520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1003943E+03 (-0.1000529E+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 = 1152.40224153 -Hartree energ DENC = -2942.94637861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46948939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01575086 eigenvalues EBANDS = -738.52267679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.85675563 eV energy without entropy = -95.87250649 energy(sigma->0) = -95.86200591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4640574E+01 (-0.4627986E+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 = 1152.40224153 -Hartree energ DENC = -2942.94637861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46948939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02189909 eigenvalues EBANDS = -743.16939895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.49732956 eV energy without entropy = -100.51922865 energy(sigma->0) = -100.50462926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9344503E-01 (-0.9339104E-01) number of electron 49.9999903 magnetization augmentation part 2.6968708 magnetization Broyden mixing: rms(total) = 0.22636E+01 rms(broyden)= 0.22627E+01 rms(prec ) = 0.27646E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -2942.94637861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46948939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02155213 eigenvalues EBANDS = -743.26249702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.59077459 eV energy without entropy = -100.61232672 energy(sigma->0) = -100.59795863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8590132E+01 (-0.3060886E+01) number of electron 49.9999915 magnetization augmentation part 2.1322584 magnetization Broyden mixing: rms(total) = 0.11835E+01 rms(broyden)= 0.11832E+01 rms(prec ) = 0.13151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3044.77403774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19966806 PAW double counting = 3148.72589144 -3087.10421306 entropy T*S EENTRO = 0.02014111 eigenvalues EBANDS = -638.10548510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.00064256 eV energy without entropy = -92.02078367 energy(sigma->0) = -92.00735626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8331129E+00 (-0.1765178E+00) number of electron 49.9999916 magnetization augmentation part 2.0412069 magnetization Broyden mixing: rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00 rms(prec ) = 0.58536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 1.1256 1.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3071.93584144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34543844 PAW double counting = 4858.17055065 -4796.67774336 entropy T*S EENTRO = 0.01750542 eigenvalues EBANDS = -612.12483211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16752968 eV energy without entropy = -91.18503510 energy(sigma->0) = -91.17336482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3770959E+00 (-0.5444886E-01) number of electron 49.9999916 magnetization augmentation part 2.0633868 magnetization Broyden mixing: rms(total) = 0.16632E+00 rms(broyden)= 0.16631E+00 rms(prec ) = 0.22768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.1900 1.1089 1.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3087.44169416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58231044 PAW double counting = 5594.60875500 -5533.11840379 entropy T*S EENTRO = 0.01517084 eigenvalues EBANDS = -597.47396481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79043375 eV energy without entropy = -90.80560459 energy(sigma->0) = -90.79549070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9026517E-01 (-0.1288288E-01) number of electron 49.9999916 magnetization augmentation part 2.0643612 magnetization Broyden mixing: rms(total) = 0.42151E-01 rms(broyden)= 0.42128E-01 rms(prec ) = 0.87038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 2.3938 1.0906 1.0906 1.5843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3103.89925293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59854346 PAW double counting = 5900.31456195 -5838.88160361 entropy T*S EENTRO = 0.01452354 eigenvalues EBANDS = -581.88433371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70016858 eV energy without entropy = -90.71469212 energy(sigma->0) = -90.70500976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1014962E-01 (-0.3823373E-02) number of electron 49.9999916 magnetization augmentation part 2.0556028 magnetization Broyden mixing: rms(total) = 0.28716E-01 rms(broyden)= 0.28706E-01 rms(prec ) = 0.54108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6613 2.5182 2.5182 0.9600 1.1549 1.1549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3113.19697025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95809454 PAW double counting = 5915.35694590 -5853.93496848 entropy T*S EENTRO = 0.01461202 eigenvalues EBANDS = -572.92512542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69001897 eV energy without entropy = -90.70463099 energy(sigma->0) = -90.69488964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4346263E-02 (-0.1028561E-02) number of electron 49.9999916 magnetization augmentation part 2.0617458 magnetization Broyden mixing: rms(total) = 0.15153E-01 rms(broyden)= 0.15145E-01 rms(prec ) = 0.30611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 2.6961 2.0893 1.5162 0.9740 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3115.71002898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91213271 PAW double counting = 5832.80304195 -5771.33683326 entropy T*S EENTRO = 0.01468127 eigenvalues EBANDS = -570.41475165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69436523 eV energy without entropy = -90.70904651 energy(sigma->0) = -90.69925899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2417748E-02 (-0.2086584E-03) number of electron 49.9999916 magnetization augmentation part 2.0601834 magnetization Broyden mixing: rms(total) = 0.87525E-02 rms(broyden)= 0.87515E-02 rms(prec ) = 0.19685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7875 3.6500 2.5472 2.0385 1.1334 1.1334 0.9679 1.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3118.28534776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00721524 PAW double counting = 5855.78351458 -5794.31972169 entropy T*S EENTRO = 0.01455171 eigenvalues EBANDS = -567.93438778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69678298 eV energy without entropy = -90.71133469 energy(sigma->0) = -90.70163355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4341994E-02 (-0.1944076E-03) number of electron 49.9999916 magnetization augmentation part 2.0597825 magnetization Broyden mixing: rms(total) = 0.60529E-02 rms(broyden)= 0.60506E-02 rms(prec ) = 0.10607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6975 3.6092 2.3291 2.3291 0.9402 1.1189 1.1189 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3120.24762100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01880526 PAW double counting = 5848.67948452 -5787.20757622 entropy T*S EENTRO = 0.01448457 eigenvalues EBANDS = -565.99609483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70112497 eV energy without entropy = -90.71560954 energy(sigma->0) = -90.70595316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2523464E-02 (-0.5944935E-04) number of electron 49.9999916 magnetization augmentation part 2.0598057 magnetization Broyden mixing: rms(total) = 0.31943E-02 rms(broyden)= 0.31921E-02 rms(prec ) = 0.66137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8562 5.1377 2.6152 2.3129 0.9166 1.2527 1.1310 1.1310 1.1044 1.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3120.67538714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02484891 PAW double counting = 5852.67570714 -5791.20588006 entropy T*S EENTRO = 0.01462344 eigenvalues EBANDS = -565.57495345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70364844 eV energy without entropy = -90.71827188 energy(sigma->0) = -90.70852292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2556950E-02 (-0.4326531E-04) number of electron 49.9999916 magnetization augmentation part 2.0590717 magnetization Broyden mixing: rms(total) = 0.34704E-02 rms(broyden)= 0.34688E-02 rms(prec ) = 0.51548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8779 5.8639 2.7537 2.2954 1.8291 1.1111 1.1111 0.9503 0.9503 0.9572 0.9572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3121.11731357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02899847 PAW double counting = 5856.45993692 -5794.99271173 entropy T*S EENTRO = 0.01466059 eigenvalues EBANDS = -565.13716880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70620539 eV energy without entropy = -90.72086598 energy(sigma->0) = -90.71109225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1131768E-02 (-0.1313246E-04) number of electron 49.9999916 magnetization augmentation part 2.0592203 magnetization Broyden mixing: rms(total) = 0.15393E-02 rms(broyden)= 0.15389E-02 rms(prec ) = 0.26154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 6.9110 3.2540 2.5642 1.9535 1.3034 1.1540 1.1540 0.9502 0.9403 1.0538 1.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3121.10714370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02270551 PAW double counting = 5855.01964386 -5793.55171064 entropy T*S EENTRO = 0.01461331 eigenvalues EBANDS = -565.14283822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70733716 eV energy without entropy = -90.72195046 energy(sigma->0) = -90.71220826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9429920E-03 (-0.2027962E-04) number of electron 49.9999916 magnetization augmentation part 2.0597184 magnetization Broyden mixing: rms(total) = 0.18406E-02 rms(broyden)= 0.18393E-02 rms(prec ) = 0.23861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9840 7.0680 3.4883 2.5750 2.0849 1.5166 1.1332 1.1332 0.9323 0.9507 0.9507 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3121.01362583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01664655 PAW double counting = 5853.95183058 -5792.48264006 entropy T*S EENTRO = 0.01457311 eigenvalues EBANDS = -565.23245722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70828015 eV energy without entropy = -90.72285325 energy(sigma->0) = -90.71313785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1869240E-03 (-0.2940935E-05) number of electron 49.9999916 magnetization augmentation part 2.0594924 magnetization Broyden mixing: rms(total) = 0.10432E-02 rms(broyden)= 0.10430E-02 rms(prec ) = 0.13401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9847 7.2659 3.8387 2.5802 2.3468 1.6800 1.0843 1.0843 1.1136 1.1136 1.0287 1.0287 0.9252 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3121.02240238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01706569 PAW double counting = 5853.43261730 -5791.96367013 entropy T*S EENTRO = 0.01460757 eigenvalues EBANDS = -565.22407783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70846707 eV energy without entropy = -90.72307464 energy(sigma->0) = -90.71333626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1079173E-03 (-0.3653194E-05) number of electron 49.9999916 magnetization augmentation part 2.0593585 magnetization Broyden mixing: rms(total) = 0.63434E-03 rms(broyden)= 0.63340E-03 rms(prec ) = 0.83671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9734 7.4189 4.1227 2.4894 2.4894 1.7988 1.1418 1.1418 1.0417 0.9992 0.9205 1.0282 1.0282 1.0038 1.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3121.00246239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01618504 PAW double counting = 5853.03120726 -5791.56204019 entropy T*S EENTRO = 0.01462831 eigenvalues EBANDS = -565.24348574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70857499 eV energy without entropy = -90.72320330 energy(sigma->0) = -90.71345109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3816658E-04 (-0.6122189E-06) number of electron 49.9999916 magnetization augmentation part 2.0594233 magnetization Broyden mixing: rms(total) = 0.21364E-03 rms(broyden)= 0.21347E-03 rms(prec ) = 0.32004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0102 7.7870 4.5431 2.6756 2.6756 1.8588 1.0643 1.0643 1.3039 1.1576 1.1576 1.0159 1.0159 0.9739 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3120.98875940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01581848 PAW double counting = 5853.16675640 -5791.69757741 entropy T*S EENTRO = 0.01460837 eigenvalues EBANDS = -565.25685232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70861316 eV energy without entropy = -90.72322153 energy(sigma->0) = -90.71348261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3374147E-04 (-0.8042891E-06) number of electron 49.9999916 magnetization augmentation part 2.0594282 magnetization Broyden mixing: rms(total) = 0.28080E-03 rms(broyden)= 0.28054E-03 rms(prec ) = 0.35940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9861 7.8536 4.7537 2.8290 2.6122 1.8098 1.8098 0.9722 0.9722 1.0703 1.0703 1.1518 1.1518 0.9953 0.9953 0.9298 0.8007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3120.99068540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01608798 PAW double counting = 5853.30264761 -5791.83347688 entropy T*S EENTRO = 0.01459950 eigenvalues EBANDS = -565.25521243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70864690 eV energy without entropy = -90.72324640 energy(sigma->0) = -90.71351340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.8074302E-05 (-0.1199561E-06) number of electron 49.9999916 magnetization augmentation part 2.0594282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.40224153 -Hartree energ DENC = -3120.99467206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01625601 PAW double counting = 5853.37735776 -5791.90817338 entropy T*S EENTRO = 0.01460327 eigenvalues EBANDS = -565.25141930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70865497 eV energy without entropy = -90.72325824 energy(sigma->0) = -90.71352273 -------------------------------------------------------------------------------------------------------- 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 -79.6703 2 -79.6505 3 -79.6695 4 -79.5890 5 -93.0968 6 -93.0692 7 -93.1639 8 -93.2613 9 -39.6875 10 -39.6573 11 -39.5967 12 -39.5803 13 -39.8031 14 -39.6406 15 -40.6758 16 -39.7266 17 -39.6515 18 -40.7910 E-fermi : -5.6675 XC(G=0): -2.5616 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2982 2.00000 2 -23.7550 2.00000 3 -23.7157 2.00000 4 -23.1575 2.00000 5 -14.2515 2.00000 6 -13.2030 2.00000 7 -12.8455 2.00000 8 -11.0848 2.00000 9 -10.6943 2.00000 10 -9.7553 2.00000 11 -9.5725 2.00000 12 -9.2748 2.00000 13 -9.1796 2.00000 14 -8.8701 2.00000 15 -8.6429 2.00000 16 -8.3945 2.00000 17 -8.1985 2.00000 18 -7.5303 2.00000 19 -7.3935 2.00000 20 -7.1551 2.00000 21 -7.0171 2.00000 22 -6.4772 2.00000 23 -6.2108 2.00084 24 -6.1060 2.00819 25 -5.8258 1.97567 26 0.1534 0.00000 27 0.2486 0.00000 28 0.4407 0.00000 29 0.6184 0.00000 30 0.8585 0.00000 31 1.3009 0.00000 32 1.3933 0.00000 33 1.4679 0.00000 34 1.5917 0.00000 35 1.6050 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2986 2.00000 2 -23.7555 2.00000 3 -23.7162 2.00000 4 -23.1580 2.00000 5 -14.2517 2.00000 6 -13.2033 2.00000 7 -12.8459 2.00000 8 -11.0854 2.00000 9 -10.6942 2.00000 10 -9.7537 2.00000 11 -9.5734 2.00000 12 -9.2780 2.00000 13 -9.1804 2.00000 14 -8.8704 2.00000 15 -8.6426 2.00000 16 -8.3947 2.00000 17 -8.1984 2.00000 18 -7.5312 2.00000 19 -7.3946 2.00000 20 -7.1562 2.00000 21 -7.0178 2.00000 22 -6.4785 2.00000 23 -6.2111 2.00083 24 -6.1056 2.00825 25 -5.8301 1.98644 26 0.2111 0.00000 27 0.3595 0.00000 28 0.4251 0.00000 29 0.7116 0.00000 30 0.7973 0.00000 31 1.0713 0.00000 32 1.4042 0.00000 33 1.4738 0.00000 34 1.5480 0.00000 35 1.6864 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-205.13357 -0.07991 0.03838 -0.44562 Local -1933.26736 -3621.88984 -444.12833 137.54048 142.18341 1010.20497 n-local 15.30439 13.96092 14.83385 1.01505 -1.14612 0.01343 augment 7.31803 7.05954 8.09157 -0.09962 0.12045 0.54083 Kinetic 741.93337 735.32613 766.05407 -1.76231 1.50041 16.20572 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9744384 1.0042276 -2.9820742 -1.6131786 0.4799116 0.6650182 in kB -7.9699324 1.6089507 -4.7778117 -2.5845982 0.7689035 1.0654772 external PRESSURE = -3.7129311 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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3.30385 5.77427 5.06898 0.618757 -0.136221 -0.087313 3.31644 2.17350 5.65677 -0.010949 0.178990 0.079746 6.07533 3.17092 4.56487 0.153110 -0.124105 -0.054248 2.86254 5.16747 6.54943 0.212656 -0.067936 -0.047695 4.84881 6.13392 4.46634 -0.243201 -0.254398 -0.014337 3.36680 1.04923 6.61704 -0.026259 -0.120079 0.032733 2.24019 2.03364 4.64699 -0.078197 -0.082218 -0.057956 6.57853 2.85261 3.20108 -0.001844 -0.122082 0.038249 7.11137 2.94809 5.61849 -0.090595 -0.086239 -0.077711 1.45058 5.46265 6.93645 0.078014 0.056503 -0.318334 3.78602 5.79869 7.53032 0.039343 -0.123096 0.168920 3.90266 8.11891 5.26502 -0.331278 0.526646 -0.076916 4.69228 6.58811 3.05900 -0.228500 -0.135135 0.003432 5.82980 7.07813 5.09485 -0.573890 0.111805 0.348212 3.23421 7.83259 5.03724 0.266691 0.594240 0.083727 ----------------------------------------------------------------------------------- total drift: 0.003385 -0.001930 0.006051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7086549710 eV energy without entropy= -90.7232582396 energy(sigma->0) = -90.71352273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.977 0.005 4.218 2 1.233 2.995 0.004 4.233 3 1.235 2.978 0.005 4.217 4 1.243 2.942 0.006 4.191 5 0.673 0.960 0.309 1.942 6 0.671 0.960 0.315 1.947 7 0.672 0.955 0.300 1.928 8 0.671 0.935 0.292 1.898 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.151 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.71 1.24 26.11 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.841 User time (sec): 159.037 System time (sec): 0.804 Elapsed time (sec): 160.001 Maximum memory used (kb): 892768. Average memory used (kb): N/A Minor page faults: 163486 Major page faults: 0 Voluntary context switches: 2571