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 2024.09.29 21:43:26 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 0.470 0.232 0.480- 5 1.64 6 1.65 2 0.537 0.478 0.384- 6 1.65 8 1.66 3 0.333 0.376 0.659- 5 1.63 7 1.65 4 0.311 0.631 0.585- 18 0.92 7 1.69 5 0.332 0.241 0.568- 10 1.49 9 1.50 3 1.63 1 1.64 6 0.594 0.331 0.434- 11 1.51 12 1.51 1 1.65 2 1.65 7 0.274 0.522 0.709- 13 1.47 14 1.47 3 1.65 4 1.69 8 0.522 0.643 0.390- 17 1.47 15 1.47 16 1.49 2 1.66 9 0.326 0.119 0.655- 5 1.50 10 0.215 0.242 0.475- 5 1.49 11 0.666 0.249 0.329- 6 1.51 12 0.689 0.338 0.551- 6 1.51 13 0.128 0.509 0.719- 7 1.47 14 0.341 0.552 0.837- 7 1.47 15 0.390 0.707 0.378- 8 1.47 16 0.591 0.696 0.269- 8 1.49 17 0.575 0.682 0.521- 8 1.47 18 0.317 0.723 0.588- 4 0.92 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) 0.470027450 0.232458480 0.479676520 0.536969850 0.477872510 0.384414460 0.332785170 0.376151540 0.659298150 0.311424950 0.631176090 0.585417560 0.331828450 0.240781650 0.567979010 0.594203610 0.330831820 0.433611590 0.273879010 0.522086040 0.709378510 0.521892660 0.643185760 0.389551000 0.326435970 0.119277440 0.655250060 0.215126810 0.242027200 0.475336720 0.665587420 0.248754290 0.329165450 0.688855160 0.337569820 0.551050030 0.128088690 0.509498360 0.719237360 0.340966660 0.552049960 0.836677250 0.389683380 0.707156770 0.377506180 0.590607050 0.696475610 0.269114520 0.574676840 0.681943260 0.520628150 0.317046970 0.723221380 0.587765460 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) 0.47002745 0.23245848 0.47967652 0.53696985 0.47787251 0.38441446 0.33278517 0.37615154 0.65929815 0.31142495 0.63117609 0.58541756 0.33182845 0.24078165 0.56797901 0.59420361 0.33083182 0.43361159 0.27387901 0.52208604 0.70937851 0.52189266 0.64318576 0.38955100 0.32643597 0.11927744 0.65525006 0.21512681 0.24202720 0.47533672 0.66558742 0.24875429 0.32916545 0.68885516 0.33756982 0.55105003 0.12808869 0.50949836 0.71923736 0.34096666 0.55204996 0.83667725 0.38968338 0.70715677 0.37750618 0.59060705 0.69647561 0.26911452 0.57467684 0.68194326 0.52062815 0.31704697 0.72322138 0.58776546 position of ions in cartesian coordinates (Angst): 4.70027450 2.32458480 4.79676520 5.36969850 4.77872510 3.84414460 3.32785170 3.76151540 6.59298150 3.11424950 6.31176090 5.85417560 3.31828450 2.40781650 5.67979010 5.94203610 3.30831820 4.33611590 2.73879010 5.22086040 7.09378510 5.21892660 6.43185760 3.89551000 3.26435970 1.19277440 6.55250060 2.15126810 2.42027200 4.75336720 6.65587420 2.48754290 3.29165450 6.88855160 3.37569820 5.51050030 1.28088690 5.09498360 7.19237360 3.40966660 5.52049960 8.36677250 3.89683380 7.07156770 3.77506180 5.90607050 6.96475610 2.69114520 5.74676840 6.81943260 5.20628150 3.17046970 7.23221380 5.87765460 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4064 (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 : 632 total energy-change (2. order) : 0.3673358E+03 (-0.1432290E+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 = 966.13736929 -Hartree energ DENC = -2759.92041300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00908934 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00991991 eigenvalues EBANDS = -271.60511988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.33582384 eV energy without entropy = 367.34574375 energy(sigma->0) = 367.33913047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3632961E+03 (-0.3501768E+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 = 966.13736929 -Hartree energ DENC = -2759.92041300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00908934 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145269 eigenvalues EBANDS = -634.91258383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.03973249 eV energy without entropy = 4.03827980 energy(sigma->0) = 4.03924826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9940419E+02 (-0.9907433E+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 = 966.13736929 -Hartree energ DENC = -2759.92041300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00908934 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01480633 eigenvalues EBANDS = -734.33013034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.36446038 eV energy without entropy = -95.37926671 energy(sigma->0) = -95.36939582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4469255E+01 (-0.4457465E+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 = 966.13736929 -Hartree energ DENC = -2759.92041300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00908934 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01774320 eigenvalues EBANDS = -738.80232226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.83371544 eV energy without entropy = -99.85145864 energy(sigma->0) = -99.83962984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8450879E-01 (-0.8446082E-01) number of electron 50.0000059 magnetization augmentation part 2.6899344 magnetization Broyden mixing: rms(total) = 0.22160E+01 rms(broyden)= 0.22148E+01 rms(prec ) = 0.27336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2759.92041300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00908934 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01742114 eigenvalues EBANDS = -738.88650899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.91822423 eV energy without entropy = -99.93564537 energy(sigma->0) = -99.92403127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8708063E+01 (-0.3100035E+01) number of electron 50.0000051 magnetization augmentation part 2.1265417 magnetization Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11586E+01 rms(prec ) = 0.12959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2863.42061654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.74796381 PAW double counting = 3077.36050495 -3015.78658798 entropy T*S EENTRO = 0.02279983 eigenvalues EBANDS = -631.90674599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21016144 eV energy without entropy = -91.23296127 energy(sigma->0) = -91.21776139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8391882E+00 (-0.1854190E+00) number of electron 50.0000051 magnetization augmentation part 2.0357490 magnetization Broyden mixing: rms(total) = 0.48315E+00 rms(broyden)= 0.48308E+00 rms(prec ) = 0.59431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 1.1551 1.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2890.00492486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83695589 PAW double counting = 4664.31766934 -4602.87042035 entropy T*S EENTRO = 0.02111200 eigenvalues EBANDS = -606.44388577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37097328 eV energy without entropy = -90.39208528 energy(sigma->0) = -90.37801061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4073933E+00 (-0.5878514E-01) number of electron 50.0000050 magnetization augmentation part 2.0598986 magnetization Broyden mixing: rms(total) = 0.16756E+00 rms(broyden)= 0.16754E+00 rms(prec ) = 0.23402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.1724 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2905.13622591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06591453 PAW double counting = 5347.16858410 -5285.72540495 entropy T*S EENTRO = 0.01815060 eigenvalues EBANDS = -592.12711889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96358002 eV energy without entropy = -89.98173063 energy(sigma->0) = -89.96963023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9785184E-01 (-0.1436246E-01) number of electron 50.0000050 magnetization augmentation part 2.0623392 magnetization Broyden mixing: rms(total) = 0.44432E-01 rms(broyden)= 0.44410E-01 rms(prec ) = 0.91873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 2.3595 1.1038 1.1038 1.4349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2921.71040990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10513997 PAW double counting = 5624.26400000 -5562.88150218 entropy T*S EENTRO = 0.01737359 eigenvalues EBANDS = -576.43285014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86572818 eV energy without entropy = -89.88310177 energy(sigma->0) = -89.87151938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9141352E-02 (-0.4944801E-02) number of electron 50.0000050 magnetization augmentation part 2.0518641 magnetization Broyden mixing: rms(total) = 0.33416E-01 rms(broyden)= 0.33403E-01 rms(prec ) = 0.58866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 2.2966 2.2966 0.9388 1.1381 1.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2930.86658800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48596506 PAW double counting = 5658.66086376 -5597.29263492 entropy T*S EENTRO = 0.01698544 eigenvalues EBANDS = -567.63369868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.85658683 eV energy without entropy = -89.87357227 energy(sigma->0) = -89.86224865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3885676E-02 (-0.9441220E-03) number of electron 50.0000050 magnetization augmentation part 2.0566345 magnetization Broyden mixing: rms(total) = 0.11981E-01 rms(broyden)= 0.11977E-01 rms(prec ) = 0.32678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 2.6347 2.2037 0.9553 1.2749 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2932.22310751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42444616 PAW double counting = 5597.43289483 -5536.02395078 entropy T*S EENTRO = 0.01668106 eigenvalues EBANDS = -566.25995675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86047251 eV energy without entropy = -89.87715357 energy(sigma->0) = -89.86603286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2664266E-02 (-0.4753473E-03) number of electron 50.0000050 magnetization augmentation part 2.0582180 magnetization Broyden mixing: rms(total) = 0.13111E-01 rms(broyden)= 0.13107E-01 rms(prec ) = 0.24031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 2.6853 2.6853 0.9488 1.1808 1.1808 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2935.09760640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51373890 PAW double counting = 5601.72425200 -5540.30683060 entropy T*S EENTRO = 0.01639205 eigenvalues EBANDS = -563.48560321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86313677 eV energy without entropy = -89.87952883 energy(sigma->0) = -89.86860079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3356114E-02 (-0.2567216E-03) number of electron 50.0000050 magnetization augmentation part 2.0555112 magnetization Broyden mixing: rms(total) = 0.76736E-02 rms(broyden)= 0.76702E-02 rms(prec ) = 0.14949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7199 3.8324 2.4042 2.2884 0.9443 1.0923 1.0923 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2936.37633668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52079752 PAW double counting = 5593.87426158 -5532.45539527 entropy T*S EENTRO = 0.01615097 eigenvalues EBANDS = -562.21849150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86649289 eV energy without entropy = -89.88264386 energy(sigma->0) = -89.87187654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3412100E-02 (-0.1243192E-03) number of electron 50.0000050 magnetization augmentation part 2.0551443 magnetization Broyden mixing: rms(total) = 0.64457E-02 rms(broyden)= 0.64444E-02 rms(prec ) = 0.97376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.4101 2.4204 2.4204 1.1537 1.1537 1.0646 0.8826 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.77571097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55401942 PAW double counting = 5603.20021469 -5541.77868085 entropy T*S EENTRO = 0.01592018 eigenvalues EBANDS = -560.85818794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86990499 eV energy without entropy = -89.88582516 energy(sigma->0) = -89.87521171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.2165400E-02 (-0.3453738E-04) number of electron 50.0000050 magnetization augmentation part 2.0550429 magnetization Broyden mixing: rms(total) = 0.36182E-02 rms(broyden)= 0.36174E-02 rms(prec ) = 0.58764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8046 5.3961 2.6437 2.2436 1.4867 1.0729 1.0729 1.1327 1.1327 0.9326 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2938.03631173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55427923 PAW double counting = 5600.83480423 -5539.41506999 entropy T*S EENTRO = 0.01586550 eigenvalues EBANDS = -560.59815812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87207039 eV energy without entropy = -89.88793589 energy(sigma->0) = -89.87735889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1704665E-02 (-0.5651817E-04) number of electron 50.0000050 magnetization augmentation part 2.0565176 magnetization Broyden mixing: rms(total) = 0.32769E-02 rms(broyden)= 0.32740E-02 rms(prec ) = 0.45796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 6.1460 3.0287 2.5259 1.7718 1.0401 1.0401 1.1407 1.1407 1.1401 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.93735061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53831352 PAW double counting = 5596.99627752 -5535.57410016 entropy T*S EENTRO = 0.01586363 eigenvalues EBANDS = -560.68529944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87377505 eV energy without entropy = -89.88963868 energy(sigma->0) = -89.87906293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.7793175E-03 (-0.9414825E-05) number of electron 50.0000050 magnetization augmentation part 2.0562818 magnetization Broyden mixing: rms(total) = 0.21559E-02 rms(broyden)= 0.21557E-02 rms(prec ) = 0.27459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8614 6.3818 3.0609 2.4777 1.9428 1.1015 1.1015 1.1615 1.1615 1.2386 0.9986 0.9228 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2938.04221462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54104324 PAW double counting = 5599.48597655 -5538.06510768 entropy T*S EENTRO = 0.01583359 eigenvalues EBANDS = -560.58260595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87455437 eV energy without entropy = -89.89038796 energy(sigma->0) = -89.87983223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3281163E-03 (-0.1041749E-04) number of electron 50.0000050 magnetization augmentation part 2.0560483 magnetization Broyden mixing: rms(total) = 0.79685E-03 rms(broyden)= 0.79523E-03 rms(prec ) = 0.11336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9401 7.0828 3.7162 2.4978 2.2784 1.0926 1.0926 1.4133 1.0640 1.0640 1.0498 1.0498 0.9096 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2938.01051338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53884246 PAW double counting = 5600.18151865 -5538.76049748 entropy T*S EENTRO = 0.01579417 eigenvalues EBANDS = -560.61254740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87488249 eV energy without entropy = -89.89067665 energy(sigma->0) = -89.88014721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1565456E-03 (-0.9251509E-06) number of electron 50.0000050 magnetization augmentation part 2.0560189 magnetization Broyden mixing: rms(total) = 0.59448E-03 rms(broyden)= 0.59439E-03 rms(prec ) = 0.79260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 7.4990 4.1167 2.6532 2.3513 1.8381 1.1330 1.1330 1.1385 1.1385 1.1038 1.1038 0.9941 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.99577337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53796389 PAW double counting = 5600.77485752 -5539.35387550 entropy T*S EENTRO = 0.01579332 eigenvalues EBANDS = -560.62652538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87503903 eV energy without entropy = -89.89083235 energy(sigma->0) = -89.88030347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.8417822E-04 (-0.1277017E-05) number of electron 50.0000050 magnetization augmentation part 2.0559514 magnetization Broyden mixing: rms(total) = 0.28454E-03 rms(broyden)= 0.28435E-03 rms(prec ) = 0.37275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0033 7.6549 4.4260 2.7288 2.4610 2.1478 1.1101 1.1101 1.4208 1.0309 1.0309 1.1099 1.1099 0.9072 0.9006 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.99424631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53831872 PAW double counting = 5601.11493765 -5539.69393651 entropy T*S EENTRO = 0.01579617 eigenvalues EBANDS = -560.62851342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87512321 eV energy without entropy = -89.89091938 energy(sigma->0) = -89.88038860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.3117279E-04 (-0.5029579E-06) number of electron 50.0000050 magnetization augmentation part 2.0559643 magnetization Broyden mixing: rms(total) = 0.22887E-03 rms(broyden)= 0.22875E-03 rms(prec ) = 0.28467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0128 7.7924 4.6387 2.7543 2.7543 2.1538 1.7680 1.1347 1.1347 1.0995 1.0995 1.1050 1.1050 0.9028 0.9028 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.99251164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53844306 PAW double counting = 5600.92582203 -5539.50485626 entropy T*S EENTRO = 0.01578775 eigenvalues EBANDS = -560.63035982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87515438 eV energy without entropy = -89.89094214 energy(sigma->0) = -89.88041697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.8290489E-05 (-0.1737181E-06) number of electron 50.0000050 magnetization augmentation part 2.0559643 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 966.13736929 -Hartree energ DENC = -2937.99046993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53820970 PAW double counting = 5600.54804911 -5539.12703363 entropy T*S EENTRO = 0.01577896 eigenvalues EBANDS = -560.63221736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87516267 eV energy without entropy = -89.89094163 energy(sigma->0) = -89.88042233 -------------------------------------------------------------------------------------------------------- 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 -79.5036 2 -79.5858 3 -79.7118 4 -79.7289 5 -93.0633 6 -93.0831 7 -93.2506 8 -92.5375 9 -39.6155 10 -39.5559 11 -39.4471 12 -39.3922 13 -39.8521 14 -39.9722 15 -39.4781 16 -39.3579 17 -39.6131 18 -44.7842 E-fermi : -5.6011 XC(G=0): -2.6325 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3299 2.00000 2 -23.9554 2.00000 3 -23.5951 2.00000 4 -23.2245 2.00000 5 -14.1360 2.00000 6 -13.4847 2.00000 7 -12.6506 2.00000 8 -11.5645 2.00000 9 -10.4476 2.00000 10 -10.0530 2.00000 11 -9.3849 2.00000 12 -9.3000 2.00000 13 -8.7892 2.00000 14 -8.6357 2.00000 15 -8.4103 2.00000 16 -8.1501 2.00000 17 -7.8049 2.00000 18 -7.2817 2.00000 19 -7.1798 2.00000 20 -7.0058 2.00000 21 -6.7964 2.00000 22 -6.2259 2.00009 23 -6.1148 2.00170 24 -6.0213 2.01139 25 -5.7637 1.98646 26 -0.0309 0.00000 27 0.1179 0.00000 28 0.3675 0.00000 29 0.6490 0.00000 30 0.7994 0.00000 31 1.2571 0.00000 32 1.3756 0.00000 33 1.4313 0.00000 34 1.6378 0.00000 35 1.8223 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3305 2.00000 2 -23.9559 2.00000 3 -23.5956 2.00000 4 -23.2251 2.00000 5 -14.1362 2.00000 6 -13.4850 2.00000 7 -12.6509 2.00000 8 -11.5651 2.00000 9 -10.4466 2.00000 10 -10.0536 2.00000 11 -9.3857 2.00000 12 -9.3018 2.00000 13 -8.7888 2.00000 14 -8.6354 2.00000 15 -8.4106 2.00000 16 -8.1506 2.00000 17 -7.8059 2.00000 18 -7.2826 2.00000 19 -7.1809 2.00000 20 -7.0082 2.00000 21 -6.7977 2.00000 22 -6.2270 2.00009 23 -6.1120 2.00181 24 -6.0214 2.01138 25 -5.7680 1.99657 26 0.0152 0.00000 27 0.2298 0.00000 28 0.3976 0.00000 29 0.6481 0.00000 30 0.7617 0.00000 31 0.9711 0.00000 32 1.3006 0.00000 33 1.4193 0.00000 34 1.6826 0.00000 35 1.8679 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3288.39674 -1121.44338 147.23831 91.58674 1094.36435 n-local 15.97343 14.39167 15.41245 -1.68750 -0.20319 0.92003 augment 8.24550 5.57893 8.34431 0.15738 0.07082 0.42713 Kinetic 765.89607 703.65290 767.34577 3.65214 1.92157 11.19559 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.4473326 -4.3310472 -2.7589443 2.1203132 1.8675824 -0.5877199 in kB -2.3188836 -6.9391057 -4.4203180 3.3971178 2.9921982 -0.9416316 external PRESSURE = -4.5594357 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.408E+02 0.193E+03 0.625E+02 0.444E+02 -.214E+03 -.709E+02 -.381E+01 0.205E+02 0.846E+01 0.764E-04 -.740E-03 -.208E-03 -.581E+02 -.385E+02 0.137E+03 0.505E+02 0.354E+02 -.148E+03 0.761E+01 0.261E+01 0.103E+02 0.235E-03 0.764E-03 0.141E-04 0.336E+02 0.537E+02 -.145E+03 -.219E+02 -.549E+02 0.153E+03 -.118E+02 0.160E+01 -.847E+01 0.594E-04 0.175E-03 0.123E-04 0.718E+02 -.123E+03 0.197E+02 -.683E+02 0.973E+02 -.442E+02 -.407E+01 0.222E+02 0.254E+02 0.264E-03 0.433E-03 -.207E-03 0.117E+03 0.139E+03 -.129E+02 -.119E+03 -.141E+03 0.120E+02 0.241E+01 0.177E+01 0.660E+00 0.455E-03 0.106E-03 -.120E-03 -.167E+03 0.536E+02 0.371E+02 0.170E+03 -.567E+02 -.356E+02 -.352E+01 0.293E+01 -.140E+01 -.218E-03 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0.871054 3.31828 2.40782 5.67979 -0.023594 -0.248163 -0.196989 5.94204 3.30832 4.33612 0.144361 -0.216929 0.138962 2.73879 5.22086 7.09379 0.526722 0.169948 -1.339199 5.21893 6.43186 3.89551 0.233085 -0.227380 -0.302756 3.26436 1.19277 6.55250 0.037563 0.162380 -0.006064 2.15127 2.42027 4.75337 -0.020368 0.033292 0.004509 6.65587 2.48754 3.29165 -0.239569 0.540038 -0.099721 6.88855 3.37570 5.51050 -0.219694 0.392562 -0.192075 1.28089 5.09498 7.19237 -0.393104 0.070642 0.157035 3.40967 5.52050 8.36677 0.086411 0.223153 0.251066 3.89683 7.07157 3.77506 -0.364474 -0.261092 -0.224913 5.90607 6.96476 2.69115 0.446935 0.007830 0.044694 5.74677 6.81943 5.20628 0.443344 0.382409 0.238007 3.17047 7.23221 5.87765 0.072331 2.637851 0.378653 ----------------------------------------------------------------------------------- total drift: -0.001579 0.000640 -0.003786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.8751626734 eV energy without entropy= -89.8909416299 energy(sigma->0) = -89.88042233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.005 4.212 2 1.229 2.969 0.004 4.202 3 1.232 2.981 0.004 4.217 4 1.240 2.975 0.010 4.225 5 0.670 0.959 0.311 1.940 6 0.665 0.936 0.296 1.897 7 0.672 0.944 0.283 1.899 8 0.687 0.979 0.206 1.872 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.150 0.001 0.000 0.150 12 0.150 0.001 0.000 0.150 13 0.155 0.001 0.000 0.155 14 0.154 0.001 0.000 0.154 15 0.154 0.001 0.000 0.155 16 0.152 0.001 0.000 0.153 17 0.154 0.001 0.000 0.155 18 0.168 0.007 0.001 0.176 -------------------------------------------------- tot 9.17 15.72 1.12 26.02 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.457 User time (sec): 157.677 System time (sec): 0.780 Elapsed time (sec): 158.615 Maximum memory used (kb): 890084. Average memory used (kb): N/A Minor page faults: 147764 Major page faults: 0 Voluntary context switches: 2461