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 07:02:40 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 0.456 0.268 0.490- 6 1.63 5 1.64 2 0.534 0.495 0.368- 6 1.64 8 1.65 3 0.304 0.351 0.700- 5 1.64 7 1.65 4 0.315 0.619 0.633- 18 1.00 7 1.68 5 0.324 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.583 0.352 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.65 4 1.68 8 0.566 0.657 0.361- 17 1.48 15 1.49 16 1.49 2 1.65 9 0.341 0.106 0.649- 5 1.49 10 0.206 0.240 0.490- 5 1.49 11 0.642 0.270 0.321- 6 1.48 12 0.683 0.377 0.537- 6 1.49 13 0.107 0.509 0.739- 7 1.49 14 0.316 0.536 0.870- 7 1.48 15 0.438 0.724 0.326- 8 1.49 16 0.666 0.684 0.255- 8 1.49 17 0.616 0.709 0.490- 8 1.48 18 0.258 0.633 0.551- 4 1.00 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) 0.456237120 0.268127420 0.490017020 0.533948310 0.495245310 0.367911120 0.304077080 0.350900880 0.700270210 0.314507220 0.619084880 0.632900890 0.323682570 0.238616480 0.582269840 0.582610180 0.351714540 0.429555300 0.255672960 0.503666450 0.739444800 0.565505440 0.656817960 0.361013100 0.341111430 0.106465070 0.649240480 0.206283820 0.239889300 0.489759260 0.641629800 0.270212180 0.321076250 0.682624410 0.376590480 0.536704610 0.106938990 0.509178060 0.738626820 0.316273660 0.536011220 0.870235210 0.437844780 0.724297830 0.325728460 0.666369480 0.684139190 0.254863280 0.616345950 0.708718120 0.490469390 0.258422990 0.632842690 0.550971620 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) 0.45623712 0.26812742 0.49001702 0.53394831 0.49524531 0.36791112 0.30407708 0.35090088 0.70027021 0.31450722 0.61908488 0.63290089 0.32368257 0.23861648 0.58226984 0.58261018 0.35171454 0.42955530 0.25567296 0.50366645 0.73944480 0.56550544 0.65681796 0.36101310 0.34111143 0.10646507 0.64924048 0.20628382 0.23988930 0.48975926 0.64162980 0.27021218 0.32107625 0.68262441 0.37659048 0.53670461 0.10693899 0.50917806 0.73862682 0.31627366 0.53601122 0.87023521 0.43784478 0.72429783 0.32572846 0.66636948 0.68413919 0.25486328 0.61634595 0.70871812 0.49046939 0.25842299 0.63284269 0.55097162 position of ions in cartesian coordinates (Angst): 4.56237120 2.68127420 4.90017020 5.33948310 4.95245310 3.67911120 3.04077080 3.50900880 7.00270210 3.14507220 6.19084880 6.32900890 3.23682570 2.38616480 5.82269840 5.82610180 3.51714540 4.29555300 2.55672960 5.03666450 7.39444800 5.65505440 6.56817960 3.61013100 3.41111430 1.06465070 6.49240480 2.06283820 2.39889300 4.89759260 6.41629800 2.70212180 3.21076250 6.82624410 3.76590480 5.36704610 1.06938990 5.09178060 7.38626820 3.16273660 5.36011220 8.70235210 4.37844780 7.24297830 3.25728460 6.66369480 6.84139190 2.54863280 6.16345950 7.08718120 4.90469390 2.58422990 6.32842690 5.50971620 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3622452E+03 (-0.1431688E+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 = 840.21384387 -Hartree energ DENC = -2636.66939790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71443157 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01038913 eigenvalues EBANDS = -273.74892627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.24515838 eV energy without entropy = 362.23476925 energy(sigma->0) = 362.24169534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3619556E+03 (-0.3512933E+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 = 840.21384387 -Hartree energ DENC = -2636.66939790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71443157 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00311419 eigenvalues EBANDS = -635.69726602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.28954370 eV energy without entropy = 0.28642951 energy(sigma->0) = 0.28850564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9616744E+02 (-0.9584315E+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 = 840.21384387 -Hartree energ DENC = -2636.66939790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71443157 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02156948 eigenvalues EBANDS = -731.88315697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.87789196 eV energy without entropy = -95.89946144 energy(sigma->0) = -95.88508179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4313442E+01 (-0.4302410E+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 = 840.21384387 -Hartree energ DENC = -2636.66939790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71443157 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02519617 eigenvalues EBANDS = -736.20022589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19133420 eV energy without entropy = -100.21653037 energy(sigma->0) = -100.19973292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8769653E-01 (-0.8766583E-01) number of electron 49.9999993 magnetization augmentation part 2.6599126 magnetization Broyden mixing: rms(total) = 0.22154E+01 rms(broyden)= 0.22144E+01 rms(prec ) = 0.27271E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2636.66939790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71443157 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02488158 eigenvalues EBANDS = -736.28760783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27903073 eV energy without entropy = -100.30391230 energy(sigma->0) = -100.28732459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8583308E+01 (-0.3091797E+01) number of electron 49.9999997 magnetization augmentation part 2.0966584 magnetization Broyden mixing: rms(total) = 0.11684E+01 rms(broyden)= 0.11680E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2739.59389123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.45776674 PAW double counting = 3098.42275236 -3036.82140409 entropy T*S EENTRO = 0.02849577 eigenvalues EBANDS = -630.03843742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69572281 eV energy without entropy = -91.72421858 energy(sigma->0) = -91.70522140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8402205E+00 (-0.1791175E+00) number of electron 49.9999998 magnetization augmentation part 2.0113542 magnetization Broyden mixing: rms(total) = 0.48580E+00 rms(broyden)= 0.48574E+00 rms(prec ) = 0.59436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.1324 1.3933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2765.68651500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.53490346 PAW double counting = 4709.09841087 -4647.59659949 entropy T*S EENTRO = 0.02444438 eigenvalues EBANDS = -605.07914162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85550233 eV energy without entropy = -90.87994671 energy(sigma->0) = -90.86365045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3979231E+00 (-0.5752678E-01) number of electron 49.9999998 magnetization augmentation part 2.0347114 magnetization Broyden mixing: rms(total) = 0.16824E+00 rms(broyden)= 0.16822E+00 rms(prec ) = 0.23146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.1920 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2780.90783651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78990057 PAW double counting = 5428.23889975 -5366.73686420 entropy T*S EENTRO = 0.02294799 eigenvalues EBANDS = -590.71362187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45757920 eV energy without entropy = -90.48052718 energy(sigma->0) = -90.46522852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9140139E-01 (-0.1377077E-01) number of electron 49.9999998 magnetization augmentation part 2.0380494 magnetization Broyden mixing: rms(total) = 0.44649E-01 rms(broyden)= 0.44627E-01 rms(prec ) = 0.89950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.3576 1.1107 1.1107 1.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2797.02473396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.82111717 PAW double counting = 5728.78847195 -5667.34173091 entropy T*S EENTRO = 0.02201752 eigenvalues EBANDS = -575.48031464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36617781 eV energy without entropy = -90.38819533 energy(sigma->0) = -90.37351698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7131493E-02 (-0.5164866E-02) number of electron 49.9999998 magnetization augmentation part 2.0265733 magnetization Broyden mixing: rms(total) = 0.34510E-01 rms(broyden)= 0.34492E-01 rms(prec ) = 0.58895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.1948 2.1948 0.9050 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2805.81699993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19560537 PAW double counting = 5766.42302898 -5704.99029202 entropy T*S EENTRO = 0.02048560 eigenvalues EBANDS = -567.03986939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35904632 eV energy without entropy = -90.37953192 energy(sigma->0) = -90.36587485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3578191E-02 (-0.7587793E-03) number of electron 49.9999998 magnetization augmentation part 2.0292862 magnetization Broyden mixing: rms(total) = 0.14393E-01 rms(broyden)= 0.14391E-01 rms(prec ) = 0.35633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 2.6522 2.0142 1.0775 1.0775 1.1995 1.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2806.68074592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14239725 PAW double counting = 5714.79725678 -5653.33115798 entropy T*S EENTRO = 0.02058392 eigenvalues EBANDS = -566.15995362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36262451 eV energy without entropy = -90.38320843 energy(sigma->0) = -90.36948581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4089397E-02 (-0.8557479E-03) number of electron 49.9999998 magnetization augmentation part 2.0336746 magnetization Broyden mixing: rms(total) = 0.14489E-01 rms(broyden)= 0.14477E-01 rms(prec ) = 0.25495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 2.6722 2.6722 0.9649 1.1537 1.1537 1.0610 1.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2809.49921419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22297125 PAW double counting = 5710.81338612 -5649.33201300 entropy T*S EENTRO = 0.02045614 eigenvalues EBANDS = -563.44129529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36671391 eV energy without entropy = -90.38717004 energy(sigma->0) = -90.37353262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3093289E-02 (-0.2188525E-03) number of electron 49.9999998 magnetization augmentation part 2.0319026 magnetization Broyden mixing: rms(total) = 0.83881E-02 rms(broyden)= 0.83857E-02 rms(prec ) = 0.15747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6417 3.4413 2.5943 1.8884 0.8981 1.0790 1.0790 1.0768 1.0768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2810.50322540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21307527 PAW double counting = 5692.56060580 -5631.07667897 entropy T*S EENTRO = 0.01994993 eigenvalues EBANDS = -562.43252889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36980719 eV energy without entropy = -90.38975713 energy(sigma->0) = -90.37645717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3354976E-02 (-0.1519060E-03) number of electron 49.9999998 magnetization augmentation part 2.0305694 magnetization Broyden mixing: rms(total) = 0.70216E-02 rms(broyden)= 0.70187E-02 rms(prec ) = 0.10544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6826 4.2037 2.4254 2.4254 1.1321 1.1321 1.0413 0.8662 0.9586 0.9586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2811.92042855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24983070 PAW double counting = 5703.13598545 -5641.65224119 entropy T*S EENTRO = 0.01959594 eigenvalues EBANDS = -561.05489959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37316217 eV energy without entropy = -90.39275811 energy(sigma->0) = -90.37969415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2259845E-02 (-0.4250900E-04) number of electron 49.9999998 magnetization augmentation part 2.0297664 magnetization Broyden mixing: rms(total) = 0.52887E-02 rms(broyden)= 0.52880E-02 rms(prec ) = 0.76564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7405 5.0593 2.5803 2.4203 1.0343 1.0343 1.2521 1.0905 1.0905 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.45485757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26477014 PAW double counting = 5708.51431931 -5647.03356314 entropy T*S EENTRO = 0.01956643 eigenvalues EBANDS = -560.53465225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37542202 eV energy without entropy = -90.39498844 energy(sigma->0) = -90.38194416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1295378E-02 (-0.6001634E-04) number of electron 49.9999998 magnetization augmentation part 2.0314377 magnetization Broyden mixing: rms(total) = 0.22342E-02 rms(broyden)= 0.22285E-02 rms(prec ) = 0.37418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8140 5.8432 2.7395 2.5513 1.6982 1.0266 1.0266 1.1196 1.1196 0.9783 0.9783 0.8732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.37964290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25045721 PAW double counting = 5703.34973676 -5641.86555818 entropy T*S EENTRO = 0.01969379 eigenvalues EBANDS = -560.60039913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37671739 eV energy without entropy = -90.39641118 energy(sigma->0) = -90.38328199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1023292E-02 (-0.1239386E-04) number of electron 49.9999998 magnetization augmentation part 2.0316035 magnetization Broyden mixing: rms(total) = 0.25659E-02 rms(broyden)= 0.25657E-02 rms(prec ) = 0.33203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 6.2468 2.9700 2.3047 2.3047 1.0397 1.0397 1.1400 1.1400 1.1780 0.9078 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.37084663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24520570 PAW double counting = 5703.75668763 -5642.27255193 entropy T*S EENTRO = 0.01965890 eigenvalues EBANDS = -560.60488942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37774069 eV energy without entropy = -90.39739959 energy(sigma->0) = -90.38429365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.4356503E-03 (-0.6449431E-05) number of electron 49.9999998 magnetization augmentation part 2.0316582 magnetization Broyden mixing: rms(total) = 0.14402E-02 rms(broyden)= 0.14399E-02 rms(prec ) = 0.18999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9124 6.6773 3.6010 2.5685 2.1077 1.8222 1.0477 1.0477 1.0779 1.0779 1.0258 1.0258 0.8907 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.32846510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24124780 PAW double counting = 5704.42442055 -5642.93953239 entropy T*S EENTRO = 0.01959955 eigenvalues EBANDS = -560.64444181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37817634 eV energy without entropy = -90.39777588 energy(sigma->0) = -90.38470952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1697271E-03 (-0.6731228E-05) number of electron 49.9999998 magnetization augmentation part 2.0310335 magnetization Broyden mixing: rms(total) = 0.85522E-03 rms(broyden)= 0.85379E-03 rms(prec ) = 0.11027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 7.2662 3.8885 2.5378 2.3487 1.4938 1.0562 1.0562 1.1085 1.1085 1.0837 1.0837 0.9842 0.9177 0.7722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.38559759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24512302 PAW double counting = 5706.87983664 -5645.39598194 entropy T*S EENTRO = 0.01957553 eigenvalues EBANDS = -560.59029678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37834606 eV energy without entropy = -90.39792159 energy(sigma->0) = -90.38487124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4641289E-04 (-0.5527409E-06) number of electron 49.9999998 magnetization augmentation part 2.0310699 magnetization Broyden mixing: rms(total) = 0.67000E-03 rms(broyden)= 0.66995E-03 rms(prec ) = 0.84311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 7.4146 3.9365 2.5513 2.5513 1.8443 1.0746 1.0746 1.4519 1.0559 1.0559 1.1181 1.1181 0.9469 0.8470 0.8470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.36240570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24379111 PAW double counting = 5706.17485401 -5644.69084153 entropy T*S EENTRO = 0.01958992 eigenvalues EBANDS = -560.61237535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37839248 eV energy without entropy = -90.39798240 energy(sigma->0) = -90.38492245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5946294E-04 (-0.1227498E-05) number of electron 49.9999998 magnetization augmentation part 2.0311270 magnetization Broyden mixing: rms(total) = 0.26164E-03 rms(broyden)= 0.26132E-03 rms(prec ) = 0.34516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9503 7.6619 4.4802 2.6546 2.6546 2.1591 1.4589 1.1132 1.1132 1.0499 1.0499 1.1251 1.1251 0.9281 0.9281 0.9045 0.7990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.35242912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24357540 PAW double counting = 5705.12999328 -5643.64589715 entropy T*S EENTRO = 0.01960816 eigenvalues EBANDS = -560.62229758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37845194 eV energy without entropy = -90.39806010 energy(sigma->0) = -90.38498799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8982228E-05 (-0.2905251E-06) number of electron 49.9999998 magnetization augmentation part 2.0311270 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.21384387 -Hartree energ DENC = -2812.35087261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24352572 PAW double counting = 5705.13338292 -5643.64919201 entropy T*S EENTRO = 0.01960297 eigenvalues EBANDS = -560.62390298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37846092 eV energy without entropy = -90.39806389 energy(sigma->0) = -90.38499525 -------------------------------------------------------------------------------------------------------- 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 -79.6847 2 -79.6260 3 -79.6481 4 -79.6042 5 -93.1148 6 -93.0315 7 -93.0281 8 -92.6619 9 -39.6019 10 -39.5943 11 -39.5877 12 -39.5915 13 -39.6897 14 -39.7137 15 -39.6738 16 -39.6182 17 -39.6432 18 -43.6099 E-fermi : -5.7620 XC(G=0): -2.6720 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1289 2.00000 2 -23.8908 2.00000 3 -23.6008 2.00000 4 -23.3163 2.00000 5 -14.0924 2.00000 6 -13.2916 2.00000 7 -12.4552 2.00000 8 -11.4578 2.00000 9 -10.4662 2.00000 10 -9.8494 2.00000 11 -9.4484 2.00000 12 -9.1647 2.00000 13 -8.9901 2.00000 14 -8.7465 2.00000 15 -8.2847 2.00000 16 -8.0507 2.00000 17 -7.8750 2.00000 18 -7.6602 2.00000 19 -7.2249 2.00000 20 -6.7830 2.00000 21 -6.6204 2.00000 22 -6.4465 2.00001 23 -6.4205 2.00003 24 -6.1169 2.03087 25 -5.9166 1.96556 26 -0.1628 0.00000 27 0.1970 0.00000 28 0.5961 0.00000 29 0.6166 0.00000 30 0.6617 0.00000 31 1.0952 0.00000 32 1.4931 0.00000 33 1.5586 0.00000 34 1.6406 0.00000 35 1.6684 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1293 2.00000 2 -23.8914 2.00000 3 -23.6012 2.00000 4 -23.3168 2.00000 5 -14.0927 2.00000 6 -13.2919 2.00000 7 -12.4556 2.00000 8 -11.4585 2.00000 9 -10.4651 2.00000 10 -9.8505 2.00000 11 -9.4501 2.00000 12 -9.1642 2.00000 13 -8.9899 2.00000 14 -8.7475 2.00000 15 -8.2853 2.00000 16 -8.0510 2.00000 17 -7.8757 2.00000 18 -7.6602 2.00000 19 -7.2263 2.00000 20 -6.7844 2.00000 21 -6.6213 2.00000 22 -6.4493 2.00001 23 -6.4209 2.00003 24 -6.1119 2.03287 25 -5.9225 1.98147 26 -0.0463 0.00000 27 0.2608 0.00000 28 0.5211 0.00000 29 0.6096 0.00000 30 0.7123 0.00000 31 0.9487 0.00000 32 1.2159 0.00000 33 1.4872 0.00000 34 1.6906 0.00000 35 1.7774 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.334E+02 0.151E+03 0.542E+02 0.340E+02 -.162E+03 -.604E+02 -.712E+00 0.113E+02 0.631E+01 0.119E-03 -.274E-03 -.119E-03 -.138E+02 -.422E+02 0.127E+03 -.212E+01 0.388E+02 -.138E+03 0.159E+02 0.326E+01 0.110E+02 0.164E-03 0.249E-03 -.150E-03 0.463E+02 0.817E+02 -.153E+03 -.405E+02 -.890E+02 0.169E+03 -.585E+01 0.743E+01 -.160E+02 -.155E-03 -.442E-03 0.691E-03 -.736E+01 -.176E+03 -.189E+02 0.391E+02 0.192E+03 0.303E+02 -.327E+02 -.168E+02 -.123E+02 0.415E-03 0.973E-03 0.324E-03 0.934E+02 0.145E+03 0.542E+01 -.960E+02 -.148E+03 -.590E+01 0.259E+01 0.254E+01 0.373E+00 -.470E-03 0.364E-03 0.104E-02 -.154E+03 0.656E+02 0.302E+02 0.158E+03 -.665E+02 -.303E+02 -.409E+01 0.812E+00 0.103E+00 0.555E-03 -.183E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3784609220 eV energy without entropy= -90.3980638935 energy(sigma->0) = -90.38499525 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.985 0.004 4.221 2 1.235 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.249 2.913 0.010 4.172 5 0.669 0.952 0.308 1.929 6 0.670 0.966 0.317 1.953 7 0.676 0.954 0.289 1.918 8 0.688 0.983 0.205 1.876 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.146 0.005 0.000 0.151 -------------------------------------------------- tot 9.17 15.71 1.14 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): 157.493 User time (sec): 156.689 System time (sec): 0.804 Elapsed time (sec): 157.678 Maximum memory used (kb): 891036. Average memory used (kb): N/A Minor page faults: 145684 Major page faults: 0 Voluntary context switches: 4468