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 10:13:31 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 0.458 0.260 0.481- 5 1.63 6 1.64 2 0.547 0.492 0.375- 8 1.64 6 1.64 3 0.306 0.365 0.680- 7 1.64 5 1.65 4 0.290 0.633 0.625- 18 0.98 7 1.65 5 0.326 0.241 0.574- 9 1.49 10 1.50 1 1.63 3 1.65 6 0.591 0.344 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.512 0.729- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.564 0.655 0.375- 16 1.49 17 1.49 15 1.50 2 1.64 9 0.341 0.115 0.652- 5 1.49 10 0.208 0.234 0.481- 5 1.50 11 0.654 0.267 0.322- 6 1.48 12 0.685 0.360 0.547- 6 1.49 13 0.104 0.500 0.750- 7 1.49 14 0.322 0.549 0.855- 7 1.49 15 0.427 0.716 0.373- 8 1.50 16 0.637 0.697 0.252- 8 1.49 17 0.637 0.700 0.498- 8 1.49 18 0.262 0.632 0.532- 4 0.98 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) 0.458171400 0.260169060 0.480538260 0.546518340 0.491566840 0.375102010 0.306215940 0.365335600 0.679576680 0.289770590 0.632945060 0.624964580 0.325638080 0.240668120 0.573818800 0.590901110 0.343885170 0.431690400 0.251304520 0.511788890 0.729498500 0.564076290 0.654786050 0.374985060 0.341144990 0.115110670 0.652496650 0.208362690 0.234385440 0.481141360 0.654275510 0.267479760 0.321582780 0.684639510 0.360175880 0.546644350 0.103777130 0.500027590 0.749963130 0.321795080 0.549393080 0.854918150 0.427435070 0.716291490 0.372885060 0.637357810 0.697361300 0.252216160 0.636890310 0.699531600 0.497501880 0.261811680 0.631616370 0.531533780 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) 0.45817140 0.26016906 0.48053826 0.54651834 0.49156684 0.37510201 0.30621594 0.36533560 0.67957668 0.28977059 0.63294506 0.62496458 0.32563808 0.24066812 0.57381880 0.59090111 0.34388517 0.43169040 0.25130452 0.51178889 0.72949850 0.56407629 0.65478605 0.37498506 0.34114499 0.11511067 0.65249665 0.20836269 0.23438544 0.48114136 0.65427551 0.26747976 0.32158278 0.68463951 0.36017588 0.54664435 0.10377713 0.50002759 0.74996313 0.32179508 0.54939308 0.85491815 0.42743507 0.71629149 0.37288506 0.63735781 0.69736130 0.25221616 0.63689031 0.69953160 0.49750188 0.26181168 0.63161637 0.53153378 position of ions in cartesian coordinates (Angst): 4.58171400 2.60169060 4.80538260 5.46518340 4.91566840 3.75102010 3.06215940 3.65335600 6.79576680 2.89770590 6.32945060 6.24964580 3.25638080 2.40668120 5.73818800 5.90901110 3.43885170 4.31690400 2.51304520 5.11788890 7.29498500 5.64076290 6.54786050 3.74985060 3.41144990 1.15110670 6.52496650 2.08362690 2.34385440 4.81141360 6.54275510 2.67479760 3.21582780 6.84639510 3.60175880 5.46644350 1.03777130 5.00027590 7.49963130 3.21795080 5.49393080 8.54918150 4.27435070 7.16291490 3.72885060 6.37357810 6.97361300 2.52216160 6.36890310 6.99531600 4.97501880 2.61811680 6.31616370 5.31533780 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4060 (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) : 0.3632061E+03 (-0.1432264E+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 = 843.79095928 -Hartree energ DENC = -2638.48948157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78463945 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00129216 eigenvalues EBANDS = -274.60612635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.20610095 eV energy without entropy = 363.20480879 energy(sigma->0) = 363.20567023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3626957E+03 (-0.3510718E+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 = 843.79095928 -Hartree energ DENC = -2638.48948157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78463945 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144953 eigenvalues EBANDS = -637.30197462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.51041005 eV energy without entropy = 0.50896052 energy(sigma->0) = 0.50992687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9648074E+02 (-0.9616976E+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 = 843.79095928 -Hartree energ DENC = -2638.48948157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78463945 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02113972 eigenvalues EBANDS = -733.80240403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.97032917 eV energy without entropy = -95.99146889 energy(sigma->0) = -95.97737574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4312061E+01 (-0.4303509E+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 = 843.79095928 -Hartree energ DENC = -2638.48948157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78463945 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02704054 eigenvalues EBANDS = -738.12036541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28238973 eV energy without entropy = -100.30943026 energy(sigma->0) = -100.29140324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8411502E-01 (-0.8409286E-01) number of electron 50.0000016 magnetization augmentation part 2.6806553 magnetization Broyden mixing: rms(total) = 0.22263E+01 rms(broyden)= 0.22252E+01 rms(prec ) = 0.27380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2638.48948157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78463945 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02673049 eigenvalues EBANDS = -738.20417038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36650474 eV energy without entropy = -100.39323524 energy(sigma->0) = -100.37541491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8671833E+01 (-0.3145612E+01) number of electron 50.0000016 magnetization augmentation part 2.1168603 magnetization Broyden mixing: rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01 rms(prec ) = 0.13043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2741.97938886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56371792 PAW double counting = 3108.46510462 -3046.89119875 entropy T*S EENTRO = 0.02612377 eigenvalues EBANDS = -631.30514133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69467216 eV energy without entropy = -91.72079592 energy(sigma->0) = -91.70338008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8320993E+00 (-0.1779724E+00) number of electron 50.0000016 magnetization augmentation part 2.0307665 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00 rms(prec ) = 0.59121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1311 1.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2768.00176817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64797192 PAW double counting = 4730.47263506 -4669.01333458 entropy T*S EENTRO = 0.02599499 eigenvalues EBANDS = -606.42018253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86257285 eV energy without entropy = -90.88856783 energy(sigma->0) = -90.87123784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3879245E+00 (-0.5530752E-01) number of electron 50.0000016 magnetization augmentation part 2.0515327 magnetization Broyden mixing: rms(total) = 0.17054E+00 rms(broyden)= 0.17053E+00 rms(prec ) = 0.23198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2022 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2783.24985032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90680383 PAW double counting = 5446.23155705 -5384.77889541 entropy T*S EENTRO = 0.02522396 eigenvalues EBANDS = -592.03559789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47464830 eV energy without entropy = -90.49987226 energy(sigma->0) = -90.48305628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8849966E-01 (-0.1407099E-01) number of electron 50.0000016 magnetization augmentation part 2.0558462 magnetization Broyden mixing: rms(total) = 0.44992E-01 rms(broyden)= 0.44969E-01 rms(prec ) = 0.88374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.3136 1.1246 1.1246 1.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2799.17641391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93490371 PAW double counting = 5756.71521973 -5695.31641363 entropy T*S EENTRO = 0.02532063 eigenvalues EBANDS = -576.99487564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38614863 eV energy without entropy = -90.41146927 energy(sigma->0) = -90.39458884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6263199E-02 (-0.4209220E-02) number of electron 50.0000016 magnetization augmentation part 2.0455566 magnetization Broyden mixing: rms(total) = 0.32594E-01 rms(broyden)= 0.32576E-01 rms(prec ) = 0.58492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 2.1025 2.1025 0.8844 1.0974 1.0974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2806.86797637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26278781 PAW double counting = 5785.04775498 -5723.66253831 entropy T*S EENTRO = 0.02554518 eigenvalues EBANDS = -569.61156919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37988543 eV energy without entropy = -90.40543061 energy(sigma->0) = -90.38840049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3065936E-02 (-0.5103258E-03) number of electron 50.0000016 magnetization augmentation part 2.0472063 magnetization Broyden mixing: rms(total) = 0.14118E-01 rms(broyden)= 0.14112E-01 rms(prec ) = 0.36867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 2.5971 2.1744 1.0158 1.0158 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2808.26351712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24932829 PAW double counting = 5747.60788181 -5686.19529133 entropy T*S EENTRO = 0.02546073 eigenvalues EBANDS = -568.23292422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38295137 eV energy without entropy = -90.40841210 energy(sigma->0) = -90.39143828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3533123E-02 (-0.5524651E-03) number of electron 50.0000016 magnetization augmentation part 2.0499191 magnetization Broyden mixing: rms(total) = 0.10904E-01 rms(broyden)= 0.10898E-01 rms(prec ) = 0.23640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 2.6702 2.6702 1.1477 1.1477 0.9874 1.0401 1.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2811.17694187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33149591 PAW double counting = 5741.11100383 -5679.68431445 entropy T*S EENTRO = 0.02543001 eigenvalues EBANDS = -565.41926841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38648449 eV energy without entropy = -90.41191450 energy(sigma->0) = -90.39496116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.4358017E-02 (-0.9939704E-04) number of electron 50.0000016 magnetization augmentation part 2.0499942 magnetization Broyden mixing: rms(total) = 0.72700E-02 rms(broyden)= 0.72690E-02 rms(prec ) = 0.14361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7132 3.8029 2.3644 2.3644 0.9525 1.0796 1.0796 1.0310 1.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2812.58614886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33406857 PAW double counting = 5721.55602233 -5660.12154583 entropy T*S EENTRO = 0.02544541 eigenvalues EBANDS = -564.02479462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39084251 eV energy without entropy = -90.41628792 energy(sigma->0) = -90.39932431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3624702E-02 (-0.1400154E-03) number of electron 50.0000016 magnetization augmentation part 2.0480843 magnetization Broyden mixing: rms(total) = 0.48577E-02 rms(broyden)= 0.48552E-02 rms(prec ) = 0.80581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7778 4.7132 2.6353 2.2601 1.2234 1.1026 1.1026 0.9338 1.0145 1.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.14568482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37684725 PAW double counting = 5734.54922864 -5673.11696763 entropy T*S EENTRO = 0.02544130 eigenvalues EBANDS = -562.50944242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39446721 eV energy without entropy = -90.41990851 energy(sigma->0) = -90.40294764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2229426E-02 (-0.3473575E-04) number of electron 50.0000016 magnetization augmentation part 2.0486210 magnetization Broyden mixing: rms(total) = 0.18961E-02 rms(broyden)= 0.18953E-02 rms(prec ) = 0.38575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 5.6928 2.7488 2.4197 1.7942 1.0342 1.0342 1.0812 1.0812 0.9523 0.9523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.22308225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36184786 PAW double counting = 5727.20740444 -5665.77385953 entropy T*S EENTRO = 0.02542019 eigenvalues EBANDS = -562.42053782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39669664 eV energy without entropy = -90.42211683 energy(sigma->0) = -90.40517004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1319381E-02 (-0.2923251E-04) number of electron 50.0000016 magnetization augmentation part 2.0493943 magnetization Broyden mixing: rms(total) = 0.30301E-02 rms(broyden)= 0.30286E-02 rms(prec ) = 0.40978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8254 5.9790 2.8287 2.3854 1.8091 0.9263 1.0428 1.0428 0.9926 0.9926 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.26160087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35714975 PAW double counting = 5727.59021378 -5666.15569742 entropy T*S EENTRO = 0.02541108 eigenvalues EBANDS = -562.37960282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39801602 eV energy without entropy = -90.42342710 energy(sigma->0) = -90.40648638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3239336E-03 (-0.7748481E-05) number of electron 50.0000016 magnetization augmentation part 2.0489291 magnetization Broyden mixing: rms(total) = 0.11878E-02 rms(broyden)= 0.11870E-02 rms(prec ) = 0.18806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8188 6.0826 2.8375 2.2031 2.2031 1.0728 1.0728 1.1842 1.1842 0.8939 1.0344 1.0284 1.0284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.30331568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35894745 PAW double counting = 5729.89889090 -5668.46516726 entropy T*S EENTRO = 0.02541953 eigenvalues EBANDS = -562.33922536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39833995 eV energy without entropy = -90.42375948 energy(sigma->0) = -90.40681313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4438764E-03 (-0.8804491E-05) number of electron 50.0000016 magnetization augmentation part 2.0490105 magnetization Broyden mixing: rms(total) = 0.11076E-02 rms(broyden)= 0.11066E-02 rms(prec ) = 0.14885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9106 6.9110 3.6167 2.5246 2.2435 1.5135 1.0708 1.0708 0.9224 0.9224 1.0111 1.0111 1.0098 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.25540051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35539735 PAW double counting = 5730.43576367 -5669.00139708 entropy T*S EENTRO = 0.02541207 eigenvalues EBANDS = -562.38466980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39878383 eV energy without entropy = -90.42419590 energy(sigma->0) = -90.40725452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.9415500E-04 (-0.1024113E-05) number of electron 50.0000016 magnetization augmentation part 2.0488773 magnetization Broyden mixing: rms(total) = 0.78984E-03 rms(broyden)= 0.78975E-03 rms(prec ) = 0.10293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9393 7.1168 3.9120 2.6001 2.4259 1.7412 1.0972 1.0972 1.0320 1.0320 1.0836 1.0836 0.9378 0.9956 0.9956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.28867659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35704932 PAW double counting = 5731.14975352 -5669.71596049 entropy T*S EENTRO = 0.02541249 eigenvalues EBANDS = -562.35256671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39887798 eV energy without entropy = -90.42429047 energy(sigma->0) = -90.40734881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.7926292E-04 (-0.1692198E-05) number of electron 50.0000016 magnetization augmentation part 2.0487831 magnetization Broyden mixing: rms(total) = 0.29759E-03 rms(broyden)= 0.29675E-03 rms(prec ) = 0.40821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9540 7.3076 4.3601 2.6468 2.2609 2.2609 1.0754 1.0754 1.3841 1.0144 1.0144 0.8819 0.9727 0.9727 1.0414 1.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.28612921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35706210 PAW double counting = 5730.48261018 -5669.04882586 entropy T*S EENTRO = 0.02541347 eigenvalues EBANDS = -562.35519840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39895725 eV energy without entropy = -90.42437072 energy(sigma->0) = -90.40742840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2986150E-04 (-0.5527033E-06) number of electron 50.0000016 magnetization augmentation part 2.0488597 magnetization Broyden mixing: rms(total) = 0.29497E-03 rms(broyden)= 0.29483E-03 rms(prec ) = 0.37798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9611 7.6184 4.7223 2.6862 2.6862 2.0816 1.6078 1.0644 1.0644 1.0116 1.0116 0.9091 0.9091 1.0121 1.0121 0.9906 0.9906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.27722551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35680313 PAW double counting = 5730.15209475 -5668.71823155 entropy T*S EENTRO = 0.02541178 eigenvalues EBANDS = -562.36395019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39898711 eV energy without entropy = -90.42439889 energy(sigma->0) = -90.40745770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1167299E-04 (-0.1579078E-06) number of electron 50.0000016 magnetization augmentation part 2.0488867 magnetization Broyden mixing: rms(total) = 0.20953E-03 rms(broyden)= 0.20950E-03 rms(prec ) = 0.26780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 7.7220 4.8215 2.9179 2.4357 1.8952 1.8952 1.1121 1.1121 1.0223 1.0223 1.1092 1.1092 1.1236 1.1236 0.9023 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.27214613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35650090 PAW double counting = 5729.88656491 -5668.45268525 entropy T*S EENTRO = 0.02541219 eigenvalues EBANDS = -562.36875588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39899878 eV energy without entropy = -90.42441097 energy(sigma->0) = -90.40746951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3892341E-05 (-0.1427841E-06) number of electron 50.0000016 magnetization augmentation part 2.0488867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.79095928 -Hartree energ DENC = -2814.27776590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35677312 PAW double counting = 5730.05571856 -5668.62192334 entropy T*S EENTRO = 0.02541351 eigenvalues EBANDS = -562.36332910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39900267 eV energy without entropy = -90.42441618 energy(sigma->0) = -90.40747384 -------------------------------------------------------------------------------------------------------- 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 -79.7165 2 -79.6564 3 -79.6700 4 -79.6242 5 -93.1644 6 -93.1177 7 -92.9417 8 -92.7387 9 -39.6953 10 -39.6838 11 -39.6172 12 -39.5963 13 -39.4727 14 -39.5371 15 -39.6881 16 -39.6683 17 -39.6500 18 -43.9041 E-fermi : -5.7698 XC(G=0): -2.6729 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1944 2.00000 2 -23.9903 2.00000 3 -23.6388 2.00000 4 -23.3401 2.00000 5 -14.1559 2.00000 6 -13.4342 2.00000 7 -12.6309 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-.140E+02 -.478E+01 -.569E+01 -.152E-02 -.169E-02 -.110E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.58171 2.60169 4.80538 0.255819 0.081792 -0.109186 5.46518 4.91567 3.75102 0.026656 -0.320288 0.009067 3.06216 3.65336 6.79577 0.091880 -0.294923 -0.184283 2.89771 6.32945 6.24965 0.033362 0.134732 -0.356690 3.25638 2.40668 5.73819 -0.180865 0.148895 0.158368 5.90901 3.43885 4.31690 -0.067171 0.070612 0.058678 2.51305 5.11789 7.29498 -0.093914 -0.018614 0.162690 5.64076 6.54786 3.74985 -0.129470 0.203846 0.070153 3.41145 1.15111 6.52497 -0.010867 0.064688 -0.022357 2.08363 2.34385 4.81141 0.014822 0.000312 0.096793 6.54276 2.67480 3.21583 -0.033239 -0.031252 -0.046436 6.84640 3.60176 5.46644 -0.041707 0.030486 0.003658 1.03777 5.00028 7.49963 0.034130 0.017253 -0.052852 3.21795 5.49393 8.54918 -0.034188 -0.053035 -0.038773 4.27435 7.16291 3.72885 0.086161 -0.019724 -0.017767 6.37358 6.97361 2.52216 0.027868 -0.004811 0.016390 6.36890 6.99532 4.97502 0.012332 0.015784 -0.047452 2.61812 6.31616 5.31534 0.008391 -0.025753 0.300000 ----------------------------------------------------------------------------------- total drift: 0.012236 -0.004583 -0.005266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3990026734 eV energy without entropy= -90.4244161812 energy(sigma->0) = -90.40747384 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.004 4.220 2 1.232 2.979 0.005 4.216 3 1.233 2.977 0.004 4.215 4 1.244 2.948 0.010 4.202 5 0.669 0.953 0.309 1.931 6 0.669 0.955 0.307 1.930 7 0.674 0.961 0.305 1.940 8 0.687 0.977 0.206 1.870 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 155.784 User time (sec): 154.987 System time (sec): 0.796 Elapsed time (sec): 155.864 Maximum memory used (kb): 892288. Average memory used (kb): N/A Minor page faults: 163626 Major page faults: 0 Voluntary context switches: 2416