vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:38:09 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.496- 6 1.63 5 1.65 2 0.564 0.450 0.397- 8 1.65 6 1.66 3 0.327 0.354 0.675- 5 1.62 7 1.65 4 0.366 0.590 0.540- 8 1.70 7 1.70 5 0.336 0.217 0.589- 9 1.48 10 1.49 3 1.62 1 1.65 6 0.604 0.296 0.445- 11 1.48 12 1.49 1 1.63 2 1.66 7 0.291 0.516 0.674- 14 1.48 13 1.48 3 1.65 4 1.70 8 0.507 0.596 0.446- 17 1.48 16 1.51 2 1.65 4 1.70 9 0.344 0.106 0.687- 5 1.48 10 0.219 0.205 0.499- 5 1.49 11 0.658 0.226 0.326- 6 1.48 12 0.704 0.305 0.555- 6 1.49 13 0.145 0.531 0.661- 7 1.48 14 0.346 0.572 0.799- 7 1.48 15 0.321 0.893 0.412- 16 0.496 0.676 0.318- 8 1.51 17 0.607 0.664 0.531- 8 1.48 18 0.303 0.860 0.479- 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) 0.472254130 0.215186780 0.496407800 0.564461370 0.449969260 0.397487820 0.326678860 0.354342420 0.674756380 0.365647550 0.589697910 0.540309120 0.336201260 0.217334790 0.589413570 0.604176580 0.296173760 0.444937760 0.291173280 0.515887880 0.674189730 0.507012320 0.596251930 0.446092520 0.343779540 0.105846350 0.686714450 0.218580690 0.204916530 0.499311650 0.657789440 0.225576970 0.326268940 0.703898830 0.304513780 0.554950580 0.144814710 0.531449660 0.661165480 0.346024170 0.572051350 0.799115760 0.320897810 0.892960440 0.412084560 0.495774660 0.676115410 0.317853430 0.607467960 0.663859780 0.530506300 0.303453010 0.860382940 0.479492130 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) 0.47225413 0.21518678 0.49640780 0.56446137 0.44996926 0.39748782 0.32667886 0.35434242 0.67475638 0.36564755 0.58969791 0.54030912 0.33620126 0.21733479 0.58941357 0.60417658 0.29617376 0.44493776 0.29117328 0.51588788 0.67418973 0.50701232 0.59625193 0.44609252 0.34377954 0.10584635 0.68671445 0.21858069 0.20491653 0.49931165 0.65778944 0.22557697 0.32626894 0.70389883 0.30451378 0.55495058 0.14481471 0.53144966 0.66116548 0.34602417 0.57205135 0.79911576 0.32089781 0.89296044 0.41208456 0.49577466 0.67611541 0.31785343 0.60746796 0.66385978 0.53050630 0.30345301 0.86038294 0.47949213 position of ions in cartesian coordinates (Angst): 4.72254130 2.15186780 4.96407800 5.64461370 4.49969260 3.97487820 3.26678860 3.54342420 6.74756380 3.65647550 5.89697910 5.40309120 3.36201260 2.17334790 5.89413570 6.04176580 2.96173760 4.44937760 2.91173280 5.15887880 6.74189730 5.07012320 5.96251930 4.46092520 3.43779540 1.05846350 6.86714450 2.18580690 2.04916530 4.99311650 6.57789440 2.25576970 3.26268940 7.03898830 3.04513780 5.54950580 1.44814710 5.31449660 6.61165480 3.46024170 5.72051350 7.99115760 3.20897810 8.92960440 4.12084560 4.95774660 6.76115410 3.17853430 6.07467960 6.63859780 5.30506300 3.03453010 8.60382940 4.79492130 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3708884E+03 (-0.1426565E+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 = 1037.69887205 -Hartree energ DENC = -2833.50545958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83575936 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01763419 eigenvalues EBANDS = -265.88324482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.88837919 eV energy without entropy = 370.87074500 energy(sigma->0) = 370.88250113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3688066E+03 (-0.3562587E+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 = 1037.69887205 -Hartree energ DENC = -2833.50545958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83575936 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00273164 eigenvalues EBANDS = -634.67492078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.08180068 eV energy without entropy = 2.07906904 energy(sigma->0) = 2.08089013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9853880E+02 (-0.9820469E+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 = 1037.69887205 -Hartree energ DENC = -2833.50545958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83575936 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01357587 eigenvalues EBANDS = -733.22456704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.45700135 eV energy without entropy = -96.47057722 energy(sigma->0) = -96.46152664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4502606E+01 (-0.4490952E+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 = 1037.69887205 -Hartree energ DENC = -2833.50545958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83575936 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01488122 eigenvalues EBANDS = -737.72847815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.95960710 eV energy without entropy = -100.97448832 energy(sigma->0) = -100.96456751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9106194E-01 (-0.9100751E-01) number of electron 49.9999889 magnetization augmentation part 2.6888522 magnetization Broyden mixing: rms(total) = 0.22393E+01 rms(broyden)= 0.22384E+01 rms(prec ) = 0.27460E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2833.50545958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83575936 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01470239 eigenvalues EBANDS = -737.81936126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05066904 eV energy without entropy = -101.06537144 energy(sigma->0) = -101.05556984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8582199E+01 (-0.3083351E+01) number of electron 49.9999904 magnetization augmentation part 2.1156194 magnetization Broyden mixing: rms(total) = 0.11742E+01 rms(broyden)= 0.11739E+01 rms(prec ) = 0.13074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 1.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2934.75118970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63810976 PAW double counting = 3110.98565728 -3049.34657673 entropy T*S EENTRO = 0.01458438 eigenvalues EBANDS = -633.34307802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.46846979 eV energy without entropy = -92.48305417 energy(sigma->0) = -92.47333125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8554690E+00 (-0.1670468E+00) number of electron 49.9999906 magnetization augmentation part 2.0337067 magnetization Broyden mixing: rms(total) = 0.47923E+00 rms(broyden)= 0.47917E+00 rms(prec ) = 0.58457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 1.1065 1.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2959.75121620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73257875 PAW double counting = 4740.96253666 -4679.42658748 entropy T*S EENTRO = 0.01449470 eigenvalues EBANDS = -609.47883049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61300082 eV energy without entropy = -91.62749552 energy(sigma->0) = -91.61783239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790725E+00 (-0.5809101E-01) number of electron 49.9999906 magnetization augmentation part 2.0530371 magnetization Broyden mixing: rms(total) = 0.16292E+00 rms(broyden)= 0.16291E+00 rms(prec ) = 0.22265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.1717 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2975.52976476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05206816 PAW double counting = 5492.32095655 -5430.79134579 entropy T*S EENTRO = 0.01363606 eigenvalues EBANDS = -594.63350181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23392833 eV energy without entropy = -91.24756439 energy(sigma->0) = -91.23847369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8232180E-01 (-0.1305582E-01) number of electron 49.9999906 magnetization augmentation part 2.0531946 magnetization Broyden mixing: rms(total) = 0.43906E-01 rms(broyden)= 0.43883E-01 rms(prec ) = 0.87172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3652 1.0801 1.0801 1.5323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2991.26042700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04451406 PAW double counting = 5762.25149513 -5700.77762430 entropy T*S EENTRO = 0.01345890 eigenvalues EBANDS = -579.75704657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15160654 eV energy without entropy = -91.16506543 energy(sigma->0) = -91.15609284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9428507E-02 (-0.3042672E-02) number of electron 49.9999906 magnetization augmentation part 2.0456069 magnetization Broyden mixing: rms(total) = 0.27153E-01 rms(broyden)= 0.27144E-01 rms(prec ) = 0.54383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 2.4882 2.4882 0.9652 1.1620 1.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -2999.48343392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37169456 PAW double counting = 5773.43723535 -5711.97301106 entropy T*S EENTRO = 0.01375821 eigenvalues EBANDS = -571.84244443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14217803 eV energy without entropy = -91.15593624 energy(sigma->0) = -91.14676410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4086819E-02 (-0.1168553E-02) number of electron 49.9999906 magnetization augmentation part 2.0518128 magnetization Broyden mixing: rms(total) = 0.16744E-01 rms(broyden)= 0.16735E-01 rms(prec ) = 0.32371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.5488 2.1995 1.0382 1.1428 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3002.55489310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35705290 PAW double counting = 5700.57143360 -5639.06718818 entropy T*S EENTRO = 0.01405365 eigenvalues EBANDS = -568.80074695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14626485 eV energy without entropy = -91.16031849 energy(sigma->0) = -91.15094940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2038282E-02 (-0.3503553E-03) number of electron 49.9999906 magnetization augmentation part 2.0475574 magnetization Broyden mixing: rms(total) = 0.86643E-02 rms(broyden)= 0.86592E-02 rms(prec ) = 0.21544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6647 3.1484 2.3667 1.9336 1.1319 1.1319 0.8933 1.0473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3004.83001083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45308992 PAW double counting = 5725.85787695 -5664.36109318 entropy T*S EENTRO = 0.01386394 eigenvalues EBANDS = -566.61605318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14830313 eV energy without entropy = -91.16216707 energy(sigma->0) = -91.15292444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4310367E-02 (-0.3162033E-03) number of electron 49.9999906 magnetization augmentation part 2.0495840 magnetization Broyden mixing: rms(total) = 0.87800E-02 rms(broyden)= 0.87756E-02 rms(prec ) = 0.14057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6270 3.4742 2.3720 2.1562 1.1254 1.1254 0.9309 0.9159 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3006.70936058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45669231 PAW double counting = 5710.53667517 -5649.02458557 entropy T*S EENTRO = 0.01373515 eigenvalues EBANDS = -564.75979323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15261350 eV energy without entropy = -91.16634865 energy(sigma->0) = -91.15719188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1550060E-02 (-0.5879496E-04) number of electron 49.9999906 magnetization augmentation part 2.0488782 magnetization Broyden mixing: rms(total) = 0.38009E-02 rms(broyden)= 0.37995E-02 rms(prec ) = 0.80142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7281 4.4574 2.5752 2.2307 1.1245 1.1245 1.1228 1.1228 0.9469 0.8479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.18400776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46272863 PAW double counting = 5712.05858840 -5650.54852908 entropy T*S EENTRO = 0.01392981 eigenvalues EBANDS = -564.29089681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15416356 eV energy without entropy = -91.16809337 energy(sigma->0) = -91.15880683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2894217E-02 (-0.8371690E-04) number of electron 49.9999906 magnetization augmentation part 2.0484223 magnetization Broyden mixing: rms(total) = 0.42218E-02 rms(broyden)= 0.42184E-02 rms(prec ) = 0.63628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 5.7113 2.6876 2.2911 1.6480 0.9994 0.9994 1.1057 1.1057 0.8991 0.8695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.69594947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46591319 PAW double counting = 5714.98429652 -5653.47575720 entropy T*S EENTRO = 0.01403380 eigenvalues EBANDS = -563.78361787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15705777 eV energy without entropy = -91.17109158 energy(sigma->0) = -91.16173571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1581966E-02 (-0.1782797E-04) number of electron 49.9999906 magnetization augmentation part 2.0483051 magnetization Broyden mixing: rms(total) = 0.22513E-02 rms(broyden)= 0.22508E-02 rms(prec ) = 0.34508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9135 6.5182 2.8459 2.4267 2.0601 1.0832 1.0832 1.1209 1.1209 0.9623 0.9623 0.8645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.79912018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46365617 PAW double counting = 5716.97827779 -5655.47019973 entropy T*S EENTRO = 0.01396789 eigenvalues EBANDS = -563.67924492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15863974 eV energy without entropy = -91.17260763 energy(sigma->0) = -91.16329570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1064629E-02 (-0.2436253E-04) number of electron 49.9999906 magnetization augmentation part 2.0488853 magnetization Broyden mixing: rms(total) = 0.15781E-02 rms(broyden)= 0.15758E-02 rms(prec ) = 0.22094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.0753 3.4092 2.6077 2.0847 1.5730 1.0478 1.0478 1.1165 1.1165 0.9194 0.9194 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.74908149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45707146 PAW double counting = 5715.89010303 -5654.38107629 entropy T*S EENTRO = 0.01392772 eigenvalues EBANDS = -563.72467205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15970437 eV energy without entropy = -91.17363209 energy(sigma->0) = -91.16434694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3956954E-03 (-0.3574013E-05) number of electron 49.9999906 magnetization augmentation part 2.0487781 magnetization Broyden mixing: rms(total) = 0.11535E-02 rms(broyden)= 0.11534E-02 rms(prec ) = 0.14770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0058 7.4350 3.8717 2.6091 2.2879 1.7451 1.0805 1.0805 1.1080 1.1080 0.9882 0.9882 0.9247 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.73262713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45664372 PAW double counting = 5716.34629532 -5654.83755058 entropy T*S EENTRO = 0.01395329 eigenvalues EBANDS = -563.74083794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16010006 eV energy without entropy = -91.17405336 energy(sigma->0) = -91.16475116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1030757E-03 (-0.2941380E-05) number of electron 49.9999906 magnetization augmentation part 2.0487359 magnetization Broyden mixing: rms(total) = 0.36543E-03 rms(broyden)= 0.36409E-03 rms(prec ) = 0.50917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9255 7.4511 3.9329 2.5326 2.3462 1.6824 1.0823 1.0823 1.0937 1.0937 0.9408 0.9408 0.8416 0.9685 0.9685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.71231523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45563974 PAW double counting = 5716.09473732 -5654.58586101 entropy T*S EENTRO = 0.01397537 eigenvalues EBANDS = -563.76040257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16020314 eV energy without entropy = -91.17417851 energy(sigma->0) = -91.16486160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2925222E-04 (-0.3564095E-06) number of electron 49.9999906 magnetization augmentation part 2.0487274 magnetization Broyden mixing: rms(total) = 0.16530E-03 rms(broyden)= 0.16518E-03 rms(prec ) = 0.27730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9924 7.7504 4.4153 2.6019 2.6019 1.7125 1.6478 1.0912 1.0912 1.1323 1.1323 1.0253 1.0253 0.8997 0.8997 0.8591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.71084690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45553462 PAW double counting = 5716.03737805 -5654.52850582 entropy T*S EENTRO = 0.01396361 eigenvalues EBANDS = -563.76177920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16023239 eV energy without entropy = -91.17419600 energy(sigma->0) = -91.16488693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4079743E-04 (-0.5150331E-06) number of electron 49.9999906 magnetization augmentation part 2.0487061 magnetization Broyden mixing: rms(total) = 0.17328E-03 rms(broyden)= 0.17321E-03 rms(prec ) = 0.23041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9681 7.8297 4.6853 2.6643 2.6643 2.0284 1.6944 1.0340 1.0340 1.1098 1.1098 1.0112 1.0112 0.9425 0.9425 0.8966 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.71351751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45590800 PAW double counting = 5716.17632199 -5654.66750946 entropy T*S EENTRO = 0.01396393 eigenvalues EBANDS = -563.75946340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16027319 eV energy without entropy = -91.17423712 energy(sigma->0) = -91.16492783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5679715E-05 (-0.9560243E-07) number of electron 49.9999906 magnetization augmentation part 2.0487061 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.69887205 -Hartree energ DENC = -3007.71695606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45614988 PAW double counting = 5716.24268045 -5654.73390132 entropy T*S EENTRO = 0.01396784 eigenvalues EBANDS = -563.75624291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16027887 eV energy without entropy = -91.17424671 energy(sigma->0) = -91.16493482 -------------------------------------------------------------------------------------------------------- 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 -79.6753 2 -79.6868 3 -79.8151 4 -79.5188 5 -93.0785 6 -93.1156 7 -93.3568 8 -93.2003 9 -39.6169 10 -39.6237 11 -39.6926 12 -39.6587 13 -39.9668 14 -39.9456 15 -40.2297 16 -39.5761 17 -39.5325 18 -40.2404 E-fermi : -5.6546 XC(G=0): -2.6075 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2656 2.00000 2 -23.8174 2.00000 3 -23.5563 2.00000 4 -23.0709 2.00000 5 -14.2314 2.00000 6 -13.1018 2.00000 7 -12.8844 2.00000 8 -10.9717 2.00000 9 -10.3010 2.00000 10 -9.6120 2.00000 11 -9.3298 2.00000 12 -9.2036 2.00000 13 -9.0712 2.00000 14 -8.9202 2.00000 15 -8.7017 2.00000 16 -8.4760 2.00000 17 -8.0880 2.00000 18 -7.6445 2.00000 19 -7.5747 2.00000 20 -7.1261 2.00000 21 -6.9421 2.00000 22 -6.7808 2.00000 23 -6.2771 2.00010 24 -6.0985 2.00739 25 -5.8172 1.98660 26 0.1713 0.00000 27 0.2327 0.00000 28 0.4752 0.00000 29 0.6046 0.00000 30 0.7089 0.00000 31 1.2677 0.00000 32 1.3837 0.00000 33 1.4912 0.00000 34 1.5598 0.00000 35 1.8127 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2660 2.00000 2 -23.8178 2.00000 3 -23.5568 2.00000 4 -23.0714 2.00000 5 -14.2316 2.00000 6 -13.1021 2.00000 7 -12.8849 2.00000 8 -10.9723 2.00000 9 -10.2991 2.00000 10 -9.6145 2.00000 11 -9.3297 2.00000 12 -9.2045 2.00000 13 -9.0717 2.00000 14 -8.9206 2.00000 15 -8.7014 2.00000 16 -8.4768 2.00000 17 -8.0886 2.00000 18 -7.6453 2.00000 19 -7.5756 2.00000 20 -7.1275 2.00000 21 -6.9435 2.00000 22 -6.7818 2.00000 23 -6.2724 2.00011 24 -6.1006 2.00710 25 -5.8235 2.00111 26 0.1941 0.00000 27 0.3052 0.00000 28 0.5820 0.00000 29 0.6267 0.00000 30 0.7083 0.00000 31 0.9067 0.00000 32 1.3814 0.00000 33 1.5475 0.00000 34 1.6200 0.00000 35 1.7269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.327E+02 0.184E+03 0.553E+02 0.324E+02 -.201E+03 -.630E+02 0.275E-01 0.165E+02 0.789E+01 0.267E-03 -.187E-03 -.242E-03 -.117E+03 -.409E+02 0.164E+03 0.121E+03 0.417E+02 -.183E+03 -.426E+01 -.104E+01 0.195E+02 0.269E-03 0.359E-03 -.607E-03 0.709E+02 0.456E+02 -.184E+03 -.660E+02 -.482E+02 0.202E+03 -.498E+01 0.362E+01 -.175E+02 -.912E-04 0.157E-03 0.228E-03 0.896E+02 -.157E+03 0.191E+02 -.101E+03 0.169E+03 -.257E+02 0.119E+02 -.126E+02 0.656E+01 0.336E-03 0.204E-03 0.190E-03 0.109E+03 0.144E+03 -.241E+02 -.112E+03 -.146E+03 0.248E+02 0.288E+01 0.126E+01 -.112E+01 0.228E-03 -.270E-03 -.236E-03 -.167E+03 0.754E+02 0.401E+02 0.170E+03 -.769E+02 -.398E+02 -.305E+01 0.189E+01 -.453E+00 -.351E-03 0.367E-03 -.169E-03 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--------------------------------------------------- free energy TOTEN = -91.1602788697 eV energy without entropy= -91.1742467062 energy(sigma->0) = -91.16493482 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.979 0.005 4.219 2 1.237 2.964 0.005 4.206 3 1.236 2.982 0.005 4.223 4 1.235 2.929 0.004 4.168 5 0.674 0.968 0.317 1.959 6 0.672 0.958 0.306 1.936 7 0.673 0.931 0.279 1.883 8 0.667 0.927 0.283 1.876 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.154 0.001 0.000 0.155 16 0.148 0.001 0.000 0.149 17 0.154 0.001 0.000 0.155 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.16 15.64 1.20 26.00 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.934 User time (sec): 161.015 System time (sec): 0.920 Elapsed time (sec): 162.114 Maximum memory used (kb): 892932. Average memory used (kb): N/A Minor page faults: 161983 Major page faults: 0 Voluntary context switches: 3204