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 08:24:27 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 0.467 0.263 0.492- 6 1.64 5 1.64 2 0.557 0.505 0.428- 6 1.63 8 1.65 3 0.283 0.347 0.674- 5 1.63 7 1.64 4 0.235 0.579 0.552- 18 0.97 7 1.66 5 0.325 0.230 0.568- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.599 0.349 0.448- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.240 0.504 0.700- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.583 0.666 0.400- 15 1.49 17 1.49 16 1.49 2 1.65 9 0.344 0.105 0.647- 5 1.49 10 0.218 0.214 0.466- 5 1.49 11 0.648 0.292 0.318- 6 1.49 12 0.701 0.339 0.557- 6 1.50 13 0.107 0.507 0.765- 7 1.48 14 0.343 0.563 0.790- 7 1.49 15 0.459 0.739 0.439- 8 1.49 16 0.614 0.689 0.256- 8 1.49 17 0.697 0.716 0.483- 8 1.49 18 0.189 0.665 0.548- 4 0.97 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) 0.467115690 0.262503070 0.492142440 0.557447920 0.505229010 0.427843540 0.283133470 0.347487410 0.673707180 0.234611460 0.579079840 0.551899750 0.325335360 0.230193580 0.568037300 0.599002570 0.348627120 0.447786970 0.240082980 0.503511310 0.700147460 0.582695380 0.665509710 0.400473980 0.344039900 0.105395630 0.647369570 0.217967660 0.214174300 0.465521440 0.647882970 0.292156740 0.318336710 0.701221350 0.338580300 0.556526880 0.106973480 0.507482270 0.765327030 0.343113070 0.563182380 0.789793130 0.459448800 0.739431020 0.439067540 0.614281150 0.688795670 0.256241480 0.696556360 0.716464880 0.482719550 0.189176370 0.664713560 0.548116290 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) 0.46711569 0.26250307 0.49214244 0.55744792 0.50522901 0.42784354 0.28313347 0.34748741 0.67370718 0.23461146 0.57907984 0.55189975 0.32533536 0.23019358 0.56803730 0.59900257 0.34862712 0.44778697 0.24008298 0.50351131 0.70014746 0.58269538 0.66550971 0.40047398 0.34403990 0.10539563 0.64736957 0.21796766 0.21417430 0.46552144 0.64788297 0.29215674 0.31833671 0.70122135 0.33858030 0.55652688 0.10697348 0.50748227 0.76532703 0.34311307 0.56318238 0.78979313 0.45944880 0.73943102 0.43906754 0.61428115 0.68879567 0.25624148 0.69655636 0.71646488 0.48271955 0.18917637 0.66471356 0.54811629 position of ions in cartesian coordinates (Angst): 4.67115690 2.62503070 4.92142440 5.57447920 5.05229010 4.27843540 2.83133470 3.47487410 6.73707180 2.34611460 5.79079840 5.51899750 3.25335360 2.30193580 5.68037300 5.99002570 3.48627120 4.47786970 2.40082980 5.03511310 7.00147460 5.82695380 6.65509710 4.00473980 3.44039900 1.05395630 6.47369570 2.17967660 2.14174300 4.65521440 6.47882970 2.92156740 3.18336710 7.01221350 3.38580300 5.56526880 1.06973480 5.07482270 7.65327030 3.43113070 5.63182380 7.89793130 4.59448800 7.39431020 4.39067540 6.14281150 6.88795670 2.56241480 6.96556360 7.16464880 4.82719550 1.89176370 6.64713560 5.48116290 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3663489E+03 (-0.1429783E+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 = 871.43017670 -Hartree energ DENC = -2665.79740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76960146 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01039117 eigenvalues EBANDS = -271.78867887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.34890616 eV energy without entropy = 366.33851499 energy(sigma->0) = 366.34544244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3655255E+03 (-0.3543400E+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 = 871.43017670 -Hartree energ DENC = -2665.79740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76960146 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00394009 eigenvalues EBANDS = -637.30772720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.82340675 eV energy without entropy = 0.81946666 energy(sigma->0) = 0.82209338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9675828E+02 (-0.9646213E+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 = 871.43017670 -Hartree energ DENC = -2665.79740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76960146 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02267390 eigenvalues EBANDS = -734.08474568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.93487792 eV energy without entropy = -95.95755182 energy(sigma->0) = -95.94243588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4363327E+01 (-0.4354362E+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 = 871.43017670 -Hartree energ DENC = -2665.79740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76960146 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02804714 eigenvalues EBANDS = -738.45344602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29820501 eV energy without entropy = -100.32625216 energy(sigma->0) = -100.30755406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8675656E-01 (-0.8672899E-01) number of electron 49.9999933 magnetization augmentation part 2.6831264 magnetization Broyden mixing: rms(total) = 0.22299E+01 rms(broyden)= 0.22288E+01 rms(prec ) = 0.27437E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2665.79740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76960146 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02786395 eigenvalues EBANDS = -738.54001938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38496157 eV energy without entropy = -100.41282552 energy(sigma->0) = -100.39424955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8703358E+01 (-0.3121326E+01) number of electron 49.9999945 magnetization augmentation part 2.1182408 magnetization Broyden mixing: rms(total) = 0.11696E+01 rms(broyden)= 0.11693E+01 rms(prec ) = 0.13076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2769.94668403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54114932 PAW double counting = 3110.17731544 -3048.60545847 entropy T*S EENTRO = 0.02631772 eigenvalues EBANDS = -630.93957112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68160325 eV energy without entropy = -91.70792096 energy(sigma->0) = -91.69037582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8491141E+00 (-0.1816482E+00) number of electron 49.9999944 magnetization augmentation part 2.0341294 magnetization Broyden mixing: rms(total) = 0.48479E+00 rms(broyden)= 0.48469E+00 rms(prec ) = 0.59633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.1202 1.3959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2796.41681976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63754067 PAW double counting = 4729.86873086 -4668.41366122 entropy T*S EENTRO = 0.02593740 eigenvalues EBANDS = -605.59954499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83248915 eV energy without entropy = -90.85842654 energy(sigma->0) = -90.84113495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4107503E+00 (-0.5441661E-01) number of electron 49.9999945 magnetization augmentation part 2.0533378 magnetization Broyden mixing: rms(total) = 0.17853E+00 rms(broyden)= 0.17849E+00 rms(prec ) = 0.24577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.1161 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2812.23000198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90891700 PAW double counting = 5443.51817067 -5382.07281812 entropy T*S EENTRO = 0.02506928 eigenvalues EBANDS = -590.63640363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42173889 eV energy without entropy = -90.44680817 energy(sigma->0) = -90.43009532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9148331E-01 (-0.1574689E-01) number of electron 49.9999943 magnetization augmentation part 2.0624951 magnetization Broyden mixing: rms(total) = 0.57065E-01 rms(broyden)= 0.56987E-01 rms(prec ) = 0.10866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.2604 1.1275 1.1275 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2826.76704796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.84270557 PAW double counting = 5757.38409325 -5695.98710335 entropy T*S EENTRO = 0.02633850 eigenvalues EBANDS = -576.89456949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33025558 eV energy without entropy = -90.35659408 energy(sigma->0) = -90.33903508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1427847E-01 (-0.3680940E-02) number of electron 49.9999944 magnetization augmentation part 2.0541209 magnetization Broyden mixing: rms(total) = 0.34932E-01 rms(broyden)= 0.34920E-01 rms(prec ) = 0.70985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.1678 1.8081 1.0490 1.0490 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2833.32442983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15559713 PAW double counting = 5804.35596322 -5742.98067403 entropy T*S EENTRO = 0.02482222 eigenvalues EBANDS = -570.61258372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31597711 eV energy without entropy = -90.34079933 energy(sigma->0) = -90.32425118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1731505E-02 (-0.1275825E-02) number of electron 49.9999944 magnetization augmentation part 2.0488590 magnetization Broyden mixing: rms(total) = 0.21659E-01 rms(broyden)= 0.21645E-01 rms(prec ) = 0.46410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 2.3949 2.3949 1.0863 1.0863 0.8349 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2838.12209227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28832971 PAW double counting = 5774.43080395 -5713.03821947 entropy T*S EENTRO = 0.02452664 eigenvalues EBANDS = -565.96638508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31770861 eV energy without entropy = -90.34223526 energy(sigma->0) = -90.32588416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3209861E-02 (-0.3352014E-03) number of electron 49.9999944 magnetization augmentation part 2.0518428 magnetization Broyden mixing: rms(total) = 0.12716E-01 rms(broyden)= 0.12690E-01 rms(prec ) = 0.28651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.5289 2.5289 1.1766 1.1766 1.0028 0.7681 0.7681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2840.80819325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33613303 PAW double counting = 5738.76101158 -5677.34325375 entropy T*S EENTRO = 0.02508702 eigenvalues EBANDS = -563.35703100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32091847 eV energy without entropy = -90.34600549 energy(sigma->0) = -90.32928081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3143207E-02 (-0.1717828E-03) number of electron 49.9999944 magnetization augmentation part 2.0531649 magnetization Broyden mixing: rms(total) = 0.11059E-01 rms(broyden)= 0.11046E-01 rms(prec ) = 0.20870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 3.0247 2.4072 1.5904 1.1447 1.1447 0.9849 0.7485 0.7485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2842.24368931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35677788 PAW double counting = 5727.41187361 -5665.98441517 entropy T*S EENTRO = 0.02462295 eigenvalues EBANDS = -561.95455954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32406168 eV energy without entropy = -90.34868463 energy(sigma->0) = -90.33226933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) :-0.3630093E-02 (-0.2376120E-03) number of electron 49.9999944 magnetization augmentation part 2.0508034 magnetization Broyden mixing: rms(total) = 0.62352E-02 rms(broyden)= 0.62214E-02 rms(prec ) = 0.11914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 4.0292 2.4888 2.0914 1.1162 1.1162 0.9137 0.9137 0.7212 0.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.13046052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40110074 PAW double counting = 5735.13504687 -5673.70968787 entropy T*S EENTRO = 0.02488096 eigenvalues EBANDS = -560.11389985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32769177 eV energy without entropy = -90.35257273 energy(sigma->0) = -90.33598543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1892984E-02 (-0.4145186E-04) number of electron 49.9999944 magnetization augmentation part 2.0507701 magnetization Broyden mixing: rms(total) = 0.46304E-02 rms(broyden)= 0.46283E-02 rms(prec ) = 0.79815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6176 4.4872 2.4260 2.4260 1.1703 1.1703 1.0358 1.0358 0.9628 0.7306 0.7306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.53248820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39403557 PAW double counting = 5731.03100765 -5669.60213083 entropy T*S EENTRO = 0.02474976 eigenvalues EBANDS = -559.71008661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32958476 eV energy without entropy = -90.35433452 energy(sigma->0) = -90.33783468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 740 total energy-change (2. order) :-0.2460090E-02 (-0.8037127E-04) number of electron 49.9999944 magnetization augmentation part 2.0516740 magnetization Broyden mixing: rms(total) = 0.33388E-02 rms(broyden)= 0.33359E-02 rms(prec ) = 0.53112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7198 5.7226 2.7129 2.0921 1.8973 1.0927 1.0927 0.9594 0.9594 0.9370 0.7261 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.76519571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39011276 PAW double counting = 5730.69831345 -5669.26922916 entropy T*S EENTRO = 0.02480358 eigenvalues EBANDS = -559.47617767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33204485 eV energy without entropy = -90.35684843 energy(sigma->0) = -90.34031271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9485440E-03 (-0.1366662E-04) number of electron 49.9999944 magnetization augmentation part 2.0517110 magnetization Broyden mixing: rms(total) = 0.28799E-02 rms(broyden)= 0.28778E-02 rms(prec ) = 0.41347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 5.8909 2.8578 2.3128 1.8639 1.1403 1.1403 0.9473 0.9473 0.9851 0.9309 0.7256 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.68520490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38026935 PAW double counting = 5728.04905664 -5666.61945541 entropy T*S EENTRO = 0.02471956 eigenvalues EBANDS = -559.54770654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33299339 eV energy without entropy = -90.35771295 energy(sigma->0) = -90.34123324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) :-0.5878998E-03 (-0.1199570E-04) number of electron 49.9999944 magnetization augmentation part 2.0516827 magnetization Broyden mixing: rms(total) = 0.10512E-02 rms(broyden)= 0.10492E-02 rms(prec ) = 0.17662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 6.4770 3.0540 2.5156 1.8033 1.8033 1.1438 1.1438 1.0115 1.0115 0.9314 0.9314 0.7265 0.7265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.73774213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38068120 PAW double counting = 5729.97958585 -5668.54979400 entropy T*S EENTRO = 0.02475285 eigenvalues EBANDS = -559.49639296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33358129 eV energy without entropy = -90.35833414 energy(sigma->0) = -90.34183224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4620261E-03 (-0.8366520E-05) number of electron 49.9999944 magnetization augmentation part 2.0513595 magnetization Broyden mixing: rms(total) = 0.99400E-03 rms(broyden)= 0.99313E-03 rms(prec ) = 0.12934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8074 6.9273 3.6155 2.5548 2.1759 1.3796 0.9900 0.9900 1.0991 1.0991 1.0199 1.0199 0.9808 0.7260 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.76543724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38238798 PAW double counting = 5731.29772851 -5669.86840102 entropy T*S EENTRO = 0.02473789 eigenvalues EBANDS = -559.47038734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33404332 eV energy without entropy = -90.35878121 energy(sigma->0) = -90.34228928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7644044E-04 (-0.6232491E-06) number of electron 49.9999944 magnetization augmentation part 2.0514121 magnetization Broyden mixing: rms(total) = 0.77615E-03 rms(broyden)= 0.77608E-03 rms(prec ) = 0.10186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8266 7.1339 3.9085 2.5278 2.2234 1.3692 1.3692 1.0463 1.0463 1.1549 1.1549 1.2155 0.7269 0.7269 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.74582300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38090434 PAW double counting = 5730.92873040 -5669.49917696 entropy T*S EENTRO = 0.02474682 eigenvalues EBANDS = -559.48882926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33411976 eV energy without entropy = -90.35886658 energy(sigma->0) = -90.34236870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.6917871E-04 (-0.1461116E-05) number of electron 49.9999944 magnetization augmentation part 2.0515453 magnetization Broyden mixing: rms(total) = 0.40180E-03 rms(broyden)= 0.40127E-03 rms(prec ) = 0.54842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 7.5180 4.4044 2.6838 2.4529 1.8695 1.1742 1.1742 1.1414 1.1414 0.9898 0.9898 0.7263 0.7263 0.9722 0.9722 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.73242912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38020624 PAW double counting = 5730.49730911 -5669.06775116 entropy T*S EENTRO = 0.02474568 eigenvalues EBANDS = -559.50159758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33418894 eV energy without entropy = -90.35893461 energy(sigma->0) = -90.34243750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.3922290E-04 (-0.6208800E-06) number of electron 49.9999944 magnetization augmentation part 2.0514853 magnetization Broyden mixing: rms(total) = 0.26244E-03 rms(broyden)= 0.26229E-03 rms(prec ) = 0.33150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8341 7.7143 4.4889 2.6787 2.4602 1.7307 1.1193 1.1193 1.4348 0.9757 0.9757 1.1406 1.1406 0.9277 0.9277 0.8931 0.7264 0.7264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.73613387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38077835 PAW double counting = 5730.55349114 -5669.12416382 entropy T*S EENTRO = 0.02474094 eigenvalues EBANDS = -559.49826879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33422816 eV energy without entropy = -90.35896910 energy(sigma->0) = -90.34247514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.4355386E-05 (-0.1901838E-06) number of electron 49.9999944 magnetization augmentation part 2.0514853 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.43017670 -Hartree energ DENC = -2844.73636919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38076458 PAW double counting = 5730.56265795 -5669.13333113 entropy T*S EENTRO = 0.02474018 eigenvalues EBANDS = -559.49802281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33423252 eV energy without entropy = -90.35897270 energy(sigma->0) = -90.34247924 -------------------------------------------------------------------------------------------------------- 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 -79.6221 2 -79.6118 3 -79.6302 4 -79.5490 5 -93.0643 6 -93.0774 7 -92.9559 8 -92.6701 9 -39.5544 10 -39.5767 11 -39.5808 12 -39.5724 13 -39.5546 14 -39.4595 15 -39.5864 16 -39.6136 17 -39.6013 18 -43.9509 E-fermi : -5.6878 XC(G=0): -2.6749 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1684 2.00000 2 -23.9228 2.00000 3 -23.6014 2.00000 4 -23.2804 2.00000 5 -14.1153 2.00000 6 -13.3982 2.00000 7 -12.4560 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-.337E+01 0.305E+02 0.123E+02 -.211E-03 -.161E-02 0.203E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67116 2.62503 4.92142 -0.082682 -0.048297 0.009196 5.57448 5.05229 4.27844 0.093687 0.084736 -0.035632 2.83133 3.47487 6.73707 -0.049867 0.168888 0.028485 2.34611 5.79080 5.51900 -0.003798 -0.095345 0.258249 3.25335 2.30194 5.68037 0.114798 -0.144782 -0.080724 5.99003 3.48627 4.47787 -0.049420 -0.064041 0.017954 2.40083 5.03511 7.00147 0.119792 0.006338 -0.157403 5.82695 6.65510 4.00474 -0.028269 0.021216 0.020314 3.44040 1.05396 6.47370 -0.017728 0.030098 -0.042219 2.17968 2.14174 4.65521 0.078153 0.015903 0.012152 6.47883 2.92157 3.18337 -0.004250 0.048114 0.109283 7.01221 3.38580 5.56527 -0.025026 -0.004242 -0.094513 1.06973 5.07482 7.65327 -0.142929 -0.007973 0.060116 3.43113 5.63182 7.89793 0.011989 0.038847 -0.040437 4.59449 7.39431 4.39068 -0.010444 0.022907 -0.045598 6.14281 6.88796 2.56241 -0.029305 -0.024927 0.022019 6.96556 7.16465 4.82720 0.031186 -0.055804 0.012899 1.89176 6.64714 5.48116 -0.005889 0.008364 -0.054141 ----------------------------------------------------------------------------------- total drift: 0.001741 -0.006887 -0.016100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3342325150 eV energy without entropy= -90.3589726964 energy(sigma->0) = -90.34247924 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.984 0.004 4.220 2 1.231 2.983 0.004 4.218 3 1.234 2.981 0.005 4.220 4 1.245 2.942 0.011 4.198 5 0.669 0.954 0.312 1.935 6 0.668 0.955 0.314 1.936 7 0.674 0.959 0.298 1.931 8 0.686 0.977 0.204 1.867 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.890 User time (sec): 159.054 System time (sec): 0.836 Elapsed time (sec): 160.061 Maximum memory used (kb): 888196. Average memory used (kb): N/A Minor page faults: 166586 Major page faults: 0 Voluntary context switches: 3130