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 01:47:50 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 0.244 0.474- 6 1.64 5 1.64 2 0.553 0.476 0.364- 6 1.64 8 1.65 3 0.331 0.380 0.661- 5 1.64 7 1.65 4 0.268 0.644 0.622- 18 0.97 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.670 0.255 0.326- 6 1.48 12 0.684 0.358 0.550- 6 1.49 13 0.118 0.491 0.748- 7 1.48 14 0.337 0.544 0.851- 7 1.49 15 0.390 0.673 0.340- 8 1.49 16 0.623 0.705 0.273- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.694 0.616- 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) 0.467255960 0.243820080 0.473568790 0.553067750 0.475741460 0.364314550 0.330722070 0.379685800 0.661033790 0.267822240 0.644095500 0.622138800 0.328092740 0.249819740 0.560851980 0.598529890 0.332573890 0.429960580 0.262328000 0.514957420 0.725288550 0.532106410 0.638774630 0.371280410 0.320542620 0.125966680 0.642962680 0.213233980 0.259348370 0.466440110 0.670408100 0.254574690 0.326210360 0.683631950 0.357517110 0.549912330 0.117831290 0.490937900 0.747939670 0.337055000 0.544086080 0.850804060 0.390382950 0.672852870 0.339777980 0.622754180 0.704612560 0.273146080 0.563723980 0.688923130 0.509132920 0.350597030 0.694230040 0.616294340 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) 0.46725596 0.24382008 0.47356879 0.55306775 0.47574146 0.36431455 0.33072207 0.37968580 0.66103379 0.26782224 0.64409550 0.62213880 0.32809274 0.24981974 0.56085198 0.59852989 0.33257389 0.42996058 0.26232800 0.51495742 0.72528855 0.53210641 0.63877463 0.37128041 0.32054262 0.12596668 0.64296268 0.21323398 0.25934837 0.46644011 0.67040810 0.25457469 0.32621036 0.68363195 0.35751711 0.54991233 0.11783129 0.49093790 0.74793967 0.33705500 0.54408608 0.85080406 0.39038295 0.67285287 0.33977798 0.62275418 0.70461256 0.27314608 0.56372398 0.68892313 0.50913292 0.35059703 0.69423004 0.61629434 position of ions in cartesian coordinates (Angst): 4.67255960 2.43820080 4.73568790 5.53067750 4.75741460 3.64314550 3.30722070 3.79685800 6.61033790 2.67822240 6.44095500 6.22138800 3.28092740 2.49819740 5.60851980 5.98529890 3.32573890 4.29960580 2.62328000 5.14957420 7.25288550 5.32106410 6.38774630 3.71280410 3.20542620 1.25966680 6.42962680 2.13233980 2.59348370 4.66440110 6.70408100 2.54574690 3.26210360 6.83631950 3.57517110 5.49912330 1.17831290 4.90937900 7.47939670 3.37055000 5.44086080 8.50804060 3.90382950 6.72852870 3.39777980 6.22754180 7.04612560 2.73146080 5.63723980 6.88923130 5.09132920 3.50597030 6.94230040 6.16294340 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4067 (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) : 0.3663159E+03 (-0.1429770E+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 = 865.22775072 -Hartree energ DENC = -2659.80351503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86602760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00503838 eigenvalues EBANDS = -271.69418914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.31585376 eV energy without entropy = 366.32089214 energy(sigma->0) = 366.31753322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3629483E+03 (-0.3496641E+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 = 865.22775072 -Hartree energ DENC = -2659.80351503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86602760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00291374 eigenvalues EBANDS = -634.65040065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36759438 eV energy without entropy = 3.36468063 energy(sigma->0) = 3.36662313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9905364E+02 (-0.9870828E+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 = 865.22775072 -Hartree energ DENC = -2659.80351503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86602760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02038409 eigenvalues EBANDS = -733.72151167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68604629 eV energy without entropy = -95.70643038 energy(sigma->0) = -95.69284099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4511680E+01 (-0.4502012E+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 = 865.22775072 -Hartree energ DENC = -2659.80351503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86602760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02671387 eigenvalues EBANDS = -738.23952111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19772595 eV energy without entropy = -100.22443982 energy(sigma->0) = -100.20663058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9023138E-01 (-0.9017897E-01) number of electron 50.0000011 magnetization augmentation part 2.6712680 magnetization Broyden mixing: rms(total) = 0.22205E+01 rms(broyden)= 0.22195E+01 rms(prec ) = 0.27304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2659.80351503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86602760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02625444 eigenvalues EBANDS = -738.32929305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28795733 eV energy without entropy = -100.31421177 energy(sigma->0) = -100.29670881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8606954E+01 (-0.3108866E+01) number of electron 50.0000009 magnetization augmentation part 2.1073211 magnetization Broyden mixing: rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01 rms(prec ) = 0.12995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2762.63655321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62632165 PAW double counting = 3103.36483382 -3041.77581872 entropy T*S EENTRO = 0.01809269 eigenvalues EBANDS = -632.14078172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68100357 eV energy without entropy = -91.69909626 energy(sigma->0) = -91.68703447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8085103E+00 (-0.1819102E+00) number of electron 50.0000009 magnetization augmentation part 2.0214549 magnetization Broyden mixing: rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00 rms(prec ) = 0.58956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.1377 1.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2788.61001504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70494721 PAW double counting = 4721.58133205 -4660.09973551 entropy T*S EENTRO = 0.01666793 eigenvalues EBANDS = -607.32859186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87249329 eV energy without entropy = -90.88916122 energy(sigma->0) = -90.87804927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790319E+00 (-0.5574311E-01) number of electron 50.0000009 magnetization augmentation part 2.0444882 magnetization Broyden mixing: rms(total) = 0.16733E+00 rms(broyden)= 0.16731E+00 rms(prec ) = 0.22733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2066 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2803.60682992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94805146 PAW double counting = 5438.23877922 -5376.75957603 entropy T*S EENTRO = 0.01607006 eigenvalues EBANDS = -593.19285810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49346138 eV energy without entropy = -90.50953145 energy(sigma->0) = -90.49881807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8398761E-01 (-0.1350325E-01) number of electron 50.0000009 magnetization augmentation part 2.0476639 magnetization Broyden mixing: rms(total) = 0.42668E-01 rms(broyden)= 0.42645E-01 rms(prec ) = 0.84426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 2.3727 1.1074 1.1074 1.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2819.57774262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97789493 PAW double counting = 5746.26325587 -5684.83994493 entropy T*S EENTRO = 0.01573966 eigenvalues EBANDS = -578.11157862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40947378 eV energy without entropy = -90.42521344 energy(sigma->0) = -90.41472033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5178492E-02 (-0.4547134E-02) number of electron 50.0000009 magnetization augmentation part 2.0367267 magnetization Broyden mixing: rms(total) = 0.31525E-01 rms(broyden)= 0.31511E-01 rms(prec ) = 0.53518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.2907 2.2907 0.9136 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2828.24746210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34264375 PAW double counting = 5781.51959624 -5720.11041409 entropy T*S EENTRO = 0.01548122 eigenvalues EBANDS = -569.78704222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40429529 eV energy without entropy = -90.41977650 energy(sigma->0) = -90.40945569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3903315E-02 (-0.6693476E-03) number of electron 50.0000009 magnetization augmentation part 2.0390401 magnetization Broyden mixing: rms(total) = 0.13752E-01 rms(broyden)= 0.13750E-01 rms(prec ) = 0.31955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5519 2.6834 1.9346 1.0259 1.1927 1.2374 1.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2829.26506240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29452005 PAW double counting = 5729.42840038 -5667.98643720 entropy T*S EENTRO = 0.01533874 eigenvalues EBANDS = -568.75786009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40819860 eV energy without entropy = -90.42353734 energy(sigma->0) = -90.41331151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3555526E-02 (-0.6813894E-03) number of electron 50.0000008 magnetization augmentation part 2.0433914 magnetization Broyden mixing: rms(total) = 0.12738E-01 rms(broyden)= 0.12727E-01 rms(prec ) = 0.22737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 2.6783 2.5471 0.9492 1.1251 1.1251 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2831.66014732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36486335 PAW double counting = 5727.49570713 -5666.04076236 entropy T*S EENTRO = 0.01518059 eigenvalues EBANDS = -566.44949744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41175413 eV energy without entropy = -90.42693472 energy(sigma->0) = -90.41681432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2637787E-02 (-0.1423227E-03) number of electron 50.0000008 magnetization augmentation part 2.0422351 magnetization Broyden mixing: rms(total) = 0.75060E-02 rms(broyden)= 0.75049E-02 rms(prec ) = 0.14482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6576 3.3549 2.5143 2.0883 0.9329 1.0912 1.0912 1.0942 1.0942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2832.52430746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35211214 PAW double counting = 5709.15096937 -5647.69369891 entropy T*S EENTRO = 0.01518881 eigenvalues EBANDS = -565.57755778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41439192 eV energy without entropy = -90.42958072 energy(sigma->0) = -90.41945485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2987948E-02 (-0.1399181E-03) number of electron 50.0000009 magnetization augmentation part 2.0407664 magnetization Broyden mixing: rms(total) = 0.58678E-02 rms(broyden)= 0.58644E-02 rms(prec ) = 0.92193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7199 4.4156 2.4935 2.3441 1.1404 1.1404 1.0688 0.8992 0.9888 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2833.96213228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38741758 PAW double counting = 5719.45417945 -5657.99782145 entropy T*S EENTRO = 0.01513520 eigenvalues EBANDS = -564.17706027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41737986 eV energy without entropy = -90.43251506 energy(sigma->0) = -90.42242493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1984123E-02 (-0.3622152E-04) number of electron 50.0000009 magnetization augmentation part 2.0397523 magnetization Broyden mixing: rms(total) = 0.45463E-02 rms(broyden)= 0.45451E-02 rms(prec ) = 0.66725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7693 5.1195 2.6586 2.3562 1.0766 1.0766 1.4045 1.0710 1.0710 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.45940245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40023394 PAW double counting = 5723.60548369 -5662.15192392 entropy T*S EENTRO = 0.01508819 eigenvalues EBANDS = -563.69174536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41936399 eV energy without entropy = -90.43445218 energy(sigma->0) = -90.42439338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1375391E-02 (-0.7986786E-04) number of electron 50.0000008 magnetization augmentation part 2.0416771 magnetization Broyden mixing: rms(total) = 0.36525E-02 rms(broyden)= 0.36482E-02 rms(prec ) = 0.50506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8809 5.9411 3.0586 2.6284 1.7911 1.0209 1.0209 1.1451 1.1451 1.1168 0.9602 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.40105774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38657671 PAW double counting = 5718.16061077 -5656.70268705 entropy T*S EENTRO = 0.01506892 eigenvalues EBANDS = -563.74215291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42073938 eV energy without entropy = -90.43580830 energy(sigma->0) = -90.42576235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.7954691E-03 (-0.1754756E-04) number of electron 50.0000008 magnetization augmentation part 2.0416088 magnetization Broyden mixing: rms(total) = 0.22081E-02 rms(broyden)= 0.22076E-02 rms(prec ) = 0.27884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8416 6.4181 3.0616 2.4908 2.0549 1.0024 1.0024 1.1344 1.1344 0.9855 0.9855 0.9753 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.47001341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38624047 PAW double counting = 5720.24521803 -5658.78765794 entropy T*S EENTRO = 0.01508619 eigenvalues EBANDS = -563.67331011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42153485 eV energy without entropy = -90.43662104 energy(sigma->0) = -90.42656358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1492363E-03 (-0.4337490E-05) number of electron 50.0000008 magnetization augmentation part 2.0415656 magnetization Broyden mixing: rms(total) = 0.14044E-02 rms(broyden)= 0.14040E-02 rms(prec ) = 0.18427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 6.6614 3.3249 2.5081 2.5081 1.6546 1.0260 1.0260 1.1611 1.1611 1.0680 1.0680 0.8792 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.42299099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38327347 PAW double counting = 5719.65540189 -5658.19744193 entropy T*S EENTRO = 0.01508182 eigenvalues EBANDS = -563.71791026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42168408 eV energy without entropy = -90.43676591 energy(sigma->0) = -90.42671136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2465130E-03 (-0.6432548E-05) number of electron 50.0000008 magnetization augmentation part 2.0410500 magnetization Broyden mixing: rms(total) = 0.60590E-03 rms(broyden)= 0.60478E-03 rms(prec ) = 0.80216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9215 7.2627 4.0158 2.6443 2.3135 1.6554 0.9995 0.9995 1.1066 1.1066 1.0761 1.0761 0.9506 0.8670 0.8276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.44383199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38490983 PAW double counting = 5722.04054559 -5660.58316929 entropy T*S EENTRO = 0.01507609 eigenvalues EBANDS = -563.69836275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42193060 eV energy without entropy = -90.43700669 energy(sigma->0) = -90.42695596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1992317E-04 (-0.5457514E-06) number of electron 50.0000008 magnetization augmentation part 2.0410286 magnetization Broyden mixing: rms(total) = 0.61663E-03 rms(broyden)= 0.61651E-03 rms(prec ) = 0.76823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.3895 4.0460 2.6509 2.2060 1.9225 1.0646 1.0646 1.1057 1.1057 1.1573 1.1573 0.9538 0.9538 0.9513 0.8426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.44085196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38474988 PAW double counting = 5721.96629370 -5660.50897233 entropy T*S EENTRO = 0.01507846 eigenvalues EBANDS = -563.70115018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42195052 eV energy without entropy = -90.43702898 energy(sigma->0) = -90.42697667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.3558861E-04 (-0.6784657E-06) number of electron 50.0000008 magnetization augmentation part 2.0410659 magnetization Broyden mixing: rms(total) = 0.49283E-03 rms(broyden)= 0.49267E-03 rms(prec ) = 0.62206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9605 7.6806 4.6111 2.7867 2.6554 2.0936 1.0297 1.0297 1.1411 1.1411 1.3519 1.1454 1.1454 0.9165 0.9165 0.8910 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.44119236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38508345 PAW double counting = 5721.32883359 -5659.87167053 entropy T*S EENTRO = 0.01508153 eigenvalues EBANDS = -563.70102370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42198611 eV energy without entropy = -90.43706764 energy(sigma->0) = -90.42701328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2021386E-04 (-0.3508808E-06) number of electron 50.0000008 magnetization augmentation part 2.0410856 magnetization Broyden mixing: rms(total) = 0.34028E-03 rms(broyden)= 0.34024E-03 rms(prec ) = 0.43057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.7673 4.6230 2.7553 2.7553 2.1322 1.6908 1.0152 1.0152 1.0862 1.0862 1.0978 1.0978 0.9300 0.9300 0.8838 0.8680 0.7406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.42958014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38452690 PAW double counting = 5720.73737103 -5659.28016293 entropy T*S EENTRO = 0.01508037 eigenvalues EBANDS = -563.71214347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42200632 eV energy without entropy = -90.43708669 energy(sigma->0) = -90.42703311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2617734E-05 (-0.3686510E-06) number of electron 50.0000008 magnetization augmentation part 2.0410856 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.22775072 -Hartree energ DENC = -2834.42233617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38406070 PAW double counting = 5720.53471976 -5659.07738021 entropy T*S EENTRO = 0.01507777 eigenvalues EBANDS = -563.71905270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42200894 eV energy without entropy = -90.43708671 energy(sigma->0) = -90.42703486 -------------------------------------------------------------------------------------------------------- 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 -79.6494 2 -79.7280 3 -79.6838 4 -79.6405 5 -93.1116 6 -93.1029 7 -92.9933 8 -92.8566 9 -39.6436 10 -39.6302 11 -39.6368 12 -39.6294 13 -39.6414 14 -39.6350 15 -39.7341 16 -39.7876 17 -39.8909 18 -43.9557 E-fermi : -5.7859 XC(G=0): -2.6531 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2200 2.00000 2 -24.0199 2.00000 3 -23.6848 2.00000 4 -23.3393 2.00000 5 -14.0793 2.00000 6 -13.4471 2.00000 7 -12.6034 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0.189E+02 0.133E+02 0.279E+02 -.203E-02 0.136E-02 0.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67256 2.43820 4.73569 -0.008120 0.036784 0.029780 5.53068 4.75741 3.64315 0.007326 0.025529 -0.018527 3.30722 3.79686 6.61034 -0.004621 0.038901 0.033229 2.67822 6.44095 6.22139 -0.045661 -0.061752 0.061939 3.28093 2.49820 5.60852 0.007677 -0.036968 -0.026452 5.98530 3.32574 4.29961 -0.012502 -0.039104 -0.005279 2.62328 5.14957 7.25289 -0.004174 -0.018789 -0.022063 5.32106 6.38775 3.71280 -0.035859 -0.007733 -0.014633 3.20543 1.25967 6.42963 0.009173 0.008835 -0.005415 2.13234 2.59348 4.66440 -0.006752 0.016372 0.014284 6.70408 2.54575 3.26210 0.010716 0.001966 -0.011477 6.83632 3.57517 5.49912 -0.016105 0.027193 -0.009838 1.17831 4.90938 7.47940 -0.055423 -0.014890 0.018975 3.37055 5.44086 8.50804 0.001574 -0.003067 -0.006527 3.90383 6.72853 3.39778 0.037578 -0.028904 -0.018070 6.22754 7.04613 2.73146 0.031172 0.005597 0.012301 5.63724 6.88923 5.09133 -0.000271 0.006074 -0.004805 3.50597 6.94230 6.16294 0.084270 0.043958 -0.027423 ----------------------------------------------------------------------------------- total drift: 0.009616 0.012933 -0.002379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4220089384 eV energy without entropy= -90.4370867052 energy(sigma->0) = -90.42703486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.232 2.979 0.005 4.215 3 1.235 2.977 0.004 4.216 4 1.246 2.944 0.011 4.201 5 0.671 0.957 0.307 1.935 6 0.671 0.957 0.308 1.936 7 0.674 0.962 0.300 1.936 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 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 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.156 User time (sec): 159.252 System time (sec): 0.904 Elapsed time (sec): 160.325 Maximum memory used (kb): 888812. Average memory used (kb): N/A Minor page faults: 173089 Major page faults: 0 Voluntary context switches: 4693