vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:05:13 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 0.470 0.218 0.483- 5 1.65 6 1.65 2 0.550 0.464 0.402- 6 1.63 8 1.64 3 0.333 0.355 0.674- 7 1.65 5 1.65 4 0.367 0.589 0.550- 7 1.64 8 1.65 5 0.332 0.225 0.572- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.599 0.314 0.443- 11 1.48 12 1.50 2 1.63 1 1.65 7 0.298 0.516 0.680- 14 1.49 13 1.50 4 1.64 3 1.65 8 0.501 0.611 0.456- 16 1.48 17 1.48 2 1.64 4 1.65 9 0.328 0.105 0.660- 5 1.49 10 0.215 0.234 0.479- 5 1.50 11 0.663 0.252 0.324- 6 1.48 12 0.693 0.329 0.558- 6 1.50 13 0.150 0.537 0.676- 7 1.50 14 0.354 0.571 0.807- 7 1.49 15 0.347 0.812 0.418- 18 0.76 16 0.485 0.684 0.328- 8 1.48 17 0.601 0.680 0.541- 8 1.48 18 0.326 0.777 0.482- 15 0.76 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) 0.470376910 0.217814260 0.482714780 0.549536840 0.463650340 0.401961760 0.333020390 0.355383230 0.674016460 0.366732490 0.589241240 0.550280730 0.332134780 0.224986390 0.572321460 0.599107380 0.313558230 0.442635700 0.297783940 0.516085400 0.680059560 0.500798550 0.610794910 0.455782790 0.327960010 0.104954210 0.659814490 0.214795150 0.234015660 0.479042870 0.663148000 0.252297570 0.323585590 0.693440010 0.328997430 0.557685330 0.149637410 0.536714580 0.675595670 0.353567860 0.571280060 0.807230010 0.346532240 0.812285530 0.417829760 0.484788130 0.684098460 0.327883320 0.601029760 0.679680900 0.540938010 0.325696310 0.776679540 0.481679690 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) 0.47037691 0.21781426 0.48271478 0.54953684 0.46365034 0.40196176 0.33302039 0.35538323 0.67401646 0.36673249 0.58924124 0.55028073 0.33213478 0.22498639 0.57232146 0.59910738 0.31355823 0.44263570 0.29778394 0.51608540 0.68005956 0.50079855 0.61079491 0.45578279 0.32796001 0.10495421 0.65981449 0.21479515 0.23401566 0.47904287 0.66314800 0.25229757 0.32358559 0.69344001 0.32899743 0.55768533 0.14963741 0.53671458 0.67559567 0.35356786 0.57128006 0.80723001 0.34653224 0.81228553 0.41782976 0.48478813 0.68409846 0.32788332 0.60102976 0.67968090 0.54093801 0.32569631 0.77667954 0.48167969 position of ions in cartesian coordinates (Angst): 4.70376910 2.17814260 4.82714780 5.49536840 4.63650340 4.01961760 3.33020390 3.55383230 6.74016460 3.66732490 5.89241240 5.50280730 3.32134780 2.24986390 5.72321460 5.99107380 3.13558230 4.42635700 2.97783940 5.16085400 6.80059560 5.00798550 6.10794910 4.55782790 3.27960010 1.04954210 6.59814490 2.14795150 2.34015660 4.79042870 6.63148000 2.52297570 3.23585590 6.93440010 3.28997430 5.57685330 1.49637410 5.36714580 6.75595670 3.53567860 5.71280060 8.07230010 3.46532240 8.12285530 4.17829760 4.84788130 6.84098460 3.27883320 6.01029760 6.79680900 5.40938010 3.25696310 7.76679540 4.81679690 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4071 (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) : 0.3770677E+03 (-0.1427474E+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 = 1121.16779660 -Hartree energ DENC = -2912.27117406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37302598 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00576989 eigenvalues EBANDS = -264.93253990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.06769650 eV energy without entropy = 377.06192661 energy(sigma->0) = 377.06577321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727348E+03 (-0.3594906E+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 = 1121.16779660 -Hartree energ DENC = -2912.27117406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37302598 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00625518 eigenvalues EBANDS = -637.66785723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.33286447 eV energy without entropy = 4.32660929 energy(sigma->0) = 4.33077941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005579E+03 (-0.1002222E+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 = 1121.16779660 -Hartree energ DENC = -2912.27117406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37302598 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01615020 eigenvalues EBANDS = -738.23567506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.22505835 eV energy without entropy = -96.24120855 energy(sigma->0) = -96.23044175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4493370E+01 (-0.4482943E+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 = 1121.16779660 -Hartree energ DENC = -2912.27117406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37302598 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02276445 eigenvalues EBANDS = -742.73565907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.71842810 eV energy without entropy = -100.74119255 energy(sigma->0) = -100.72601625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8903234E-01 (-0.8899103E-01) number of electron 50.0000033 magnetization augmentation part 2.6941401 magnetization Broyden mixing: rms(total) = 0.22592E+01 rms(broyden)= 0.22583E+01 rms(prec ) = 0.27603E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -2912.27117406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37302598 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02228424 eigenvalues EBANDS = -742.82421120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.80746044 eV energy without entropy = -100.82974469 energy(sigma->0) = -100.81488852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8554479E+01 (-0.3061823E+01) number of electron 50.0000027 magnetization augmentation part 2.1263976 magnetization Broyden mixing: rms(total) = 0.11822E+01 rms(broyden)= 0.11819E+01 rms(prec ) = 0.13144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3013.79234364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11248711 PAW double counting = 3145.12795192 -3083.50339938 entropy T*S EENTRO = 0.02125003 eigenvalues EBANDS = -638.02187573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.25298189 eV energy without entropy = -92.27423192 energy(sigma->0) = -92.26006524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8544381E+00 (-0.1647591E+00) number of electron 50.0000026 magnetization augmentation part 2.0402807 magnetization Broyden mixing: rms(total) = 0.48075E+00 rms(broyden)= 0.48068E+00 rms(prec ) = 0.58550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1110 1.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3040.23954239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24477647 PAW double counting = 4839.60644646 -4778.10007738 entropy T*S EENTRO = 0.01816063 eigenvalues EBANDS = -612.73125537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39854379 eV energy without entropy = -91.41670442 energy(sigma->0) = -91.40459733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3801169E+00 (-0.5561240E-01) number of electron 50.0000027 magnetization augmentation part 2.0596005 magnetization Broyden mixing: rms(total) = 0.16227E+00 rms(broyden)= 0.16226E+00 rms(prec ) = 0.22265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.1847 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3056.11845686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53339457 PAW double counting = 5602.21697121 -5540.71861188 entropy T*S EENTRO = 0.01579382 eigenvalues EBANDS = -597.75046551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01842685 eV energy without entropy = -91.03422067 energy(sigma->0) = -91.02369146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8443962E-01 (-0.1313143E-01) number of electron 50.0000027 magnetization augmentation part 2.0617456 magnetization Broyden mixing: rms(total) = 0.42569E-01 rms(broyden)= 0.42547E-01 rms(prec ) = 0.86884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 2.4547 1.0958 1.0958 1.6851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3072.07693175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52446537 PAW double counting = 5896.04699841 -5834.60229207 entropy T*S EENTRO = 0.01549863 eigenvalues EBANDS = -582.64467361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93398723 eV energy without entropy = -90.94948586 energy(sigma->0) = -90.93915344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9844295E-02 (-0.4788965E-02) number of electron 50.0000026 magnetization augmentation part 2.0510344 magnetization Broyden mixing: rms(total) = 0.31090E-01 rms(broyden)= 0.31078E-01 rms(prec ) = 0.54068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6250 2.4517 2.4517 0.9350 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3082.40013679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93024563 PAW double counting = 5912.70521270 -5851.27624335 entropy T*S EENTRO = 0.01576380 eigenvalues EBANDS = -572.70193273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92414293 eV energy without entropy = -90.93990674 energy(sigma->0) = -90.92939754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4140362E-02 (-0.1110008E-02) number of electron 50.0000027 magnetization augmentation part 2.0571891 magnetization Broyden mixing: rms(total) = 0.12953E-01 rms(broyden)= 0.12947E-01 rms(prec ) = 0.29838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 2.7570 2.0925 1.6384 0.9486 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3083.50211004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83726838 PAW double counting = 5831.41834700 -5769.94500482 entropy T*S EENTRO = 0.01564276 eigenvalues EBANDS = -571.55537438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92828330 eV energy without entropy = -90.94392606 energy(sigma->0) = -90.93349755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3264325E-02 (-0.3816591E-03) number of electron 50.0000027 magnetization augmentation part 2.0594244 magnetization Broyden mixing: rms(total) = 0.13427E-01 rms(broyden)= 0.13425E-01 rms(prec ) = 0.21953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 3.1908 2.6383 1.7178 1.0171 1.0171 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3086.31309938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92059967 PAW double counting = 5843.09899470 -5781.61787917 entropy T*S EENTRO = 0.01555140 eigenvalues EBANDS = -568.83866264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93154762 eV energy without entropy = -90.94709902 energy(sigma->0) = -90.93673142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3346948E-02 (-0.1379686E-03) number of electron 50.0000027 magnetization augmentation part 2.0571050 magnetization Broyden mixing: rms(total) = 0.60450E-02 rms(broyden)= 0.60429E-02 rms(prec ) = 0.11122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7627 4.0317 2.4515 2.2593 0.9420 1.0871 1.0871 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3087.72366015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92887537 PAW double counting = 5839.44698634 -5777.96651229 entropy T*S EENTRO = 0.01562039 eigenvalues EBANDS = -567.43915203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93489457 eV energy without entropy = -90.95051496 energy(sigma->0) = -90.94010137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2819794E-02 (-0.9731100E-04) number of electron 50.0000026 magnetization augmentation part 2.0552075 magnetization Broyden mixing: rms(total) = 0.50368E-02 rms(broyden)= 0.50343E-02 rms(prec ) = 0.77679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9006 5.3423 2.6752 2.3472 1.5447 0.9161 1.1019 1.1019 1.0382 1.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.81552831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96188888 PAW double counting = 5854.18897263 -5792.71177548 entropy T*S EENTRO = 0.01564545 eigenvalues EBANDS = -566.37986533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93771436 eV energy without entropy = -90.95335981 energy(sigma->0) = -90.94292951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2777816E-02 (-0.3083461E-04) number of electron 50.0000027 magnetization augmentation part 2.0552686 magnetization Broyden mixing: rms(total) = 0.37157E-02 rms(broyden)= 0.37152E-02 rms(prec ) = 0.51277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9624 6.2753 2.8374 2.3808 1.9293 1.0965 1.0965 0.9344 0.9344 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3089.05702205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95849652 PAW double counting = 5853.19455157 -5791.71887157 entropy T*S EENTRO = 0.01565130 eigenvalues EBANDS = -566.13624574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94049218 eV energy without entropy = -90.95614348 energy(sigma->0) = -90.94570928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1172124E-02 (-0.3512928E-04) number of electron 50.0000027 magnetization augmentation part 2.0568158 magnetization Broyden mixing: rms(total) = 0.23387E-02 rms(broyden)= 0.23366E-02 rms(prec ) = 0.32290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 6.8049 3.2570 2.5727 2.0004 1.0579 1.0579 1.2588 1.1632 1.1632 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.89479297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94296857 PAW double counting = 5846.19360976 -5784.71482542 entropy T*S EENTRO = 0.01563787 eigenvalues EBANDS = -566.28720991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94166430 eV energy without entropy = -90.95730217 energy(sigma->0) = -90.94687693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.6482807E-03 (-0.1060424E-04) number of electron 50.0000027 magnetization augmentation part 2.0566620 magnetization Broyden mixing: rms(total) = 0.15438E-02 rms(broyden)= 0.15432E-02 rms(prec ) = 0.19444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9846 6.9627 3.4597 2.5807 2.1775 1.7086 1.0836 1.0836 1.1133 1.1133 0.9296 0.9296 0.6736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.90633333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94353722 PAW double counting = 5847.52110770 -5786.04274971 entropy T*S EENTRO = 0.01564856 eigenvalues EBANDS = -566.27647082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94231258 eV energy without entropy = -90.95796114 energy(sigma->0) = -90.94752877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1752551E-03 (-0.3875642E-05) number of electron 50.0000027 magnetization augmentation part 2.0563769 magnetization Broyden mixing: rms(total) = 0.12069E-02 rms(broyden)= 0.12067E-02 rms(prec ) = 0.15064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 7.2732 3.8334 2.6232 2.3459 1.8357 0.9807 0.9807 1.1164 1.1164 1.0353 1.0353 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.89718659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94363336 PAW double counting = 5848.04166534 -5786.56349458 entropy T*S EENTRO = 0.01565130 eigenvalues EBANDS = -566.28570447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94248784 eV energy without entropy = -90.95813914 energy(sigma->0) = -90.94770494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.7879669E-04 (-0.1359468E-05) number of electron 50.0000027 magnetization augmentation part 2.0562390 magnetization Broyden mixing: rms(total) = 0.49906E-03 rms(broyden)= 0.49873E-03 rms(prec ) = 0.65125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9537 7.4127 3.9795 2.6037 2.4011 1.7717 1.0561 1.0561 1.1152 1.1152 1.0758 1.0758 0.9037 0.9037 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.89138200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94359514 PAW double counting = 5848.35223605 -5786.87427115 entropy T*S EENTRO = 0.01564963 eigenvalues EBANDS = -566.29134211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94256664 eV energy without entropy = -90.95821627 energy(sigma->0) = -90.94778318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2969466E-04 (-0.1088944E-05) number of electron 50.0000027 magnetization augmentation part 2.0563367 magnetization Broyden mixing: rms(total) = 0.29987E-03 rms(broyden)= 0.29942E-03 rms(prec ) = 0.40010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9845 7.7216 4.4575 2.5732 2.5732 1.6516 1.6516 1.0322 1.0322 1.1346 1.1346 1.0767 1.0767 0.9279 0.9279 0.7955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.87619150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94263797 PAW double counting = 5848.15485412 -5786.67667772 entropy T*S EENTRO = 0.01564706 eigenvalues EBANDS = -566.30581406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94259633 eV energy without entropy = -90.95824339 energy(sigma->0) = -90.94781202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3052341E-04 (-0.3793673E-06) number of electron 50.0000027 magnetization augmentation part 2.0563144 magnetization Broyden mixing: rms(total) = 0.22887E-03 rms(broyden)= 0.22882E-03 rms(prec ) = 0.29859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9870 7.9023 4.7377 2.8538 2.5295 1.9092 1.9092 1.0287 1.0287 1.0879 1.0879 1.1165 1.1165 0.9432 0.9432 0.7987 0.7987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.87904556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94287128 PAW double counting = 5848.51226856 -5787.03422875 entropy T*S EENTRO = 0.01564897 eigenvalues EBANDS = -566.30308916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94262685 eV energy without entropy = -90.95827583 energy(sigma->0) = -90.94784318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1137780E-04 (-0.1564837E-06) number of electron 50.0000027 magnetization augmentation part 2.0562881 magnetization Broyden mixing: rms(total) = 0.16630E-03 rms(broyden)= 0.16628E-03 rms(prec ) = 0.20843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0020 7.9688 4.9328 2.9077 2.5608 2.1082 1.8375 1.0784 1.0784 1.2665 1.2665 1.2043 1.2043 1.0043 1.0043 0.8954 0.8954 0.8204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.88530176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94333482 PAW double counting = 5848.85309676 -5787.37514384 entropy T*S EENTRO = 0.01564844 eigenvalues EBANDS = -566.29722045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94263823 eV energy without entropy = -90.95828667 energy(sigma->0) = -90.94785438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.4242735E-05 (-0.1530618E-06) number of electron 50.0000027 magnetization augmentation part 2.0562881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.16779660 -Hartree energ DENC = -3088.88672962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94347231 PAW double counting = 5848.91467027 -5787.43673840 entropy T*S EENTRO = 0.01564724 eigenvalues EBANDS = -566.29591207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94264247 eV energy without entropy = -90.95828971 energy(sigma->0) = -90.94785822 -------------------------------------------------------------------------------------------------------- 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 -79.6533 2 -79.6614 3 -79.7033 4 -79.7874 5 -93.1574 6 -93.0911 7 -93.2194 8 -93.1854 9 -39.6496 10 -39.6664 11 -39.6738 12 -39.6244 13 -39.7201 14 -39.7048 15 -40.2841 16 -39.6607 17 -39.7181 18 -40.4444 E-fermi : -5.7399 XC(G=0): -2.5772 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3427 2.00000 2 -23.8015 2.00000 3 -23.7736 2.00000 4 -23.2242 2.00000 5 -14.2748 2.00000 6 -13.0421 2.00000 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-.388E+00 0.126E+02 0.156E+02 -.108E-02 -.572E-03 -.165E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70377 2.17814 4.82715 0.094842 0.198195 0.081261 5.49537 4.63650 4.01962 0.089832 0.059505 0.003254 3.33020 3.55383 6.74016 -0.075512 -0.078406 -0.038115 3.66732 5.89241 5.50281 0.034855 -0.040005 -0.146523 3.32135 2.24986 5.72321 -0.014182 -0.007362 0.096855 5.99107 3.13558 4.42636 0.012550 -0.273976 0.085747 2.97784 5.16085 6.80060 -0.005913 -0.095185 0.084156 5.00799 6.10795 4.55783 0.116297 -0.224750 -0.122741 3.27960 1.04954 6.59814 -0.045080 -0.032127 -0.084241 2.14795 2.34016 4.79043 0.157634 -0.022554 0.127439 6.63148 2.52298 3.23586 0.019769 -0.031346 0.036840 6.93440 3.28997 5.57685 -0.052480 -0.177945 -0.010680 1.49637 5.36715 6.75596 0.157517 -0.000797 -0.105972 3.53568 5.71280 8.07230 0.018189 -0.068883 -0.129591 3.46532 8.12286 4.17830 -0.249034 0.257576 0.247118 4.84788 6.84098 3.27883 -0.234993 0.002147 0.113428 6.01030 6.79681 5.40938 0.144595 -0.048599 0.055768 3.25696 7.76680 4.81680 -0.168884 0.584512 -0.294002 ----------------------------------------------------------------------------------- total drift: 0.005079 0.008426 -0.017328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9426424742 eV energy without entropy= -90.9582897111 energy(sigma->0) = -90.94785822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.963 0.005 4.207 2 1.237 2.979 0.005 4.222 3 1.238 2.967 0.005 4.209 4 1.235 2.978 0.005 4.218 5 0.672 0.948 0.298 1.919 6 0.673 0.959 0.306 1.938 7 0.671 0.952 0.304 1.928 8 0.674 0.952 0.303 1.929 9 0.152 0.001 0.000 0.153 10 0.150 0.001 0.000 0.151 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.71 1.23 26.10 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.081 User time (sec): 161.225 System time (sec): 0.856 Elapsed time (sec): 162.325 Maximum memory used (kb): 890132. Average memory used (kb): N/A Minor page faults: 156909 Major page faults: 0 Voluntary context switches: 3346