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 09:37:16 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 0.473 0.211 0.495- 5 1.64 6 1.64 2 0.571 0.449 0.411- 6 1.64 8 1.64 3 0.323 0.352 0.672- 7 1.64 5 1.65 4 0.374 0.582 0.540- 7 1.64 8 1.64 5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.293 0.447- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.334 0.100 0.676- 5 1.48 10 0.219 0.209 0.487- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.290 0.557- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.568 0.795- 7 1.49 15 0.313 0.920 0.438- 18 0.76 16 0.479 0.670 0.328- 8 1.48 17 0.615 0.669 0.533- 8 1.49 18 0.275 0.859 0.463- 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) 0.472652150 0.210991900 0.494904660 0.571497080 0.449396570 0.411061630 0.322518710 0.351619930 0.672003860 0.373733380 0.582485730 0.539757530 0.333336060 0.214337040 0.582004340 0.606766410 0.293252790 0.447338720 0.300445690 0.514593040 0.670328730 0.512436280 0.596905970 0.452515600 0.334070310 0.099719170 0.676155800 0.218984820 0.208597370 0.486707910 0.658185090 0.229114470 0.323900250 0.707278880 0.290187860 0.557293980 0.155428960 0.545804990 0.660410820 0.360734200 0.568050690 0.795259270 0.313098550 0.919566020 0.437714960 0.478710760 0.669726730 0.327905710 0.614929780 0.669057310 0.533091560 0.275279100 0.859110300 0.462702320 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) 0.47265215 0.21099190 0.49490466 0.57149708 0.44939657 0.41106163 0.32251871 0.35161993 0.67200386 0.37373338 0.58248573 0.53975753 0.33333606 0.21433704 0.58200434 0.60676641 0.29325279 0.44733872 0.30044569 0.51459304 0.67032873 0.51243628 0.59690597 0.45251560 0.33407031 0.09971917 0.67615580 0.21898482 0.20859737 0.48670791 0.65818509 0.22911447 0.32390025 0.70727888 0.29018786 0.55729398 0.15542896 0.54580499 0.66041082 0.36073420 0.56805069 0.79525927 0.31309855 0.91956602 0.43771496 0.47871076 0.66972673 0.32790571 0.61492978 0.66905731 0.53309156 0.27527910 0.85911030 0.46270232 position of ions in cartesian coordinates (Angst): 4.72652150 2.10991900 4.94904660 5.71497080 4.49396570 4.11061630 3.22518710 3.51619930 6.72003860 3.73733380 5.82485730 5.39757530 3.33336060 2.14337040 5.82004340 6.06766410 2.93252790 4.47338720 3.00445690 5.14593040 6.70328730 5.12436280 5.96905970 4.52515600 3.34070310 0.99719170 6.76155800 2.18984820 2.08597370 4.86707910 6.58185090 2.29114470 3.23900250 7.07278880 2.90187860 5.57293980 1.55428960 5.45804990 6.60410820 3.60734200 5.68050690 7.95259270 3.13098550 9.19566020 4.37714960 4.78710760 6.69726730 3.27905710 6.14929780 6.69057310 5.33091560 2.75279100 8.59110300 4.62702320 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4059 (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) : 0.3740114E+03 (-0.1428094E+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 = 1066.32043178 -Hartree energ DENC = -2857.73743989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04538555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02078767 eigenvalues EBANDS = -267.36253846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.01144463 eV energy without entropy = 373.99065696 energy(sigma->0) = 374.00451541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3707061E+03 (-0.3580710E+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 = 1066.32043178 -Hartree energ DENC = -2857.73743989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04538555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145953 eigenvalues EBANDS = -638.04935575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30529920 eV energy without entropy = 3.30383967 energy(sigma->0) = 3.30481269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000436E+03 (-0.9971852E+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 = 1066.32043178 -Hartree energ DENC = -2857.73743989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04538555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01406688 eigenvalues EBANDS = -738.10556477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73830247 eV energy without entropy = -96.75236935 energy(sigma->0) = -96.74299143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534843E+01 (-0.4524013E+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 = 1066.32043178 -Hartree energ DENC = -2857.73743989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04538555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01718559 eigenvalues EBANDS = -742.64352666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27314565 eV energy without entropy = -101.29033125 energy(sigma->0) = -101.27887418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8912965E-01 (-0.8909222E-01) number of electron 50.0000112 magnetization augmentation part 2.7026604 magnetization Broyden mixing: rms(total) = 0.22709E+01 rms(broyden)= 0.22700E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -2857.73743989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04538555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01686161 eigenvalues EBANDS = -742.73233233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36227530 eV energy without entropy = -101.37913691 energy(sigma->0) = -101.36789584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8680327E+01 (-0.3099350E+01) number of electron 50.0000094 magnetization augmentation part 2.1334665 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 1.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -2959.79015650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89281874 PAW double counting = 3157.65905634 -3096.05521633 entropy T*S EENTRO = 0.01742360 eigenvalues EBANDS = -637.36145736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68194854 eV energy without entropy = -92.69937214 energy(sigma->0) = -92.68775641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8701269E+00 (-0.1711095E+00) number of electron 50.0000092 magnetization augmentation part 2.0477864 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00 rms(prec ) = 0.58305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1140 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -2986.10939993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07668589 PAW double counting = 4874.43260877 -4812.95444724 entropy T*S EENTRO = 0.01522378 eigenvalues EBANDS = -612.22807586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81182162 eV energy without entropy = -91.82704540 energy(sigma->0) = -91.81689621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3757110E+00 (-0.5465065E-01) number of electron 50.0000093 magnetization augmentation part 2.0664539 magnetization Broyden mixing: rms(total) = 0.16203E+00 rms(broyden)= 0.16202E+00 rms(prec ) = 0.22076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1919 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3001.70636336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38513399 PAW double counting = 5647.37724470 -5585.91228449 entropy T*S EENTRO = 0.01390415 eigenvalues EBANDS = -597.54932855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43611060 eV energy without entropy = -91.45001475 energy(sigma->0) = -91.44074532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8067547E-01 (-0.1309121E-01) number of electron 50.0000093 magnetization augmentation part 2.0686856 magnetization Broyden mixing: rms(total) = 0.42116E-01 rms(broyden)= 0.42096E-01 rms(prec ) = 0.84724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 2.4373 1.0970 1.0970 1.6734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3017.38101571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38775341 PAW double counting = 5945.59886067 -5884.18729505 entropy T*S EENTRO = 0.01388066 eigenvalues EBANDS = -582.74320208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35543513 eV energy without entropy = -91.36931579 energy(sigma->0) = -91.36006202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8253107E-02 (-0.4440164E-02) number of electron 50.0000092 magnetization augmentation part 2.0580226 magnetization Broyden mixing: rms(total) = 0.30162E-01 rms(broyden)= 0.30150E-01 rms(prec ) = 0.52820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 2.4898 2.4898 0.9479 1.1594 1.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3027.20908084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77629373 PAW double counting = 5959.64041330 -5898.24392416 entropy T*S EENTRO = 0.01418312 eigenvalues EBANDS = -573.28065015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34718203 eV energy without entropy = -91.36136515 energy(sigma->0) = -91.35190973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4720064E-02 (-0.1297905E-02) number of electron 50.0000093 magnetization augmentation part 2.0654912 magnetization Broyden mixing: rms(total) = 0.14341E-01 rms(broyden)= 0.14332E-01 rms(prec ) = 0.29511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6727 2.8262 1.9860 1.9860 0.9399 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3028.38564956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68031971 PAW double counting = 5878.38983044 -5816.94602914 entropy T*S EENTRO = 0.01412298 eigenvalues EBANDS = -572.06007950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35190209 eV energy without entropy = -91.36602507 energy(sigma->0) = -91.35660975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3063558E-02 (-0.2826039E-03) number of electron 50.0000093 magnetization augmentation part 2.0658735 magnetization Broyden mixing: rms(total) = 0.11311E-01 rms(broyden)= 0.11310E-01 rms(prec ) = 0.19172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8000 3.6803 2.5162 2.1241 1.1570 1.1570 0.9450 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3031.39472033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78097461 PAW double counting = 5896.88254869 -5835.43584863 entropy T*S EENTRO = 0.01410728 eigenvalues EBANDS = -569.15761025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35496565 eV energy without entropy = -91.36907293 energy(sigma->0) = -91.35966808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3688779E-02 (-0.2151443E-03) number of electron 50.0000093 magnetization augmentation part 2.0624311 magnetization Broyden mixing: rms(total) = 0.46438E-02 rms(broyden)= 0.46385E-02 rms(prec ) = 0.87145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9015 4.6150 2.5687 2.1883 1.5874 1.1470 1.1470 0.9793 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.18381830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80826056 PAW double counting = 5901.60396869 -5840.16082602 entropy T*S EENTRO = 0.01415733 eigenvalues EBANDS = -567.39597967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35865443 eV energy without entropy = -91.37281176 energy(sigma->0) = -91.36337354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3264169E-02 (-0.5644118E-04) number of electron 50.0000093 magnetization augmentation part 2.0632107 magnetization Broyden mixing: rms(total) = 0.25231E-02 rms(broyden)= 0.25217E-02 rms(prec ) = 0.45951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9658 5.7251 2.7136 2.3238 1.7410 1.0979 1.0979 0.9263 1.0331 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.53454826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79996188 PAW double counting = 5901.93601933 -5840.49146436 entropy T*S EENTRO = 0.01416194 eigenvalues EBANDS = -567.04163211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36191860 eV energy without entropy = -91.37608054 energy(sigma->0) = -91.36663924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1410310E-02 (-0.1135780E-04) number of electron 50.0000093 magnetization augmentation part 2.0628907 magnetization Broyden mixing: rms(total) = 0.22545E-02 rms(broyden)= 0.22542E-02 rms(prec ) = 0.34837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 6.2465 2.7698 2.1447 2.1447 1.1678 1.1678 0.9454 0.9454 1.2657 1.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.70618407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80364450 PAW double counting = 5903.21110266 -5841.76827110 entropy T*S EENTRO = 0.01416117 eigenvalues EBANDS = -566.87336504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36332891 eV energy without entropy = -91.37749008 energy(sigma->0) = -91.36804930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1230747E-02 (-0.2298445E-04) number of electron 50.0000093 magnetization augmentation part 2.0635770 magnetization Broyden mixing: rms(total) = 0.16222E-02 rms(broyden)= 0.16207E-02 rms(prec ) = 0.22739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0146 6.8766 3.2363 2.5359 2.0191 1.2740 1.1563 1.1563 0.9386 0.9386 1.0142 1.0142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.58451040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79290466 PAW double counting = 5897.81536472 -5836.37035653 entropy T*S EENTRO = 0.01414720 eigenvalues EBANDS = -566.98769227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36455965 eV energy without entropy = -91.37870686 energy(sigma->0) = -91.36927539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1842438E-03 (-0.2125238E-05) number of electron 50.0000093 magnetization augmentation part 2.0635504 magnetization Broyden mixing: rms(total) = 0.11893E-02 rms(broyden)= 0.11892E-02 rms(prec ) = 0.15927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0283 7.1113 3.4076 2.5659 2.0823 1.6001 1.2666 1.2666 1.1482 1.1482 0.9505 0.9505 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.61576952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79428902 PAW double counting = 5899.24460769 -5837.80012926 entropy T*S EENTRO = 0.01415178 eigenvalues EBANDS = -566.95747658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36474390 eV energy without entropy = -91.37889568 energy(sigma->0) = -91.36946116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2363676E-03 (-0.8259065E-05) number of electron 50.0000093 magnetization augmentation part 2.0634090 magnetization Broyden mixing: rms(total) = 0.12865E-02 rms(broyden)= 0.12855E-02 rms(prec ) = 0.16594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0463 7.3505 4.1393 2.5064 2.5064 1.8397 1.1440 1.1440 1.0630 1.0630 0.9364 0.9364 0.9861 0.9861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.59230418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79359803 PAW double counting = 5899.26817901 -5837.82368911 entropy T*S EENTRO = 0.01415952 eigenvalues EBANDS = -566.98050651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36498026 eV energy without entropy = -91.37913979 energy(sigma->0) = -91.36970010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6013124E-04 (-0.1532362E-05) number of electron 50.0000093 magnetization augmentation part 2.0633779 magnetization Broyden mixing: rms(total) = 0.47782E-03 rms(broyden)= 0.47767E-03 rms(prec ) = 0.61428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 7.5810 4.3494 2.5949 2.5342 1.8774 1.0112 1.0112 1.1633 1.1633 1.0979 1.0979 0.9137 0.9137 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.57873284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79309702 PAW double counting = 5899.13360438 -5837.68907607 entropy T*S EENTRO = 0.01415451 eigenvalues EBANDS = -566.99367037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36504039 eV energy without entropy = -91.37919491 energy(sigma->0) = -91.36975856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2921454E-04 (-0.1358134E-05) number of electron 50.0000093 magnetization augmentation part 2.0633058 magnetization Broyden mixing: rms(total) = 0.22555E-03 rms(broyden)= 0.22470E-03 rms(prec ) = 0.30891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0072 7.7465 4.5840 2.7321 2.5035 1.8879 0.9665 0.9665 1.1635 1.1635 1.2366 1.2366 1.2218 0.9418 0.9418 0.8158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.58677097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79367537 PAW double counting = 5899.54988621 -5838.10548263 entropy T*S EENTRO = 0.01415378 eigenvalues EBANDS = -566.98611434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36506961 eV energy without entropy = -91.37922339 energy(sigma->0) = -91.36978754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2131193E-04 (-0.4368080E-06) number of electron 50.0000093 magnetization augmentation part 2.0632844 magnetization Broyden mixing: rms(total) = 0.34703E-03 rms(broyden)= 0.34694E-03 rms(prec ) = 0.44520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.9261 4.9263 2.9647 2.6559 2.0509 1.9587 0.9728 0.9728 1.1711 1.1711 1.1256 1.1256 0.9222 0.9222 0.8612 0.8612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.59102209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79397222 PAW double counting = 5899.74197400 -5838.29763900 entropy T*S EENTRO = 0.01415324 eigenvalues EBANDS = -566.98211226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36509092 eV energy without entropy = -91.37924416 energy(sigma->0) = -91.36980867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5260473E-05 (-0.1001487E-06) number of electron 50.0000093 magnetization augmentation part 2.0632844 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.32043178 -Hartree energ DENC = -3033.58961603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79389149 PAW double counting = 5899.78204999 -5838.33771613 entropy T*S EENTRO = 0.01415398 eigenvalues EBANDS = -566.98344246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36509618 eV energy without entropy = -91.37925017 energy(sigma->0) = -91.36981418 -------------------------------------------------------------------------------------------------------- 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 -79.7067 2 -79.7282 3 -79.7353 4 -79.7477 5 -93.1448 6 -93.1448 7 -93.1700 8 -93.1544 9 -39.6801 10 -39.6585 11 -39.6759 12 -39.6444 13 -39.7142 14 -39.6935 15 -40.3816 16 -39.6820 17 -39.6660 18 -40.3818 E-fermi : -5.7062 XC(G=0): -2.6035 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3243 2.00000 2 -23.8046 2.00000 3 -23.7988 2.00000 4 -23.2565 2.00000 5 -14.3181 2.00000 6 -13.0940 2.00000 7 -13.0697 2.00000 8 -11.0976 2.00000 9 -10.2665 2.00000 10 -9.6359 2.00000 11 -9.3421 2.00000 12 -9.1979 2.00000 13 -9.0993 2.00000 14 -9.0771 2.00000 15 -8.7928 2.00000 16 -8.5525 2.00000 17 -8.1586 2.00000 18 -7.6682 2.00000 19 -7.5844 2.00000 20 -7.2016 2.00000 21 -7.0240 2.00000 22 -6.8687 2.00000 23 -6.2010 2.00260 24 -6.1742 2.00459 25 -5.8688 1.98653 26 0.1566 0.00000 27 0.3944 0.00000 28 0.5226 0.00000 29 0.5737 0.00000 30 0.7566 0.00000 31 1.2941 0.00000 32 1.4156 0.00000 33 1.4901 0.00000 34 1.5916 0.00000 35 1.7857 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3248 2.00000 2 -23.8050 2.00000 3 -23.7992 2.00000 4 -23.2571 2.00000 5 -14.3183 2.00000 6 -13.0942 2.00000 7 -13.0703 2.00000 8 -11.0981 2.00000 9 -10.2649 2.00000 10 -9.6381 2.00000 11 -9.3418 2.00000 12 -9.1993 2.00000 13 -9.0999 2.00000 14 -9.0775 2.00000 15 -8.7930 2.00000 16 -8.5530 2.00000 17 -8.1593 2.00000 18 -7.6686 2.00000 19 -7.5856 2.00000 20 -7.2029 2.00000 21 -7.0245 2.00000 22 -6.8697 2.00000 23 -6.1988 2.00273 24 -6.1743 2.00458 25 -5.8756 2.00236 26 0.2859 0.00000 27 0.3414 0.00000 28 0.5521 0.00000 29 0.6922 0.00000 30 0.7436 0.00000 31 0.9504 0.00000 32 1.3985 0.00000 33 1.5811 0.00000 34 1.6756 0.00000 35 1.7105 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.348E+02 0.184E+03 0.577E+02 0.358E+02 -.201E+03 -.655E+02 -.102E+01 0.167E+02 0.783E+01 0.652E-04 0.599E-03 0.355E-03 -.132E+03 -.439E+02 0.150E+03 0.137E+03 0.456E+02 -.165E+03 -.467E+01 -.166E+01 0.157E+02 0.314E-03 0.215E-03 -.709E-03 0.850E+02 0.541E+02 -.183E+03 -.827E+02 -.593E+02 0.201E+03 -.226E+01 0.522E+01 -.181E+02 -.577E-04 -.109E-03 0.860E-03 0.918E+02 -.159E+03 0.218E+02 -.105E+03 0.170E+03 -.305E+02 0.129E+02 -.105E+02 0.875E+01 0.608E-04 0.737E-04 0.124E-04 0.114E+03 0.137E+03 -.202E+02 -.117E+03 -.140E+03 0.202E+02 0.256E+01 0.239E+01 0.134E-01 -.887E-03 0.664E-03 0.109E-02 -.165E+03 0.809E+02 0.416E+02 0.168E+03 -.823E+02 -.418E+02 -.339E+01 0.133E+01 0.105E+00 0.583E-03 0.147E-02 -.520E-03 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5.82004 -0.016776 0.009937 0.011306 6.06766 2.93253 4.47339 0.006099 -0.015245 -0.010856 3.00446 5.14593 6.70329 0.003987 -0.009645 0.003906 5.12436 5.96906 4.52516 0.020346 -0.017838 -0.011054 3.34070 0.99719 6.76156 -0.004433 -0.018418 0.006266 2.18985 2.08597 4.86708 0.002522 -0.020390 0.003080 6.58185 2.29114 3.23900 -0.000950 -0.025313 -0.013013 7.07279 2.90188 5.57294 -0.000002 0.005038 0.013069 1.55429 5.45805 6.60411 -0.000633 -0.007120 -0.005966 3.60734 5.68051 7.95259 -0.000375 0.007802 0.015792 3.13099 9.19566 4.37715 -0.075210 -0.114952 0.031212 4.78711 6.69727 3.27906 0.009619 0.001910 -0.029083 6.14930 6.69057 5.33092 -0.006515 -0.007802 0.021402 2.75279 8.59110 4.62702 0.076460 0.118128 -0.047795 ----------------------------------------------------------------------------------- total drift: -0.021522 -0.000575 0.006471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3650961817 eV energy without entropy= -91.3792501657 energy(sigma->0) = -91.36981418 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.975 0.005 4.215 2 1.234 2.978 0.005 4.217 3 1.236 2.973 0.005 4.214 4 1.236 2.973 0.005 4.214 5 0.673 0.955 0.306 1.934 6 0.671 0.956 0.307 1.934 7 0.673 0.956 0.306 1.935 8 0.672 0.956 0.306 1.934 9 0.153 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 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 158.584 User time (sec): 157.741 System time (sec): 0.844 Elapsed time (sec): 158.743 Maximum memory used (kb): 893532. Average memory used (kb): N/A Minor page faults: 150264 Major page faults: 0 Voluntary context switches: 2724