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 09:54:01 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 0.474 0.212 0.494- 6 1.64 5 1.64 2 0.581 0.453 0.431- 8 1.63 6 1.64 3 0.318 0.354 0.664- 7 1.64 5 1.64 4 0.359 0.579 0.519- 7 1.64 8 1.65 5 0.335 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.611 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.296 0.517 0.658- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.505 0.597 0.443- 16 1.48 17 1.48 2 1.63 4 1.65 9 0.336 0.104 0.678- 5 1.48 10 0.223 0.202 0.483- 5 1.48 11 0.663 0.239 0.326- 6 1.48 12 0.709 0.278 0.564- 6 1.48 13 0.151 0.548 0.660- 7 1.49 14 0.368 0.577 0.774- 7 1.49 15 0.318 0.913 0.469- 18 0.75 16 0.477 0.651 0.308- 8 1.48 17 0.592 0.688 0.521- 8 1.48 18 0.293 0.853 0.507- 15 0.75 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) 0.474493430 0.212318300 0.493811560 0.581429120 0.452919820 0.430656090 0.318058530 0.354370200 0.664098300 0.359386190 0.578676390 0.519093270 0.334631580 0.214387330 0.579658980 0.610921860 0.293548360 0.453407900 0.296496220 0.517073660 0.657578990 0.504976700 0.596764920 0.443034710 0.335907180 0.104249610 0.678494200 0.223161810 0.201798380 0.482681510 0.663320270 0.238944060 0.325880330 0.709026170 0.278334870 0.563768470 0.150992480 0.547732260 0.659544680 0.367585450 0.576678800 0.773783710 0.318313740 0.912610600 0.469415170 0.477144530 0.650605420 0.307685080 0.591695860 0.688294450 0.521468530 0.292545000 0.853210400 0.506996300 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) 0.47449343 0.21231830 0.49381156 0.58142912 0.45291982 0.43065609 0.31805853 0.35437020 0.66409830 0.35938619 0.57867639 0.51909327 0.33463158 0.21438733 0.57965898 0.61092186 0.29354836 0.45340790 0.29649622 0.51707366 0.65757899 0.50497670 0.59676492 0.44303471 0.33590718 0.10424961 0.67849420 0.22316181 0.20179838 0.48268151 0.66332027 0.23894406 0.32588033 0.70902617 0.27833487 0.56376847 0.15099248 0.54773226 0.65954468 0.36758545 0.57667880 0.77378371 0.31831374 0.91261060 0.46941517 0.47714453 0.65060542 0.30768508 0.59169586 0.68829445 0.52146853 0.29254500 0.85321040 0.50699630 position of ions in cartesian coordinates (Angst): 4.74493430 2.12318300 4.93811560 5.81429120 4.52919820 4.30656090 3.18058530 3.54370200 6.64098300 3.59386190 5.78676390 5.19093270 3.34631580 2.14387330 5.79658980 6.10921860 2.93548360 4.53407900 2.96496220 5.17073660 6.57578990 5.04976700 5.96764920 4.43034710 3.35907180 1.04249610 6.78494200 2.23161810 2.01798380 4.82681510 6.63320270 2.38944060 3.25880330 7.09026170 2.78334870 5.63768470 1.50992480 5.47732260 6.59544680 3.67585450 5.76678800 7.73783710 3.18313740 9.12610600 4.69415170 4.77144530 6.50605420 3.07685080 5.91695860 6.88294450 5.21468530 2.92545000 8.53210400 5.06996300 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1347 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3753690E+03 (-0.1429018E+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 = 1090.39586009 -Hartree energ DENC = -2880.31731285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15503737 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144425 eigenvalues EBANDS = -267.59086646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.36898039 eV energy without entropy = 375.36753614 energy(sigma->0) = 375.36849898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3717001E+03 (-0.3603080E+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 = 1090.39586009 -Hartree energ DENC = -2880.31731285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15503737 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00904336 eigenvalues EBANDS = -639.29856373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.66888223 eV energy without entropy = 3.65983886 energy(sigma->0) = 3.66586777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1001392E+03 (-0.9978652E+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 = 1090.39586009 -Hartree energ DENC = -2880.31731285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15503737 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01396002 eigenvalues EBANDS = -739.44268327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.47032065 eV energy without entropy = -96.48428067 energy(sigma->0) = -96.47497399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4800775E+01 (-0.4789823E+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 = 1090.39586009 -Hartree energ DENC = -2880.31731285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15503737 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01736884 eigenvalues EBANDS = -744.24686734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27109590 eV energy without entropy = -101.28846474 energy(sigma->0) = -101.27688551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9522709E-01 (-0.9518656E-01) number of electron 50.0000080 magnetization augmentation part 2.7040289 magnetization Broyden mixing: rms(total) = 0.22808E+01 rms(broyden)= 0.22799E+01 rms(prec ) = 0.27830E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -2880.31731285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15503737 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01712472 eigenvalues EBANDS = -744.34185030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36632298 eV energy without entropy = -101.38344770 energy(sigma->0) = -101.37203122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8700163E+01 (-0.3080930E+01) number of electron 50.0000068 magnetization augmentation part 2.1381103 magnetization Broyden mixing: rms(total) = 0.11958E+01 rms(broyden)= 0.11955E+01 rms(prec ) = 0.13283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 1.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -2982.39197593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00458558 PAW double counting = 3171.61960403 -3110.02329339 entropy T*S EENTRO = 0.01882106 eigenvalues EBANDS = -638.92491225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66615962 eV energy without entropy = -92.68498068 energy(sigma->0) = -92.67243331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8802494E+00 (-0.1717000E+00) number of electron 50.0000066 magnetization augmentation part 2.0510584 magnetization Broyden mixing: rms(total) = 0.48012E+00 rms(broyden)= 0.48005E+00 rms(prec ) = 0.58347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.1127 1.4480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3009.17540401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21786327 PAW double counting = 4918.21087999 -4856.75259914 entropy T*S EENTRO = 0.01625909 eigenvalues EBANDS = -613.33392070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78591022 eV energy without entropy = -91.80216931 energy(sigma->0) = -91.79132992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3755102E+00 (-0.5450690E-01) number of electron 50.0000066 magnetization augmentation part 2.0695851 magnetization Broyden mixing: rms(total) = 0.16207E+00 rms(broyden)= 0.16206E+00 rms(prec ) = 0.22070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1917 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3024.83480769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52680079 PAW double counting = 5701.39286747 -5639.94989264 entropy T*S EENTRO = 0.01439165 eigenvalues EBANDS = -598.59077090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41040005 eV energy without entropy = -91.42479170 energy(sigma->0) = -91.41519726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8097709E-01 (-0.1301155E-01) number of electron 50.0000065 magnetization augmentation part 2.0721427 magnetization Broyden mixing: rms(total) = 0.42228E-01 rms(broyden)= 0.42207E-01 rms(prec ) = 0.85082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5848 2.4514 1.1000 1.1000 1.6877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3040.47341811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52260793 PAW double counting = 6002.52958603 -5941.14077325 entropy T*S EENTRO = 0.01420250 eigenvalues EBANDS = -583.81263933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32942296 eV energy without entropy = -91.34362545 energy(sigma->0) = -91.33415712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.8483565E-02 (-0.4539088E-02) number of electron 50.0000065 magnetization augmentation part 2.0613500 magnetization Broyden mixing: rms(total) = 0.30483E-01 rms(broyden)= 0.30472E-01 rms(prec ) = 0.53159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 2.5052 2.5052 0.9571 1.1723 1.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3050.51415529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91855895 PAW double counting = 6019.00178225 -5957.62830255 entropy T*S EENTRO = 0.01458836 eigenvalues EBANDS = -574.14442240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32093939 eV energy without entropy = -91.33552776 energy(sigma->0) = -91.32580218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4918740E-02 (-0.1463988E-02) number of electron 50.0000065 magnetization augmentation part 2.0695347 magnetization Broyden mixing: rms(total) = 0.15810E-01 rms(broyden)= 0.15801E-01 rms(prec ) = 0.30555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 2.8535 1.9901 1.9901 0.9434 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3051.59326654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81064532 PAW double counting = 5932.38310629 -5870.95890176 entropy T*S EENTRO = 0.01457044 eigenvalues EBANDS = -573.01302316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32585813 eV energy without entropy = -91.34042857 energy(sigma->0) = -91.33071495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2824114E-02 (-0.2966427E-03) number of electron 50.0000065 magnetization augmentation part 2.0691492 magnetization Broyden mixing: rms(total) = 0.10797E-01 rms(broyden)= 0.10797E-01 rms(prec ) = 0.18849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 3.9312 2.5477 2.1349 1.1693 1.1693 0.9363 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3054.74813960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92283848 PAW double counting = 5956.47559826 -5895.05193408 entropy T*S EENTRO = 0.01454478 eigenvalues EBANDS = -569.97260137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32868225 eV energy without entropy = -91.34322703 energy(sigma->0) = -91.33353051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3945110E-02 (-0.2717447E-03) number of electron 50.0000065 magnetization augmentation part 2.0652860 magnetization Broyden mixing: rms(total) = 0.59421E-02 rms(broyden)= 0.59364E-02 rms(prec ) = 0.96158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8558 4.3354 2.4915 2.2338 1.5078 0.9745 1.0150 1.1443 1.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.68171648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95174317 PAW double counting = 5960.57915756 -5899.15921658 entropy T*S EENTRO = 0.01461812 eigenvalues EBANDS = -568.06822442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33262736 eV energy without entropy = -91.34724548 energy(sigma->0) = -91.33750007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3368599E-02 (-0.9959863E-04) number of electron 50.0000065 magnetization augmentation part 2.0673545 magnetization Broyden mixing: rms(total) = 0.28468E-02 rms(broyden)= 0.28440E-02 rms(prec ) = 0.49522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9895 5.8042 2.7030 2.4337 1.7776 1.1226 1.1226 0.9190 1.0113 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.76678396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93231015 PAW double counting = 5958.00113345 -5896.57727566 entropy T*S EENTRO = 0.01466573 eigenvalues EBANDS = -567.97105694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33599596 eV energy without entropy = -91.35066168 energy(sigma->0) = -91.34088453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1320978E-02 (-0.1688231E-04) number of electron 50.0000065 magnetization augmentation part 2.0669887 magnetization Broyden mixing: rms(total) = 0.18457E-02 rms(broyden)= 0.18453E-02 rms(prec ) = 0.31524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9636 6.1106 2.7623 2.1432 2.1432 0.9611 0.9611 1.1638 1.1638 1.1134 1.1134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3057.01636327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93883853 PAW double counting = 5960.71314815 -5899.29182232 entropy T*S EENTRO = 0.01465993 eigenvalues EBANDS = -567.72678924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33731694 eV energy without entropy = -91.35197686 energy(sigma->0) = -91.34220358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1033197E-02 (-0.1630253E-04) number of electron 50.0000065 magnetization augmentation part 2.0669687 magnetization Broyden mixing: rms(total) = 0.12161E-02 rms(broyden)= 0.12151E-02 rms(prec ) = 0.19189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0481 6.9364 3.3136 2.5349 2.0429 1.4711 1.1411 1.1411 0.9546 0.9546 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.92361031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93072120 PAW double counting = 5957.35889214 -5895.93620935 entropy T*S EENTRO = 0.01461288 eigenvalues EBANDS = -567.81376797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33835013 eV energy without entropy = -91.35296301 energy(sigma->0) = -91.34322109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3748561E-03 (-0.3760708E-05) number of electron 50.0000065 magnetization augmentation part 2.0667577 magnetization Broyden mixing: rms(total) = 0.10922E-02 rms(broyden)= 0.10920E-02 rms(prec ) = 0.14695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9724 7.0659 3.3817 2.5327 2.1300 1.6161 1.1385 1.1385 0.9502 0.9502 0.9437 0.9437 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.96933883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93358128 PAW double counting = 5959.11835325 -5897.69637744 entropy T*S EENTRO = 0.01462315 eigenvalues EBANDS = -567.77057769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33872499 eV energy without entropy = -91.35334814 energy(sigma->0) = -91.34359937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1016843E-03 (-0.1121069E-05) number of electron 50.0000065 magnetization augmentation part 2.0667898 magnetization Broyden mixing: rms(total) = 0.49281E-03 rms(broyden)= 0.49262E-03 rms(prec ) = 0.74253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0917 7.4729 4.2149 2.5595 2.5595 1.7969 1.1012 1.1012 1.1530 1.1530 1.1929 0.9662 0.9662 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.94455439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93232208 PAW double counting = 5958.04292895 -5896.62071204 entropy T*S EENTRO = 0.01463572 eigenvalues EBANDS = -567.79445828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33882667 eV energy without entropy = -91.35346240 energy(sigma->0) = -91.34370525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.1493700E-03 (-0.2586038E-05) number of electron 50.0000065 magnetization augmentation part 2.0667968 magnetization Broyden mixing: rms(total) = 0.48514E-03 rms(broyden)= 0.48471E-03 rms(prec ) = 0.62703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.5824 4.3874 2.5601 2.5601 1.8612 1.0862 1.0862 1.1528 1.1528 1.2293 0.9250 0.9250 0.9236 0.9236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.91611103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93129779 PAW double counting = 5957.35753875 -5895.93526327 entropy T*S EENTRO = 0.01464487 eigenvalues EBANDS = -567.82209444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33897604 eV energy without entropy = -91.35362092 energy(sigma->0) = -91.34385767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1273267E-04 (-0.1763112E-06) number of electron 50.0000065 magnetization augmentation part 2.0667632 magnetization Broyden mixing: rms(total) = 0.30049E-03 rms(broyden)= 0.30047E-03 rms(prec ) = 0.39581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0312 7.7367 4.5410 2.6543 2.4998 1.9054 1.2686 1.2686 1.1528 1.1528 1.1533 1.1533 1.1761 0.9575 0.9575 0.8906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.92978287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93212431 PAW double counting = 5957.77640465 -5896.35430487 entropy T*S EENTRO = 0.01463881 eigenvalues EBANDS = -567.80908009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33898878 eV energy without entropy = -91.35362758 energy(sigma->0) = -91.34386838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1851529E-04 (-0.5889466E-06) number of electron 50.0000065 magnetization augmentation part 2.0666711 magnetization Broyden mixing: rms(total) = 0.27832E-03 rms(broyden)= 0.27789E-03 rms(prec ) = 0.35970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0186 7.8650 4.7777 2.8407 2.5209 2.0351 1.9108 1.1850 1.1850 1.1278 1.1278 0.9720 0.9720 0.9525 0.9525 0.9365 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.94172903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93279821 PAW double counting = 5958.02138211 -5896.59947020 entropy T*S EENTRO = 0.01462939 eigenvalues EBANDS = -567.79762905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33900729 eV energy without entropy = -91.35363668 energy(sigma->0) = -91.34388375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6364772E-05 (-0.1353183E-06) number of electron 50.0000065 magnetization augmentation part 2.0666711 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.39586009 -Hartree energ DENC = -3056.93393202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93235257 PAW double counting = 5957.84314956 -5896.42113831 entropy T*S EENTRO = 0.01463337 eigenvalues EBANDS = -567.80509011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33901366 eV energy without entropy = -91.35364703 energy(sigma->0) = -91.34389145 -------------------------------------------------------------------------------------------------------- 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 -79.7358 2 -79.7695 3 -79.7210 4 -79.7280 5 -93.1258 6 -93.1423 7 -93.1371 8 -93.1618 9 -39.6916 10 -39.6624 11 -39.6765 12 -39.6367 13 -39.7112 14 -39.6704 15 -40.4531 16 -39.7094 17 -39.6766 18 -40.4593 E-fermi : -5.7018 XC(G=0): -2.5888 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3569 2.00000 2 -23.8322 2.00000 3 -23.8188 2.00000 4 -23.2758 2.00000 5 -14.3367 2.00000 6 -13.1805 2.00000 7 -13.0222 2.00000 8 -11.1216 2.00000 9 -10.2872 2.00000 10 -9.6224 2.00000 11 -9.3275 2.00000 12 -9.2418 2.00000 13 -9.1721 2.00000 14 -9.0854 2.00000 15 -8.7660 2.00000 16 -8.6553 2.00000 17 -8.2031 2.00000 18 -7.6139 2.00000 19 -7.5235 2.00000 20 -7.2753 2.00000 21 -7.0906 2.00000 22 -6.8659 2.00000 23 -6.1901 2.00299 24 -6.1585 2.00576 25 -5.8645 1.98679 26 0.1709 0.00000 27 0.3771 0.00000 28 0.5524 0.00000 29 0.5788 0.00000 30 0.7792 0.00000 31 1.3139 0.00000 32 1.3737 0.00000 33 1.5266 0.00000 34 1.5635 0.00000 35 1.8123 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3574 2.00000 2 -23.8327 2.00000 3 -23.8193 2.00000 4 -23.2763 2.00000 5 -14.3369 2.00000 6 -13.1807 2.00000 7 -13.0227 2.00000 8 -11.1221 2.00000 9 -10.2857 2.00000 10 -9.6239 2.00000 11 -9.3274 2.00000 12 -9.2436 2.00000 13 -9.1723 2.00000 14 -9.0861 2.00000 15 -8.7658 2.00000 16 -8.6560 2.00000 17 -8.2037 2.00000 18 -7.6146 2.00000 19 -7.5249 2.00000 20 -7.2759 2.00000 21 -7.0911 2.00000 22 -6.8670 2.00000 23 -6.1916 2.00290 24 -6.1563 2.00602 25 -5.8699 1.99955 26 0.3141 0.00000 27 0.3365 0.00000 28 0.5416 0.00000 29 0.7369 0.00000 30 0.7643 0.00000 31 0.9491 0.00000 32 1.3735 0.00000 33 1.5171 0.00000 34 1.6235 0.00000 35 1.7732 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length 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 ----------------------------------------------------------------------------------------------- -.349E+02 0.185E+03 0.636E+02 0.353E+02 -.202E+03 -.725E+02 -.477E+00 0.162E+02 0.888E+01 0.219E-04 -.315E-03 -.195E-03 -.162E+03 -.507E+02 0.106E+03 0.171E+03 0.536E+02 -.113E+03 -.955E+01 -.286E+01 0.708E+01 -.241E-04 0.132E-03 -.145E-03 0.920E+02 0.515E+02 -.184E+03 -.910E+02 -.561E+02 0.202E+03 -.970E+00 0.467E+01 -.179E+02 -.130E-03 0.340E-04 0.311E-04 0.114E+03 -.148E+03 0.555E+02 -.130E+03 0.157E+03 -.682E+02 0.156E+02 -.846E+01 0.125E+02 0.158E-03 0.310E-03 -.141E-04 0.110E+03 0.141E+03 -.231E+02 -.113E+03 -.143E+03 0.231E+02 0.262E+01 0.249E+01 0.371E-01 0.237E-03 -.393E-03 -.291E-03 -.166E+03 0.829E+02 0.424E+02 0.169E+03 -.845E+02 -.424E+02 -.322E+01 0.163E+01 0.257E-01 -.376E-03 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-0.187826 3.34632 2.14387 5.79659 -0.059865 0.057616 0.037226 6.10922 2.93548 4.53408 0.106435 0.025518 -0.022226 2.96496 5.17074 6.57579 -0.079541 -0.036470 0.143020 5.04977 5.96765 4.43035 -0.161319 0.063744 0.052800 3.35907 1.04250 6.78494 0.032162 -0.067803 0.038137 2.23162 2.01798 4.82682 -0.098036 -0.043699 -0.059870 6.63320 2.38944 3.25880 -0.026832 -0.068044 -0.032547 7.09026 2.78335 5.63768 0.077358 0.020810 0.055482 1.50992 5.47732 6.59545 0.019850 0.008190 -0.031092 3.67585 5.76679 7.73784 -0.006935 -0.012534 0.059306 3.18314 9.12611 4.69415 0.029325 0.069556 -0.059888 4.77145 6.50605 3.07685 -0.003539 -0.025843 -0.039998 5.91696 6.88294 5.21469 0.025937 0.048327 0.058203 2.92545 8.53210 5.06996 -0.029524 -0.062941 0.024427 ----------------------------------------------------------------------------------- total drift: -0.028621 -0.013460 0.005744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3390136553 eV energy without entropy= -91.3536470259 energy(sigma->0) = -91.34389145 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.218 2 1.232 2.988 0.004 4.224 3 1.236 2.976 0.005 4.216 4 1.238 2.968 0.005 4.212 5 0.674 0.960 0.309 1.942 6 0.671 0.960 0.313 1.944 7 0.674 0.961 0.308 1.942 8 0.672 0.957 0.307 1.937 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.76 1.26 26.18 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 157.972 User time (sec): 156.648 System time (sec): 1.324 Elapsed time (sec): 158.238 Maximum memory used (kb): 887708. Average memory used (kb): N/A Minor page faults: 154019 Major page faults: 0 Voluntary context switches: 4225