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 03:57:06 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 0.472 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.453 0.400- 6 1.64 8 1.65 3 0.324 0.350 0.678- 7 1.65 5 1.65 4 0.374 0.579 0.542- 8 1.64 7 1.65 5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.219 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.320 0.901 0.423- 18 0.76 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.665 0.534- 8 1.49 18 0.291 0.855 0.476- 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) 0.471735810 0.217186000 0.494162170 0.566930770 0.452550000 0.400249450 0.323908540 0.349748480 0.678060760 0.374027150 0.578943830 0.542231880 0.333849840 0.215459880 0.583000300 0.605353720 0.298870700 0.444535650 0.299003730 0.512284970 0.672895620 0.509339660 0.597967560 0.451868570 0.336101900 0.096650790 0.671908760 0.218520410 0.213086990 0.488971450 0.659558600 0.229158840 0.325262160 0.704243090 0.302766510 0.556263980 0.153732370 0.540586880 0.657957070 0.355100610 0.569001590 0.798506720 0.319994700 0.900666200 0.423175870 0.473229440 0.677847940 0.331761900 0.614373440 0.664806870 0.534172860 0.291082340 0.854933880 0.476072590 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) 0.47173581 0.21718600 0.49416217 0.56693077 0.45255000 0.40024945 0.32390854 0.34974848 0.67806076 0.37402715 0.57894383 0.54223188 0.33384984 0.21545988 0.58300030 0.60535372 0.29887070 0.44453565 0.29900373 0.51228497 0.67289562 0.50933966 0.59796756 0.45186857 0.33610190 0.09665079 0.67190876 0.21852041 0.21308699 0.48897145 0.65955860 0.22915884 0.32526216 0.70424309 0.30276651 0.55626398 0.15373237 0.54058688 0.65795707 0.35510061 0.56900159 0.79850672 0.31999470 0.90066620 0.42317587 0.47322944 0.67784794 0.33176190 0.61437344 0.66480687 0.53417286 0.29108234 0.85493388 0.47607259 position of ions in cartesian coordinates (Angst): 4.71735810 2.17186000 4.94162170 5.66930770 4.52550000 4.00249450 3.23908540 3.49748480 6.78060760 3.74027150 5.78943830 5.42231880 3.33849840 2.15459880 5.83000300 6.05353720 2.98870700 4.44535650 2.99003730 5.12284970 6.72895620 5.09339660 5.97967560 4.51868570 3.36101900 0.96650790 6.71908760 2.18520410 2.13086990 4.88971450 6.59558600 2.29158840 3.25262160 7.04243090 3.02766510 5.56263980 1.53732370 5.40586880 6.57957070 3.55100610 5.69001590 7.98506720 3.19994700 9.00666200 4.23175870 4.73229440 6.77847940 3.31761900 6.14373440 6.64806870 5.34172860 2.91082340 8.54933880 4.76072590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4055 (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) : 0.3740867E+03 (-0.1427964E+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 = 1069.64017110 -Hartree energ DENC = -2861.37193415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04748009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01911962 eigenvalues EBANDS = -266.97294362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.08671103 eV energy without entropy = 374.06759141 energy(sigma->0) = 374.08033782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708049E+03 (-0.3580115E+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 = 1069.64017110 -Hartree energ DENC = -2861.37193415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04748009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145494 eigenvalues EBANDS = -637.76022480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28176516 eV energy without entropy = 3.28031022 energy(sigma->0) = 3.28128018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9989047E+02 (-0.9955878E+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 = 1069.64017110 -Hartree energ DENC = -2861.37193415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04748009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01446656 eigenvalues EBANDS = -737.66370313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.60870155 eV energy without entropy = -96.62316811 energy(sigma->0) = -96.61352373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4625018E+01 (-0.4614165E+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 = 1069.64017110 -Hartree energ DENC = -2861.37193415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04748009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01815081 eigenvalues EBANDS = -742.29240504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23371921 eV energy without entropy = -101.25187002 energy(sigma->0) = -101.23976948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9156672E-01 (-0.9152571E-01) number of electron 49.9999981 magnetization augmentation part 2.6999946 magnetization Broyden mixing: rms(total) = 0.22672E+01 rms(broyden)= 0.22664E+01 rms(prec ) = 0.27705E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -2861.37193415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04748009 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01779736 eigenvalues EBANDS = -742.38361831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32528593 eV energy without entropy = -101.34308329 energy(sigma->0) = -101.33121838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8657117E+01 (-0.3094267E+01) number of electron 49.9999982 magnetization augmentation part 2.1313751 magnetization Broyden mixing: rms(total) = 0.11889E+01 rms(broyden)= 0.11885E+01 rms(prec ) = 0.13210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -2963.33047865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88043802 PAW double counting = 3154.06105500 -3092.45146806 entropy T*S EENTRO = 0.01760817 eigenvalues EBANDS = -637.12064537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66816859 eV energy without entropy = -92.68577676 energy(sigma->0) = -92.67403798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8618844E+00 (-0.1723778E+00) number of electron 49.9999983 magnetization augmentation part 2.0453510 magnetization Broyden mixing: rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00 rms(prec ) = 0.58290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.1146 1.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -2989.66131952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05550500 PAW double counting = 4865.91067745 -4804.42524810 entropy T*S EENTRO = 0.01546874 eigenvalues EBANDS = -611.97669007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80628420 eV energy without entropy = -91.82175294 energy(sigma->0) = -91.81144045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3748909E+00 (-0.5406223E-01) number of electron 49.9999983 magnetization augmentation part 2.0642458 magnetization Broyden mixing: rms(total) = 0.16305E+00 rms(broyden)= 0.16304E+00 rms(prec ) = 0.22204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1958 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3005.23064388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35452616 PAW double counting = 5632.48994066 -5571.01575232 entropy T*S EENTRO = 0.01411410 eigenvalues EBANDS = -597.31890032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43139331 eV energy without entropy = -91.44550740 energy(sigma->0) = -91.43609801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8182961E-01 (-0.1315262E-01) number of electron 49.9999983 magnetization augmentation part 2.0665139 magnetization Broyden mixing: rms(total) = 0.42259E-01 rms(broyden)= 0.42238E-01 rms(prec ) = 0.85233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 2.4291 1.0970 1.0970 1.6707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3020.98509994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35890303 PAW double counting = 5934.79337505 -5873.37200436 entropy T*S EENTRO = 0.01406218 eigenvalues EBANDS = -582.43412195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34956370 eV energy without entropy = -91.36362588 energy(sigma->0) = -91.35425109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8329889E-02 (-0.4407756E-02) number of electron 49.9999983 magnetization augmentation part 2.0559258 magnetization Broyden mixing: rms(total) = 0.29961E-01 rms(broyden)= 0.29949E-01 rms(prec ) = 0.53081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6416 2.4724 2.4724 0.9473 1.1579 1.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3030.73453949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74153173 PAW double counting = 5947.31273606 -5885.90660369 entropy T*S EENTRO = 0.01442315 eigenvalues EBANDS = -573.04410385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34123381 eV energy without entropy = -91.35565695 energy(sigma->0) = -91.34604152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4256350E-02 (-0.1176770E-02) number of electron 49.9999983 magnetization augmentation part 2.0627112 magnetization Broyden mixing: rms(total) = 0.13231E-01 rms(broyden)= 0.13224E-01 rms(prec ) = 0.29318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 2.7881 1.9132 1.9132 0.9535 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3032.07446313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65824331 PAW double counting = 5869.94150697 -5808.48995201 entropy T*S EENTRO = 0.01438481 eigenvalues EBANDS = -571.67053241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34549016 eV energy without entropy = -91.35987497 energy(sigma->0) = -91.35028510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3128893E-02 (-0.2779188E-03) number of electron 49.9999983 magnetization augmentation part 2.0631608 magnetization Broyden mixing: rms(total) = 0.10504E-01 rms(broyden)= 0.10503E-01 rms(prec ) = 0.18966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7682 3.5634 2.5433 1.9978 0.9914 0.9914 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3035.05644194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75504770 PAW double counting = 5884.90300292 -5823.44798711 entropy T*S EENTRO = 0.01433907 eigenvalues EBANDS = -568.79190197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34861905 eV energy without entropy = -91.36295812 energy(sigma->0) = -91.35339874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3604364E-02 (-0.1172613E-03) number of electron 49.9999983 magnetization augmentation part 2.0614624 magnetization Broyden mixing: rms(total) = 0.45614E-02 rms(broyden)= 0.45596E-02 rms(prec ) = 0.91210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8312 4.2071 2.5344 2.1504 1.3794 0.9426 1.0869 1.1742 1.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3036.60517962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76540543 PAW double counting = 5882.99439012 -5821.53870850 entropy T*S EENTRO = 0.01438118 eigenvalues EBANDS = -567.25783431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35222342 eV energy without entropy = -91.36660460 energy(sigma->0) = -91.35701714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3383520E-02 (-0.7542486E-04) number of electron 49.9999983 magnetization augmentation part 2.0605659 magnetization Broyden mixing: rms(total) = 0.35749E-02 rms(broyden)= 0.35720E-02 rms(prec ) = 0.58382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8834 5.3379 2.6522 2.2908 1.4229 0.9191 1.0881 1.0881 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.29206784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77496812 PAW double counting = 5890.48007016 -5829.02663411 entropy T*S EENTRO = 0.01444150 eigenvalues EBANDS = -566.58170706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35560694 eV energy without entropy = -91.37004844 energy(sigma->0) = -91.36042077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1262491E-02 (-0.1455972E-04) number of electron 49.9999983 magnetization augmentation part 2.0602047 magnetization Broyden mixing: rms(total) = 0.33550E-02 rms(broyden)= 0.33546E-02 rms(prec ) = 0.48325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9707 6.1674 2.8074 2.3665 1.9063 1.1735 1.1735 0.9479 0.9479 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.47276996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77877097 PAW double counting = 5892.07096214 -5830.61850104 entropy T*S EENTRO = 0.01441680 eigenvalues EBANDS = -566.40507063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35686943 eV energy without entropy = -91.37128623 energy(sigma->0) = -91.36167503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1458362E-02 (-0.3188127E-04) number of electron 49.9999983 magnetization augmentation part 2.0612371 magnetization Broyden mixing: rms(total) = 0.15803E-02 rms(broyden)= 0.15777E-02 rms(prec ) = 0.23679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0333 6.9216 3.2622 2.5589 1.9948 1.3117 1.1576 1.1576 0.9495 0.9495 1.0512 1.0512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.35043174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76605318 PAW double counting = 5886.48328794 -5825.02845403 entropy T*S EENTRO = 0.01438795 eigenvalues EBANDS = -566.51849338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35832779 eV energy without entropy = -91.37271574 energy(sigma->0) = -91.36312377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4361164E-03 (-0.6185017E-05) number of electron 49.9999983 magnetization augmentation part 2.0614045 magnetization Broyden mixing: rms(total) = 0.12369E-02 rms(broyden)= 0.12365E-02 rms(prec ) = 0.16195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0247 7.0716 3.4580 2.5873 2.3146 1.6202 1.0611 1.0611 0.9163 0.9855 0.9855 1.1176 1.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.33909289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76474470 PAW double counting = 5886.46028561 -5825.00553102 entropy T*S EENTRO = 0.01440585 eigenvalues EBANDS = -566.52889845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35876390 eV energy without entropy = -91.37316976 energy(sigma->0) = -91.36356585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2419657E-03 (-0.4086446E-05) number of electron 49.9999983 magnetization augmentation part 2.0612501 magnetization Broyden mixing: rms(total) = 0.89255E-03 rms(broyden)= 0.89214E-03 rms(prec ) = 0.10997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0421 7.2846 4.1418 2.6840 2.4210 1.7792 1.1614 1.1614 0.9768 0.9768 1.0806 1.0806 0.9246 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.31232464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76356085 PAW double counting = 5886.15095060 -5824.69631416 entropy T*S EENTRO = 0.01441157 eigenvalues EBANDS = -566.55461238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35900587 eV energy without entropy = -91.37341744 energy(sigma->0) = -91.36380973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5771504E-04 (-0.7972643E-06) number of electron 49.9999983 magnetization augmentation part 2.0610767 magnetization Broyden mixing: rms(total) = 0.45171E-03 rms(broyden)= 0.45154E-03 rms(prec ) = 0.59479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0436 7.5649 4.3841 2.7533 2.4017 1.8848 0.9522 0.9938 0.9938 1.1360 1.1360 1.1621 1.1621 1.0426 1.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.32748993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76474974 PAW double counting = 5887.15587373 -5825.70162916 entropy T*S EENTRO = 0.01441026 eigenvalues EBANDS = -566.54030052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35906358 eV energy without entropy = -91.37347385 energy(sigma->0) = -91.36386701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.2964252E-04 (-0.5775823E-06) number of electron 49.9999983 magnetization augmentation part 2.0610275 magnetization Broyden mixing: rms(total) = 0.14724E-03 rms(broyden)= 0.14681E-03 rms(prec ) = 0.22217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0676 7.8679 4.6441 2.7217 2.7217 2.0314 1.7415 1.0208 1.0208 1.1560 1.1560 1.0894 1.0894 0.9175 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.32834818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76505136 PAW double counting = 5887.16011044 -5825.70589732 entropy T*S EENTRO = 0.01440447 eigenvalues EBANDS = -566.53973630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35909323 eV energy without entropy = -91.37349770 energy(sigma->0) = -91.36389472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1968067E-04 (-0.3891299E-06) number of electron 49.9999983 magnetization augmentation part 2.0610484 magnetization Broyden mixing: rms(total) = 0.25173E-03 rms(broyden)= 0.25166E-03 rms(prec ) = 0.31562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0268 7.9472 4.8119 2.7958 2.7958 2.1377 1.8104 1.0237 1.0237 1.0971 1.0971 1.0428 1.0428 0.9140 0.9140 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.32263931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76477035 PAW double counting = 5887.14850512 -5825.69426885 entropy T*S EENTRO = 0.01440308 eigenvalues EBANDS = -566.54520558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35911291 eV energy without entropy = -91.37351598 energy(sigma->0) = -91.36391393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2435552E-05 (-0.5333787E-07) number of electron 49.9999983 magnetization augmentation part 2.0610484 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.64017110 -Hartree energ DENC = -3037.32387901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76482725 PAW double counting = 5887.23419888 -5825.77996895 entropy T*S EENTRO = 0.01440449 eigenvalues EBANDS = -566.54402029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35911534 eV energy without entropy = -91.37351983 energy(sigma->0) = -91.36391684 -------------------------------------------------------------------------------------------------------- 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 -79.6895 2 -79.6883 3 -79.7273 4 -79.7646 5 -93.1383 6 -93.1360 7 -93.1917 8 -93.1391 9 -39.6970 10 -39.6530 11 -39.6863 12 -39.6375 13 -39.7136 14 -39.7258 15 -40.3848 16 -39.6617 17 -39.6326 18 -40.3901 E-fermi : -5.7213 XC(G=0): -2.6009 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3195 2.00000 2 -23.8014 2.00000 3 -23.7834 2.00000 4 -23.2422 2.00000 5 -14.2909 2.00000 6 -13.1128 2.00000 7 -12.9938 2.00000 8 -11.0606 2.00000 9 -10.2796 2.00000 10 -9.6576 2.00000 11 -9.3982 2.00000 12 -9.1758 2.00000 13 -9.1346 2.00000 14 -9.0224 2.00000 15 -8.8025 2.00000 16 -8.4874 2.00000 17 -8.1208 2.00000 18 -7.6799 2.00000 19 -7.6343 2.00000 20 -7.1677 2.00000 21 -6.9546 2.00000 22 -6.8564 2.00000 23 -6.2190 2.00244 24 -6.1780 2.00577 25 -5.8841 1.98701 26 0.1856 0.00000 27 0.3868 0.00000 28 0.5141 0.00000 29 0.5773 0.00000 30 0.7432 0.00000 31 1.2936 0.00000 32 1.3962 0.00000 33 1.5072 0.00000 34 1.5612 0.00000 35 1.7723 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3200 2.00000 2 -23.8018 2.00000 3 -23.7839 2.00000 4 -23.2427 2.00000 5 -14.2911 2.00000 6 -13.1133 2.00000 7 -12.9940 2.00000 8 -11.0612 2.00000 9 -10.2779 2.00000 10 -9.6599 2.00000 11 -9.3980 2.00000 12 -9.1770 2.00000 13 -9.1354 2.00000 14 -9.0228 2.00000 15 -8.8027 2.00000 16 -8.4879 2.00000 17 -8.1215 2.00000 18 -7.6804 2.00000 19 -7.6354 2.00000 20 -7.1689 2.00000 21 -6.9553 2.00000 22 -6.8575 2.00000 23 -6.2153 2.00265 24 -6.1789 2.00567 25 -5.8914 2.00362 26 0.3112 0.00000 27 0.3349 0.00000 28 0.5743 0.00000 29 0.6781 0.00000 30 0.7174 0.00000 31 0.9581 0.00000 32 1.4054 0.00000 33 1.5168 0.00000 34 1.6777 0.00000 35 1.6980 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 ----------------------------------------------------------------------------------------------- -.351E+02 0.183E+03 0.582E+02 0.361E+02 -.199E+03 -.662E+02 -.888E+00 0.155E+02 0.790E+01 0.148E-03 0.202E-03 0.196E-03 -.124E+03 -.443E+02 0.167E+03 0.128E+03 0.460E+02 -.186E+03 -.357E+01 -.167E+01 0.190E+02 0.177E-03 0.266E-03 -.495E-03 0.792E+02 0.580E+02 -.191E+03 -.761E+02 -.638E+02 0.211E+03 -.305E+01 0.578E+01 -.195E+02 -.713E-04 -.194E-05 0.633E-03 0.900E+02 -.156E+03 0.149E+02 -.103E+03 0.165E+03 -.225E+02 0.123E+02 -.924E+01 0.786E+01 0.237E-04 0.258E-03 0.350E-04 0.113E+03 0.141E+03 -.195E+02 -.116E+03 -.143E+03 0.192E+02 0.253E+01 0.230E+01 0.308E+00 -.836E-03 0.308E-03 0.866E-03 -.167E+03 0.796E+02 0.398E+02 0.170E+03 -.808E+02 -.397E+02 -.331E+01 0.118E+01 -.876E-01 0.663E-03 0.920E-03 -.429E-03 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5.83000 0.000608 0.034766 0.005515 6.05354 2.98871 4.44536 -0.028144 -0.010491 -0.000568 2.99004 5.12285 6.72896 0.030950 0.031706 -0.085027 5.09340 5.97968 4.51869 0.186769 0.014663 -0.116806 3.36102 0.96651 6.71909 0.001468 0.017073 0.020594 2.18520 2.13087 4.88971 -0.029399 -0.023939 -0.006890 6.59559 2.29159 3.25262 -0.007386 0.009305 -0.002304 7.04243 3.02767 5.56264 -0.017578 0.012310 -0.018924 1.53732 5.40587 6.57957 0.009085 -0.000222 0.017642 3.55101 5.69002 7.98507 -0.006589 0.007045 -0.025016 3.19995 9.00666 4.23176 -0.076924 -0.090393 0.122400 4.73229 6.77848 3.31762 0.029230 -0.061143 0.043315 6.14373 6.64807 5.34173 -0.022404 -0.003954 -0.012110 2.91082 8.54934 4.76073 0.061076 0.125346 -0.130272 ----------------------------------------------------------------------------------- total drift: -0.015576 -0.005442 0.014573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3591153437 eV energy without entropy= -91.3735198294 energy(sigma->0) = -91.36391684 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.217 2 1.236 2.971 0.005 4.212 3 1.237 2.969 0.005 4.212 4 1.235 2.977 0.005 4.216 5 0.673 0.956 0.305 1.934 6 0.671 0.955 0.306 1.932 7 0.673 0.954 0.304 1.930 8 0.672 0.956 0.306 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 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 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.197 User time (sec): 158.337 System time (sec): 0.860 Elapsed time (sec): 159.526 Maximum memory used (kb): 893516. Average memory used (kb): N/A Minor page faults: 150855 Major page faults: 0 Voluntary context switches: 3886