vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:30:57 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.228 0.491- 5 1.62 6 1.66 2 0.532 0.482 0.425- 6 1.62 8 1.71 3 0.324 0.357 0.672- 7 1.62 5 1.66 4 0.335 0.595 0.536- 18 0.99 7 1.71 8 2.11 5 0.331 0.224 0.573- 9 1.48 10 1.48 1 1.62 3 1.66 6 0.592 0.333 0.449- 11 1.49 12 1.51 2 1.62 1 1.66 7 0.287 0.514 0.679- 14 1.48 13 1.49 3 1.62 4 1.71 8 0.507 0.651 0.428- 17 1.49 16 1.50 15 1.59 2 1.71 4 2.11 9 0.328 0.103 0.659- 5 1.48 10 0.214 0.227 0.482- 5 1.48 11 0.649 0.279 0.322- 6 1.49 12 0.695 0.328 0.560- 6 1.51 13 0.140 0.537 0.681- 7 1.49 14 0.360 0.576 0.792- 7 1.48 15 0.411 0.777 0.439- 8 1.59 16 0.525 0.676 0.282- 8 1.50 17 0.606 0.698 0.529- 8 1.49 18 0.305 0.689 0.532- 4 0.99 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) 0.470434590 0.227596270 0.490880950 0.532262130 0.481829000 0.424798440 0.324363220 0.356698690 0.672113080 0.334973130 0.595488380 0.536412320 0.330876610 0.223501650 0.573379050 0.591844430 0.332653390 0.448902350 0.286660830 0.514219750 0.678604640 0.507296420 0.650525940 0.428481680 0.328227450 0.102731280 0.658791720 0.213845270 0.227395660 0.482259750 0.648753130 0.278539400 0.322356450 0.694514530 0.328188050 0.559639910 0.139841280 0.536697120 0.680786420 0.359525260 0.576310270 0.791742850 0.411167210 0.777169180 0.438738900 0.524621820 0.675532600 0.281701770 0.606206240 0.698301860 0.528992280 0.304672530 0.689139450 0.532475440 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) 0.47043459 0.22759627 0.49088095 0.53226213 0.48182900 0.42479844 0.32436322 0.35669869 0.67211308 0.33497313 0.59548838 0.53641232 0.33087661 0.22350165 0.57337905 0.59184443 0.33265339 0.44890235 0.28666083 0.51421975 0.67860464 0.50729642 0.65052594 0.42848168 0.32822745 0.10273128 0.65879172 0.21384527 0.22739566 0.48225975 0.64875313 0.27853940 0.32235645 0.69451453 0.32818805 0.55963991 0.13984128 0.53669712 0.68078642 0.35952526 0.57631027 0.79174285 0.41116721 0.77716918 0.43873890 0.52462182 0.67553260 0.28170177 0.60620624 0.69830186 0.52899228 0.30467253 0.68913945 0.53247544 position of ions in cartesian coordinates (Angst): 4.70434590 2.27596270 4.90880950 5.32262130 4.81829000 4.24798440 3.24363220 3.56698690 6.72113080 3.34973130 5.95488380 5.36412320 3.30876610 2.23501650 5.73379050 5.91844430 3.32653390 4.48902350 2.86660830 5.14219750 6.78604640 5.07296420 6.50525940 4.28481680 3.28227450 1.02731280 6.58791720 2.13845270 2.27395660 4.82259750 6.48753130 2.78539400 3.22356450 6.94514530 3.28188050 5.59639910 1.39841280 5.36697120 6.80786420 3.59525260 5.76310270 7.91742850 4.11167210 7.77169180 4.38738900 5.24621820 6.75532600 2.81701770 6.06206240 6.98301860 5.28992280 3.04672530 6.89139450 5.32475440 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1350 Maximum index for augmentation-charges 4064 (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 : 632 total energy-change (2. order) : 0.3727153E+03 (-0.1430199E+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 = 1128.47579813 -Hartree energ DENC = -2921.81048259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51101547 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00560707 eigenvalues EBANDS = -267.18026131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.71528063 eV energy without entropy = 372.72088770 energy(sigma->0) = 372.71714966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3690376E+03 (-0.3567407E+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 = 1128.47579813 -Hartree energ DENC = -2921.81048259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51101547 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00451925 eigenvalues EBANDS = -636.22796443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.67770383 eV energy without entropy = 3.67318458 energy(sigma->0) = 3.67619741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9786433E+02 (-0.9750417E+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 = 1128.47579813 -Hartree energ DENC = -2921.81048259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51101547 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01184206 eigenvalues EBANDS = -734.09961663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.18662556 eV energy without entropy = -94.19846762 energy(sigma->0) = -94.19057291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4609394E+01 (-0.4597384E+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 = 1128.47579813 -Hartree energ DENC = -2921.81048259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51101547 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159760 eigenvalues EBANDS = -738.70876645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.79601983 eV energy without entropy = -98.80761743 energy(sigma->0) = -98.79988570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9825507E-01 (-0.9820057E-01) number of electron 49.9999972 magnetization augmentation part 2.6588649 magnetization Broyden mixing: rms(total) = 0.21862E+01 rms(broyden)= 0.21852E+01 rms(prec ) = 0.26898E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -2921.81048259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.51101547 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -738.80702114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.89427490 eV energy without entropy = -98.90587213 energy(sigma->0) = -98.89814065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8344969E+01 (-0.2868557E+01) number of electron 49.9999977 magnetization augmentation part 2.1103750 magnetization Broyden mixing: rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.12627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3020.49373256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00864802 PAW double counting = 3058.47925369 -2996.80662907 entropy T*S EENTRO = 0.01207641 eigenvalues EBANDS = -636.85987157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54930575 eV energy without entropy = -90.56138216 energy(sigma->0) = -90.55333122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8776561E+00 (-0.1798344E+00) number of electron 49.9999977 magnetization augmentation part 2.0247335 magnetization Broyden mixing: rms(total) = 0.46889E+00 rms(broyden)= 0.46882E+00 rms(prec ) = 0.57821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.1287 1.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3046.36273043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09205608 PAW double counting = 4603.82933643 -4542.25852690 entropy T*S EENTRO = 0.01170594 eigenvalues EBANDS = -612.09444010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67164965 eV energy without entropy = -89.68335559 energy(sigma->0) = -89.67555163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3900492E+00 (-0.6239049E-01) number of electron 49.9999976 magnetization augmentation part 2.0445826 magnetization Broyden mixing: rms(total) = 0.15718E+00 rms(broyden)= 0.15717E+00 rms(prec ) = 0.22095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.1521 1.1097 1.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3061.27493978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32357959 PAW double counting = 5293.28522539 -5231.70918411 entropy T*S EENTRO = 0.01161757 eigenvalues EBANDS = -598.02884840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.28160041 eV energy without entropy = -89.29321798 energy(sigma->0) = -89.28547293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8250808E-01 (-0.1255663E-01) number of electron 49.9999976 magnetization augmentation part 2.0490628 magnetization Broyden mixing: rms(total) = 0.44822E-01 rms(broyden)= 0.44799E-01 rms(prec ) = 0.93255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 2.3744 1.1460 1.1460 1.3142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3076.25315297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24646728 PAW double counting = 5541.09178923 -5479.55883851 entropy T*S EENTRO = 0.01162278 eigenvalues EBANDS = -583.84792945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19909233 eV energy without entropy = -89.21071510 energy(sigma->0) = -89.20296658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1162070E-01 (-0.5023222E-02) number of electron 49.9999976 magnetization augmentation part 2.0372332 magnetization Broyden mixing: rms(total) = 0.34207E-01 rms(broyden)= 0.34193E-01 rms(prec ) = 0.61571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 2.3237 2.3237 0.9093 1.1350 1.1350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3085.22016987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62406076 PAW double counting = 5592.79918176 -5531.28417625 entropy T*S EENTRO = 0.01164305 eigenvalues EBANDS = -575.22896040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18747162 eV energy without entropy = -89.19911467 energy(sigma->0) = -89.19135264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1673945E-02 (-0.1204091E-02) number of electron 49.9999976 magnetization augmentation part 2.0431391 magnetization Broyden mixing: rms(total) = 0.12484E-01 rms(broyden)= 0.12477E-01 rms(prec ) = 0.34030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.6725 2.2668 1.0156 1.0156 1.1383 1.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3086.82194539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56392612 PAW double counting = 5529.41875337 -5467.86252455 entropy T*S EENTRO = 0.01163740 eigenvalues EBANDS = -573.60994184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18914557 eV energy without entropy = -89.20078297 energy(sigma->0) = -89.19302470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1661693E-02 (-0.3321706E-03) number of electron 49.9999976 magnetization augmentation part 2.0435476 magnetization Broyden mixing: rms(total) = 0.12580E-01 rms(broyden)= 0.12578E-01 rms(prec ) = 0.24949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 2.7386 2.7386 0.9371 1.2645 1.2645 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3089.41043512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64265655 PAW double counting = 5534.70008475 -5473.13834994 entropy T*S EENTRO = 0.01164060 eigenvalues EBANDS = -571.10735342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19080726 eV energy without entropy = -89.20244786 energy(sigma->0) = -89.19468746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.5690082E-02 (-0.2998296E-03) number of electron 49.9999976 magnetization augmentation part 2.0417747 magnetization Broyden mixing: rms(total) = 0.73135E-02 rms(broyden)= 0.73097E-02 rms(prec ) = 0.13400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 3.7888 2.3362 2.3362 0.9286 1.1243 1.1243 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3091.27025370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65860406 PAW double counting = 5528.62432779 -5467.05677804 entropy T*S EENTRO = 0.01164811 eigenvalues EBANDS = -569.27499489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19649734 eV energy without entropy = -89.20814545 energy(sigma->0) = -89.20038004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2692148E-02 (-0.8542735E-04) number of electron 49.9999976 magnetization augmentation part 2.0411007 magnetization Broyden mixing: rms(total) = 0.54460E-02 rms(broyden)= 0.54451E-02 rms(prec ) = 0.89968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7666 4.5889 2.4487 2.4487 1.1942 1.1942 1.0184 0.9059 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.33814552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68932591 PAW double counting = 5536.08895006 -5474.52173032 entropy T*S EENTRO = 0.01164692 eigenvalues EBANDS = -568.24018587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19918949 eV energy without entropy = -89.21083641 energy(sigma->0) = -89.20307180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2998708E-02 (-0.1030805E-03) number of electron 49.9999976 magnetization augmentation part 2.0413505 magnetization Broyden mixing: rms(total) = 0.36704E-02 rms(broyden)= 0.36672E-02 rms(prec ) = 0.56416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7889 5.4139 2.6220 2.2012 1.4527 1.0475 1.0475 1.1336 1.1336 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.55789188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68159895 PAW double counting = 5531.43108097 -5469.86440833 entropy T*S EENTRO = 0.01164457 eigenvalues EBANDS = -568.01516182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20218820 eV energy without entropy = -89.21383277 energy(sigma->0) = -89.20606972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1032782E-02 (-0.1303843E-04) number of electron 49.9999976 magnetization augmentation part 2.0416676 magnetization Broyden mixing: rms(total) = 0.24244E-02 rms(broyden)= 0.24241E-02 rms(prec ) = 0.37976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 6.1796 2.8174 2.3679 1.9258 1.0790 1.0790 0.9273 1.0757 1.0757 1.1401 1.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.51207369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67352817 PAW double counting = 5530.48181887 -5468.91425269 entropy T*S EENTRO = 0.01164531 eigenvalues EBANDS = -568.05483627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20322098 eV energy without entropy = -89.21486629 energy(sigma->0) = -89.20710275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1099341E-02 (-0.2012473E-04) number of electron 49.9999976 magnetization augmentation part 2.0417834 magnetization Broyden mixing: rms(total) = 0.10209E-02 rms(broyden)= 0.10189E-02 rms(prec ) = 0.17694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9326 6.6372 3.1215 2.3364 2.2626 1.5468 1.0591 1.0591 1.1328 1.1328 0.9970 0.9970 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.55278555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67120027 PAW double counting = 5532.21318029 -5470.64597305 entropy T*S EENTRO = 0.01164607 eigenvalues EBANDS = -568.01253768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20432032 eV energy without entropy = -89.21596639 energy(sigma->0) = -89.20820234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5055423E-03 (-0.4691793E-05) number of electron 49.9999976 magnetization augmentation part 2.0416955 magnetization Broyden mixing: rms(total) = 0.61871E-03 rms(broyden)= 0.61847E-03 rms(prec ) = 0.95296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9691 7.1917 3.6771 2.5800 2.1980 1.0712 1.0712 1.3868 1.1177 1.1177 1.1546 1.1546 0.9325 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.53704358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67010802 PAW double counting = 5532.90040958 -5471.33359131 entropy T*S EENTRO = 0.01164578 eigenvalues EBANDS = -568.02730368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20482586 eV energy without entropy = -89.21647164 energy(sigma->0) = -89.20870779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1397321E-03 (-0.1275128E-05) number of electron 49.9999976 magnetization augmentation part 2.0417036 magnetization Broyden mixing: rms(total) = 0.35477E-03 rms(broyden)= 0.35459E-03 rms(prec ) = 0.53852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0004 7.2852 4.0589 2.5842 2.1035 1.8116 1.8116 1.0689 1.0689 1.1401 1.1401 0.9296 1.0385 0.9826 0.9826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.53556982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66980401 PAW double counting = 5533.03496432 -5471.46799559 entropy T*S EENTRO = 0.01164548 eigenvalues EBANDS = -568.02876332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20496560 eV energy without entropy = -89.21661108 energy(sigma->0) = -89.20884742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 459 total energy-change (2. order) :-0.1009304E-03 (-0.1714494E-05) number of electron 49.9999976 magnetization augmentation part 2.0416949 magnetization Broyden mixing: rms(total) = 0.39808E-03 rms(broyden)= 0.39788E-03 rms(prec ) = 0.52599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 7.5521 4.5223 2.6566 2.6566 1.9974 1.0665 1.0665 1.4244 0.9070 0.9651 0.9651 1.1101 1.1101 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.52490332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66968895 PAW double counting = 5532.75585418 -5471.18884164 entropy T*S EENTRO = 0.01164531 eigenvalues EBANDS = -568.03945933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20506653 eV energy without entropy = -89.21671183 energy(sigma->0) = -89.20894829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1625673E-04 (-0.2277146E-06) number of electron 49.9999976 magnetization augmentation part 2.0416656 magnetization Broyden mixing: rms(total) = 0.30834E-03 rms(broyden)= 0.30832E-03 rms(prec ) = 0.39792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0037 7.6592 4.6914 2.8552 2.5638 2.0275 1.2776 1.2776 1.0736 1.0736 1.4411 1.1178 1.1178 1.0152 1.0152 0.9259 0.9259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.52792260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66989632 PAW double counting = 5532.78322588 -5471.21629979 entropy T*S EENTRO = 0.01164546 eigenvalues EBANDS = -568.03657738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20508278 eV energy without entropy = -89.21672824 energy(sigma->0) = -89.20896460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.7537366E-05 (-0.3823865E-06) number of electron 49.9999976 magnetization augmentation part 2.0416656 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1128.47579813 -Hartree energ DENC = -3092.53376869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67013825 PAW double counting = 5532.76867274 -5471.20184270 entropy T*S EENTRO = 0.01164565 eigenvalues EBANDS = -568.03088490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20509032 eV energy without entropy = -89.21673597 energy(sigma->0) = -89.20897220 -------------------------------------------------------------------------------------------------------- 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 -79.5272 2 -79.0487 3 -80.0982 4 -80.9167 5 -93.1950 6 -92.8339 7 -93.7025 8 -92.7634 9 -39.8013 10 -39.7716 11 -39.3129 12 -39.3086 13 -40.2005 14 -40.1990 15 -38.4864 16 -38.9322 17 -39.3229 18 -44.5627 E-fermi : -4.9526 XC(G=0): -2.5956 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3146 2.00000 2 -24.2860 2.00000 3 -23.6237 2.00000 4 -22.9097 2.00000 5 -14.3521 2.00000 6 -13.3592 2.00000 7 -13.0087 2.00000 8 -11.9160 2.00000 9 -10.7132 2.00000 10 -10.2873 2.00000 11 -9.7299 2.00000 12 -9.3258 2.00000 13 -9.2258 2.00000 14 -8.7553 2.00000 15 -8.6571 2.00000 16 -8.3392 2.00000 17 -8.1960 2.00000 18 -7.5986 2.00000 19 -7.3206 2.00000 20 -7.0653 2.00000 21 -6.6766 2.00000 22 -6.4559 2.00000 23 -6.1787 2.00000 24 -5.5905 2.00006 25 -5.1164 1.98950 26 -0.1028 -0.00000 27 0.0051 -0.00000 28 0.1318 -0.00000 29 0.6538 0.00000 30 0.9170 0.00000 31 1.1758 0.00000 32 1.3000 0.00000 33 1.4153 0.00000 34 1.5463 0.00000 35 1.6626 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3152 2.00000 2 -24.2865 2.00000 3 -23.6242 2.00000 4 -22.9101 2.00000 5 -14.3523 2.00000 6 -13.3597 2.00000 7 -13.0089 2.00000 8 -11.9168 2.00000 9 -10.7130 2.00000 10 -10.2872 2.00000 11 -9.7308 2.00000 12 -9.3260 2.00000 13 -9.2278 2.00000 14 -8.7543 2.00000 15 -8.6576 2.00000 16 -8.3398 2.00000 17 -8.1967 2.00000 18 -7.5990 2.00000 19 -7.3213 2.00000 20 -7.0668 2.00000 21 -6.6770 2.00000 22 -6.4583 2.00000 23 -6.1797 2.00000 24 -5.5915 2.00006 25 -5.1172 1.99136 26 -0.0829 -0.00000 27 0.1016 -0.00000 28 0.2290 -0.00000 29 0.6181 0.00000 30 0.7617 0.00000 31 1.0191 0.00000 32 1.2067 0.00000 33 1.3753 0.00000 34 1.5745 0.00000 35 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-469.04754 E(xc) -204.20222 -203.19521 -204.51034 -0.03844 -0.19575 -0.63585 Local -1468.36812 -3615.31448 -861.40059 141.56232 195.88740 1125.14829 n-local 13.54930 15.75563 14.92094 -2.54018 0.66331 2.78641 augment 8.01043 5.68648 8.29356 0.81772 0.11152 0.35242 Kinetic 759.09138 710.85564 768.25992 8.88958 3.75376 12.40563 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0751224 -4.5075667 -2.3945168 0.7490834 0.0476332 -1.6157643 in kB -3.3247141 -7.2219211 -3.8364406 1.2001644 0.0763168 -2.5887409 external PRESSURE = -4.7943586 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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3.24363 3.56699 6.72113 -0.060093 0.063793 -0.021317 3.34973 5.95488 5.36412 -0.213563 -0.138547 0.389097 3.30877 2.23502 5.73379 -0.067475 0.034698 0.109352 5.91844 3.32653 4.48902 0.070463 -0.056155 0.007799 2.86661 5.14220 6.78605 -0.066943 0.058335 0.009399 5.07296 6.50526 4.28482 -0.244483 0.159575 -0.269264 3.28227 1.02731 6.58792 -0.008016 -0.047772 0.102693 2.13845 2.27396 4.82260 -0.059732 0.005154 -0.102432 6.48753 2.78539 3.22356 0.017711 0.055800 0.021460 6.94515 3.28188 5.59640 -0.211458 0.134894 -0.204623 1.39841 5.36697 6.80786 -0.056634 -0.025402 0.156553 3.59525 5.76310 7.91743 -0.034382 -0.018863 0.087910 4.11167 7.77169 4.38739 0.173756 -0.337232 -0.006703 5.24622 6.75533 2.81702 0.390737 -0.103699 0.020009 6.06206 6.98302 5.28992 0.209508 -0.065575 -0.099545 3.04673 6.89139 5.32475 -0.080960 -0.026395 -0.117796 ----------------------------------------------------------------------------------- total drift: 0.002494 -0.014494 0.008649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2050903195 eV energy without entropy= -89.2167359734 energy(sigma->0) = -89.20897220 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.975 0.005 4.217 2 1.233 2.970 0.004 4.207 3 1.236 2.975 0.005 4.217 4 1.252 2.944 0.010 4.206 5 0.675 0.965 0.309 1.949 6 0.667 0.949 0.309 1.924 7 0.679 0.957 0.287 1.922 8 0.660 0.890 0.215 1.766 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.150 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.149 0.000 0.000 0.149 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.146 0.006 0.000 0.153 -------------------------------------------------- tot 9.15 15.63 1.14 25.93 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.421 User time (sec): 158.069 System time (sec): 1.352 Elapsed time (sec): 159.728 Maximum memory used (kb): 884096. Average memory used (kb): N/A Minor page faults: 173978 Major page faults: 0 Voluntary context switches: 5058