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 05:12:51 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 0.466 0.253 0.488- 6 1.63 5 1.64 2 0.543 0.499 0.415- 6 1.63 8 1.65 3 0.294 0.350 0.677- 5 1.64 7 1.64 4 0.287 0.590 0.566- 18 0.97 7 1.65 5 0.326 0.230 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.63 7 0.255 0.507 0.705- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.562 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.340 0.105 0.651- 5 1.49 10 0.215 0.219 0.471- 5 1.49 11 0.648 0.291 0.317- 6 1.49 12 0.692 0.345 0.554- 6 1.49 13 0.111 0.517 0.743- 7 1.48 14 0.341 0.556 0.816- 7 1.49 15 0.432 0.733 0.420- 8 1.49 16 0.609 0.691 0.260- 8 1.50 17 0.660 0.712 0.500- 8 1.50 18 0.236 0.666 0.537- 4 0.97 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) 0.466089180 0.252781150 0.488423960 0.542825980 0.499129100 0.415243740 0.294428700 0.350332060 0.676509810 0.286690080 0.589557440 0.565906810 0.326360670 0.229712450 0.570506560 0.592401260 0.346065200 0.443019340 0.254579500 0.507390420 0.704877970 0.561727080 0.662068230 0.398775930 0.339659040 0.105498540 0.651044320 0.215243620 0.219157730 0.471477380 0.647968250 0.290806240 0.316556960 0.692393180 0.344875730 0.553793040 0.111451940 0.517184720 0.742555610 0.340681820 0.555667420 0.815856770 0.432064330 0.732809690 0.419926940 0.609145830 0.691423900 0.260006290 0.660493080 0.711706390 0.499837930 0.235882480 0.666351440 0.536738750 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) 0.46608918 0.25278115 0.48842396 0.54282598 0.49912910 0.41524374 0.29442870 0.35033206 0.67650981 0.28669008 0.58955744 0.56590681 0.32636067 0.22971245 0.57050656 0.59240126 0.34606520 0.44301934 0.25457950 0.50739042 0.70487797 0.56172708 0.66206823 0.39877593 0.33965904 0.10549854 0.65104432 0.21524362 0.21915773 0.47147738 0.64796825 0.29080624 0.31655696 0.69239318 0.34487573 0.55379304 0.11145194 0.51718472 0.74255561 0.34068182 0.55566742 0.81585677 0.43206433 0.73280969 0.41992694 0.60914583 0.69142390 0.26000629 0.66049308 0.71170639 0.49983793 0.23588248 0.66635144 0.53673875 position of ions in cartesian coordinates (Angst): 4.66089180 2.52781150 4.88423960 5.42825980 4.99129100 4.15243740 2.94428700 3.50332060 6.76509810 2.86690080 5.89557440 5.65906810 3.26360670 2.29712450 5.70506560 5.92401260 3.46065200 4.43019340 2.54579500 5.07390420 7.04877970 5.61727080 6.62068230 3.98775930 3.39659040 1.05498540 6.51044320 2.15243620 2.19157730 4.71477380 6.47968250 2.90806240 3.16556960 6.92393180 3.44875730 5.53793040 1.11451940 5.17184720 7.42555610 3.40681820 5.55667420 8.15856770 4.32064330 7.32809690 4.19926940 6.09145830 6.91423900 2.60006290 6.60493080 7.11706390 4.99837930 2.35882480 6.66351440 5.36738750 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1342 Maximum index for augmentation-charges 4065 (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 : 640 total energy-change (2. order) : 0.3634669E+03 (-0.1435770E+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 = 940.10612138 -Hartree energ DENC = -2733.20930483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92003676 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00286647 eigenvalues EBANDS = -276.07761214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.46692563 eV energy without entropy = 363.46405916 energy(sigma->0) = 363.46597014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3622449E+03 (-0.3493521E+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 = 940.10612138 -Hartree energ DENC = -2733.20930483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92003676 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00278451 eigenvalues EBANDS = -638.32238157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.22207425 eV energy without entropy = 1.21928973 energy(sigma->0) = 1.22114608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9748640E+02 (-0.9719369E+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 = 940.10612138 -Hartree energ DENC = -2733.20930483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92003676 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02268277 eigenvalues EBANDS = -735.82867636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.26432229 eV energy without entropy = -96.28700506 energy(sigma->0) = -96.27188321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4017285E+01 (-0.4007845E+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 = 940.10612138 -Hartree energ DENC = -2733.20930483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92003676 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02848060 eigenvalues EBANDS = -739.85175968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28160779 eV energy without entropy = -100.31008838 energy(sigma->0) = -100.29110132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7489388E-01 (-0.7486518E-01) number of electron 49.9999915 magnetization augmentation part 2.6875222 magnetization Broyden mixing: rms(total) = 0.22368E+01 rms(broyden)= 0.22358E+01 rms(prec ) = 0.27505E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2733.20930483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92003676 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02815971 eigenvalues EBANDS = -739.92633268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35650167 eV energy without entropy = -100.38466138 energy(sigma->0) = -100.36588824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8715704E+01 (-0.3113598E+01) number of electron 49.9999929 magnetization augmentation part 2.1237478 magnetization Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 1.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2837.60529049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66985104 PAW double counting = 3119.11716958 -3057.55776108 entropy T*S EENTRO = 0.02635469 eigenvalues EBANDS = -632.03239412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64079780 eV energy without entropy = -91.66715250 energy(sigma->0) = -91.64958270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8641817E+00 (-0.1790015E+00) number of electron 49.9999931 magnetization augmentation part 2.0391253 magnetization Broyden mixing: rms(total) = 0.48265E+00 rms(broyden)= 0.48258E+00 rms(prec ) = 0.59290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1322 1.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2864.83415284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78862127 PAW double counting = 4750.79777065 -4689.36448526 entropy T*S EENTRO = 0.02614650 eigenvalues EBANDS = -605.93178902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77661613 eV energy without entropy = -90.80276263 energy(sigma->0) = -90.78533163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4099174E+00 (-0.5646387E-01) number of electron 49.9999930 magnetization augmentation part 2.0596617 magnetization Broyden mixing: rms(total) = 0.16412E+00 rms(broyden)= 0.16410E+00 rms(prec ) = 0.23099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.1818 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2881.13908200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08088231 PAW double counting = 5492.60176643 -5431.18386450 entropy T*S EENTRO = 0.02546799 eigenvalues EBANDS = -590.49314157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36669876 eV energy without entropy = -90.39216675 energy(sigma->0) = -90.37518809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9517995E-01 (-0.1274181E-01) number of electron 49.9999929 magnetization augmentation part 2.0635430 magnetization Broyden mixing: rms(total) = 0.46038E-01 rms(broyden)= 0.45998E-01 rms(prec ) = 0.94983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.2941 1.1529 1.1529 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2897.20944933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07503257 PAW double counting = 5787.67843881 -5726.31188683 entropy T*S EENTRO = 0.02670378 eigenvalues EBANDS = -575.27163039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27151881 eV energy without entropy = -90.29822260 energy(sigma->0) = -90.28042007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8796722E-02 (-0.3111752E-02) number of electron 49.9999929 magnetization augmentation part 2.0562666 magnetization Broyden mixing: rms(total) = 0.31762E-01 rms(broyden)= 0.31752E-01 rms(prec ) = 0.65653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.2245 1.8312 1.0772 1.0772 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2903.48541733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34214639 PAW double counting = 5817.52072113 -5756.16538819 entropy T*S EENTRO = 0.02568152 eigenvalues EBANDS = -569.24173817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26272209 eV energy without entropy = -90.28840361 energy(sigma->0) = -90.27128260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2030789E-02 (-0.8404236E-03) number of electron 49.9999930 magnetization augmentation part 2.0553987 magnetization Broyden mixing: rms(total) = 0.17358E-01 rms(broyden)= 0.17346E-01 rms(prec ) = 0.42018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.4370 2.4370 1.0590 1.0590 0.8999 0.8999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2907.47965777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43228901 PAW double counting = 5792.89797383 -5731.52048057 entropy T*S EENTRO = 0.02536538 eigenvalues EBANDS = -565.36151532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26475288 eV energy without entropy = -90.29011826 energy(sigma->0) = -90.27320801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3126493E-02 (-0.2353083E-03) number of electron 49.9999929 magnetization augmentation part 2.0559493 magnetization Broyden mixing: rms(total) = 0.10922E-01 rms(broyden)= 0.10903E-01 rms(prec ) = 0.25861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 2.6514 2.6514 1.1868 1.1868 0.9991 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2910.45637185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50052890 PAW double counting = 5775.46074123 -5714.06782578 entropy T*S EENTRO = 0.02608697 eigenvalues EBANDS = -562.47231141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26787937 eV energy without entropy = -90.29396634 energy(sigma->0) = -90.27657503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.4087064E-02 (-0.2031823E-03) number of electron 49.9999929 magnetization augmentation part 2.0580153 magnetization Broyden mixing: rms(total) = 0.97093E-02 rms(broyden)= 0.97062E-02 rms(prec ) = 0.17804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6264 3.4847 2.3061 2.3061 1.1491 1.1491 0.9558 0.8303 0.8303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2911.74300321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49380229 PAW double counting = 5757.76361258 -5696.35608731 entropy T*S EENTRO = 0.02569427 eigenvalues EBANDS = -561.19725764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27196644 eV energy without entropy = -90.29766071 energy(sigma->0) = -90.28053119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4347447E-02 (-0.1935556E-03) number of electron 49.9999929 magnetization augmentation part 2.0558461 magnetization Broyden mixing: rms(total) = 0.47324E-02 rms(broyden)= 0.47290E-02 rms(prec ) = 0.87476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6651 4.4773 2.5704 2.2166 1.1287 1.1287 0.9207 0.9207 0.8115 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.69304122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54844808 PAW double counting = 5771.74604374 -5710.34295081 entropy T*S EENTRO = 0.02579597 eigenvalues EBANDS = -559.30188222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27631388 eV energy without entropy = -90.30210985 energy(sigma->0) = -90.28491254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1472352E-02 (-0.2475788E-04) number of electron 49.9999929 magnetization augmentation part 2.0559387 magnetization Broyden mixing: rms(total) = 0.35328E-02 rms(broyden)= 0.35325E-02 rms(prec ) = 0.63281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6985 4.7958 2.5018 2.5018 1.1802 1.1802 1.1278 1.1278 0.9393 0.8154 0.8154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.71164705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53095036 PAW double counting = 5764.32685622 -5702.92137504 entropy T*S EENTRO = 0.02578268 eigenvalues EBANDS = -559.26962599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27778623 eV energy without entropy = -90.30356891 energy(sigma->0) = -90.28638046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) :-0.2487983E-02 (-0.5929334E-04) number of electron 49.9999929 magnetization augmentation part 2.0567779 magnetization Broyden mixing: rms(total) = 0.29092E-02 rms(broyden)= 0.29070E-02 rms(prec ) = 0.44307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7630 5.8264 2.7711 2.2837 1.8047 1.0895 1.0895 0.9323 0.8160 0.8160 0.9822 0.9822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.84889185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52597085 PAW double counting = 5763.49366298 -5702.08786173 entropy T*S EENTRO = 0.02580799 eigenvalues EBANDS = -559.13023502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28027422 eV energy without entropy = -90.30608221 energy(sigma->0) = -90.28887688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6128591E-03 (-0.8141198E-05) number of electron 49.9999929 magnetization augmentation part 2.0566946 magnetization Broyden mixing: rms(total) = 0.24382E-02 rms(broyden)= 0.24380E-02 rms(prec ) = 0.34391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7865 6.1937 2.9789 2.2374 2.2374 1.1441 1.1441 0.9380 0.9380 0.8180 0.8180 0.9949 0.9949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.81002104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52029591 PAW double counting = 5762.06835161 -5700.66285337 entropy T*S EENTRO = 0.02576958 eigenvalues EBANDS = -559.16370233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28088708 eV energy without entropy = -90.30665666 energy(sigma->0) = -90.28947694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.5287127E-03 (-0.1371452E-04) number of electron 49.9999929 magnetization augmentation part 2.0565754 magnetization Broyden mixing: rms(total) = 0.83949E-03 rms(broyden)= 0.83734E-03 rms(prec ) = 0.13572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 6.8757 3.5157 2.5853 1.9285 1.5234 1.0426 1.0426 1.1358 1.1358 0.9287 0.9287 0.8184 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.82649703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51893375 PAW double counting = 5763.18955193 -5701.78393085 entropy T*S EENTRO = 0.02578662 eigenvalues EBANDS = -559.14653279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28141579 eV energy without entropy = -90.30720241 energy(sigma->0) = -90.29001133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2873099E-03 (-0.3609707E-05) number of electron 49.9999929 magnetization augmentation part 2.0563538 magnetization Broyden mixing: rms(total) = 0.75216E-03 rms(broyden)= 0.75179E-03 rms(prec ) = 0.10083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8914 7.1849 3.9341 2.4858 2.4533 1.7043 0.9988 0.9988 1.1258 1.1258 0.8185 0.8185 0.9677 0.9677 0.8963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.84681419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52120491 PAW double counting = 5765.17441497 -5703.76918897 entropy T*S EENTRO = 0.02578041 eigenvalues EBANDS = -559.12837280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28170310 eV energy without entropy = -90.30748351 energy(sigma->0) = -90.29029657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1154927E-03 (-0.9100721E-06) number of electron 49.9999929 magnetization augmentation part 2.0563596 magnetization Broyden mixing: rms(total) = 0.50469E-03 rms(broyden)= 0.50464E-03 rms(prec ) = 0.67578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 7.5185 4.3888 2.5569 2.5569 1.6610 1.6610 1.0502 1.0502 1.1376 1.1376 0.8190 0.8190 0.9979 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.81536181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51931743 PAW double counting = 5764.14662424 -5702.74099026 entropy T*S EENTRO = 0.02577510 eigenvalues EBANDS = -559.15845586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28181859 eV energy without entropy = -90.30759369 energy(sigma->0) = -90.29041029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.5993650E-04 (-0.1269267E-05) number of electron 49.9999929 magnetization augmentation part 2.0564066 magnetization Broyden mixing: rms(total) = 0.15914E-03 rms(broyden)= 0.15862E-03 rms(prec ) = 0.23191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9570 7.5945 4.7887 2.6611 2.6611 2.1064 1.5127 1.0429 1.0429 1.1282 1.1282 0.8187 0.8187 1.0952 1.0952 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.80722346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51903317 PAW double counting = 5763.52065120 -5702.11486909 entropy T*S EENTRO = 0.02577639 eigenvalues EBANDS = -559.16651932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28187853 eV energy without entropy = -90.30765492 energy(sigma->0) = -90.29047066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1360036E-04 (-0.3061881E-06) number of electron 49.9999929 magnetization augmentation part 2.0564068 magnetization Broyden mixing: rms(total) = 0.24570E-03 rms(broyden)= 0.24563E-03 rms(prec ) = 0.30761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 7.7076 4.8477 2.8760 2.5196 2.0880 1.3970 1.3970 1.0620 1.0620 1.1238 1.1238 0.8185 0.8185 1.1722 0.9605 0.9605 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.81425872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51950329 PAW double counting = 5763.54872790 -5702.14304189 entropy T*S EENTRO = 0.02577598 eigenvalues EBANDS = -559.15987127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28189213 eV energy without entropy = -90.30766811 energy(sigma->0) = -90.29048412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2621749E-05 (-0.6133396E-07) number of electron 49.9999929 magnetization augmentation part 2.0564068 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 940.10612138 -Hartree energ DENC = -2913.81597037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51959670 PAW double counting = 5763.65572379 -5702.25005942 entropy T*S EENTRO = 0.02577692 eigenvalues EBANDS = -559.15823494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28189475 eV energy without entropy = -90.30767167 energy(sigma->0) = -90.29048706 -------------------------------------------------------------------------------------------------------- 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 -79.6737 2 -79.5566 3 -79.5459 4 -79.5732 5 -93.0479 6 -93.0568 7 -92.9024 8 -92.6439 9 -39.5915 10 -39.5742 11 -39.6188 12 -39.5963 13 -39.5171 14 -39.3984 15 -39.5503 16 -39.5508 17 -39.5795 18 -44.0326 E-fermi : -5.6848 XC(G=0): -2.6557 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1888 2.00000 2 -23.9449 2.00000 3 -23.5520 2.00000 4 -23.2637 2.00000 5 -14.0943 2.00000 6 -13.4035 2.00000 7 -12.5783 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-.146E+02 0.290E+02 0.872E+01 0.835E-03 -.169E-02 -.280E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66089 2.52781 4.88424 -0.029343 -0.072833 -0.032874 5.42826 4.99129 4.15244 0.050547 0.113105 -0.050360 2.94429 3.50332 6.76510 0.007584 0.111075 0.064738 2.86690 5.89557 5.65907 0.008644 0.007185 -0.067140 3.26361 2.29712 5.70507 -0.132430 0.012488 0.068127 5.92401 3.46065 4.43019 0.031679 0.145003 0.005461 2.54579 5.07390 7.04878 0.050254 -0.187976 0.080734 5.61727 6.62068 3.98776 -0.052386 -0.008915 0.025152 3.39659 1.05499 6.51044 0.020780 -0.043299 -0.035587 2.15244 2.19158 4.71477 0.034617 -0.005753 -0.001127 6.47968 2.90806 3.16557 0.004408 -0.062141 0.027014 6.92393 3.44876 5.53793 0.037180 0.019120 -0.041902 1.11452 5.17185 7.42556 -0.152996 0.004288 -0.011012 3.40682 5.55667 8.15857 0.050075 -0.011999 0.016213 4.32064 7.32810 4.19927 0.125295 -0.030969 -0.094608 6.09146 6.91424 2.60006 0.067743 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2.961 0.010 4.213 5 0.670 0.957 0.312 1.939 6 0.669 0.960 0.315 1.944 7 0.673 0.964 0.304 1.942 8 0.685 0.972 0.202 1.860 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.154 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.398 User time (sec): 161.422 System time (sec): 0.976 Elapsed time (sec): 162.563 Maximum memory used (kb): 894332. Average memory used (kb): N/A Minor page faults: 169394 Major page faults: 0 Voluntary context switches: 6151