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 08:38:26 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 0.458 0.265 0.490- 6 1.64 5 1.64 2 0.532 0.492 0.366- 6 1.64 8 1.65 3 0.312 0.356 0.699- 5 1.64 7 1.65 4 0.258 0.609 0.606- 18 0.97 7 1.65 5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.345 0.110 0.654- 5 1.48 10 0.206 0.240 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.377 0.536- 6 1.49 13 0.098 0.487 0.748- 7 1.48 14 0.312 0.554 0.854- 7 1.49 15 0.436 0.720 0.312- 8 1.49 16 0.673 0.682 0.262- 8 1.49 17 0.600 0.708 0.492- 8 1.50 18 0.341 0.659 0.595- 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) 0.458126960 0.264609900 0.489671460 0.532041110 0.491912060 0.366186260 0.311842970 0.356405020 0.699020700 0.258423140 0.609125440 0.606432310 0.326765670 0.240252740 0.584216940 0.583848980 0.349055640 0.427990230 0.243996860 0.503015850 0.731990490 0.561566590 0.653921580 0.357185130 0.344513920 0.110333050 0.653841110 0.206061810 0.239546060 0.497475460 0.642126410 0.268286220 0.318109580 0.682223880 0.376840280 0.536255430 0.097872990 0.486628500 0.748469250 0.311580680 0.553850160 0.854381150 0.435802710 0.720067160 0.311658030 0.672527080 0.681637000 0.261651140 0.600154980 0.707627090 0.491541050 0.340609580 0.659404380 0.594982200 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) 0.45812696 0.26460990 0.48967146 0.53204111 0.49191206 0.36618626 0.31184297 0.35640502 0.69902070 0.25842314 0.60912544 0.60643231 0.32676567 0.24025274 0.58421694 0.58384898 0.34905564 0.42799023 0.24399686 0.50301585 0.73199049 0.56156659 0.65392158 0.35718513 0.34451392 0.11033305 0.65384111 0.20606181 0.23954606 0.49747546 0.64212641 0.26828622 0.31810958 0.68222388 0.37684028 0.53625543 0.09787299 0.48662850 0.74846925 0.31158068 0.55385016 0.85438115 0.43580271 0.72006716 0.31165803 0.67252708 0.68163700 0.26165114 0.60015498 0.70762709 0.49154105 0.34060958 0.65940438 0.59498220 position of ions in cartesian coordinates (Angst): 4.58126960 2.64609900 4.89671460 5.32041110 4.91912060 3.66186260 3.11842970 3.56405020 6.99020700 2.58423140 6.09125440 6.06432310 3.26765670 2.40252740 5.84216940 5.83848980 3.49055640 4.27990230 2.43996860 5.03015850 7.31990490 5.61566590 6.53921580 3.57185130 3.44513920 1.10333050 6.53841110 2.06061810 2.39546060 4.97475460 6.42126410 2.68286220 3.18109580 6.82223880 3.76840280 5.36255430 0.97872990 4.86628500 7.48469250 3.11580680 5.53850160 8.54381150 4.35802710 7.20067160 3.11658030 6.72527080 6.81637000 2.61651140 6.00154980 7.07627090 4.91541050 3.40609580 6.59404380 5.94982200 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1344 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 : 624 total energy-change (2. order) : 0.3664772E+03 (-0.1429947E+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 = 839.46626374 -Hartree energ DENC = -2633.51190925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83773309 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00408478 eigenvalues EBANDS = -272.03558344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.47723736 eV energy without entropy = 366.48132214 energy(sigma->0) = 366.47859895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3661872E+03 (-0.3555288E+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 = 839.46626374 -Hartree energ DENC = -2633.51190925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83773309 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00353582 eigenvalues EBANDS = -638.23035539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.29008600 eV energy without entropy = 0.28655018 energy(sigma->0) = 0.28890740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9594169E+02 (-0.9561198E+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 = 839.46626374 -Hartree energ DENC = -2633.51190925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83773309 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02220599 eigenvalues EBANDS = -734.19071544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65160388 eV energy without entropy = -95.67380986 energy(sigma->0) = -95.65900587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4616582E+01 (-0.4606308E+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 = 839.46626374 -Hartree energ DENC = -2633.51190925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83773309 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02800204 eigenvalues EBANDS = -738.81309330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26818568 eV energy without entropy = -100.29618772 energy(sigma->0) = -100.27751969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9194670E-01 (-0.9191414E-01) number of electron 50.0000031 magnetization augmentation part 2.6715138 magnetization Broyden mixing: rms(total) = 0.22261E+01 rms(broyden)= 0.22251E+01 rms(prec ) = 0.27376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2633.51190925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83773309 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02768774 eigenvalues EBANDS = -738.90472570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36013238 eV energy without entropy = -100.38782012 energy(sigma->0) = -100.36936163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8675721E+01 (-0.3091323E+01) number of electron 50.0000027 magnetization augmentation part 2.1093744 magnetization Broyden mixing: rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01 rms(prec ) = 0.13076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2736.78588198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62505391 PAW double counting = 3110.77978188 -3049.19862742 entropy T*S EENTRO = 0.02334838 eigenvalues EBANDS = -632.22950157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68441186 eV energy without entropy = -91.70776024 energy(sigma->0) = -91.69219465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8282111E+00 (-0.1821688E+00) number of electron 50.0000026 magnetization augmentation part 2.0214475 magnetization Broyden mixing: rms(total) = 0.48478E+00 rms(broyden)= 0.48471E+00 rms(prec ) = 0.59085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 1.1415 1.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2763.17692676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73469153 PAW double counting = 4752.49515286 -4691.02667966 entropy T*S EENTRO = 0.02142457 eigenvalues EBANDS = -607.00527821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85620073 eV energy without entropy = -90.87762530 energy(sigma->0) = -90.86334226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3811899E+00 (-0.5577242E-01) number of electron 50.0000026 magnetization augmentation part 2.0448254 magnetization Broyden mixing: rms(total) = 0.16911E+00 rms(broyden)= 0.16909E+00 rms(prec ) = 0.22923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2005 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2778.01918840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97107320 PAW double counting = 5466.56502484 -5405.09772881 entropy T*S EENTRO = 0.02078262 eigenvalues EBANDS = -593.01638918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47501079 eV energy without entropy = -90.49579341 energy(sigma->0) = -90.48193833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8459386E-01 (-0.1346203E-01) number of electron 50.0000026 magnetization augmentation part 2.0482155 magnetization Broyden mixing: rms(total) = 0.42731E-01 rms(broyden)= 0.42708E-01 rms(prec ) = 0.84183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.4074 1.1062 1.1062 1.5436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2793.95442724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00732882 PAW double counting = 5779.21863625 -5717.80703273 entropy T*S EENTRO = 0.02044058 eigenvalues EBANDS = -577.97677756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39041693 eV energy without entropy = -90.41085751 energy(sigma->0) = -90.39723046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4501959E-02 (-0.4870619E-02) number of electron 50.0000026 magnetization augmentation part 2.0374328 magnetization Broyden mixing: rms(total) = 0.32822E-01 rms(broyden)= 0.32808E-01 rms(prec ) = 0.54260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.2551 2.2551 0.9187 1.1230 1.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2802.76737470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38619076 PAW double counting = 5820.28920244 -5758.89243334 entropy T*S EENTRO = 0.02011532 eigenvalues EBANDS = -569.52303039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38591497 eV energy without entropy = -90.40603029 energy(sigma->0) = -90.39262008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3761210E-02 (-0.7726830E-03) number of electron 50.0000026 magnetization augmentation part 2.0406047 magnetization Broyden mixing: rms(total) = 0.11853E-01 rms(broyden)= 0.11851E-01 rms(prec ) = 0.30876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.6527 2.0511 1.0753 1.0753 1.2039 1.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2803.20506896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30831179 PAW double counting = 5762.85073527 -5701.41914834 entropy T*S EENTRO = 0.01985331 eigenvalues EBANDS = -569.04577419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38967618 eV energy without entropy = -90.40952949 energy(sigma->0) = -90.39629395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3100291E-02 (-0.6721439E-03) number of electron 50.0000026 magnetization augmentation part 2.0444288 magnetization Broyden mixing: rms(total) = 0.13625E-01 rms(broyden)= 0.13617E-01 rms(prec ) = 0.23838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.6354 2.6354 0.9766 1.1442 1.1442 1.0310 1.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2805.63108498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38212026 PAW double counting = 5763.52636340 -5702.08320807 entropy T*S EENTRO = 0.01948876 eigenvalues EBANDS = -566.70787079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39277647 eV energy without entropy = -90.41226523 energy(sigma->0) = -90.39927273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2532566E-02 (-0.1962824E-03) number of electron 50.0000026 magnetization augmentation part 2.0422025 magnetization Broyden mixing: rms(total) = 0.80262E-02 rms(broyden)= 0.80239E-02 rms(prec ) = 0.14952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 3.3177 2.5262 2.0158 0.9328 1.0815 1.0815 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2806.66512545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38145695 PAW double counting = 5748.68415915 -5687.23942196 entropy T*S EENTRO = 0.01949274 eigenvalues EBANDS = -565.67728541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39530904 eV energy without entropy = -90.41480178 energy(sigma->0) = -90.40180662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3107483E-02 (-0.1330929E-03) number of electron 50.0000026 magnetization augmentation part 2.0408955 magnetization Broyden mixing: rms(total) = 0.70848E-02 rms(broyden)= 0.70824E-02 rms(prec ) = 0.10309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 4.2355 2.4278 2.4278 1.1589 1.1589 1.0670 0.8963 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.14370155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42224163 PAW double counting = 5759.60876681 -5698.16400446 entropy T*S EENTRO = 0.01935068 eigenvalues EBANDS = -564.24248458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39841652 eV energy without entropy = -90.41776720 energy(sigma->0) = -90.40486675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1743764E-02 (-0.2906184E-04) number of electron 50.0000026 magnetization augmentation part 2.0401915 magnetization Broyden mixing: rms(total) = 0.53535E-02 rms(broyden)= 0.53528E-02 rms(prec ) = 0.76244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7811 5.1455 2.6485 2.4142 1.4692 1.0590 1.0590 1.0859 1.0859 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.61993633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43350156 PAW double counting = 5761.29781593 -5699.85494795 entropy T*S EENTRO = 0.01925951 eigenvalues EBANDS = -563.77726794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40016029 eV energy without entropy = -90.41941979 energy(sigma->0) = -90.40658012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1483523E-02 (-0.1039312E-03) number of electron 50.0000026 magnetization augmentation part 2.0424667 magnetization Broyden mixing: rms(total) = 0.39153E-02 rms(broyden)= 0.39096E-02 rms(prec ) = 0.53316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8358 5.9475 2.8101 2.5378 1.7897 1.0246 1.0246 1.1277 1.1277 0.9591 0.9591 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.50740029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41516874 PAW double counting = 5754.37906537 -5692.93174015 entropy T*S EENTRO = 0.01922433 eigenvalues EBANDS = -563.87737675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40164381 eV energy without entropy = -90.42086814 energy(sigma->0) = -90.40805192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5763412E-03 (-0.1213202E-04) number of electron 50.0000026 magnetization augmentation part 2.0422516 magnetization Broyden mixing: rms(total) = 0.28815E-02 rms(broyden)= 0.28813E-02 rms(prec ) = 0.36225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8233 6.1776 2.9127 2.3736 2.1078 1.0580 1.0580 1.1742 1.1742 1.0011 1.0011 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.56492542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41539170 PAW double counting = 5756.33365434 -5694.88754108 entropy T*S EENTRO = 0.01925819 eigenvalues EBANDS = -563.81947282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40222015 eV energy without entropy = -90.42147834 energy(sigma->0) = -90.40863955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3377410E-03 (-0.1199515E-04) number of electron 50.0000026 magnetization augmentation part 2.0419776 magnetization Broyden mixing: rms(total) = 0.86396E-03 rms(broyden)= 0.86155E-03 rms(prec ) = 0.12383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9487 7.1385 3.5696 2.5320 2.2600 1.5817 1.0730 1.0730 1.1638 1.1638 0.9929 0.9929 0.8960 0.8960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.52728091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41226524 PAW double counting = 5757.66758873 -5696.22123289 entropy T*S EENTRO = 0.01925049 eigenvalues EBANDS = -563.85456349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40255789 eV energy without entropy = -90.42180838 energy(sigma->0) = -90.40897472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.1667051E-03 (-0.2917975E-05) number of electron 50.0000026 magnetization augmentation part 2.0416635 magnetization Broyden mixing: rms(total) = 0.60592E-03 rms(broyden)= 0.60523E-03 rms(prec ) = 0.79260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9243 7.2664 3.9181 2.6392 2.2395 1.7210 1.0676 1.0676 1.1089 1.1089 1.0823 1.0823 0.9490 0.8443 0.8443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.56573985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41493987 PAW double counting = 5760.00408738 -5698.55841399 entropy T*S EENTRO = 0.01924198 eigenvalues EBANDS = -563.81825492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40272460 eV energy without entropy = -90.42196658 energy(sigma->0) = -90.40913859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3832811E-04 (-0.4507811E-06) number of electron 50.0000026 magnetization augmentation part 2.0416121 magnetization Broyden mixing: rms(total) = 0.63591E-03 rms(broyden)= 0.63585E-03 rms(prec ) = 0.79554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 7.4921 4.2307 2.5624 2.5624 1.7799 1.7799 1.0837 1.0837 1.1846 1.1846 1.0569 1.0569 0.9479 0.8553 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.55940466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41472781 PAW double counting = 5759.70669192 -5698.26097686 entropy T*S EENTRO = 0.01925432 eigenvalues EBANDS = -563.82447038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40276293 eV energy without entropy = -90.42201724 energy(sigma->0) = -90.40918103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4600059E-04 (-0.1025330E-05) number of electron 50.0000026 magnetization augmentation part 2.0416637 magnetization Broyden mixing: rms(total) = 0.32993E-03 rms(broyden)= 0.32972E-03 rms(prec ) = 0.42218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9593 7.6006 4.4781 2.8607 2.8607 1.9834 1.6507 1.0743 1.0743 1.0711 1.0711 1.0860 1.0860 0.9204 0.8627 0.8340 0.8340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.53422423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41366834 PAW double counting = 5758.10348348 -5696.65751269 entropy T*S EENTRO = 0.01926173 eigenvalues EBANDS = -563.84890048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40280893 eV energy without entropy = -90.42207065 energy(sigma->0) = -90.40922950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4031591E-05 (-0.4690262E-06) number of electron 50.0000026 magnetization augmentation part 2.0416637 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.46626374 -Hartree energ DENC = -2808.53458543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41373614 PAW double counting = 5758.16321158 -5696.71718451 entropy T*S EENTRO = 0.01925060 eigenvalues EBANDS = -563.84865627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40281296 eV energy without entropy = -90.42206356 energy(sigma->0) = -90.40922983 -------------------------------------------------------------------------------------------------------- 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 -79.7131 2 -79.7108 3 -79.6157 4 -79.6570 5 -93.0737 6 -93.1197 7 -92.9475 8 -92.8659 9 -39.6341 10 -39.6142 11 -39.6618 12 -39.6599 13 -39.5882 14 -39.6308 15 -39.8090 16 -39.8233 17 -39.8698 18 -43.9966 E-fermi : -5.8047 XC(G=0): -2.6735 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2201 2.00000 2 -24.0278 2.00000 3 -23.6799 2.00000 4 -23.3518 2.00000 5 -14.1202 2.00000 6 -13.3628 2.00000 7 -12.6584 2.00000 8 -11.6404 2.00000 9 -10.5697 2.00000 10 -9.7216 2.00000 11 -9.4729 2.00000 12 -9.2771 2.00000 13 -9.0242 2.00000 14 -8.6489 2.00000 15 -8.4471 2.00000 16 -8.2058 2.00000 17 -7.9586 2.00000 18 -7.6703 2.00000 19 -7.1674 2.00000 20 -6.8299 2.00000 21 -6.7455 2.00000 22 -6.5518 2.00000 23 -6.4333 2.00008 24 -6.1653 2.02865 25 -5.9600 1.96738 26 -0.1237 0.00000 27 0.0853 0.00000 28 0.5206 0.00000 29 0.6023 0.00000 30 0.7197 0.00000 31 1.1121 0.00000 32 1.4009 0.00000 33 1.4830 0.00000 34 1.5490 0.00000 35 1.7156 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2206 2.00000 2 -24.0283 2.00000 3 -23.6805 2.00000 4 -23.3523 2.00000 5 -14.1204 2.00000 6 -13.3632 2.00000 7 -12.6589 2.00000 8 -11.6408 2.00000 9 -10.5694 2.00000 10 -9.7213 2.00000 11 -9.4754 2.00000 12 -9.2774 2.00000 13 -9.0238 2.00000 14 -8.6494 2.00000 15 -8.4473 2.00000 16 -8.2052 2.00000 17 -7.9594 2.00000 18 -7.6712 2.00000 19 -7.1699 2.00000 20 -6.8313 2.00000 21 -6.7461 2.00000 22 -6.5526 2.00000 23 -6.4363 2.00008 24 -6.1587 2.03125 25 -5.9664 1.98418 26 -0.0854 0.00000 27 0.1556 0.00000 28 0.5503 0.00000 29 0.6321 0.00000 30 0.7677 0.00000 31 0.8814 0.00000 32 1.2564 0.00000 33 1.4336 0.00000 34 1.6197 0.00000 35 1.7104 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.364E+02 0.155E+03 0.538E+02 0.374E+02 -.167E+03 -.603E+02 -.911E+00 0.122E+02 0.654E+01 -.737E-04 -.689E-03 0.560E-03 -.129E+02 -.429E+02 0.124E+03 -.328E+01 0.389E+02 -.135E+03 0.162E+02 0.405E+01 0.107E+02 0.569E-03 0.556E-03 -.254E-03 0.170E+02 0.716E+02 -.162E+03 -.691E+01 -.768E+02 0.178E+03 -.100E+02 0.537E+01 -.163E+02 0.166E-03 -.674E-03 0.977E-03 0.108E+03 -.149E+03 0.515E+02 -.140E+03 0.149E+03 -.714E+02 0.322E+02 -.143E+00 0.199E+02 -.688E-03 0.933E-03 -.207E-03 0.920E+02 0.146E+03 -.879E-01 -.948E+02 -.148E+03 -.926E-01 0.278E+01 0.253E+01 0.175E+00 -.107E-02 -.383E-04 0.155E-02 -.155E+03 0.640E+02 0.305E+02 0.159E+03 -.648E+02 -.305E+02 -.393E+01 0.708E+00 -.151E-01 0.143E-02 -.442E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4028129573 eV energy without entropy= -90.4220635614 energy(sigma->0) = -90.40922983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.222 2 1.235 2.973 0.005 4.213 3 1.237 2.972 0.005 4.214 4 1.245 2.947 0.010 4.202 5 0.671 0.961 0.311 1.943 6 0.670 0.961 0.312 1.943 7 0.676 0.964 0.301 1.941 8 0.687 0.979 0.203 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 156.966 User time (sec): 156.150 System time (sec): 0.816 Elapsed time (sec): 157.087 Maximum memory used (kb): 891216. Average memory used (kb): N/A Minor page faults: 111759 Major page faults: 0 Voluntary context switches: 2903