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 07:50:43 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 0.475 0.234 0.492- 6 1.64 5 1.65 2 0.580 0.485 0.491- 8 1.64 6 1.64 3 0.285 0.352 0.648- 7 1.63 5 1.64 4 0.329 0.578 0.503- 7 1.66 8 1.73 5 0.328 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65 6 0.607 0.325 0.463- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.283 0.515 0.650- 14 1.49 13 1.50 3 1.63 4 1.66 8 0.489 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.73 9 0.336 0.108 0.663- 5 1.47 10 0.228 0.187 0.459- 5 1.48 11 0.649 0.312 0.321- 6 1.49 12 0.714 0.286 0.559- 6 1.49 13 0.146 0.547 0.702- 7 1.50 14 0.384 0.574 0.742- 7 1.49 15 0.389 0.810 0.524- 16 0.474 0.637 0.303- 8 1.49 17 0.592 0.718 0.491- 8 1.51 18 0.323 0.773 0.503- 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) 0.474552050 0.233580230 0.492061120 0.579501610 0.484633740 0.491402410 0.284637330 0.351783950 0.647970490 0.328633010 0.577854830 0.503041760 0.327586630 0.217295930 0.564709010 0.607065120 0.325091220 0.463468020 0.283375190 0.514958050 0.650046990 0.489324110 0.615166500 0.449677560 0.335858660 0.108389720 0.663451050 0.228181520 0.186739060 0.459410040 0.648650860 0.312327940 0.320685410 0.714043480 0.285549050 0.559030660 0.146115580 0.547144980 0.702053910 0.384368090 0.573612700 0.741840070 0.389037030 0.810050150 0.524441270 0.474030440 0.637353880 0.303432480 0.591917980 0.718021490 0.491000670 0.323207270 0.772964580 0.503335280 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) 0.47455205 0.23358023 0.49206112 0.57950161 0.48463374 0.49140241 0.28463733 0.35178395 0.64797049 0.32863301 0.57785483 0.50304176 0.32758663 0.21729593 0.56470901 0.60706512 0.32509122 0.46346802 0.28337519 0.51495805 0.65004699 0.48932411 0.61516650 0.44967756 0.33585866 0.10838972 0.66345105 0.22818152 0.18673906 0.45941004 0.64865086 0.31232794 0.32068541 0.71404348 0.28554905 0.55903066 0.14611558 0.54714498 0.70205391 0.38436809 0.57361270 0.74184007 0.38903703 0.81005015 0.52444127 0.47403044 0.63735388 0.30343248 0.59191798 0.71802149 0.49100067 0.32320727 0.77296458 0.50333528 position of ions in cartesian coordinates (Angst): 4.74552050 2.33580230 4.92061120 5.79501610 4.84633740 4.91402410 2.84637330 3.51783950 6.47970490 3.28633010 5.77854830 5.03041760 3.27586630 2.17295930 5.64709010 6.07065120 3.25091220 4.63468020 2.83375190 5.14958050 6.50046990 4.89324110 6.15166500 4.49677560 3.35858660 1.08389720 6.63451050 2.28181520 1.86739060 4.59410040 6.48650860 3.12327940 3.20685410 7.14043480 2.85549050 5.59030660 1.46115580 5.47144980 7.02053910 3.84368090 5.73612700 7.41840070 3.89037030 8.10050150 5.24441270 4.74030440 6.37353880 3.03432480 5.91917980 7.18021490 4.91000670 3.23207270 7.72964580 5.03335280 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4066 (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) : 0.3700486E+03 (-0.1435008E+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 = 1147.09238417 -Hartree energ DENC = -2939.80948338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43071783 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01069686 eigenvalues EBANDS = -270.37909232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.04864742 eV energy without entropy = 370.05934428 energy(sigma->0) = 370.05221304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3663662E+03 (-0.3542465E+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 = 1147.09238417 -Hartree energ DENC = -2939.80948338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43071783 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00226530 eigenvalues EBANDS = -636.75822092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.68248098 eV energy without entropy = 3.68021569 energy(sigma->0) = 3.68172589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9886412E+02 (-0.9849239E+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 = 1147.09238417 -Hartree energ DENC = -2939.80948338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43071783 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932064 eigenvalues EBANDS = -735.63940122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.18164398 eV energy without entropy = -95.20096462 energy(sigma->0) = -95.18808419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4820287E+01 (-0.4805015E+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 = 1147.09238417 -Hartree energ DENC = -2939.80948338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43071783 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03030608 eigenvalues EBANDS = -740.47067374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.00193106 eV energy without entropy = -100.03223713 energy(sigma->0) = -100.01203308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1015812E+00 (-0.1015276E+00) number of electron 49.9999967 magnetization augmentation part 2.6806740 magnetization Broyden mixing: rms(total) = 0.22416E+01 rms(broyden)= 0.22407E+01 rms(prec ) = 0.27429E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -2939.80948338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43071783 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02984775 eigenvalues EBANDS = -740.57179659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10351224 eV energy without entropy = -100.13335999 energy(sigma->0) = -100.11346149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8500777E+01 (-0.3003298E+01) number of electron 49.9999971 magnetization augmentation part 2.1127132 magnetization Broyden mixing: rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01 rms(prec ) = 0.13047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 1.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3040.34724475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11146834 PAW double counting = 3122.01386485 -3060.35513997 entropy T*S EENTRO = 0.01764469 eigenvalues EBANDS = -636.77086351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60273499 eV energy without entropy = -91.62037969 energy(sigma->0) = -91.60861656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8196964E+00 (-0.1723489E+00) number of electron 49.9999971 magnetization augmentation part 2.0237244 magnetization Broyden mixing: rms(total) = 0.47937E+00 rms(broyden)= 0.47930E+00 rms(prec ) = 0.58401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.1218 1.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3066.37575030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19446225 PAW double counting = 4786.53073442 -4724.97973900 entropy T*S EENTRO = 0.01516220 eigenvalues EBANDS = -611.89544348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78303855 eV energy without entropy = -90.79820075 energy(sigma->0) = -90.78809262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3712102E+00 (-0.5636573E-01) number of electron 49.9999971 magnetization augmentation part 2.0468860 magnetization Broyden mixing: rms(total) = 0.16538E+00 rms(broyden)= 0.16537E+00 rms(prec ) = 0.22593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.1802 1.1065 1.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3081.63465124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42087479 PAW double counting = 5510.86291020 -5449.30508066 entropy T*S EENTRO = 0.01388632 eigenvalues EBANDS = -597.49730315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41182838 eV energy without entropy = -90.42571470 energy(sigma->0) = -90.41645715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8661739E-01 (-0.1275153E-01) number of electron 49.9999971 magnetization augmentation part 2.0474039 magnetization Broyden mixing: rms(total) = 0.42833E-01 rms(broyden)= 0.42811E-01 rms(prec ) = 0.86449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.3881 1.0872 1.0872 1.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3097.87798857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42232948 PAW double counting = 5803.62221009 -5742.11996545 entropy T*S EENTRO = 0.01373694 eigenvalues EBANDS = -582.11306885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32521099 eV energy without entropy = -90.33894793 energy(sigma->0) = -90.32978997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9684978E-02 (-0.3588861E-02) number of electron 49.9999971 magnetization augmentation part 2.0387038 magnetization Broyden mixing: rms(total) = 0.28717E-01 rms(broyden)= 0.28707E-01 rms(prec ) = 0.54252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 2.4978 2.4978 0.9588 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3106.67752357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77079529 PAW double counting = 5824.25579367 -5762.76484108 entropy T*S EENTRO = 0.01386088 eigenvalues EBANDS = -573.64114657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31552601 eV energy without entropy = -90.32938689 energy(sigma->0) = -90.32014630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4212412E-02 (-0.1010203E-02) number of electron 49.9999971 magnetization augmentation part 2.0451023 magnetization Broyden mixing: rms(total) = 0.15502E-01 rms(broyden)= 0.15494E-01 rms(prec ) = 0.31179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 2.6890 1.9847 1.4628 0.9895 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3109.32082527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73524780 PAW double counting = 5743.55699897 -5682.02420630 entropy T*S EENTRO = 0.01390673 eigenvalues EBANDS = -571.00839570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31973842 eV energy without entropy = -90.33364515 energy(sigma->0) = -90.32437400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2115271E-02 (-0.2756148E-03) number of electron 49.9999971 magnetization augmentation part 2.0423334 magnetization Broyden mixing: rms(total) = 0.83685E-02 rms(broyden)= 0.83657E-02 rms(prec ) = 0.20244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7077 3.3081 2.5411 1.8772 1.1106 1.1106 0.9973 1.0091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3111.90745345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83902794 PAW double counting = 5770.28432623 -5708.75653002 entropy T*S EENTRO = 0.01392667 eigenvalues EBANDS = -568.52268642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32185369 eV energy without entropy = -90.33578036 energy(sigma->0) = -90.32649592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4089955E-02 (-0.1902290E-03) number of electron 49.9999971 magnetization augmentation part 2.0435441 magnetization Broyden mixing: rms(total) = 0.72352E-02 rms(broyden)= 0.72331E-02 rms(prec ) = 0.12140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6811 3.4563 2.3430 2.3430 0.9401 1.1248 1.1248 1.0585 1.0585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3113.60771359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83255063 PAW double counting = 5752.35848725 -5690.81715730 entropy T*S EENTRO = 0.01395098 eigenvalues EBANDS = -566.83359699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32594365 eV energy without entropy = -90.33989463 energy(sigma->0) = -90.33059398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2499085E-02 (-0.5942611E-04) number of electron 49.9999971 magnetization augmentation part 2.0425521 magnetization Broyden mixing: rms(total) = 0.28244E-02 rms(broyden)= 0.28215E-02 rms(prec ) = 0.65963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8381 5.0681 2.6643 2.2169 0.9225 1.2035 1.1227 1.1227 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.35948180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85289297 PAW double counting = 5761.91670644 -5700.37938897 entropy T*S EENTRO = 0.01394803 eigenvalues EBANDS = -566.10065477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32844273 eV energy without entropy = -90.34239076 energy(sigma->0) = -90.33309208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2563287E-02 (-0.3830190E-04) number of electron 49.9999971 magnetization augmentation part 2.0421316 magnetization Broyden mixing: rms(total) = 0.33677E-02 rms(broyden)= 0.33666E-02 rms(prec ) = 0.51064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8886 5.8932 2.7066 2.3549 1.7913 0.9288 0.9288 1.0993 1.0993 1.0417 1.0417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.77052998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85322206 PAW double counting = 5764.08253966 -5702.54641074 entropy T*S EENTRO = 0.01395227 eigenvalues EBANDS = -565.69131464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33100602 eV energy without entropy = -90.34495828 energy(sigma->0) = -90.33565677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.1473078E-02 (-0.1977696E-04) number of electron 49.9999971 magnetization augmentation part 2.0421156 magnetization Broyden mixing: rms(total) = 0.17875E-02 rms(broyden)= 0.17866E-02 rms(prec ) = 0.27826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0071 6.7569 3.1726 2.5697 1.9638 1.0927 1.0927 1.3033 1.1393 1.1393 0.9069 0.9409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.86302320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85148186 PAW double counting = 5765.15055572 -5703.61507470 entropy T*S EENTRO = 0.01395499 eigenvalues EBANDS = -565.59790913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33247910 eV energy without entropy = -90.34643408 energy(sigma->0) = -90.33713076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.8356151E-03 (-0.1578212E-04) number of electron 49.9999971 magnetization augmentation part 2.0427203 magnetization Broyden mixing: rms(total) = 0.16185E-02 rms(broyden)= 0.16175E-02 rms(prec ) = 0.20902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 7.1343 3.5785 2.5756 2.0730 1.6249 1.0539 1.0539 1.1280 1.1280 0.9226 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.72954799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84240966 PAW double counting = 5762.81111203 -5701.27427223 entropy T*S EENTRO = 0.01394988 eigenvalues EBANDS = -565.72450144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33331471 eV energy without entropy = -90.34726460 energy(sigma->0) = -90.33796467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2264651E-03 (-0.2468484E-05) number of electron 49.9999971 magnetization augmentation part 2.0426291 magnetization Broyden mixing: rms(total) = 0.77978E-03 rms(broyden)= 0.77963E-03 rms(prec ) = 0.10153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0448 7.4643 3.9305 2.5353 2.5353 1.6689 1.1227 1.1227 1.1424 1.1424 1.0747 1.0747 0.8972 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.72263386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84227363 PAW double counting = 5762.29861106 -5700.76187793 entropy T*S EENTRO = 0.01394948 eigenvalues EBANDS = -565.73139892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33354118 eV energy without entropy = -90.34749066 energy(sigma->0) = -90.33819101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1101818E-03 (-0.3175053E-05) number of electron 49.9999971 magnetization augmentation part 2.0424942 magnetization Broyden mixing: rms(total) = 0.59860E-03 rms(broyden)= 0.59784E-03 rms(prec ) = 0.77992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 7.5010 4.1531 2.5433 2.3646 1.6486 1.1507 1.1507 1.1800 1.1800 1.2074 1.2074 0.9224 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.71165337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84200823 PAW double counting = 5762.30260634 -5700.76578453 entropy T*S EENTRO = 0.01394849 eigenvalues EBANDS = -565.74231188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33365136 eV energy without entropy = -90.34759985 energy(sigma->0) = -90.33830085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2629012E-04 (-0.4849040E-06) number of electron 49.9999971 magnetization augmentation part 2.0425344 magnetization Broyden mixing: rms(total) = 0.23209E-03 rms(broyden)= 0.23189E-03 rms(prec ) = 0.31835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0164 7.8024 4.5351 2.6665 2.6665 1.7727 1.5050 1.1382 1.1382 1.1272 1.1272 1.0284 1.0284 0.9362 0.8871 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.70584137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84179562 PAW double counting = 5762.53829534 -5701.00144784 entropy T*S EENTRO = 0.01394774 eigenvalues EBANDS = -565.74796251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33367765 eV energy without entropy = -90.34762539 energy(sigma->0) = -90.33832690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1883331E-04 (-0.3961761E-06) number of electron 49.9999971 magnetization augmentation part 2.0425226 magnetization Broyden mixing: rms(total) = 0.14870E-03 rms(broyden)= 0.14846E-03 rms(prec ) = 0.20223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9823 7.8678 4.6605 2.8083 2.5719 1.7336 1.7336 1.1033 1.1033 1.1075 1.1075 1.1351 1.1351 0.9531 0.9531 0.9136 0.8296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.70851707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84206048 PAW double counting = 5762.59387137 -5701.05708174 entropy T*S EENTRO = 0.01394785 eigenvalues EBANDS = -565.74551273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33369648 eV energy without entropy = -90.34764433 energy(sigma->0) = -90.33834577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6249885E-05 (-0.7881718E-07) number of electron 49.9999971 magnetization augmentation part 2.0425226 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.09238417 -Hartree energ DENC = -3114.71411364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84237270 PAW double counting = 5762.69347871 -5701.15671710 entropy T*S EENTRO = 0.01394807 eigenvalues EBANDS = -565.74020683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33370273 eV energy without entropy = -90.34765081 energy(sigma->0) = -90.33835209 -------------------------------------------------------------------------------------------------------- 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 -79.7352 2 -79.6509 3 -79.7884 4 -79.5882 5 -93.1415 6 -93.0903 7 -93.1434 8 -93.3934 9 -39.6809 10 -39.7180 11 -39.6478 12 -39.5917 13 -39.7041 14 -39.5710 15 -40.5792 16 -39.7139 17 -39.7049 18 -40.8042 E-fermi : -5.6826 XC(G=0): -2.5614 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3196 2.00000 2 -23.8272 2.00000 3 -23.7052 2.00000 4 -23.1830 2.00000 5 -14.2086 2.00000 6 -13.1598 2.00000 7 -12.8777 2.00000 8 -11.0994 2.00000 9 -10.6572 2.00000 10 -9.8794 2.00000 11 -9.6369 2.00000 12 -9.3107 2.00000 13 -9.2077 2.00000 14 -8.8481 2.00000 15 -8.6607 2.00000 16 -8.3869 2.00000 17 -8.0871 2.00000 18 -7.6221 2.00000 19 -7.4477 2.00000 20 -7.1395 2.00000 21 -6.9455 2.00000 22 -6.4619 2.00000 23 -6.1866 2.00212 24 -6.1543 2.00426 25 -5.8415 1.97729 26 -0.0276 0.00000 27 0.2332 0.00000 28 0.4490 0.00000 29 0.5254 0.00000 30 0.7332 0.00000 31 1.1159 0.00000 32 1.3685 0.00000 33 1.4775 0.00000 34 1.5749 0.00000 35 1.6476 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3201 2.00000 2 -23.8275 2.00000 3 -23.7057 2.00000 4 -23.1836 2.00000 5 -14.2087 2.00000 6 -13.1600 2.00000 7 -12.8781 2.00000 8 -11.0999 2.00000 9 -10.6571 2.00000 10 -9.8785 2.00000 11 -9.6374 2.00000 12 -9.3107 2.00000 13 -9.2119 2.00000 14 -8.8485 2.00000 15 -8.6610 2.00000 16 -8.3864 2.00000 17 -8.0869 2.00000 18 -7.6229 2.00000 19 -7.4484 2.00000 20 -7.1409 2.00000 21 -6.9456 2.00000 22 -6.4628 2.00000 23 -6.1879 2.00205 24 -6.1537 2.00431 25 -5.8459 1.98828 26 -0.0105 0.00000 27 0.3032 0.00000 28 0.4370 0.00000 29 0.6923 0.00000 30 0.7295 0.00000 31 1.0247 0.00000 32 1.2780 0.00000 33 1.3721 0.00000 34 1.5455 0.00000 35 1.7286 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-204.95527 -0.02740 0.03588 -0.44570 Local -2139.49537 -3553.21363 -295.36765 60.14230 153.40763 919.85183 n-local 15.50794 14.59769 15.40775 2.06063 -1.52149 0.24611 augment 7.15752 6.89753 7.97157 -0.27181 0.15964 0.47782 Kinetic 739.77620 735.15560 765.99674 -5.19693 1.88087 15.92846 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.8096777 1.6613649 -2.9424973 -2.5529687 0.6012720 1.5152056 in kB -10.9103112 2.6618011 -4.7144024 -4.0903086 0.9633443 2.4276280 external PRESSURE = -4.3209709 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-0.072039 3.28633 5.77855 5.03042 0.960087 -0.250955 -0.216541 3.27587 2.17296 5.64709 0.267142 -0.069705 -0.050882 6.07065 3.25091 4.63468 0.297966 0.130858 0.028158 2.83375 5.14958 6.50047 0.062718 0.322609 0.272961 4.89324 6.15167 4.49678 -0.434973 -0.433629 -0.138427 3.35859 1.08390 6.63451 0.028162 -0.213101 0.148034 2.28182 1.86739 4.59410 -0.108400 0.052455 -0.101600 6.48651 3.12328 3.20685 -0.065490 -0.168672 0.067992 7.14043 2.85549 5.59031 0.012204 -0.070728 -0.075634 1.46116 5.47145 7.02054 0.173577 0.227216 -0.490868 3.84368 5.73613 7.41840 0.075436 -0.200239 0.315898 3.89037 8.10050 5.24441 -0.796101 0.303796 -0.244852 4.74030 6.37354 3.03432 -0.201154 -0.145614 -0.025319 5.91918 7.18021 4.91001 -0.837584 0.187891 0.454077 3.23207 7.72965 5.03335 0.756816 0.980589 0.241257 ----------------------------------------------------------------------------------- total drift: 0.012667 -0.004624 -0.006717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3337027329 eV energy without entropy= -90.3476508070 energy(sigma->0) = -90.33835209 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.217 2 1.239 2.973 0.005 4.218 3 1.237 2.979 0.005 4.221 4 1.247 2.926 0.006 4.178 5 0.673 0.961 0.309 1.943 6 0.673 0.959 0.310 1.942 7 0.672 0.959 0.304 1.935 8 0.671 0.917 0.273 1.861 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.150 14 0.154 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.149 18 0.149 0.001 0.000 0.150 -------------------------------------------------- tot 9.17 15.66 1.22 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.069 User time (sec): 157.793 System time (sec): 1.276 Elapsed time (sec): 159.322 Maximum memory used (kb): 888024. Average memory used (kb): N/A Minor page faults: 179574 Major page faults: 0 Voluntary context switches: 4131