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 07:42:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.255 0.491- 5 1.64 6 1.64 2 0.576 0.504 0.513- 8 1.65 6 1.66 3 0.268 0.365 0.628- 5 1.63 7 1.65 4 0.170 0.603 0.529- 18 0.99 7 1.67 5 0.326 0.229 0.559- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.607 0.346 0.471- 12 1.49 11 1.50 1 1.64 2 1.66 7 0.236 0.524 0.660- 13 1.49 14 1.49 3 1.65 4 1.67 8 0.573 0.657 0.452- 15 1.49 16 1.51 17 1.52 2 1.65 9 0.339 0.124 0.665- 5 1.49 10 0.233 0.183 0.452- 5 1.49 11 0.648 0.339 0.327- 6 1.50 12 0.714 0.292 0.559- 6 1.49 13 0.137 0.528 0.771- 7 1.49 14 0.364 0.592 0.692- 7 1.49 15 0.506 0.745 0.552- 8 1.49 16 0.490 0.654 0.326- 8 1.51 17 0.713 0.708 0.423- 8 1.52 18 0.238 0.624 0.460- 4 0.99 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472337100 0.255190130 0.491143620 0.576221190 0.503684980 0.513120940 0.268267080 0.364956700 0.627880650 0.169691580 0.603335030 0.528918180 0.325705530 0.229174420 0.559446460 0.607322080 0.346257050 0.470682950 0.235705990 0.523979820 0.659771220 0.573279510 0.657063510 0.452253010 0.338517600 0.124279870 0.664706170 0.232938510 0.182708060 0.452112060 0.647743220 0.338755740 0.326795980 0.713747130 0.292406070 0.559323880 0.136707580 0.528366640 0.771122930 0.364471490 0.592443270 0.692454950 0.506232370 0.744842400 0.552268430 0.490232980 0.653512310 0.326119410 0.712939440 0.708016570 0.422919100 0.238025620 0.623545490 0.460018280 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) 0.47233710 0.25519013 0.49114362 0.57622119 0.50368498 0.51312094 0.26826708 0.36495670 0.62788065 0.16969158 0.60333503 0.52891818 0.32570553 0.22917442 0.55944646 0.60732208 0.34625705 0.47068295 0.23570599 0.52397982 0.65977122 0.57327951 0.65706351 0.45225301 0.33851760 0.12427987 0.66470617 0.23293851 0.18270806 0.45211206 0.64774322 0.33875574 0.32679598 0.71374713 0.29240607 0.55932388 0.13670758 0.52836664 0.77112293 0.36447149 0.59244327 0.69245495 0.50623237 0.74484240 0.55226843 0.49023298 0.65351231 0.32611941 0.71293944 0.70801657 0.42291910 0.23802562 0.62354549 0.46001828 position of ions in cartesian coordinates (Angst): 4.72337100 2.55190130 4.91143620 5.76221190 5.03684980 5.13120940 2.68267080 3.64956700 6.27880650 1.69691580 6.03335030 5.28918180 3.25705530 2.29174420 5.59446460 6.07322080 3.46257050 4.70682950 2.35705990 5.23979820 6.59771220 5.73279510 6.57063510 4.52253010 3.38517600 1.24279870 6.64706170 2.32938510 1.82708060 4.52112060 6.47743220 3.38755740 3.26795980 7.13747130 2.92406070 5.59323880 1.36707580 5.28366640 7.71122930 3.64471490 5.92443270 6.92454950 5.06232370 7.44842400 5.52268430 4.90232980 6.53512310 3.26119410 7.12939440 7.08016570 4.22919100 2.38025620 6.23545490 4.60018280 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4062 (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) : 0.3663844E+03 (-0.1428963E+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 = 901.88316024 -Hartree energ DENC = -2699.22517293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77229162 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00704903 eigenvalues EBANDS = -268.77772604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.38441991 eV energy without entropy = 366.37737088 energy(sigma->0) = 366.38207023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3625870E+03 (-0.3479131E+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 = 901.88316024 -Hartree energ DENC = -2699.22517293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77229162 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00338207 eigenvalues EBANDS = -631.36108072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.79739827 eV energy without entropy = 3.79401620 energy(sigma->0) = 3.79627092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9914586E+02 (-0.9879634E+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 = 901.88316024 -Hartree energ DENC = -2699.22517293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77229162 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01661817 eigenvalues EBANDS = -730.52017195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.34845686 eV energy without entropy = -95.36507503 energy(sigma->0) = -95.35399625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4631049E+01 (-0.4619002E+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 = 901.88316024 -Hartree energ DENC = -2699.22517293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77229162 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02187533 eigenvalues EBANDS = -735.15647787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.97950562 eV energy without entropy = -100.00138094 energy(sigma->0) = -99.98679739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9112949E-01 (-0.9108266E-01) number of electron 49.9999950 magnetization augmentation part 2.6632343 magnetization Broyden mixing: rms(total) = 0.22022E+01 rms(broyden)= 0.22011E+01 rms(prec ) = 0.27117E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2699.22517293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77229162 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02149864 eigenvalues EBANDS = -735.24723067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07063511 eV energy without entropy = -100.09213375 energy(sigma->0) = -100.07780132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8513114E+01 (-0.3098994E+01) number of electron 49.9999956 magnetization augmentation part 2.0967340 magnetization Broyden mixing: rms(total) = 0.11593E+01 rms(broyden)= 0.11589E+01 rms(prec ) = 0.12921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2801.25451396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47992554 PAW double counting = 3081.05392694 -3019.43937764 entropy T*S EENTRO = 0.02808838 eigenvalues EBANDS = -629.94388196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55752127 eV energy without entropy = -91.58560966 energy(sigma->0) = -91.56688407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7968553E+00 (-0.1754482E+00) number of electron 49.9999957 magnetization augmentation part 2.0138682 magnetization Broyden mixing: rms(total) = 0.48117E+00 rms(broyden)= 0.48110E+00 rms(prec ) = 0.58679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1362 1.3821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2826.45164872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.50046133 PAW double counting = 4653.29293141 -4591.76237826 entropy T*S EENTRO = 0.02346901 eigenvalues EBANDS = -605.88181219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76066598 eV energy without entropy = -90.78413499 energy(sigma->0) = -90.76848899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3727043E+00 (-0.5437689E-01) number of electron 49.9999957 magnetization augmentation part 2.0366387 magnetization Broyden mixing: rms(total) = 0.16688E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.22783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.2005 1.0976 1.0976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2841.38390251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72569955 PAW double counting = 5354.71513714 -5293.18721859 entropy T*S EENTRO = 0.01906685 eigenvalues EBANDS = -591.79505555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38796167 eV energy without entropy = -90.40702852 energy(sigma->0) = -90.39431729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8575029E-01 (-0.1307368E-01) number of electron 49.9999957 magnetization augmentation part 2.0391432 magnetization Broyden mixing: rms(total) = 0.42922E-01 rms(broyden)= 0.42899E-01 rms(prec ) = 0.85447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 2.3821 1.1013 1.1013 1.5034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2857.28885137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74498508 PAW double counting = 5656.57706054 -5595.10810525 entropy T*S EENTRO = 0.01852126 eigenvalues EBANDS = -576.76413307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30221138 eV energy without entropy = -90.32073263 energy(sigma->0) = -90.30838513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6633646E-02 (-0.4338181E-02) number of electron 49.9999957 magnetization augmentation part 2.0288951 magnetization Broyden mixing: rms(total) = 0.31339E-01 rms(broyden)= 0.31322E-01 rms(prec ) = 0.54970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 2.2854 2.2854 0.9524 1.1462 1.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2865.75646140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10062209 PAW double counting = 5689.89076461 -5628.43562341 entropy T*S EENTRO = 0.01927073 eigenvalues EBANDS = -568.63246179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29557773 eV energy without entropy = -90.31484846 energy(sigma->0) = -90.30200131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3747785E-02 (-0.8076379E-03) number of electron 49.9999957 magnetization augmentation part 2.0330215 magnetization Broyden mixing: rms(total) = 0.11997E-01 rms(broyden)= 0.11992E-01 rms(prec ) = 0.32371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 2.6418 2.0023 1.0000 1.2662 1.2083 1.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2866.72782683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03557247 PAW double counting = 5630.60219885 -5569.10980198 entropy T*S EENTRO = 0.02053163 eigenvalues EBANDS = -567.63831109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29932552 eV energy without entropy = -90.31985715 energy(sigma->0) = -90.30616939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2211048E-02 (-0.5861496E-03) number of electron 49.9999957 magnetization augmentation part 2.0353057 magnetization Broyden mixing: rms(total) = 0.13032E-01 rms(broyden)= 0.13022E-01 rms(prec ) = 0.25169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 2.6290 2.4898 1.0939 1.0939 0.9085 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2869.48402317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12766867 PAW double counting = 5638.06926911 -5576.57058182 entropy T*S EENTRO = 0.02216649 eigenvalues EBANDS = -564.98434727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30153656 eV energy without entropy = -90.32370305 energy(sigma->0) = -90.30892539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.2224306E-02 (-0.1777997E-03) number of electron 49.9999957 magnetization augmentation part 2.0334128 magnetization Broyden mixing: rms(total) = 0.92849E-02 rms(broyden)= 0.92732E-02 rms(prec ) = 0.19347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 2.5958 2.5958 1.7375 0.9655 1.1109 1.1109 1.0554 1.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2870.54182724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12712921 PAW double counting = 5624.70131531 -5563.20066645 entropy T*S EENTRO = 0.02445072 eigenvalues EBANDS = -563.93247386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30376087 eV energy without entropy = -90.32821159 energy(sigma->0) = -90.31191111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2241054E-02 (-0.1128229E-03) number of electron 49.9999957 magnetization augmentation part 2.0324742 magnetization Broyden mixing: rms(total) = 0.86166E-02 rms(broyden)= 0.86029E-02 rms(prec ) = 0.17049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.6958 2.3429 2.3429 1.0392 1.0392 1.1945 1.1945 1.0152 0.7699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2871.63143137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14968572 PAW double counting = 5631.14368809 -5569.64268539 entropy T*S EENTRO = 0.02669327 eigenvalues EBANDS = -562.87026367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30600192 eV energy without entropy = -90.33269519 energy(sigma->0) = -90.31489968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1444063E-02 (-0.1439476E-03) number of electron 49.9999957 magnetization augmentation part 2.0320114 magnetization Broyden mixing: rms(total) = 0.53463E-02 rms(broyden)= 0.53341E-02 rms(prec ) = 0.96287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 4.1204 2.5776 2.2848 1.5588 1.0161 1.0161 1.0882 1.0882 0.8404 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.08116348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15801516 PAW double counting = 5633.02727677 -5571.52741067 entropy T*S EENTRO = 0.02637152 eigenvalues EBANDS = -562.42884672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30744599 eV energy without entropy = -90.33381750 energy(sigma->0) = -90.31623649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1341088E-02 (-0.5916618E-04) number of electron 49.9999957 magnetization augmentation part 2.0326338 magnetization Broyden mixing: rms(total) = 0.89125E-02 rms(broyden)= 0.89028E-02 rms(prec ) = 0.12727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6164 4.2004 2.4931 2.4931 1.2156 1.2156 1.0556 0.9053 1.0417 1.0417 1.0589 1.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.52022367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15836895 PAW double counting = 5630.64550771 -5569.14368510 entropy T*S EENTRO = 0.02580270 eigenvalues EBANDS = -561.99286910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30878707 eV energy without entropy = -90.33458978 energy(sigma->0) = -90.31738798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1160369E-03 (-0.2228405E-04) number of electron 49.9999957 magnetization augmentation part 2.0321204 magnetization Broyden mixing: rms(total) = 0.39636E-02 rms(broyden)= 0.39449E-02 rms(prec ) = 0.68004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 4.6084 2.4891 2.4891 1.5330 1.1234 1.1234 0.9210 1.0941 1.0941 1.0317 1.0317 0.5635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.72685655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16744479 PAW double counting = 5633.62127761 -5572.12109379 entropy T*S EENTRO = 0.02653839 eigenvalues EBANDS = -561.79452500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30890311 eV energy without entropy = -90.33544150 energy(sigma->0) = -90.31774924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1197761E-02 (-0.4724053E-04) number of electron 49.9999957 magnetization augmentation part 2.0324375 magnetization Broyden mixing: rms(total) = 0.34789E-02 rms(broyden)= 0.34764E-02 rms(prec ) = 0.52847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6378 5.3024 2.7935 2.1093 2.0446 0.9781 0.9781 1.1621 1.1621 1.0699 1.0699 1.0291 0.9271 0.6659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.69527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15706694 PAW double counting = 5630.36313425 -5568.86184623 entropy T*S EENTRO = 0.02641598 eigenvalues EBANDS = -561.81790954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31010087 eV energy without entropy = -90.33651685 energy(sigma->0) = -90.31890620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3612920E-03 (-0.2182584E-04) number of electron 49.9999957 magnetization augmentation part 2.0336282 magnetization Broyden mixing: rms(total) = 0.32354E-02 rms(broyden)= 0.32332E-02 rms(prec ) = 0.43275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7335 5.8797 3.2716 2.6299 1.7996 1.7996 0.9800 0.9800 1.1377 1.1377 1.1250 1.1250 0.9162 0.8664 0.6210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.60943637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14891644 PAW double counting = 5628.69115775 -5567.18746225 entropy T*S EENTRO = 0.02628123 eigenvalues EBANDS = -561.89823040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31046216 eV energy without entropy = -90.33674340 energy(sigma->0) = -90.31922257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.3059564E-03 (-0.2093020E-04) number of electron 49.9999957 magnetization augmentation part 2.0328790 magnetization Broyden mixing: rms(total) = 0.14777E-02 rms(broyden)= 0.14728E-02 rms(prec ) = 0.22022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6979 6.5833 3.0562 2.2645 2.2645 1.6848 0.9599 0.9599 1.0722 1.0722 1.1130 1.1130 0.9511 0.9511 0.7674 0.6554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.73830990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15488378 PAW double counting = 5632.42699278 -5570.92498854 entropy T*S EENTRO = 0.02623172 eigenvalues EBANDS = -561.77388940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31076812 eV energy without entropy = -90.33699984 energy(sigma->0) = -90.31951203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.5771801E-04 (-0.3104178E-05) number of electron 49.9999957 magnetization augmentation part 2.0328194 magnetization Broyden mixing: rms(total) = 0.88110E-03 rms(broyden)= 0.87902E-03 rms(prec ) = 0.14157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7042 7.0316 3.3271 2.3025 2.1980 0.9398 0.9398 1.0422 1.0422 1.2407 1.2407 1.3328 1.0814 1.0814 0.9263 0.9263 0.6150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.73040067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15428207 PAW double counting = 5632.13520135 -5570.63310518 entropy T*S EENTRO = 0.02633954 eigenvalues EBANDS = -561.78145438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31082584 eV energy without entropy = -90.33716538 energy(sigma->0) = -90.31960568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1439922E-03 (-0.1959805E-05) number of electron 49.9999957 magnetization augmentation part 2.0327537 magnetization Broyden mixing: rms(total) = 0.60572E-03 rms(broyden)= 0.60376E-03 rms(prec ) = 0.10571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 7.5025 4.0151 2.7442 2.1929 2.1929 0.9534 0.9534 1.0640 1.0640 1.3241 1.1461 1.1461 1.0014 1.0014 0.9113 0.9113 0.6001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.73354448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15410462 PAW double counting = 5632.55618104 -5571.05400504 entropy T*S EENTRO = 0.02623882 eigenvalues EBANDS = -561.77825623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31096983 eV energy without entropy = -90.33720865 energy(sigma->0) = -90.31971610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1061044E-03 (-0.1771948E-05) number of electron 49.9999957 magnetization augmentation part 2.0327705 magnetization Broyden mixing: rms(total) = 0.31406E-03 rms(broyden)= 0.31305E-03 rms(prec ) = 0.44839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7964 7.9129 4.2949 2.6451 2.3478 1.7968 1.7968 0.9565 0.9565 1.0404 1.0404 1.1197 1.1197 1.0272 1.0272 0.8773 0.8858 0.8858 0.6034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.71513718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15346382 PAW double counting = 5632.48039054 -5570.97790137 entropy T*S EENTRO = 0.02629462 eigenvalues EBANDS = -561.79649780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31107593 eV energy without entropy = -90.33737056 energy(sigma->0) = -90.31984081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1309823E-04 (-0.1771308E-06) number of electron 49.9999957 magnetization augmentation part 2.0327964 magnetization Broyden mixing: rms(total) = 0.23393E-03 rms(broyden)= 0.23390E-03 rms(prec ) = 0.34091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8131 7.7996 4.4971 2.7465 2.6198 1.8984 1.8984 0.9535 0.9535 1.0937 1.0937 1.2134 1.2134 1.1100 1.1100 0.9690 0.9690 0.8550 0.8550 0.5994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.71023763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15308010 PAW double counting = 5632.20331751 -5570.70078638 entropy T*S EENTRO = 0.02628674 eigenvalues EBANDS = -561.80106081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31108903 eV energy without entropy = -90.33737577 energy(sigma->0) = -90.31985128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.2234824E-04 (-0.4773376E-06) number of electron 49.9999957 magnetization augmentation part 2.0328275 magnetization Broyden mixing: rms(total) = 0.21254E-03 rms(broyden)= 0.21228E-03 rms(prec ) = 0.29271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8568 8.0642 5.0343 3.2851 2.4094 2.4094 1.8924 0.9538 0.9538 1.0793 1.0793 1.4155 1.1733 1.1733 0.9662 0.9662 0.9195 0.9195 0.9212 0.9212 0.5985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.70964788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15316061 PAW double counting = 5631.84832554 -5570.34584271 entropy T*S EENTRO = 0.02630701 eigenvalues EBANDS = -561.80172539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31111138 eV energy without entropy = -90.33741839 energy(sigma->0) = -90.31988039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3234704E-05 (-0.1404205E-06) number of electron 49.9999957 magnetization augmentation part 2.0328275 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.88316024 -Hartree energ DENC = -2872.71401668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15344252 PAW double counting = 5631.87542622 -5570.37301038 entropy T*S EENTRO = 0.02630455 eigenvalues EBANDS = -561.79757228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31111462 eV energy without entropy = -90.33741917 energy(sigma->0) = -90.31988280 -------------------------------------------------------------------------------------------------------- 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 -79.8055 2 -79.7484 3 -79.5814 4 -79.4448 5 -93.1273 6 -93.2792 7 -92.8616 8 -92.9112 9 -39.6757 10 -39.6694 11 -39.8035 12 -39.7982 13 -39.5172 14 -39.2412 15 -39.8452 16 -39.7994 17 -39.7752 18 -43.5934 E-fermi : -5.8001 XC(G=0): -2.6436 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1881 2.00000 2 -23.8824 2.00000 3 -23.6270 2.00000 4 -23.3061 2.00000 5 -14.1198 2.00000 6 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 667.76771 963.76538 -729.65194 -62.78860 -60.44379 -386.32181 Hartree 1332.42472 1406.49013 133.79995 -43.61753 -33.59186 -255.40527 E(xc) -203.81194 -203.26877 -204.10153 -0.02839 -0.06978 -0.37888 Local -2579.60545 -2930.09645 9.10750 105.61125 89.10255 623.64095 n-local 16.39672 16.07452 16.98855 0.39566 -0.72006 -0.56542 augment 7.29016 6.90955 7.44781 -0.05798 0.36669 0.98023 Kinetic 747.89826 728.12236 754.93438 0.08879 5.11641 18.44051 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.1067541 -4.4702310 -3.9422211 -0.3968077 -0.2398452 0.3903086 in kB -6.5797482 -7.1621028 -6.3161373 -0.6357562 -0.3842745 0.6253437 external PRESSURE = -6.6859961 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.394E+02 0.458E+01 -.173E+02 0.150E-02 -.575E-02 -.151E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72337 2.55190 4.91144 0.226979 0.035177 -0.125041 5.76221 5.03685 5.13121 0.246520 -0.498009 -0.089983 2.68267 3.64957 6.27881 -0.219233 0.257780 0.125671 1.69692 6.03335 5.28918 0.622290 -0.111280 -0.422682 3.25706 2.29174 5.59446 -0.140082 -0.042635 0.031334 6.07322 3.46257 4.70683 -0.159122 0.275801 0.066947 2.35706 5.23980 6.59771 0.228094 0.026053 -0.023587 5.73280 6.57064 4.52253 0.119753 0.083365 -0.259336 3.38518 1.24280 6.64706 0.054529 0.045448 -0.009662 2.32939 1.82708 4.52112 0.041751 0.055013 0.007491 6.47743 3.38756 3.26796 -0.065339 0.030254 0.094339 7.13747 2.92406 5.59324 0.013007 0.043191 0.031534 1.36708 5.28367 7.71123 0.012732 0.019442 -0.209672 3.64471 5.92443 6.92455 -0.124911 -0.170170 0.129307 5.06232 7.44842 5.52268 0.058181 0.020388 -0.029887 4.90233 6.53512 3.26119 0.156065 0.126009 0.127278 7.12939 7.08017 4.22919 -0.376531 -0.144155 0.043001 2.38026 6.23545 4.60018 -0.694683 -0.051673 0.512949 ----------------------------------------------------------------------------------- total drift: 0.003150 -0.007604 -0.007992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3111146159 eV energy without entropy= -90.3374191674 energy(sigma->0) = -90.31988280 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.236 2.962 0.005 4.204 3 1.231 2.985 0.004 4.220 4 1.249 2.922 0.011 4.182 5 0.669 0.959 0.317 1.945 6 0.670 0.948 0.299 1.917 7 0.673 0.950 0.290 1.913 8 0.687 0.970 0.199 1.855 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.147 0.001 0.000 0.148 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.15 15.68 1.13 25.97 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.931 User time (sec): 161.035 System time (sec): 0.896 Elapsed time (sec): 162.103 Maximum memory used (kb): 896332. Average memory used (kb): N/A Minor page faults: 134798 Major page faults: 0 Voluntary context switches: 2389