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 2024.09.29 20:52:31 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 0.469 0.229 0.483- 6 1.63 5 1.63 2 0.560 0.462 0.382- 6 1.68 8 1.68 3 0.332 0.366 0.669- 7 1.64 5 1.69 4 0.326 0.632 0.576- 7 1.76 5 0.331 0.229 0.570- 9 1.47 10 1.47 1 1.63 3 1.69 6 0.603 0.310 0.439- 11 1.48 12 1.49 1 1.63 2 1.68 7 0.278 0.518 0.701- 14 1.51 13 1.51 3 1.64 4 1.76 8 0.513 0.620 0.413- 17 1.47 16 1.52 2 1.68 9 0.330 0.115 0.662- 5 1.47 10 0.216 0.235 0.479- 5 1.47 11 0.667 0.237 0.327- 6 1.48 12 0.695 0.328 0.555- 6 1.49 13 0.127 0.509 0.707- 7 1.51 14 0.344 0.552 0.832- 7 1.51 15 0.354 0.790 0.382- 16 0.554 0.693 0.285- 8 1.52 17 0.586 0.679 0.526- 8 1.47 18 0.323 0.768 0.540- 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) 0.469414970 0.229376260 0.483464610 0.560390160 0.462015340 0.382032720 0.331613310 0.366327570 0.668965920 0.326128320 0.631568740 0.575617560 0.331429010 0.229134110 0.570125150 0.603301830 0.310421580 0.439420400 0.277868750 0.518211590 0.701282610 0.513276630 0.620139040 0.413263450 0.330371270 0.115139690 0.662451310 0.215634290 0.234749650 0.479347050 0.667070080 0.237362530 0.327293890 0.694993130 0.328066900 0.555225460 0.127263560 0.508833040 0.707303070 0.344281560 0.551705720 0.832258950 0.353831160 0.790145880 0.381976830 0.553522580 0.692564300 0.285443490 0.586342730 0.678678750 0.525956160 0.323352780 0.768077270 0.539629360 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) 0.46941497 0.22937626 0.48346461 0.56039016 0.46201534 0.38203272 0.33161331 0.36632757 0.66896592 0.32612832 0.63156874 0.57561756 0.33142901 0.22913411 0.57012515 0.60330183 0.31042158 0.43942040 0.27786875 0.51821159 0.70128261 0.51327663 0.62013904 0.41326345 0.33037127 0.11513969 0.66245131 0.21563429 0.23474965 0.47934705 0.66707008 0.23736253 0.32729389 0.69499313 0.32806690 0.55522546 0.12726356 0.50883304 0.70730307 0.34428156 0.55170572 0.83225895 0.35383116 0.79014588 0.38197683 0.55352258 0.69256430 0.28544349 0.58634273 0.67867875 0.52595616 0.32335278 0.76807727 0.53962936 position of ions in cartesian coordinates (Angst): 4.69414970 2.29376260 4.83464610 5.60390160 4.62015340 3.82032720 3.31613310 3.66327570 6.68965920 3.26128320 6.31568740 5.75617560 3.31429010 2.29134110 5.70125150 6.03301830 3.10421580 4.39420400 2.77868750 5.18211590 7.01282610 5.13276630 6.20139040 4.13263450 3.30371270 1.15139690 6.62451310 2.15634290 2.34749650 4.79347050 6.67070080 2.37362530 3.27293890 6.94993130 3.28066900 5.55225460 1.27263560 5.08833040 7.07303070 3.44281560 5.51705720 8.32258950 3.53831160 7.90145880 3.81976830 5.53522580 6.92564300 2.85443490 5.86342730 6.78678750 5.25956160 3.23352780 7.68077270 5.39629360 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4070 (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) : 0.3589090E+03 (-0.1416746E+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 = 890.03347028 -Hartree energ DENC = -2706.28037729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.78872575 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02649221 eigenvalues EBANDS = -256.33112463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.90901990 eV energy without entropy = 358.93551212 energy(sigma->0) = 358.91785064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3522352E+03 (-0.3403617E+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 = 890.03347028 -Hartree energ DENC = -2706.28037729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.78872575 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00328809 eigenvalues EBANDS = -608.59613913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.67378571 eV energy without entropy = 6.67049761 energy(sigma->0) = 6.67268968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9717615E+02 (-0.9652803E+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 = 890.03347028 -Hartree energ DENC = -2706.28037729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.78872575 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01289067 eigenvalues EBANDS = -705.78188959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50236218 eV energy without entropy = -90.51525285 energy(sigma->0) = -90.50665907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4687782E+01 (-0.4666886E+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 = 890.03347028 -Hartree energ DENC = -2706.28037729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.78872575 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160497 eigenvalues EBANDS = -710.46838599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.19014427 eV energy without entropy = -95.20174925 energy(sigma->0) = -95.19401260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1064851E+00 (-0.1064266E+00) number of electron 50.0000056 magnetization augmentation part 2.6242355 magnetization Broyden mixing: rms(total) = 0.21274E+01 rms(broyden)= 0.21264E+01 rms(prec ) = 0.26504E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2706.28037729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.78872575 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160352 eigenvalues EBANDS = -710.57486967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.29662941 eV energy without entropy = -95.30823293 energy(sigma->0) = -95.30049725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8170158E+01 (-0.3146054E+01) number of electron 50.0000046 magnetization augmentation part 1.9856454 magnetization Broyden mixing: rms(total) = 0.11169E+01 rms(broyden)= 0.11163E+01 rms(prec ) = 0.12499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2804.85678533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.21145462 PAW double counting = 2947.52849427 -2885.75707063 entropy T*S EENTRO = 0.01164932 eigenvalues EBANDS = -608.93283551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.12647177 eV energy without entropy = -87.13812109 energy(sigma->0) = -87.13035488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7311776E+00 (-0.1950254E+00) number of electron 50.0000043 magnetization augmentation part 1.9564404 magnetization Broyden mixing: rms(total) = 0.48659E+00 rms(broyden)= 0.48653E+00 rms(prec ) = 0.59465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 0.9882 1.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2818.25416946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50092008 PAW double counting = 4183.61942309 -4121.79226729 entropy T*S EENTRO = 0.01166685 eigenvalues EBANDS = -596.14948890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.39529415 eV energy without entropy = -86.40696100 energy(sigma->0) = -86.39918310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3658249E+00 (-0.6655406E-01) number of electron 50.0000044 magnetization augmentation part 1.9618778 magnetization Broyden mixing: rms(total) = 0.17275E+00 rms(broyden)= 0.17272E+00 rms(prec ) = 0.23072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.0696 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2834.84340836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.80281398 PAW double counting = 4888.12275839 -4826.30099767 entropy T*S EENTRO = 0.01166877 eigenvalues EBANDS = -580.49092586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.02946926 eV energy without entropy = -86.04113803 energy(sigma->0) = -86.03335885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7037072E-01 (-0.1619767E-01) number of electron 50.0000045 magnetization augmentation part 1.9624958 magnetization Broyden mixing: rms(total) = 0.57529E-01 rms(broyden)= 0.57499E-01 rms(prec ) = 0.96705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.2680 1.0354 1.0354 1.5042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2848.49380890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65476931 PAW double counting = 5118.76490299 -5056.97682398 entropy T*S EENTRO = 0.01167534 eigenvalues EBANDS = -567.58843478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.95909855 eV energy without entropy = -85.97077389 energy(sigma->0) = -85.96299033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9755758E-02 (-0.4805099E-02) number of electron 50.0000044 magnetization augmentation part 1.9600516 magnetization Broyden mixing: rms(total) = 0.33843E-01 rms(broyden)= 0.33820E-01 rms(prec ) = 0.61830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.2906 1.6011 0.9781 0.9781 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2855.52966033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96581240 PAW double counting = 5138.02685498 -5076.25243257 entropy T*S EENTRO = 0.01168285 eigenvalues EBANDS = -560.84022159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.94934279 eV energy without entropy = -85.96102564 energy(sigma->0) = -85.95323707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4253999E-03 (-0.9252877E-03) number of electron 50.0000045 magnetization augmentation part 1.9553622 magnetization Broyden mixing: rms(total) = 0.20747E-01 rms(broyden)= 0.20740E-01 rms(prec ) = 0.44977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 2.5194 2.2163 0.8941 0.8941 1.0875 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2856.88302077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99564927 PAW double counting = 5126.82955603 -5065.04986417 entropy T*S EENTRO = 0.01168199 eigenvalues EBANDS = -559.52154121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.94891739 eV energy without entropy = -85.96059938 energy(sigma->0) = -85.95281139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3627881E-02 (-0.1167871E-02) number of electron 50.0000045 magnetization augmentation part 1.9610519 magnetization Broyden mixing: rms(total) = 0.16073E-01 rms(broyden)= 0.16061E-01 rms(prec ) = 0.29148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 2.4885 2.4885 1.2456 0.9339 0.9339 0.9641 0.9641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2859.89772487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05259629 PAW double counting = 5088.65264206 -5026.84770264 entropy T*S EENTRO = 0.01168114 eigenvalues EBANDS = -556.59265872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.95254527 eV energy without entropy = -85.96422641 energy(sigma->0) = -85.95643898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 694 total energy-change (2. order) :-0.3257559E-02 (-0.2880684E-03) number of electron 50.0000045 magnetization augmentation part 1.9585260 magnetization Broyden mixing: rms(total) = 0.70624E-02 rms(broyden)= 0.70579E-02 rms(prec ) = 0.16316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 3.1167 2.5188 1.9067 1.0819 0.9139 0.9139 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2861.70490694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09521873 PAW double counting = 5084.75133719 -5022.94769776 entropy T*S EENTRO = 0.01168282 eigenvalues EBANDS = -554.83005834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.95580283 eV energy without entropy = -85.96748565 energy(sigma->0) = -85.95969710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3212529E-02 (-0.1645069E-03) number of electron 50.0000045 magnetization augmentation part 1.9578196 magnetization Broyden mixing: rms(total) = 0.63765E-02 rms(broyden)= 0.63741E-02 rms(prec ) = 0.10695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 3.7669 2.5440 1.9575 0.9435 0.9435 1.0644 1.0644 0.8930 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.20293230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12122136 PAW double counting = 5088.31796176 -5026.50900870 entropy T*S EENTRO = 0.01168285 eigenvalues EBANDS = -553.36656181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.95901536 eV energy without entropy = -85.97069820 energy(sigma->0) = -85.96290964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1520433E-02 (-0.4983748E-04) number of electron 50.0000045 magnetization augmentation part 1.9583809 magnetization Broyden mixing: rms(total) = 0.32140E-02 rms(broyden)= 0.32113E-02 rms(prec ) = 0.61527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 4.3976 2.6689 2.0656 1.3047 1.3047 0.9642 0.9642 0.9331 0.9331 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.49901308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11649496 PAW double counting = 5084.47102593 -5022.66048461 entropy T*S EENTRO = 0.01168248 eigenvalues EBANDS = -553.06886296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96053579 eV energy without entropy = -85.97221827 energy(sigma->0) = -85.96442995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1989001E-02 (-0.4138155E-04) number of electron 50.0000045 magnetization augmentation part 1.9586318 magnetization Broyden mixing: rms(total) = 0.29494E-02 rms(broyden)= 0.29474E-02 rms(prec ) = 0.44549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 5.5047 2.7600 2.3052 1.4829 0.9602 0.9602 1.0232 0.9091 0.9091 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.74244160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11478857 PAW double counting = 5087.37070683 -5025.56103720 entropy T*S EENTRO = 0.01168256 eigenvalues EBANDS = -552.82484543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96252479 eV energy without entropy = -85.97420735 energy(sigma->0) = -85.96641898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.5213480E-03 (-0.6714435E-05) number of electron 50.0000045 magnetization augmentation part 1.9585271 magnetization Broyden mixing: rms(total) = 0.17789E-02 rms(broyden)= 0.17786E-02 rms(prec ) = 0.27878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 6.2688 2.7851 2.3724 1.8218 1.0993 1.0993 0.9826 0.9826 1.1408 0.9209 0.9209 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.84391394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11585239 PAW double counting = 5088.64636802 -5026.83695131 entropy T*S EENTRO = 0.01168263 eigenvalues EBANDS = -552.72470542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96304614 eV energy without entropy = -85.97472877 energy(sigma->0) = -85.96694035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.6194639E-03 (-0.1402505E-04) number of electron 50.0000045 magnetization augmentation part 1.9585231 magnetization Broyden mixing: rms(total) = 0.12254E-02 rms(broyden)= 0.12235E-02 rms(prec ) = 0.18656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7969 6.6990 2.9317 2.5576 2.0359 1.0411 1.0411 1.1807 1.1807 0.9685 0.9015 0.9015 0.9604 0.9604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.84358537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11366128 PAW double counting = 5088.31009807 -5026.50047722 entropy T*S EENTRO = 0.01168264 eigenvalues EBANDS = -552.72366648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96366560 eV energy without entropy = -85.97534824 energy(sigma->0) = -85.96755982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.3247107E-03 (-0.2925105E-05) number of electron 50.0000045 magnetization augmentation part 1.9585478 magnetization Broyden mixing: rms(total) = 0.62482E-03 rms(broyden)= 0.62466E-03 rms(prec ) = 0.92266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8457 7.1535 3.4172 2.5040 2.2656 1.5808 1.0605 1.0605 0.9679 0.9679 1.1399 0.9015 0.9015 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.83337403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11236081 PAW double counting = 5088.71569105 -5026.90597961 entropy T*S EENTRO = 0.01168261 eigenvalues EBANDS = -552.73299264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96399031 eV energy without entropy = -85.97567293 energy(sigma->0) = -85.96788452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1242692E-03 (-0.2956741E-05) number of electron 50.0000045 magnetization augmentation part 1.9584716 magnetization Broyden mixing: rms(total) = 0.49667E-03 rms(broyden)= 0.49588E-03 rms(prec ) = 0.68383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8775 7.3695 3.9592 2.4769 2.4769 1.6279 1.0299 1.0299 1.2419 1.2419 0.9687 0.9687 1.0201 0.9362 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.82649189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11200273 PAW double counting = 5088.73463681 -5026.92489112 entropy T*S EENTRO = 0.01168262 eigenvalues EBANDS = -552.73967522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96411458 eV energy without entropy = -85.97579720 energy(sigma->0) = -85.96800879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5096671E-04 (-0.6388894E-06) number of electron 50.0000045 magnetization augmentation part 1.9584760 magnetization Broyden mixing: rms(total) = 0.14943E-03 rms(broyden)= 0.14927E-03 rms(prec ) = 0.23722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 7.6648 4.3654 2.6376 2.4178 1.8843 1.0449 1.0449 1.3329 0.9694 0.9694 1.1580 1.1580 0.9144 0.9144 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.81961756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11177883 PAW double counting = 5088.37582482 -5026.56609307 entropy T*S EENTRO = 0.01168264 eigenvalues EBANDS = -552.74636269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96416555 eV energy without entropy = -85.97584819 energy(sigma->0) = -85.96805976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.2135945E-04 (-0.5873809E-06) number of electron 50.0000045 magnetization augmentation part 1.9584867 magnetization Broyden mixing: rms(total) = 0.35384E-03 rms(broyden)= 0.35372E-03 rms(prec ) = 0.44914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8720 7.6759 4.5953 2.5978 2.5978 1.8012 1.6636 0.9754 0.9754 1.1184 1.1184 0.9042 0.9042 0.9192 1.0131 1.0131 0.9757 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.82055102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11193693 PAW double counting = 5088.34221437 -5026.53244676 entropy T*S EENTRO = 0.01168263 eigenvalues EBANDS = -552.74564453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96418691 eV energy without entropy = -85.97586954 energy(sigma->0) = -85.96808112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.7280743E-05 (-0.1129652E-06) number of electron 50.0000045 magnetization augmentation part 1.9584867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.03347028 -Hartree energ DENC = -2863.82116885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11199450 PAW double counting = 5088.27730281 -5026.46756660 entropy T*S EENTRO = 0.01168263 eigenvalues EBANDS = -552.74506016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.96419419 eV energy without entropy = -85.97587682 energy(sigma->0) = -85.96808840 -------------------------------------------------------------------------------------------------------- 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 -79.9626 2 -80.1213 3 -79.5555 4 -79.0780 5 -93.2928 6 -93.4348 7 -93.0425 8 -94.0358 9 -39.9385 10 -39.9513 11 -39.9636 12 -39.9221 13 -39.5114 14 -39.4712 15 -38.3673 16 -39.8442 17 -40.1951 18 -41.0351 E-fermi : -4.5719 XC(G=0): -2.6882 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3593 2.00000 2 -23.8047 2.00000 3 -23.4121 2.00000 4 -21.9087 2.00000 5 -14.2589 2.00000 6 -13.2431 2.00000 7 -12.4149 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-.315E+02 0.201E+02 0.238E+02 0.112E-02 0.134E-02 0.185E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69415 2.29376 4.83465 0.032467 -0.328478 -0.137334 5.60390 4.62015 3.82033 -0.847160 0.747577 0.526983 3.31613 3.66328 6.68966 0.079484 -0.710955 -0.845208 3.26128 6.31569 5.75618 0.310409 0.621351 -0.065926 3.31429 2.29134 5.70125 -0.002748 1.357622 0.973338 6.03302 3.10422 4.39420 -0.064489 0.607719 -0.179264 2.77869 5.18212 7.01283 0.294061 1.085062 -0.849600 5.13277 6.20139 4.13263 -0.128482 0.981187 -0.424165 3.30371 1.15140 6.62451 -0.013561 -0.326598 0.076257 2.15634 2.34750 4.79347 -0.188691 -0.066705 -0.178027 6.67070 2.37363 3.27294 0.002845 0.050527 -0.019310 6.94993 3.28067 5.55225 -0.000969 0.004148 0.016954 1.27264 5.08833 7.07303 0.293757 0.257160 0.050028 3.44282 5.51706 8.32259 -0.268399 0.120115 -0.230268 3.53831 7.90146 3.81977 0.327510 -0.754249 1.568497 5.53523 6.92564 2.85443 -0.284522 -0.554808 0.291761 5.86343 6.78679 5.25956 0.142370 -0.052784 0.333008 3.23353 7.68077 5.39629 0.316118 -3.037892 -0.907723 ----------------------------------------------------------------------------------- total drift: 0.011385 0.006772 -0.021691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -85.9641941903 eV energy without entropy= -85.9758768197 energy(sigma->0) = -85.96808840 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.989 0.005 4.229 2 1.239 2.934 0.005 4.178 3 1.236 2.955 0.004 4.196 4 1.269 2.777 0.003 4.049 5 0.675 0.950 0.294 1.919 6 0.674 0.950 0.298 1.921 7 0.673 0.908 0.259 1.840 8 0.685 0.819 0.174 1.679 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 0.153 12 0.152 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.149 0.001 0.000 0.150 15 0.114 0.000 0.000 0.114 16 0.144 0.001 0.000 0.145 17 0.152 0.001 0.000 0.152 18 0.085 0.001 0.000 0.086 -------------------------------------------------- tot 9.09 15.29 1.04 25.42 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): 166.151 User time (sec): 165.323 System time (sec): 0.828 Elapsed time (sec): 166.376 Maximum memory used (kb): 889236. Average memory used (kb): N/A Minor page faults: 176852 Major page faults: 0 Voluntary context switches: 3080