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 03:48:39 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 0.464 0.250 0.489- 5 1.64 6 1.64 2 0.529 0.484 0.371- 6 1.64 8 1.65 3 0.320 0.363 0.688- 5 1.64 7 1.65 4 0.268 0.618 0.601- 18 0.97 7 1.65 5 0.329 0.240 0.580- 10 1.48 9 1.49 1 1.64 3 1.64 6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.253 0.509 0.724- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.549 0.647 0.364- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.490- 5 1.48 11 0.650 0.267 0.320- 6 1.48 12 0.684 0.371 0.538- 6 1.49 13 0.106 0.492 0.741- 7 1.49 14 0.321 0.557 0.848- 7 1.49 15 0.419 0.709 0.325- 8 1.49 16 0.655 0.683 0.266- 8 1.50 17 0.588 0.702 0.498- 8 1.50 18 0.341 0.683 0.601- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464027170 0.250157430 0.488853880 0.529032140 0.483805500 0.370877460 0.320025300 0.363126660 0.687970700 0.268418670 0.618497510 0.600906200 0.328658440 0.239588210 0.580356890 0.586448160 0.342004360 0.430423330 0.252998760 0.509440530 0.724072820 0.548895920 0.647140470 0.364258160 0.335779250 0.111942840 0.656050220 0.211293660 0.242974690 0.489645120 0.649805320 0.266847270 0.319803260 0.684430260 0.371288630 0.538397700 0.106430010 0.491828310 0.741288660 0.320744310 0.557493570 0.848076840 0.418909730 0.708738100 0.324793390 0.655285670 0.683177040 0.265585920 0.588273420 0.701603060 0.498302470 0.340629880 0.682863760 0.601395140 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) 0.46402717 0.25015743 0.48885388 0.52903214 0.48380550 0.37087746 0.32002530 0.36312666 0.68797070 0.26841867 0.61849751 0.60090620 0.32865844 0.23958821 0.58035689 0.58644816 0.34200436 0.43042333 0.25299876 0.50944053 0.72407282 0.54889592 0.64714047 0.36425816 0.33577925 0.11194284 0.65605022 0.21129366 0.24297469 0.48964512 0.64980532 0.26684727 0.31980326 0.68443026 0.37128863 0.53839770 0.10643001 0.49182831 0.74128866 0.32074431 0.55749357 0.84807684 0.41890973 0.70873810 0.32479339 0.65528567 0.68317704 0.26558592 0.58827342 0.70160306 0.49830247 0.34062988 0.68286376 0.60139514 position of ions in cartesian coordinates (Angst): 4.64027170 2.50157430 4.88853880 5.29032140 4.83805500 3.70877460 3.20025300 3.63126660 6.87970700 2.68418670 6.18497510 6.00906200 3.28658440 2.39588210 5.80356890 5.86448160 3.42004360 4.30423330 2.52998760 5.09440530 7.24072820 5.48895920 6.47140470 3.64258160 3.35779250 1.11942840 6.56050220 2.11293660 2.42974690 4.89645120 6.49805320 2.66847270 3.19803260 6.84430260 3.71288630 5.38397700 1.06430010 4.91828310 7.41288660 3.20744310 5.57493570 8.48076840 4.18909730 7.08738100 3.24793390 6.55285670 6.83177040 2.65585920 5.88273420 7.01603060 4.98302470 3.40629880 6.82863760 6.01395140 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3640742E+03 (-0.1433088E+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 = 866.11682920 -Hartree energ DENC = -2660.32116054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85521794 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00662662 eigenvalues EBANDS = -274.30816076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.07417046 eV energy without entropy = 364.06754384 energy(sigma->0) = 364.07196159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3621865E+03 (-0.3499963E+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 = 866.11682920 -Hartree energ DENC = -2660.32116054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85521794 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00860343 eigenvalues EBANDS = -636.49661533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.88769269 eV energy without entropy = 1.87908926 energy(sigma->0) = 1.88482488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9750459E+02 (-0.9716742E+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 = 866.11682920 -Hartree energ DENC = -2660.32116054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85521794 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02219062 eigenvalues EBANDS = -734.01479003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61689481 eV energy without entropy = -95.63908543 energy(sigma->0) = -95.62429169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4606985E+01 (-0.4596439E+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 = 866.11682920 -Hartree energ DENC = -2660.32116054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85521794 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02919486 eigenvalues EBANDS = -738.62877972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22388027 eV energy without entropy = -100.25307513 energy(sigma->0) = -100.23361189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9127799E-01 (-0.9124722E-01) number of electron 50.0000201 magnetization augmentation part 2.6717730 magnetization Broyden mixing: rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2660.32116054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85521794 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02880290 eigenvalues EBANDS = -738.71966575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31515826 eV energy without entropy = -100.34396115 energy(sigma->0) = -100.32475922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8635304E+01 (-0.3088158E+01) number of electron 50.0000173 magnetization augmentation part 2.1097082 magnetization Broyden mixing: rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01 rms(prec ) = 0.13054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2763.34509017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62473199 PAW double counting = 3106.69615640 -3045.11190905 entropy T*S EENTRO = 0.02351442 eigenvalues EBANDS = -632.31923866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67985468 eV energy without entropy = -91.70336910 energy(sigma->0) = -91.68769282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8195999E+00 (-0.1844961E+00) number of electron 50.0000169 magnetization augmentation part 2.0215206 magnetization Broyden mixing: rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00 rms(prec ) = 0.59051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1442 1.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2789.61919630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72311310 PAW double counting = 4739.82551604 -4678.35261933 entropy T*S EENTRO = 0.02213393 eigenvalues EBANDS = -607.21118265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86025481 eV energy without entropy = -90.88238874 energy(sigma->0) = -90.86763279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3807379E+00 (-0.5585466E-01) number of electron 50.0000170 magnetization augmentation part 2.0454403 magnetization Broyden mixing: rms(total) = 0.16914E+00 rms(broyden)= 0.16913E+00 rms(prec ) = 0.23017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.2037 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2804.41806200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95048234 PAW double counting = 5448.45170509 -5386.97946472 entropy T*S EENTRO = 0.02123640 eigenvalues EBANDS = -593.25739447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47951695 eV energy without entropy = -90.50075335 energy(sigma->0) = -90.48659575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8647200E-01 (-0.1374386E-01) number of electron 50.0000170 magnetization augmentation part 2.0487539 magnetization Broyden mixing: rms(total) = 0.43188E-01 rms(broyden)= 0.43165E-01 rms(prec ) = 0.85719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 2.3779 1.1071 1.1071 1.4995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2820.51280733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99019446 PAW double counting = 5762.25498701 -5700.83993626 entropy T*S EENTRO = 0.02087017 eigenvalues EBANDS = -578.05833341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39304496 eV energy without entropy = -90.41391513 energy(sigma->0) = -90.40000168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5607883E-02 (-0.4905653E-02) number of electron 50.0000169 magnetization augmentation part 2.0376923 magnetization Broyden mixing: rms(total) = 0.32930E-01 rms(broyden)= 0.32916E-01 rms(prec ) = 0.55072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 2.2393 2.2393 0.9053 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2829.33172602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36261937 PAW double counting = 5799.69130366 -5738.29092166 entropy T*S EENTRO = 0.02054403 eigenvalues EBANDS = -569.59123686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38743708 eV energy without entropy = -90.40798111 energy(sigma->0) = -90.39428509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3275090E-02 (-0.6969602E-03) number of electron 50.0000169 magnetization augmentation part 2.0397941 magnetization Broyden mixing: rms(total) = 0.14154E-01 rms(broyden)= 0.14153E-01 rms(prec ) = 0.33330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 2.6688 1.9763 1.0812 1.0812 1.2192 1.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2830.05632412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30486011 PAW double counting = 5748.72433703 -5687.29197122 entropy T*S EENTRO = 0.02049028 eigenvalues EBANDS = -568.84408464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39071217 eV energy without entropy = -90.41120244 energy(sigma->0) = -90.39754226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3304620E-02 (-0.7948526E-03) number of electron 50.0000169 magnetization augmentation part 2.0446245 magnetization Broyden mixing: rms(total) = 0.13806E-01 rms(broyden)= 0.13794E-01 rms(prec ) = 0.24362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 2.6421 2.6421 0.9688 1.1409 1.1409 1.0604 1.0604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2832.50439462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37349184 PAW double counting = 5744.92122130 -5683.47379360 entropy T*S EENTRO = 0.02026188 eigenvalues EBANDS = -566.48278398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39401679 eV energy without entropy = -90.41427867 energy(sigma->0) = -90.40077075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2687616E-02 (-0.2084639E-03) number of electron 50.0000169 magnetization augmentation part 2.0428589 magnetization Broyden mixing: rms(total) = 0.83207E-02 rms(broyden)= 0.83186E-02 rms(prec ) = 0.15415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 3.3673 2.5724 2.0182 0.9223 1.0810 1.0810 1.0603 1.0603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2833.48976046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36324402 PAW double counting = 5725.39305964 -5663.94349530 entropy T*S EENTRO = 0.02024136 eigenvalues EBANDS = -565.49197406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39670440 eV energy without entropy = -90.41694576 energy(sigma->0) = -90.40345152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3006637E-02 (-0.1327867E-03) number of electron 50.0000169 magnetization augmentation part 2.0415404 magnetization Broyden mixing: rms(total) = 0.66683E-02 rms(broyden)= 0.66658E-02 rms(prec ) = 0.10113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6965 4.2968 2.4203 2.4203 1.1399 1.1399 1.0491 0.8958 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2834.98064972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40319620 PAW double counting = 5736.62330324 -5675.17440673 entropy T*S EENTRO = 0.02012984 eigenvalues EBANDS = -564.04326426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39971104 eV energy without entropy = -90.41984087 energy(sigma->0) = -90.40642098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2095900E-02 (-0.3996275E-04) number of electron 50.0000169 magnetization augmentation part 2.0405752 magnetization Broyden mixing: rms(total) = 0.49064E-02 rms(broyden)= 0.49053E-02 rms(prec ) = 0.71632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7855 5.2178 2.6750 2.3600 1.5115 1.0418 1.0418 1.0742 1.0742 0.9292 0.9292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.53117304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41830174 PAW double counting = 5741.21598516 -5679.76972216 entropy T*S EENTRO = 0.02008491 eigenvalues EBANDS = -563.50726395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40180694 eV energy without entropy = -90.42189185 energy(sigma->0) = -90.40850191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1482541E-02 (-0.8622374E-04) number of electron 50.0000169 magnetization augmentation part 2.0427259 magnetization Broyden mixing: rms(total) = 0.36384E-02 rms(broyden)= 0.36337E-02 rms(prec ) = 0.50295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8643 5.9180 2.9109 2.6395 1.7849 1.0100 1.0100 1.1388 1.1388 1.1387 0.9312 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.41779947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39988006 PAW double counting = 5734.67797942 -5673.22665461 entropy T*S EENTRO = 0.02007527 eigenvalues EBANDS = -563.60875054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40328948 eV energy without entropy = -90.42336475 energy(sigma->0) = -90.40998124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.7890795E-03 (-0.1520226E-04) number of electron 50.0000169 magnetization augmentation part 2.0425724 magnetization Broyden mixing: rms(total) = 0.22685E-02 rms(broyden)= 0.22683E-02 rms(prec ) = 0.28493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 6.4737 3.0576 2.3559 2.3559 1.0306 1.0306 1.1269 1.1269 1.1486 1.0384 0.8974 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.49974587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40082669 PAW double counting = 5737.43373234 -5675.98326776 entropy T*S EENTRO = 0.02008783 eigenvalues EBANDS = -563.52769219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40407856 eV energy without entropy = -90.42416639 energy(sigma->0) = -90.41077450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2672575E-03 (-0.8287830E-05) number of electron 50.0000169 magnetization augmentation part 2.0423280 magnetization Broyden mixing: rms(total) = 0.79007E-03 rms(broyden)= 0.78864E-03 rms(prec ) = 0.10979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9396 6.9496 3.4417 2.4118 2.4118 1.5744 1.0363 1.0363 1.2082 1.2082 1.0790 1.0790 0.8893 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.44692806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39752950 PAW double counting = 5737.86292933 -5676.41227201 entropy T*S EENTRO = 0.02007514 eigenvalues EBANDS = -563.57766011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40434582 eV energy without entropy = -90.42442096 energy(sigma->0) = -90.41103753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.1435641E-03 (-0.2704569E-05) number of electron 50.0000169 magnetization augmentation part 2.0419836 magnetization Broyden mixing: rms(total) = 0.59335E-03 rms(broyden)= 0.59266E-03 rms(prec ) = 0.78538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9349 7.3086 3.9785 2.6334 2.2316 1.6284 1.0410 1.0410 1.1802 1.1802 1.1028 1.1028 0.9513 0.8545 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.47831250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39971319 PAW double counting = 5739.49582494 -5678.04576317 entropy T*S EENTRO = 0.02006019 eigenvalues EBANDS = -563.54799243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40448938 eV energy without entropy = -90.42454957 energy(sigma->0) = -90.41117611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2375317E-04 (-0.2856920E-06) number of electron 50.0000169 magnetization augmentation part 2.0420024 magnetization Broyden mixing: rms(total) = 0.46550E-03 rms(broyden)= 0.46547E-03 rms(prec ) = 0.59818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9683 7.4803 4.1831 2.5021 2.1593 2.1593 1.0424 1.0424 1.3803 1.3803 1.2233 1.2233 1.0535 0.9260 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.46803140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39916477 PAW double counting = 5739.23147033 -5677.78123799 entropy T*S EENTRO = 0.02007048 eigenvalues EBANDS = -563.55792971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40451313 eV energy without entropy = -90.42458362 energy(sigma->0) = -90.41120329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4813557E-04 (-0.9119781E-06) number of electron 50.0000169 magnetization augmentation part 2.0420743 magnetization Broyden mixing: rms(total) = 0.33109E-03 rms(broyden)= 0.33090E-03 rms(prec ) = 0.42866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9559 7.7185 4.4721 2.6046 2.6046 2.2669 1.5706 1.0416 1.0416 1.0693 1.0693 1.0771 1.0771 0.9663 0.9663 0.8746 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.45237386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39866522 PAW double counting = 5738.20252640 -5676.75224327 entropy T*S EENTRO = 0.02008384 eigenvalues EBANDS = -563.57319999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40456127 eV energy without entropy = -90.42464511 energy(sigma->0) = -90.41125588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5728112E-05 (-0.2261553E-06) number of electron 50.0000169 magnetization augmentation part 2.0420743 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 866.11682920 -Hartree energ DENC = -2835.45265267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39871891 PAW double counting = 5738.23893221 -5676.78863858 entropy T*S EENTRO = 0.02007397 eigenvalues EBANDS = -563.57298124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40456700 eV energy without entropy = -90.42464097 energy(sigma->0) = -90.41125832 -------------------------------------------------------------------------------------------------------- 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 -79.7136 2 -79.6908 3 -79.6376 4 -79.6662 5 -93.0918 6 -93.0992 7 -92.9867 8 -92.8246 9 -39.6788 10 -39.6466 11 -39.6402 12 -39.6542 13 -39.5377 14 -39.6347 15 -39.7397 16 -39.7536 17 -39.8143 18 -44.0368 E-fermi : -5.7979 XC(G=0): -2.6625 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2269 2.00000 2 -24.0341 2.00000 3 -23.6767 2.00000 4 -23.3568 2.00000 5 -14.0889 2.00000 6 -13.3788 2.00000 7 -12.6467 2.00000 8 -11.6157 2.00000 9 -10.5636 2.00000 10 -9.7621 2.00000 11 -9.4671 2.00000 12 -9.3140 2.00000 13 -9.0004 2.00000 14 -8.6168 2.00000 15 -8.4668 2.00000 16 -8.1904 2.00000 17 -7.9157 2.00000 18 -7.6586 2.00000 19 -7.1317 2.00000 20 -6.8478 2.00000 21 -6.7248 2.00000 22 -6.5291 2.00000 23 -6.4596 2.00003 24 -6.1481 2.03279 25 -5.9520 1.96405 26 -0.0477 0.00000 27 0.0808 0.00000 28 0.5377 0.00000 29 0.6102 0.00000 30 0.7105 0.00000 31 1.1297 0.00000 32 1.4048 0.00000 33 1.5249 0.00000 34 1.5555 0.00000 35 1.7263 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2275 2.00000 2 -24.0347 2.00000 3 -23.6772 2.00000 4 -23.3573 2.00000 5 -14.0891 2.00000 6 -13.3792 2.00000 7 -12.6472 2.00000 8 -11.6160 2.00000 9 -10.5632 2.00000 10 -9.7620 2.00000 11 -9.4697 2.00000 12 -9.3143 2.00000 13 -9.0002 2.00000 14 -8.6174 2.00000 15 -8.4667 2.00000 16 -8.1901 2.00000 17 -7.9166 2.00000 18 -7.6592 2.00000 19 -7.1345 2.00000 20 -6.8490 2.00000 21 -6.7258 2.00000 22 -6.5292 2.00000 23 -6.4625 2.00003 24 -6.1418 2.03542 25 -5.9582 1.98068 26 0.0243 0.00000 27 0.1223 0.00000 28 0.5410 0.00000 29 0.6500 0.00000 30 0.7605 0.00000 31 0.8931 0.00000 32 1.2718 0.00000 33 1.4405 0.00000 34 1.6721 0.00000 35 1.7269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.430E+02 0.172E+03 0.522E+02 0.455E+02 -.188E+03 -.589E+02 -.235E+01 0.162E+02 0.662E+01 -.226E-04 -.796E-04 0.355E-03 -.181E+02 -.403E+02 0.129E+03 0.280E+01 0.356E+02 -.139E+03 0.154E+02 0.467E+01 0.107E+02 0.259E-03 0.240E-03 -.364E-03 0.175E+02 0.624E+02 -.157E+03 -.640E+01 -.662E+02 0.171E+03 -.111E+02 0.389E+01 -.144E+02 -.512E-04 -.443E-03 0.351E-03 0.105E+03 -.142E+03 0.510E+02 -.133E+03 0.137E+03 -.752E+02 0.281E+02 0.517E+01 0.243E+02 -.529E-03 0.536E-03 -.865E-05 0.102E+03 0.142E+03 -.495E+01 -.104E+03 -.144E+03 0.446E+01 0.274E+01 0.228E+01 0.544E+00 -.977E-03 -.237E-03 0.912E-03 -.159E+03 0.600E+02 0.305E+02 0.163E+03 -.607E+02 -.306E+02 -.410E+01 0.680E+00 0.817E-01 0.932E-03 0.607E-03 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2.39588 5.80357 -0.033588 0.021487 0.050809 5.86448 3.42004 4.30423 -0.000586 0.027794 -0.045045 2.52999 5.09441 7.24073 -0.063874 -0.057459 0.077613 5.48896 6.47140 3.64258 -0.049112 0.076265 -0.027843 3.35779 1.11943 6.56050 0.006106 -0.005589 0.025905 2.11294 2.42975 4.89645 -0.108053 -0.008230 -0.053190 6.49805 2.66847 3.19803 0.011738 -0.084371 -0.074107 6.84430 3.71289 5.38398 0.013324 0.003346 0.099586 1.06430 4.91828 7.41289 0.017445 -0.029613 0.016633 3.20744 5.57494 8.48077 -0.015642 0.000314 -0.065870 4.18910 7.08738 3.24793 0.042262 -0.017925 -0.028198 6.55286 6.83177 2.65586 -0.047995 -0.025085 0.029566 5.88273 7.01603 4.98302 -0.010513 -0.048773 0.008855 3.40630 6.82864 6.01395 0.129143 0.024716 0.030888 ----------------------------------------------------------------------------------- total drift: 0.017117 0.001838 0.033216 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4045669976 eV energy without entropy= -90.4246409651 energy(sigma->0) = -90.41125832 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.214 4 1.244 2.949 0.010 4.204 5 0.672 0.961 0.310 1.943 6 0.671 0.962 0.310 1.943 7 0.674 0.959 0.299 1.931 8 0.686 0.978 0.204 1.867 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 157.536 User time (sec): 156.732 System time (sec): 0.804 Elapsed time (sec): 157.877 Maximum memory used (kb): 887884. Average memory used (kb): N/A Minor page faults: 168107 Major page faults: 0 Voluntary context switches: 3529