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 02:07:27 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 0.466 0.241 0.486- 5 1.64 6 1.64 2 0.527 0.482 0.384- 6 1.64 8 1.65 3 0.321 0.362 0.681- 7 1.64 5 1.64 4 0.321 0.609 0.590- 18 0.97 7 1.66 5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.339 0.434- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.539 0.647 0.380- 17 1.49 16 1.50 15 1.50 2 1.65 9 0.331 0.110 0.655- 5 1.49 10 0.211 0.240 0.485- 5 1.49 11 0.650 0.270 0.318- 6 1.48 12 0.683 0.361 0.546- 6 1.49 13 0.121 0.515 0.723- 7 1.49 14 0.332 0.554 0.844- 7 1.49 15 0.406 0.711 0.352- 8 1.50 16 0.631 0.682 0.267- 8 1.50 17 0.595 0.701 0.507- 8 1.49 18 0.291 0.701 0.588- 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) 0.466018080 0.240557460 0.486187930 0.526505230 0.482363770 0.384488020 0.321435920 0.361612630 0.680571140 0.321286940 0.609117810 0.590454220 0.328716920 0.235594360 0.575609430 0.587150250 0.338696410 0.433961090 0.269655760 0.512873490 0.715036380 0.539145800 0.647117760 0.379595310 0.330754360 0.109755380 0.655130190 0.210599410 0.239515290 0.484596500 0.650056080 0.270289350 0.318158830 0.683187180 0.361127170 0.545875240 0.121061150 0.515268790 0.723062190 0.331741550 0.553699000 0.843888470 0.405783370 0.710571860 0.352383660 0.630858390 0.682069630 0.266557040 0.595030570 0.700901200 0.507196880 0.291099150 0.701386650 0.588305430 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) 0.46601808 0.24055746 0.48618793 0.52650523 0.48236377 0.38448802 0.32143592 0.36161263 0.68057114 0.32128694 0.60911781 0.59045422 0.32871692 0.23559436 0.57560943 0.58715025 0.33869641 0.43396109 0.26965576 0.51287349 0.71503638 0.53914580 0.64711776 0.37959531 0.33075436 0.10975538 0.65513019 0.21059941 0.23951529 0.48459650 0.65005608 0.27028935 0.31815883 0.68318718 0.36112717 0.54587524 0.12106115 0.51526879 0.72306219 0.33174155 0.55369900 0.84388847 0.40578337 0.71057186 0.35238366 0.63085839 0.68206963 0.26655704 0.59503057 0.70090120 0.50719688 0.29109915 0.70138665 0.58830543 position of ions in cartesian coordinates (Angst): 4.66018080 2.40557460 4.86187930 5.26505230 4.82363770 3.84488020 3.21435920 3.61612630 6.80571140 3.21286940 6.09117810 5.90454220 3.28716920 2.35594360 5.75609430 5.87150250 3.38696410 4.33961090 2.69655760 5.12873490 7.15036380 5.39145800 6.47117760 3.79595310 3.30754360 1.09755380 6.55130190 2.10599410 2.39515290 4.84596500 6.50056080 2.70289350 3.18158830 6.83187180 3.61127170 5.45875240 1.21061150 5.15268790 7.23062190 3.31741550 5.53699000 8.43888470 4.05783370 7.10571860 3.52383660 6.30858390 6.82069630 2.66557040 5.95030570 7.00901200 5.07196880 2.91099150 7.01386650 5.88305430 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3665270E+03 (-0.1431834E+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 = 953.37001288 -Hartree energ DENC = -2747.60666596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92625202 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00336889 eigenvalues EBANDS = -271.89074978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.52703604 eV energy without entropy = 366.52366715 energy(sigma->0) = 366.52591308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3638144E+03 (-0.3526150E+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 = 953.37001288 -Hartree energ DENC = -2747.60666596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92625202 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144962 eigenvalues EBANDS = -635.70326942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.71259713 eV energy without entropy = 2.71114751 energy(sigma->0) = 2.71211392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9841206E+02 (-0.9810303E+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 = 953.37001288 -Hartree energ DENC = -2747.60666596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92625202 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02577064 eigenvalues EBANDS = -734.13964895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69946138 eV energy without entropy = -95.72523202 energy(sigma->0) = -95.70805160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4472754E+01 (-0.4463171E+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 = 953.37001288 -Hartree energ DENC = -2747.60666596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92625202 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03178066 eigenvalues EBANDS = -738.61841309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17221550 eV energy without entropy = -100.20399616 energy(sigma->0) = -100.18280905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8956863E-01 (-0.8953311E-01) number of electron 50.0000133 magnetization augmentation part 2.6716586 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22201E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2747.60666596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92625202 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03130812 eigenvalues EBANDS = -738.70750918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26178413 eV energy without entropy = -100.29309225 energy(sigma->0) = -100.27222017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8581046E+01 (-0.3066919E+01) number of electron 50.0000114 magnetization augmentation part 2.1115664 magnetization Broyden mixing: rms(total) = 0.11611E+01 rms(broyden)= 0.11608E+01 rms(prec ) = 0.12977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 1.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2850.75836245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62753932 PAW double counting = 3104.09291592 -3042.50349789 entropy T*S EENTRO = 0.02618632 eigenvalues EBANDS = -632.17068296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68073766 eV energy without entropy = -91.70692398 energy(sigma->0) = -91.68946643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8407797E+00 (-0.1824586E+00) number of electron 50.0000113 magnetization augmentation part 2.0251776 magnetization Broyden mixing: rms(total) = 0.48206E+00 rms(broyden)= 0.48199E+00 rms(prec ) = 0.59166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.1394 1.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2877.70280970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73416740 PAW double counting = 4722.69998149 -4661.22636834 entropy T*S EENTRO = 0.02647279 eigenvalues EBANDS = -606.37656565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83995793 eV energy without entropy = -90.86643072 energy(sigma->0) = -90.84878219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4011741E+00 (-0.5628012E-01) number of electron 50.0000113 magnetization augmentation part 2.0479690 magnetization Broyden mixing: rms(total) = 0.16694E+00 rms(broyden)= 0.16692E+00 rms(prec ) = 0.23360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 2.1815 1.0979 1.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2893.29078636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98684305 PAW double counting = 5440.11843663 -5378.65068492 entropy T*S EENTRO = 0.02606807 eigenvalues EBANDS = -591.63382436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43878380 eV energy without entropy = -90.46485187 energy(sigma->0) = -90.44747316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9514015E-01 (-0.1283618E-01) number of electron 50.0000113 magnetization augmentation part 2.0516447 magnetization Broyden mixing: rms(total) = 0.45955E-01 rms(broyden)= 0.45925E-01 rms(prec ) = 0.94135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.2961 1.1551 1.1551 1.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2909.14648914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98097518 PAW double counting = 5738.13070460 -5676.71631896 entropy T*S EENTRO = 0.02508727 eigenvalues EBANDS = -576.62276668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34364365 eV energy without entropy = -90.36873092 energy(sigma->0) = -90.35200608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8468029E-02 (-0.3601347E-02) number of electron 50.0000113 magnetization augmentation part 2.0438950 magnetization Broyden mixing: rms(total) = 0.33413E-01 rms(broyden)= 0.33398E-01 rms(prec ) = 0.66033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.1917 1.7628 1.0851 1.0851 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2915.70125413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26407163 PAW double counting = 5768.45470281 -5707.05274366 entropy T*S EENTRO = 0.02570260 eigenvalues EBANDS = -570.33081896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33517562 eV energy without entropy = -90.36087823 energy(sigma->0) = -90.34374316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.2566359E-02 (-0.8747468E-03) number of electron 50.0000113 magnetization augmentation part 2.0449965 magnetization Broyden mixing: rms(total) = 0.17442E-01 rms(broyden)= 0.17421E-01 rms(prec ) = 0.42957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 2.5029 2.3979 1.0756 1.0756 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2918.96320733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31513083 PAW double counting = 5735.85837671 -5674.42950238 entropy T*S EENTRO = 0.02627113 eigenvalues EBANDS = -567.14997502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33774198 eV energy without entropy = -90.36401312 energy(sigma->0) = -90.34649903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1620981E-02 (-0.3076111E-03) number of electron 50.0000113 magnetization augmentation part 2.0445792 magnetization Broyden mixing: rms(total) = 0.11473E-01 rms(broyden)= 0.11469E-01 rms(prec ) = 0.26223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 2.7292 2.6405 1.1844 1.1844 1.0128 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2922.35962348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41263034 PAW double counting = 5729.49031557 -5668.05046874 entropy T*S EENTRO = 0.02614229 eigenvalues EBANDS = -563.86352302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33936296 eV energy without entropy = -90.36550525 energy(sigma->0) = -90.34807706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4545076E-02 (-0.3262702E-03) number of electron 50.0000113 magnetization augmentation part 2.0456813 magnetization Broyden mixing: rms(total) = 0.86720E-02 rms(broyden)= 0.86653E-02 rms(prec ) = 0.16267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6366 3.4252 2.5711 2.1604 1.1279 1.1279 0.9259 0.8772 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2924.06208426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41800450 PAW double counting = 5713.11911623 -5651.66586848 entropy T*S EENTRO = 0.02609262 eigenvalues EBANDS = -562.18433274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34390804 eV energy without entropy = -90.37000066 energy(sigma->0) = -90.35260558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4279808E-02 (-0.1023879E-03) number of electron 50.0000113 magnetization augmentation part 2.0439616 magnetization Broyden mixing: rms(total) = 0.42042E-02 rms(broyden)= 0.42020E-02 rms(prec ) = 0.82314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 4.5421 2.5900 2.2723 1.1097 1.1097 1.1011 0.9334 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.52886798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45199732 PAW double counting = 5717.21957606 -5655.76832026 entropy T*S EENTRO = 0.02608345 eigenvalues EBANDS = -560.75382051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34818785 eV energy without entropy = -90.37427130 energy(sigma->0) = -90.35688233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2163745E-02 (-0.3169760E-04) number of electron 50.0000113 magnetization augmentation part 2.0442078 magnetization Broyden mixing: rms(total) = 0.23848E-02 rms(broyden)= 0.23831E-02 rms(prec ) = 0.49974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7533 5.2089 2.6476 2.3255 1.2151 1.2151 0.9379 1.0888 1.0888 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.73566702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44375442 PAW double counting = 5713.23933413 -5651.78661170 entropy T*S EENTRO = 0.02611294 eigenvalues EBANDS = -560.54243844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35035159 eV energy without entropy = -90.37646453 energy(sigma->0) = -90.35905591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1740430E-02 (-0.1396346E-04) number of electron 50.0000113 magnetization augmentation part 2.0444996 magnetization Broyden mixing: rms(total) = 0.13972E-02 rms(broyden)= 0.13967E-02 rms(prec ) = 0.29139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 6.0142 2.8519 2.3453 2.0831 0.9087 0.9087 1.1545 1.1545 1.1053 1.1053 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.80039287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43811094 PAW double counting = 5712.95271733 -5651.50003294 entropy T*S EENTRO = 0.02610936 eigenvalues EBANDS = -560.47376792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35209202 eV energy without entropy = -90.37820139 energy(sigma->0) = -90.36079514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1154015E-02 (-0.1186191E-04) number of electron 50.0000113 magnetization augmentation part 2.0445197 magnetization Broyden mixing: rms(total) = 0.70160E-03 rms(broyden)= 0.70142E-03 rms(prec ) = 0.12633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 7.0410 3.6198 2.5249 2.3187 0.9056 0.9056 1.2377 1.2377 1.1389 1.1389 1.0202 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.82393526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43382854 PAW double counting = 5713.61869391 -5652.16633835 entropy T*S EENTRO = 0.02612269 eigenvalues EBANDS = -560.44678164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35324604 eV energy without entropy = -90.37936872 energy(sigma->0) = -90.36195360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3099854E-03 (-0.3021039E-05) number of electron 50.0000113 magnetization augmentation part 2.0444699 magnetization Broyden mixing: rms(total) = 0.44894E-03 rms(broyden)= 0.44864E-03 rms(prec ) = 0.70842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9705 7.2140 3.7736 2.4718 2.2819 1.4694 1.2492 1.2492 0.9046 0.9046 1.1464 1.1464 0.9070 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.81785941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43314164 PAW double counting = 5714.51263010 -5653.06015415 entropy T*S EENTRO = 0.02611578 eigenvalues EBANDS = -560.45259406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35355602 eV energy without entropy = -90.37967180 energy(sigma->0) = -90.36226128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1094379E-03 (-0.6852006E-06) number of electron 50.0000113 magnetization augmentation part 2.0444701 magnetization Broyden mixing: rms(total) = 0.23020E-03 rms(broyden)= 0.23012E-03 rms(prec ) = 0.39237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0519 7.6181 4.4122 2.6688 2.2786 2.2786 0.9053 0.9053 1.2374 1.2374 1.1396 1.1396 1.0008 0.9522 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.80372453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43324688 PAW double counting = 5714.65559914 -5653.20296468 entropy T*S EENTRO = 0.02611107 eigenvalues EBANDS = -560.46709743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35366546 eV energy without entropy = -90.37977653 energy(sigma->0) = -90.36236915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.6430326E-04 (-0.1031809E-05) number of electron 50.0000113 magnetization augmentation part 2.0444566 magnetization Broyden mixing: rms(total) = 0.24797E-03 rms(broyden)= 0.24780E-03 rms(prec ) = 0.33266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0195 7.6963 4.5601 2.7274 2.4661 2.0906 1.2157 1.2157 0.9046 0.9046 1.3151 1.0993 1.0993 1.0419 1.0419 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.80411755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43363724 PAW double counting = 5714.60755607 -5653.15494332 entropy T*S EENTRO = 0.02611402 eigenvalues EBANDS = -560.46714030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35372977 eV energy without entropy = -90.37984379 energy(sigma->0) = -90.36243444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1164872E-04 (-0.1963182E-06) number of electron 50.0000113 magnetization augmentation part 2.0444338 magnetization Broyden mixing: rms(total) = 0.16474E-03 rms(broyden)= 0.16467E-03 rms(prec ) = 0.21847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0146 7.7511 4.8006 2.8792 2.4852 2.1624 1.3593 1.3593 0.9054 0.9054 1.1748 1.1748 1.1858 1.1858 1.0083 0.9481 0.9481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.80860005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43369951 PAW double counting = 5714.50604008 -5653.05354741 entropy T*S EENTRO = 0.02611680 eigenvalues EBANDS = -560.46261443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35374141 eV energy without entropy = -90.37985822 energy(sigma->0) = -90.36244702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.6392835E-05 (-0.1736149E-06) number of electron 50.0000113 magnetization augmentation part 2.0444338 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.37001288 -Hartree energ DENC = -2925.80875536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43366554 PAW double counting = 5714.40798813 -5652.95554070 entropy T*S EENTRO = 0.02611583 eigenvalues EBANDS = -560.46238532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35374781 eV energy without entropy = -90.37986364 energy(sigma->0) = -90.36245308 -------------------------------------------------------------------------------------------------------- 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 -79.6559 2 -79.5221 3 -79.6920 4 -79.6700 5 -93.1322 6 -93.0353 7 -92.9898 8 -92.5991 9 -39.6982 10 -39.6617 11 -39.5957 12 -39.6078 13 -39.5212 14 -39.5227 15 -39.4911 16 -39.4057 17 -39.5440 18 -44.0494 E-fermi : -5.7130 XC(G=0): -2.6466 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2742 2.00000 2 -23.9688 2.00000 3 -23.6118 2.00000 4 -23.2933 2.00000 5 -14.0478 2.00000 6 -13.3394 2.00000 7 -12.4761 2.00000 8 -11.4585 2.00000 9 -10.4360 2.00000 10 -9.9851 2.00000 11 -9.4018 2.00000 12 -9.2943 2.00000 13 -8.8857 2.00000 14 -8.7216 2.00000 15 -8.3181 2.00000 16 -8.0985 2.00000 17 -7.8309 2.00000 18 -7.3154 2.00000 19 -7.2531 2.00000 20 -7.0882 2.00000 21 -6.7560 2.00000 22 -6.2703 2.00059 23 -6.2590 2.00078 24 -5.9801 2.06768 25 -5.8533 1.92052 26 -0.0344 0.00000 27 0.2278 0.00000 28 0.4206 0.00000 29 0.6454 0.00000 30 0.8874 0.00000 31 1.2320 0.00000 32 1.3825 0.00000 33 1.4701 0.00000 34 1.6178 0.00000 35 1.6990 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2747 2.00000 2 -23.9695 2.00000 3 -23.6122 2.00000 4 -23.2939 2.00000 5 -14.0480 2.00000 6 -13.3397 2.00000 7 -12.4766 2.00000 8 -11.4591 2.00000 9 -10.4348 2.00000 10 -9.9862 2.00000 11 -9.4039 2.00000 12 -9.2944 2.00000 13 -8.8849 2.00000 14 -8.7219 2.00000 15 -8.3185 2.00000 16 -8.0991 2.00000 17 -7.8316 2.00000 18 -7.3163 2.00000 19 -7.2540 2.00000 20 -7.0906 2.00000 21 -6.7569 2.00000 22 -6.2699 2.00059 23 -6.2603 2.00076 24 -5.9758 2.06876 25 -5.8599 1.94263 26 0.1121 0.00000 27 0.2423 0.00000 28 0.4503 0.00000 29 0.6300 0.00000 30 0.8019 0.00000 31 0.9798 0.00000 32 1.3536 0.00000 33 1.3893 0.00000 34 1.6410 0.00000 35 1.7853 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.456E+02 0.186E+03 0.590E+02 0.492E+02 -.204E+03 -.665E+02 -.357E+01 0.180E+02 0.757E+01 0.364E-03 -.284E-03 -.970E-04 -.326E+02 -.401E+02 0.134E+03 0.181E+02 0.366E+02 -.143E+03 0.145E+02 0.360E+01 0.899E+01 -.414E-04 0.131E-03 -.635E-04 0.410E+02 0.723E+02 -.162E+03 -.319E+02 -.779E+02 0.176E+03 -.905E+01 0.548E+01 -.139E+02 0.987E-04 -.232E-03 0.221E-03 0.344E+02 -.134E+03 0.269E+02 -.126E+02 0.115E+03 -.498E+02 -.218E+02 0.197E+02 0.230E+02 0.624E-03 0.391E-04 -.445E-03 0.109E+03 0.143E+03 -.500E+01 -.112E+03 -.145E+03 0.457E+01 0.250E+01 0.224E+01 0.464E+00 -.431E-03 0.206E-03 0.620E-03 -.166E+03 0.615E+02 0.354E+02 0.170E+03 -.619E+02 -.356E+02 -.364E+01 0.412E+00 0.146E+00 0.334E-03 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3.28717 2.35594 5.75609 -0.050876 0.022313 0.031261 5.87150 3.38696 4.33961 -0.068293 0.047125 -0.035988 2.69656 5.12873 7.15036 -0.046312 0.021038 0.046608 5.39146 6.47118 3.79595 -0.136689 0.022221 -0.106389 3.30754 1.09755 6.55130 0.016065 0.020304 -0.008801 2.10599 2.39515 4.84597 0.024537 0.001227 -0.008185 6.50056 2.70289 3.18159 0.043748 -0.020252 0.004587 6.83187 3.61127 5.45875 0.019015 -0.009297 -0.008983 1.21061 5.15269 7.23062 -0.061601 0.003134 0.035061 3.31742 5.53699 8.43888 -0.006682 -0.019364 0.023288 4.05783 7.10572 3.52384 0.187018 -0.148278 -0.001355 6.30858 6.82070 2.66557 0.008581 0.015138 0.054946 5.95031 7.00901 5.07197 0.025579 -0.018464 -0.023089 2.91099 7.01387 5.88305 -0.000722 -0.044325 -0.018283 ----------------------------------------------------------------------------------- total drift: 0.020715 0.002475 -0.015551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3537478066 eV energy without entropy= -90.3798636369 energy(sigma->0) = -90.36245308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.974 0.005 4.215 2 1.233 2.975 0.005 4.213 3 1.234 2.981 0.005 4.219 4 1.245 2.950 0.010 4.205 5 0.671 0.957 0.308 1.936 6 0.671 0.958 0.309 1.938 7 0.674 0.964 0.303 1.942 8 0.685 0.967 0.201 1.853 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 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): 156.980 User time (sec): 156.192 System time (sec): 0.788 Elapsed time (sec): 157.095 Maximum memory used (kb): 894944. Average memory used (kb): N/A Minor page faults: 169345 Major page faults: 0 Voluntary context switches: 3026