./iterations/neb0_image07_iter45_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:34:16 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 0.470 0.220 0.483- 5 1.64 6 1.64 2 0.548 0.462 0.400- 6 1.63 8 1.65 3 0.334 0.355 0.672- 5 1.64 7 1.65 4 0.365 0.590 0.550- 7 1.65 8 1.68 5 0.332 0.226 0.571- 9 1.47 10 1.49 1 1.64 3 1.64 6 0.599 0.313 0.442- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.297 0.515 0.680- 14 1.49 13 1.50 3 1.65 4 1.65 8 0.501 0.611 0.454- 16 1.49 17 1.51 2 1.65 4 1.68 9 0.329 0.108 0.660- 5 1.47 10 0.215 0.234 0.480- 5 1.49 11 0.663 0.250 0.326- 6 1.48 12 0.694 0.330 0.556- 6 1.49 13 0.148 0.534 0.680- 7 1.50 14 0.351 0.570 0.809- 7 1.49 15 0.344 0.809 0.418- 18 0.74 16 0.489 0.683 0.325- 8 1.49 17 0.601 0.681 0.542- 8 1.51 18 0.329 0.780 0.484- 15 0.74 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) 0.469618010 0.219590640 0.482600670 0.548351460 0.462393520 0.400497690 0.333907900 0.355229640 0.671603010 0.364517320 0.590205680 0.549500520 0.332253360 0.225582330 0.571166440 0.598780980 0.313146080 0.442493440 0.296999770 0.515400760 0.680442080 0.501423140 0.610739510 0.453927030 0.328955440 0.108149320 0.659642980 0.215430730 0.234010560 0.479723500 0.663376380 0.250179750 0.325569090 0.693615390 0.329889260 0.555561880 0.148419330 0.534342980 0.680448310 0.350571630 0.569896080 0.808616780 0.344227280 0.809032690 0.417666800 0.489198970 0.683431600 0.324902250 0.601110800 0.681274540 0.542271600 0.329328270 0.780023020 0.484423930 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) 0.46961801 0.21959064 0.48260067 0.54835146 0.46239352 0.40049769 0.33390790 0.35522964 0.67160301 0.36451732 0.59020568 0.54950052 0.33225336 0.22558233 0.57116644 0.59878098 0.31314608 0.44249344 0.29699977 0.51540076 0.68044208 0.50142314 0.61073951 0.45392703 0.32895544 0.10814932 0.65964298 0.21543073 0.23401056 0.47972350 0.66337638 0.25017975 0.32556909 0.69361539 0.32988926 0.55556188 0.14841933 0.53434298 0.68044831 0.35057163 0.56989608 0.80861678 0.34422728 0.80903269 0.41766680 0.48919897 0.68343160 0.32490225 0.60111080 0.68127454 0.54227160 0.32932827 0.78002302 0.48442393 position of ions in cartesian coordinates (Angst): 4.69618010 2.19590640 4.82600670 5.48351460 4.62393520 4.00497690 3.33907900 3.55229640 6.71603010 3.64517320 5.90205680 5.49500520 3.32253360 2.25582330 5.71166440 5.98780980 3.13146080 4.42493440 2.96999770 5.15400760 6.80442080 5.01423140 6.10739510 4.53927030 3.28955440 1.08149320 6.59642980 2.15430730 2.34010560 4.79723500 6.63376380 2.50179750 3.25569090 6.93615390 3.29889260 5.55561880 1.48419330 5.34342980 6.80448310 3.50571630 5.69896080 8.08616780 3.44227280 8.09032690 4.17666800 4.89198970 6.83431600 3.24902250 6.01110800 6.81274540 5.42271600 3.29328270 7.80023020 4.84423930 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3743676E+03 (-0.1431173E+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 = 1125.02876134 -Hartree energ DENC = -2915.60151659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39107048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00224231 eigenvalues EBANDS = -268.17781360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.36756192 eV energy without entropy = 374.36531962 energy(sigma->0) = 374.36681449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3705353E+03 (-0.3575897E+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 = 1125.02876134 -Hartree energ DENC = -2915.60151659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39107048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00476573 eigenvalues EBANDS = -638.71559441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.83230454 eV energy without entropy = 3.82753881 energy(sigma->0) = 3.83071596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001423E+03 (-0.9980406E+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 = 1125.02876134 -Hartree energ DENC = -2915.60151659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39107048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01467241 eigenvalues EBANDS = -738.86782148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.31001585 eV energy without entropy = -96.32468826 energy(sigma->0) = -96.31490665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4428331E+01 (-0.4417434E+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 = 1125.02876134 -Hartree energ DENC = -2915.60151659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39107048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01827897 eigenvalues EBANDS = -743.29975893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.73834674 eV energy without entropy = -100.75662571 energy(sigma->0) = -100.74443973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8769115E-01 (-0.8765704E-01) number of electron 50.0000144 magnetization augmentation part 2.6963313 magnetization Broyden mixing: rms(total) = 0.22658E+01 rms(broyden)= 0.22649E+01 rms(prec ) = 0.27685E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -2915.60151659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39107048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01794553 eigenvalues EBANDS = -743.38711665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.82603789 eV energy without entropy = -100.84398342 energy(sigma->0) = -100.83201974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8612964E+01 (-0.3056180E+01) number of electron 50.0000123 magnetization augmentation part 2.1298953 magnetization Broyden mixing: rms(total) = 0.11861E+01 rms(broyden)= 0.11857E+01 rms(prec ) = 0.13191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 1.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3017.41857533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15025538 PAW double counting = 3147.97419851 -3086.35428946 entropy T*S EENTRO = 0.02514969 eigenvalues EBANDS = -638.25372475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.21307343 eV energy without entropy = -92.23822312 energy(sigma->0) = -92.22145666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8700521E+00 (-0.1677189E+00) number of electron 50.0000121 magnetization augmentation part 2.0414677 magnetization Broyden mixing: rms(total) = 0.48220E+00 rms(broyden)= 0.48213E+00 rms(prec ) = 0.58743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1121 1.4406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3044.29060868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30914878 PAW double counting = 4854.58727843 -4793.09230283 entropy T*S EENTRO = 0.02162985 eigenvalues EBANDS = -612.54207942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34302134 eV energy without entropy = -91.36465118 energy(sigma->0) = -91.35023128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3839203E+00 (-0.5677384E-01) number of electron 50.0000122 magnetization augmentation part 2.0613144 magnetization Broyden mixing: rms(total) = 0.16388E+00 rms(broyden)= 0.16386E+00 rms(prec ) = 0.22451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.1752 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3060.12441035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59400271 PAW double counting = 5614.12726393 -5552.63915641 entropy T*S EENTRO = 0.01811187 eigenvalues EBANDS = -597.59882531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95910102 eV energy without entropy = -90.97721289 energy(sigma->0) = -90.96513831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8582576E-01 (-0.1301866E-01) number of electron 50.0000121 magnetization augmentation part 2.0632570 magnetization Broyden mixing: rms(total) = 0.43361E-01 rms(broyden)= 0.43338E-01 rms(prec ) = 0.87852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 2.4398 1.0947 1.0947 1.6457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3076.11320864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58618717 PAW double counting = 5906.82448659 -5845.39058756 entropy T*S EENTRO = 0.01791920 eigenvalues EBANDS = -582.46198455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87327526 eV energy without entropy = -90.89119445 energy(sigma->0) = -90.87924832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1027874E-01 (-0.4492697E-02) number of electron 50.0000121 magnetization augmentation part 2.0531393 magnetization Broyden mixing: rms(total) = 0.30681E-01 rms(broyden)= 0.30668E-01 rms(prec ) = 0.54673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 2.4809 2.4809 0.9559 1.1619 1.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3086.13950444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98275640 PAW double counting = 5926.01928772 -5864.60018181 entropy T*S EENTRO = 0.01871730 eigenvalues EBANDS = -572.80798423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86299652 eV energy without entropy = -90.88171382 energy(sigma->0) = -90.86923562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4990413E-02 (-0.1448576E-02) number of electron 50.0000121 magnetization augmentation part 2.0613006 magnetization Broyden mixing: rms(total) = 0.17625E-01 rms(broyden)= 0.17615E-01 rms(prec ) = 0.32476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5844 2.4960 2.4960 0.9189 1.1551 1.1551 1.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3087.64397588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88507788 PAW double counting = 5832.98476820 -5771.51615517 entropy T*S EENTRO = 0.01865017 eigenvalues EBANDS = -571.26026467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86798694 eV energy without entropy = -90.88663711 energy(sigma->0) = -90.87420366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1849798E-02 (-0.2222305E-03) number of electron 50.0000121 magnetization augmentation part 2.0608906 magnetization Broyden mixing: rms(total) = 0.13121E-01 rms(broyden)= 0.13121E-01 rms(prec ) = 0.23121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 3.3123 2.5978 1.7678 0.9582 1.1146 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3090.01507636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97056862 PAW double counting = 5852.59192018 -5791.12426761 entropy T*S EENTRO = 0.01859268 eigenvalues EBANDS = -568.97548678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86983673 eV energy without entropy = -90.88842942 energy(sigma->0) = -90.87603430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4525955E-02 (-0.4052157E-03) number of electron 50.0000121 magnetization augmentation part 2.0565268 magnetization Broyden mixing: rms(total) = 0.70993E-02 rms(broyden)= 0.70904E-02 rms(prec ) = 0.11717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7118 3.7813 2.3390 2.3390 0.9460 1.1267 1.1267 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3092.53204623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02414553 PAW double counting = 5863.96422821 -5802.49753694 entropy T*S EENTRO = 0.01867630 eigenvalues EBANDS = -566.51574210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87436269 eV energy without entropy = -90.89303899 energy(sigma->0) = -90.88058812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1622310E-02 (-0.4754646E-04) number of electron 50.0000121 magnetization augmentation part 2.0573465 magnetization Broyden mixing: rms(total) = 0.43218E-02 rms(broyden)= 0.43213E-02 rms(prec ) = 0.77397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8695 5.0120 2.6248 2.3781 0.9392 1.1576 1.2180 1.2180 1.1389 1.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3092.88693592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02720303 PAW double counting = 5864.30572281 -5802.83645638 entropy T*S EENTRO = 0.01870043 eigenvalues EBANDS = -566.16813150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87598500 eV energy without entropy = -90.89468543 energy(sigma->0) = -90.88221848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3435421E-02 (-0.7824910E-04) number of electron 50.0000121 magnetization augmentation part 2.0577215 magnetization Broyden mixing: rms(total) = 0.31693E-02 rms(broyden)= 0.31664E-02 rms(prec ) = 0.47477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 5.8565 2.7018 2.3056 1.7242 1.0618 1.0618 0.9256 0.9256 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.22473672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02347699 PAW double counting = 5863.08848800 -5801.62173639 entropy T*S EENTRO = 0.01878276 eigenvalues EBANDS = -565.82760760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87942042 eV energy without entropy = -90.89820318 energy(sigma->0) = -90.88568134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7772345E-03 (-0.7498737E-05) number of electron 50.0000121 magnetization augmentation part 2.0578480 magnetization Broyden mixing: rms(total) = 0.21865E-02 rms(broyden)= 0.21864E-02 rms(prec ) = 0.33442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 6.1905 2.7414 2.5240 1.7975 0.9060 1.0331 1.0331 1.1027 1.1027 1.0771 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.21998931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01783951 PAW double counting = 5860.21891597 -5798.75123008 entropy T*S EENTRO = 0.01876765 eigenvalues EBANDS = -565.82841393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88019765 eV energy without entropy = -90.89896530 energy(sigma->0) = -90.88645354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.8164485E-03 (-0.1514145E-04) number of electron 50.0000121 magnetization augmentation part 2.0580206 magnetization Broyden mixing: rms(total) = 0.10740E-02 rms(broyden)= 0.10717E-02 rms(prec ) = 0.17576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0029 7.1029 3.3705 2.5757 2.1434 1.1108 1.1108 1.4567 1.1144 1.1144 0.9225 1.0064 1.0064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.21957358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01586625 PAW double counting = 5861.47372067 -5800.00555457 entropy T*S EENTRO = 0.01871262 eigenvalues EBANDS = -565.82809802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88101410 eV energy without entropy = -90.89972672 energy(sigma->0) = -90.88725164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4858105E-03 (-0.5078756E-05) number of electron 50.0000121 magnetization augmentation part 2.0580251 magnetization Broyden mixing: rms(total) = 0.11073E-02 rms(broyden)= 0.11071E-02 rms(prec ) = 0.13973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9985 7.3044 3.7243 2.4816 2.4816 1.5836 1.0702 1.0702 1.0908 1.0908 1.1067 1.1067 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.14360201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01132336 PAW double counting = 5860.61526647 -5799.14717020 entropy T*S EENTRO = 0.01871307 eigenvalues EBANDS = -565.89994313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88149991 eV energy without entropy = -90.90021298 energy(sigma->0) = -90.88773760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1025162E-03 (-0.8185738E-06) number of electron 50.0000121 magnetization augmentation part 2.0580459 magnetization Broyden mixing: rms(total) = 0.70607E-03 rms(broyden)= 0.70601E-03 rms(prec ) = 0.90868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0604 7.5612 4.4132 2.6546 2.1668 2.1668 1.1353 1.1353 1.1302 1.1302 1.2032 1.2032 0.9310 1.0069 1.0069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.12318962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01009779 PAW double counting = 5860.47085640 -5799.00244870 entropy T*S EENTRO = 0.01872651 eigenvalues EBANDS = -565.91955733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88160243 eV energy without entropy = -90.90032894 energy(sigma->0) = -90.88784460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6871200E-04 (-0.2219457E-05) number of electron 50.0000121 magnetization augmentation part 2.0578200 magnetization Broyden mixing: rms(total) = 0.45115E-03 rms(broyden)= 0.45035E-03 rms(prec ) = 0.57372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 7.5861 4.4602 2.6533 2.4070 1.9915 1.1306 1.1306 1.1110 1.1110 1.1674 1.1674 1.0310 1.0310 0.9605 0.7400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.14772002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01244867 PAW double counting = 5861.62129236 -5800.15352745 entropy T*S EENTRO = 0.01874834 eigenvalues EBANDS = -565.89682558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88167114 eV energy without entropy = -90.90041949 energy(sigma->0) = -90.88792059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1072082E-04 (-0.2364410E-06) number of electron 50.0000121 magnetization augmentation part 2.0578485 magnetization Broyden mixing: rms(total) = 0.34078E-03 rms(broyden)= 0.34074E-03 rms(prec ) = 0.42655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0139 7.8205 4.7453 2.6697 2.6697 1.9990 1.1758 1.1758 1.5444 1.2511 1.2511 1.1495 1.1495 0.9053 0.9053 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.14215722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01207070 PAW double counting = 5861.35039302 -5799.88255350 entropy T*S EENTRO = 0.01873683 eigenvalues EBANDS = -565.90208423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88168186 eV energy without entropy = -90.90041869 energy(sigma->0) = -90.88792747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.1200971E-04 (-0.2749905E-06) number of electron 50.0000121 magnetization augmentation part 2.0578879 magnetization Broyden mixing: rms(total) = 0.16846E-03 rms(broyden)= 0.16822E-03 rms(prec ) = 0.21476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9569 7.8700 4.8551 2.7209 2.7209 2.0679 1.7279 1.1452 1.1452 1.0127 1.0127 1.0985 1.0985 1.0410 1.0410 0.9169 0.9169 0.8754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.14084792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01197346 PAW double counting = 5861.14980692 -5799.68195797 entropy T*S EENTRO = 0.01872794 eigenvalues EBANDS = -565.90330885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88169387 eV energy without entropy = -90.90042181 energy(sigma->0) = -90.88793652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1470482E-05 (-0.3983920E-07) number of electron 50.0000121 magnetization augmentation part 2.0578879 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.02876134 -Hartree energ DENC = -3093.14197169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01201276 PAW double counting = 5861.13948524 -5799.67162018 entropy T*S EENTRO = 0.01873345 eigenvalues EBANDS = -565.90224745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88169534 eV energy without entropy = -90.90042879 energy(sigma->0) = -90.88793982 -------------------------------------------------------------------------------------------------------- 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 -79.6783 2 -79.6903 3 -79.6777 4 -79.6684 5 -93.0522 6 -93.0660 7 -93.1992 8 -93.3008 9 -39.6485 10 -39.7039 11 -39.6920 12 -39.6735 13 -39.6769 14 -39.6915 15 -40.4062 16 -39.7444 17 -39.6806 18 -40.5617 E-fermi : -5.7614 XC(G=0): -2.5737 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3229 2.00000 2 -23.7938 2.00000 3 -23.7426 2.00000 4 -23.1903 2.00000 5 -14.2574 2.00000 6 -13.0320 2.00000 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-.295E+00 0.119E+02 0.164E+02 0.130E-02 -.475E-03 0.179E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69618 2.19591 4.82601 0.277066 -0.028566 -0.097573 5.48351 4.62394 4.00498 0.069980 0.346439 0.042272 3.33908 3.55230 6.71603 -0.120657 0.283863 0.247478 3.64517 5.90206 5.49501 0.406641 -0.107327 -0.245716 3.32253 2.25582 5.71166 -0.077157 -0.036687 0.173319 5.98781 3.13146 4.42493 0.023901 -0.206449 0.008356 2.97000 5.15401 6.80442 0.064310 0.003010 -0.164113 5.01423 6.10740 4.53927 -0.160155 -0.258899 0.427760 3.28955 1.08149 6.59643 -0.064652 -0.306119 0.039913 2.15431 2.34011 4.79723 -0.045583 -0.027700 -0.057787 6.63376 2.50180 3.25569 0.056960 -0.065339 -0.098552 6.93615 3.29889 5.55562 0.028047 -0.156573 0.161928 1.48419 5.34343 6.80448 0.169175 0.001036 -0.207522 3.50572 5.69896 8.08617 0.127263 -0.053605 -0.131686 3.44227 8.09033 4.17667 -0.082416 0.534729 -0.283312 4.89199 6.83432 3.24902 -0.306701 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2.963 0.005 4.202 5 0.676 0.969 0.313 1.958 6 0.674 0.969 0.313 1.956 7 0.670 0.948 0.300 1.918 8 0.670 0.931 0.288 1.889 9 0.154 0.001 0.000 0.155 10 0.152 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 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.161 0.001 0.000 0.163 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.150 18 0.158 0.002 0.000 0.160 -------------------------------------------------- tot 9.17 15.71 1.23 26.12 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): 161.742 User time (sec): 160.578 System time (sec): 1.164 Elapsed time (sec): 161.994 Maximum memory used (kb): 887060. Average memory used (kb): N/A Minor page faults: 148806 Major page faults: 0 Voluntary context switches: 3669