iterations/neb0_image06_iter98_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 2024.09.30 01:02:58 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 0.471 0.223 0.491- 6 1.64 5 1.65 2 0.549 0.472 0.408- 6 1.62 8 1.64 3 0.325 0.353 0.679- 5 1.65 7 1.65 4 0.362 0.584 0.542- 7 1.65 8 1.70 5 0.330 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.65 6 0.595 0.321 0.446- 11 1.48 12 1.49 2 1.62 1 1.64 7 0.294 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.496 0.622 0.447- 17 1.49 16 1.51 2 1.64 4 1.70 9 0.327 0.100 0.661- 5 1.49 10 0.215 0.230 0.484- 5 1.49 11 0.654 0.268 0.321- 6 1.48 12 0.692 0.327 0.559- 6 1.49 13 0.148 0.540 0.669- 7 1.49 14 0.356 0.573 0.799- 7 1.49 15 0.367 0.797 0.440- 16 0.504 0.679 0.307- 8 1.51 17 0.595 0.695 0.532- 8 1.49 18 0.330 0.751 0.491- 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) 0.470772570 0.223428940 0.490660850 0.549045350 0.471920810 0.408125720 0.325228650 0.352946950 0.679339980 0.361572920 0.583693880 0.542495010 0.330419980 0.223036730 0.578142040 0.595409570 0.320892010 0.446018780 0.294494050 0.514879540 0.676500520 0.496411400 0.621906170 0.446699120 0.327198760 0.099522540 0.661260090 0.214734220 0.230220080 0.484036190 0.653787130 0.267758190 0.320767600 0.692122470 0.327175800 0.559454930 0.147616160 0.540314530 0.669397310 0.355996310 0.572620990 0.799150290 0.367457700 0.796903880 0.439953580 0.503530130 0.678616220 0.306684970 0.594509310 0.695428990 0.531708950 0.329779410 0.751251730 0.490662080 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) 0.47077257 0.22342894 0.49066085 0.54904535 0.47192081 0.40812572 0.32522865 0.35294695 0.67933998 0.36157292 0.58369388 0.54249501 0.33041998 0.22303673 0.57814204 0.59540957 0.32089201 0.44601878 0.29449405 0.51487954 0.67650052 0.49641140 0.62190617 0.44669912 0.32719876 0.09952254 0.66126009 0.21473422 0.23022008 0.48403619 0.65378713 0.26775819 0.32076760 0.69212247 0.32717580 0.55945493 0.14761616 0.54031453 0.66939731 0.35599631 0.57262099 0.79915029 0.36745770 0.79690388 0.43995358 0.50353013 0.67861622 0.30668497 0.59450931 0.69542899 0.53170895 0.32977941 0.75125173 0.49066208 position of ions in cartesian coordinates (Angst): 4.70772570 2.23428940 4.90660850 5.49045350 4.71920810 4.08125720 3.25228650 3.52946950 6.79339980 3.61572920 5.83693880 5.42495010 3.30419980 2.23036730 5.78142040 5.95409570 3.20892010 4.46018780 2.94494050 5.14879540 6.76500520 4.96411400 6.21906170 4.46699120 3.27198760 0.99522540 6.61260090 2.14734220 2.30220080 4.84036190 6.53787130 2.67758190 3.20767600 6.92122470 3.27175800 5.59454930 1.47616160 5.40314530 6.69397310 3.55996310 5.72620990 7.99150290 3.67457700 7.96903880 4.39953580 5.03530130 6.78616220 3.06684970 5.94509310 6.95428990 5.31708950 3.29779410 7.51251730 4.90662080 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 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) : 0.3748783E+03 (-0.1430564E+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 = 1138.08282822 -Hartree energ DENC = -2929.17259730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53586922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00147587 eigenvalues EBANDS = -267.29111756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.87832470 eV energy without entropy = 374.87980056 energy(sigma->0) = 374.87881665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3713058E+03 (-0.3591950E+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 = 1138.08282822 -Hartree energ DENC = -2929.17259730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53586922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00867633 eigenvalues EBANDS = -638.60709664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.57249781 eV energy without entropy = 3.56382149 energy(sigma->0) = 3.56960570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9917268E+02 (-0.9884826E+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 = 1138.08282822 -Hartree energ DENC = -2929.17259730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53586922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01527505 eigenvalues EBANDS = -737.78637246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60017928 eV energy without entropy = -95.61545434 energy(sigma->0) = -95.60527097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4580711E+01 (-0.4569750E+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 = 1138.08282822 -Hartree energ DENC = -2929.17259730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53586922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01880616 eigenvalues EBANDS = -742.37061480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18089052 eV energy without entropy = -100.19969668 energy(sigma->0) = -100.18715924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9402585E-01 (-0.9398550E-01) number of electron 50.0000087 magnetization augmentation part 2.6999747 magnetization Broyden mixing: rms(total) = 0.22540E+01 rms(broyden)= 0.22531E+01 rms(prec ) = 0.27578E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -2929.17259730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53586922 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846030 eigenvalues EBANDS = -742.46429479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27491637 eV energy without entropy = -100.29337667 energy(sigma->0) = -100.28106980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8599188E+01 (-0.3094793E+01) number of electron 50.0000075 magnetization augmentation part 2.1319462 magnetization Broyden mixing: rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01 rms(prec ) = 0.13044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 1.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3031.66072724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.24651573 PAW double counting = 3134.57651397 -3072.95299210 entropy T*S EENTRO = 0.02100075 eigenvalues EBANDS = -636.62401900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67572848 eV energy without entropy = -91.69672923 energy(sigma->0) = -91.68272873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8233395E+00 (-0.1707334E+00) number of electron 50.0000074 magnetization augmentation part 2.0423152 magnetization Broyden mixing: rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00 rms(prec ) = 0.58597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 1.1252 1.4148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3058.44539685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34864738 PAW double counting = 4805.49349610 -4743.98657138 entropy T*S EENTRO = 0.01877249 eigenvalues EBANDS = -610.99931617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85238901 eV energy without entropy = -90.87116151 energy(sigma->0) = -90.85864651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3813879E+00 (-0.5352926E-01) number of electron 50.0000074 magnetization augmentation part 2.0627118 magnetization Broyden mixing: rms(total) = 0.16574E+00 rms(broyden)= 0.16573E+00 rms(prec ) = 0.22768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.1876 1.1100 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3074.20205323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.59276853 PAW double counting = 5541.71622559 -5480.20881406 entropy T*S EENTRO = 0.01543359 eigenvalues EBANDS = -596.10254090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47100107 eV energy without entropy = -90.48643465 energy(sigma->0) = -90.47614559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9108330E-01 (-0.1306423E-01) number of electron 50.0000073 magnetization augmentation part 2.0646873 magnetization Broyden mixing: rms(total) = 0.42067E-01 rms(broyden)= 0.42046E-01 rms(prec ) = 0.87347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5620 2.4233 1.0946 1.0946 1.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3090.69991616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60179405 PAW double counting = 5838.17889356 -5776.72409048 entropy T*S EENTRO = 0.01397915 eigenvalues EBANDS = -580.46855729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37991776 eV energy without entropy = -90.39389691 energy(sigma->0) = -90.38457748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1027144E-01 (-0.4704675E-02) number of electron 50.0000073 magnetization augmentation part 2.0546127 magnetization Broyden mixing: rms(total) = 0.30984E-01 rms(broyden)= 0.30972E-01 rms(prec ) = 0.54765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 2.4975 2.4975 0.9484 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3100.70102540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99324164 PAW double counting = 5853.55792575 -5792.11606421 entropy T*S EENTRO = 0.01338669 eigenvalues EBANDS = -570.83509021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36964632 eV energy without entropy = -90.38303301 energy(sigma->0) = -90.37410855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4572361E-02 (-0.1296558E-02) number of electron 50.0000073 magnetization augmentation part 2.0618812 magnetization Broyden mixing: rms(total) = 0.16359E-01 rms(broyden)= 0.16351E-01 rms(prec ) = 0.31313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6099 2.7002 2.2272 0.9364 1.1447 1.1447 1.5062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3102.21922583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90317071 PAW double counting = 5763.87891824 -5702.38909208 entropy T*S EENTRO = 0.01312507 eigenvalues EBANDS = -569.27909420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37421868 eV energy without entropy = -90.38734375 energy(sigma->0) = -90.37859370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.2136357E-02 (-0.2511766E-03) number of electron 50.0000073 magnetization augmentation part 2.0620489 magnetization Broyden mixing: rms(total) = 0.12750E-01 rms(broyden)= 0.12749E-01 rms(prec ) = 0.22285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7517 3.4450 2.6381 1.7888 0.9556 1.1224 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3104.69060815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98968783 PAW double counting = 5783.75835769 -5722.26748457 entropy T*S EENTRO = 0.01290619 eigenvalues EBANDS = -566.89719345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37635504 eV energy without entropy = -90.38926123 energy(sigma->0) = -90.38065710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4699315E-02 (-0.3519566E-03) number of electron 50.0000073 magnetization augmentation part 2.0577353 magnetization Broyden mixing: rms(total) = 0.68788E-02 rms(broyden)= 0.68716E-02 rms(prec ) = 0.11267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7388 3.9307 2.5056 2.2472 0.9552 1.0907 1.0907 1.0454 1.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3106.93896570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02925622 PAW double counting = 5791.33820508 -5729.84855621 entropy T*S EENTRO = 0.01273322 eigenvalues EBANDS = -564.69170638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38105435 eV energy without entropy = -90.39378757 energy(sigma->0) = -90.38529876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1773992E-02 (-0.4253303E-04) number of electron 50.0000073 magnetization augmentation part 2.0581983 magnetization Broyden mixing: rms(total) = 0.51256E-02 rms(broyden)= 0.51253E-02 rms(prec ) = 0.81701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8574 4.8386 2.5744 2.5744 1.2306 1.2306 0.9165 1.0642 1.1438 1.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.35458081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03584671 PAW double counting = 5793.98862637 -5732.49692184 entropy T*S EENTRO = 0.01274974 eigenvalues EBANDS = -564.28652793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38282834 eV energy without entropy = -90.39557809 energy(sigma->0) = -90.38707826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.3364488E-02 (-0.8635027E-04) number of electron 50.0000073 magnetization augmentation part 2.0588890 magnetization Broyden mixing: rms(total) = 0.35736E-02 rms(broyden)= 0.35712E-02 rms(prec ) = 0.51049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 5.8752 2.6862 2.4838 1.6709 1.0649 1.0649 1.0678 1.0678 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.71825913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03696165 PAW double counting = 5793.51699848 -5732.02711964 entropy T*S EENTRO = 0.01282247 eigenvalues EBANDS = -563.92557608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38619283 eV energy without entropy = -90.39901530 energy(sigma->0) = -90.39046699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.6869802E-03 (-0.1306582E-04) number of electron 50.0000073 magnetization augmentation part 2.0594324 magnetization Broyden mixing: rms(total) = 0.28926E-02 rms(broyden)= 0.28922E-02 rms(prec ) = 0.39894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8252 6.0327 2.7176 2.5722 1.7560 1.1000 1.1000 1.0147 1.0147 0.8814 0.9439 0.9439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.61634865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02595373 PAW double counting = 5789.39953474 -5727.90816746 entropy T*S EENTRO = 0.01281325 eigenvalues EBANDS = -564.01864484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38687981 eV energy without entropy = -90.39969306 energy(sigma->0) = -90.39115090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.4738286E-03 (-0.9026871E-05) number of electron 50.0000073 magnetization augmentation part 2.0596238 magnetization Broyden mixing: rms(total) = 0.13152E-02 rms(broyden)= 0.13138E-02 rms(prec ) = 0.20886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0021 7.0403 3.3447 2.4997 2.2825 1.5918 1.0694 1.0694 1.1068 1.1068 0.9181 0.9980 0.9980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.60114585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02390974 PAW double counting = 5790.46109508 -5728.96959496 entropy T*S EENTRO = 0.01278513 eigenvalues EBANDS = -564.03238220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38735364 eV energy without entropy = -90.40013877 energy(sigma->0) = -90.39161535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.7153232E-03 (-0.1124283E-04) number of electron 50.0000073 magnetization augmentation part 2.0591715 magnetization Broyden mixing: rms(total) = 0.90396E-03 rms(broyden)= 0.90326E-03 rms(prec ) = 0.11871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 7.2998 3.7326 2.5870 2.2995 1.5041 1.0244 1.0244 1.0754 1.0754 0.9119 0.9119 1.0353 1.0353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.56661411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02153670 PAW double counting = 5792.04342120 -5730.55280848 entropy T*S EENTRO = 0.01277905 eigenvalues EBANDS = -564.06436275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38806896 eV energy without entropy = -90.40084802 energy(sigma->0) = -90.39232865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6293541E-04 (-0.5733444E-06) number of electron 50.0000073 magnetization augmentation part 2.0592507 magnetization Broyden mixing: rms(total) = 0.74713E-03 rms(broyden)= 0.74709E-03 rms(prec ) = 0.95837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9725 7.4699 3.9424 2.5006 2.3510 1.0935 1.0935 1.5123 1.2433 1.2433 1.1741 1.1741 0.9206 0.9484 0.9484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.54744083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02011788 PAW double counting = 5791.55028714 -5730.05920563 entropy T*S EENTRO = 0.01278400 eigenvalues EBANDS = -564.08265388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38813190 eV energy without entropy = -90.40091590 energy(sigma->0) = -90.39239323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.8558185E-04 (-0.1506671E-05) number of electron 50.0000073 magnetization augmentation part 2.0593704 magnetization Broyden mixing: rms(total) = 0.57106E-03 rms(broyden)= 0.57077E-03 rms(prec ) = 0.74367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9460 7.5749 4.2670 2.5716 2.5716 1.8166 1.1275 1.1275 1.1497 1.1497 1.0382 0.9403 0.9883 0.9883 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.53154070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01970879 PAW double counting = 5791.10779333 -5729.61652401 entropy T*S EENTRO = 0.01279644 eigenvalues EBANDS = -564.09843075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38821748 eV energy without entropy = -90.40101392 energy(sigma->0) = -90.39248296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1918480E-04 (-0.4049361E-06) number of electron 50.0000073 magnetization augmentation part 2.0592891 magnetization Broyden mixing: rms(total) = 0.30734E-03 rms(broyden)= 0.30725E-03 rms(prec ) = 0.40435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 7.6840 4.5342 2.7210 2.7210 1.8557 1.5131 1.2121 1.2121 1.0620 1.0620 1.1117 1.1117 0.9300 0.9300 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.54082577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02041797 PAW double counting = 5791.33688768 -5729.84589144 entropy T*S EENTRO = 0.01279543 eigenvalues EBANDS = -564.08959995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38823667 eV energy without entropy = -90.40103209 energy(sigma->0) = -90.39250181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.1765003E-04 (-0.5145893E-06) number of electron 50.0000073 magnetization augmentation part 2.0592271 magnetization Broyden mixing: rms(total) = 0.18112E-03 rms(broyden)= 0.18080E-03 rms(prec ) = 0.22685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9671 7.8988 4.8866 2.8690 2.6005 2.1366 1.7374 1.1337 1.1337 1.0407 1.0407 1.0763 1.0763 1.0259 1.0259 0.9305 0.9305 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.54676421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02086127 PAW double counting = 5791.38057972 -5729.88968922 entropy T*S EENTRO = 0.01279177 eigenvalues EBANDS = -564.08401306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38825432 eV energy without entropy = -90.40104608 energy(sigma->0) = -90.39251824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4779647E-05 (-0.1630481E-06) number of electron 50.0000073 magnetization augmentation part 2.0592271 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.08282822 -Hartree energ DENC = -3107.54999033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02102426 PAW double counting = 5791.27793677 -5729.78705423 entropy T*S EENTRO = 0.01279331 eigenvalues EBANDS = -564.08094828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38825910 eV energy without entropy = -90.40105240 energy(sigma->0) = -90.39252353 -------------------------------------------------------------------------------------------------------- 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 -79.5933 2 -79.4576 3 -79.6989 4 -79.6437 5 -93.1428 6 -92.9161 7 -93.1961 8 -93.3660 9 -39.7048 10 -39.6410 11 -39.4893 12 -39.4840 13 -39.7431 14 -39.7179 15 -40.7287 16 -39.6944 17 -39.7128 18 -41.1759 E-fermi : -5.5900 XC(G=0): -2.5691 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2469 2.00000 2 -23.7337 2.00000 3 -23.6510 2.00000 4 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-.562E+01 0.169E+02 0.116E+02 0.790E-03 0.898E-04 0.140E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70773 2.23429 4.90661 -0.366234 -0.005790 0.141695 5.49045 4.71921 4.08126 0.290769 -0.210979 -0.023180 3.25229 3.52947 6.79340 -0.088282 0.041780 0.056653 3.61573 5.83694 5.42495 0.275558 -0.258864 -0.165717 3.30420 2.23037 5.78142 0.204854 -0.022734 -0.156190 5.95410 3.20892 4.46019 0.258257 -0.161525 -0.010214 2.94494 5.14880 6.76501 0.217979 -0.017331 -0.229330 4.96411 6.21906 4.46699 0.066302 -0.691075 0.272838 3.27199 0.99523 6.61260 0.016160 0.065782 -0.044917 2.14734 2.30220 4.84036 0.047176 -0.042127 0.010626 6.53787 2.67758 3.20768 0.082866 -0.233052 0.028949 6.92122 3.27176 5.59455 0.046264 -0.050175 -0.029563 1.47616 5.40315 6.69397 0.081660 -0.043768 0.008167 3.55996 5.72621 7.99150 -0.036280 -0.002951 -0.018586 3.67458 7.96904 4.39954 -0.430149 0.435963 0.172002 5.03530 6.78616 3.06685 -0.715870 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2.967 0.004 4.207 5 0.672 0.950 0.299 1.921 6 0.673 0.966 0.316 1.955 7 0.671 0.949 0.302 1.923 8 0.667 0.920 0.291 1.878 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.148 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.68 1.23 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.764 User time (sec): 159.820 System time (sec): 0.944 Elapsed time (sec): 161.268 Maximum memory used (kb): 893024. Average memory used (kb): N/A Minor page faults: 149069 Major page faults: 0 Voluntary context switches: 4686