iterations/neb0_image06_iter63_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 23:25:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.220 0.484- 5 1.65 6 1.65 2 0.539 0.468 0.406- 6 1.63 8 1.64 3 0.330 0.358 0.674- 7 1.64 5 1.65 4 0.365 0.591 0.554- 7 1.63 8 1.71 5 0.331 0.227 0.574- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.65 7 0.295 0.518 0.683- 14 1.49 13 1.49 4 1.63 3 1.64 8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.71 9 0.329 0.108 0.663- 5 1.49 10 0.214 0.232 0.480- 5 1.50 11 0.657 0.265 0.320- 6 1.49 12 0.691 0.335 0.556- 6 1.50 13 0.148 0.539 0.677- 7 1.49 14 0.349 0.571 0.811- 7 1.49 15 0.369 0.784 0.425- 18 0.77 16 0.504 0.682 0.315- 8 1.50 17 0.600 0.691 0.535- 8 1.50 18 0.328 0.743 0.476- 15 0.77 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) 0.468804140 0.219561410 0.483763850 0.539254510 0.467964900 0.406369080 0.330316080 0.358150790 0.674456160 0.365301540 0.591053120 0.554295140 0.331147190 0.227169700 0.574146780 0.594193090 0.319471930 0.443234140 0.295210920 0.518106440 0.682544820 0.498029340 0.620165940 0.451302310 0.329042120 0.108425600 0.663433620 0.214023290 0.232352350 0.480454890 0.657392550 0.264596310 0.320452160 0.690758560 0.335309510 0.556381180 0.147539920 0.538918960 0.677494890 0.348927310 0.571092920 0.810542780 0.368928920 0.783697990 0.425422840 0.503516550 0.682484630 0.315273780 0.599520200 0.690823700 0.535412080 0.328179890 0.743171760 0.476077490 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) 0.46880414 0.21956141 0.48376385 0.53925451 0.46796490 0.40636908 0.33031608 0.35815079 0.67445616 0.36530154 0.59105312 0.55429514 0.33114719 0.22716970 0.57414678 0.59419309 0.31947193 0.44323414 0.29521092 0.51810644 0.68254482 0.49802934 0.62016594 0.45130231 0.32904212 0.10842560 0.66343362 0.21402329 0.23235235 0.48045489 0.65739255 0.26459631 0.32045216 0.69075856 0.33530951 0.55638118 0.14753992 0.53891896 0.67749489 0.34892731 0.57109292 0.81054278 0.36892892 0.78369799 0.42542284 0.50351655 0.68248463 0.31527378 0.59952020 0.69082370 0.53541208 0.32817989 0.74317176 0.47607749 position of ions in cartesian coordinates (Angst): 4.68804140 2.19561410 4.83763850 5.39254510 4.67964900 4.06369080 3.30316080 3.58150790 6.74456160 3.65301540 5.91053120 5.54295140 3.31147190 2.27169700 5.74146780 5.94193090 3.19471930 4.43234140 2.95210920 5.18106440 6.82544820 4.98029340 6.20165940 4.51302310 3.29042120 1.08425600 6.63433620 2.14023290 2.32352350 4.80454890 6.57392550 2.64596310 3.20452160 6.90758560 3.35309510 5.56381180 1.47539920 5.38918960 6.77494890 3.48927310 5.71092920 8.10542780 3.68928920 7.83697990 4.25422840 5.03516550 6.82484630 3.15273780 5.99520200 6.90823700 5.35412080 3.28179890 7.43171760 4.76077490 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 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) : 0.3756566E+03 (-0.1431080E+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 = 1149.22708412 -Hartree energ DENC = -2939.20855503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62831888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00001274 eigenvalues EBANDS = -267.71511785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.65656085 eV energy without entropy = 375.65654812 energy(sigma->0) = 375.65655661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3714492E+03 (-0.3591421E+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 = 1149.22708412 -Hartree energ DENC = -2939.20855503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62831888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00330817 eigenvalues EBANDS = -639.16757857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.20739557 eV energy without entropy = 4.20408740 energy(sigma->0) = 4.20629284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9972402E+02 (-0.9939726E+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 = 1149.22708412 -Hartree energ DENC = -2939.20855503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62831888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01853754 eigenvalues EBANDS = -738.90683292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51662941 eV energy without entropy = -95.53516695 energy(sigma->0) = -95.52280859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4558687E+01 (-0.4547355E+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 = 1149.22708412 -Hartree energ DENC = -2939.20855503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62831888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02262924 eigenvalues EBANDS = -743.46961167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07531646 eV energy without entropy = -100.09794570 energy(sigma->0) = -100.08285954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9336467E-01 (-0.9332803E-01) number of electron 50.0000002 magnetization augmentation part 2.7006022 magnetization Broyden mixing: rms(total) = 0.22593E+01 rms(broyden)= 0.22584E+01 rms(prec ) = 0.27627E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -2939.20855503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62831888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02213113 eigenvalues EBANDS = -743.56247822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16868112 eV energy without entropy = -100.19081226 energy(sigma->0) = -100.17605817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8613831E+01 (-0.3073374E+01) number of electron 50.0000001 magnetization augmentation part 2.1332862 magnetization Broyden mixing: rms(total) = 0.11755E+01 rms(broyden)= 0.11751E+01 rms(prec ) = 0.13079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3041.73440150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.33996730 PAW double counting = 3139.88045387 -3078.25707547 entropy T*S EENTRO = 0.02666973 eigenvalues EBANDS = -637.67269920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55484996 eV energy without entropy = -91.58151969 energy(sigma->0) = -91.56373987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8445830E+00 (-0.1690251E+00) number of electron 50.0000002 magnetization augmentation part 2.0447022 magnetization Broyden mixing: rms(total) = 0.48133E+00 rms(broyden)= 0.48126E+00 rms(prec ) = 0.58679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.1143 1.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3068.74996879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.46032047 PAW double counting = 4819.75591642 -4758.25097777 entropy T*S EENTRO = 0.02959702 eigenvalues EBANDS = -611.81738963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71026695 eV energy without entropy = -90.73986397 energy(sigma->0) = -90.72013262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3847844E+00 (-0.5313733E-01) number of electron 50.0000002 magnetization augmentation part 2.0640282 magnetization Broyden mixing: rms(total) = 0.16504E+00 rms(broyden)= 0.16503E+00 rms(prec ) = 0.22712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.1782 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3085.00361960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73011342 PAW double counting = 5571.36581831 -5509.86365684 entropy T*S EENTRO = 0.02858359 eigenvalues EBANDS = -596.44495678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32548259 eV energy without entropy = -90.35406617 energy(sigma->0) = -90.33501045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9050187E-01 (-0.1311029E-01) number of electron 50.0000002 magnetization augmentation part 2.0657075 magnetization Broyden mixing: rms(total) = 0.43550E-01 rms(broyden)= 0.43529E-01 rms(prec ) = 0.88174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 2.3448 1.0872 1.0872 1.4882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3101.39826409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72257924 PAW double counting = 5863.70145778 -5802.25052733 entropy T*S EENTRO = 0.02638217 eigenvalues EBANDS = -580.89884379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23498071 eV energy without entropy = -90.26136288 energy(sigma->0) = -90.24377477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9495934E-02 (-0.3269468E-02) number of electron 50.0000002 magnetization augmentation part 2.0578759 magnetization Broyden mixing: rms(total) = 0.29387E-01 rms(broyden)= 0.29377E-01 rms(prec ) = 0.57346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 2.2789 2.2789 0.9514 1.1421 1.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3109.43720709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03986744 PAW double counting = 5876.02385006 -5814.58224539 entropy T*S EENTRO = 0.02726797 eigenvalues EBANDS = -573.15925308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22548478 eV energy without entropy = -90.25275275 energy(sigma->0) = -90.23457410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3516262E-02 (-0.1221069E-02) number of electron 50.0000002 magnetization augmentation part 2.0635297 magnetization Broyden mixing: rms(total) = 0.17584E-01 rms(broyden)= 0.17566E-01 rms(prec ) = 0.35862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 2.5257 2.1769 1.0457 1.0457 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3112.48303200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04493543 PAW double counting = 5808.76691462 -5747.28892962 entropy T*S EENTRO = 0.02919219 eigenvalues EBANDS = -570.16031698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22900104 eV energy without entropy = -90.25819323 energy(sigma->0) = -90.23873177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1048406E-02 (-0.3043898E-03) number of electron 50.0000002 magnetization augmentation part 2.0602737 magnetization Broyden mixing: rms(total) = 0.11126E-01 rms(broyden)= 0.11122E-01 rms(prec ) = 0.25653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 2.7564 2.7564 1.2408 1.2408 0.9765 1.0468 1.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3114.73620814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12764834 PAW double counting = 5824.71190737 -5763.23771796 entropy T*S EENTRO = 0.02862059 eigenvalues EBANDS = -567.98653496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23004945 eV energy without entropy = -90.25867004 energy(sigma->0) = -90.23958964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4544123E-02 (-0.3894430E-03) number of electron 50.0000002 magnetization augmentation part 2.0634244 magnetization Broyden mixing: rms(total) = 0.12126E-01 rms(broyden)= 0.12121E-01 rms(prec ) = 0.18582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6003 3.2440 2.5267 1.9675 1.1063 1.1063 0.9118 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3116.33801147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10714877 PAW double counting = 5793.96036995 -5732.46411405 entropy T*S EENTRO = 0.02866775 eigenvalues EBANDS = -566.39088985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23459357 eV energy without entropy = -90.26326132 energy(sigma->0) = -90.24414949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2399398E-02 (-0.1175102E-03) number of electron 50.0000002 magnetization augmentation part 2.0609937 magnetization Broyden mixing: rms(total) = 0.47624E-02 rms(broyden)= 0.47597E-02 rms(prec ) = 0.94331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6988 4.2383 2.5053 2.1606 0.9090 1.1311 1.1198 1.1198 1.0527 1.0527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3117.83985946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16108314 PAW double counting = 5813.78733834 -5752.29777730 entropy T*S EENTRO = 0.02885062 eigenvalues EBANDS = -564.93886362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23699297 eV energy without entropy = -90.26584359 energy(sigma->0) = -90.24660984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 754 total energy-change (2. order) :-0.3259995E-02 (-0.7650546E-04) number of electron 50.0000002 magnetization augmentation part 2.0599199 magnetization Broyden mixing: rms(total) = 0.37556E-02 rms(broyden)= 0.37527E-02 rms(prec ) = 0.60085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 5.5651 2.7527 2.1570 1.6346 1.0323 1.0323 1.0880 1.0880 0.8631 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.45151217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16344137 PAW double counting = 5818.09097698 -5756.60403291 entropy T*S EENTRO = 0.02911735 eigenvalues EBANDS = -564.33047891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24025296 eV energy without entropy = -90.26937032 energy(sigma->0) = -90.24995875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1645244E-02 (-0.1721828E-04) number of electron 50.0000002 magnetization augmentation part 2.0604613 magnetization Broyden mixing: rms(total) = 0.23005E-02 rms(broyden)= 0.23001E-02 rms(prec ) = 0.35543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7741 5.7516 2.7055 2.4945 1.4855 1.0532 1.0532 1.0372 1.0372 1.1375 0.9957 0.7638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.46068880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15244255 PAW double counting = 5813.85940496 -5752.37167720 entropy T*S EENTRO = 0.02899610 eigenvalues EBANDS = -564.31261113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24189821 eV energy without entropy = -90.27089430 energy(sigma->0) = -90.25156357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8671811E-03 (-0.1130901E-04) number of electron 50.0000002 magnetization augmentation part 2.0604125 magnetization Broyden mixing: rms(total) = 0.16632E-02 rms(broyden)= 0.16624E-02 rms(prec ) = 0.25289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8820 6.5990 3.0844 2.4202 1.9510 1.4549 1.0418 1.0418 1.1069 1.1069 0.9168 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.56699480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15649252 PAW double counting = 5815.40603807 -5753.91911989 entropy T*S EENTRO = 0.02887276 eigenvalues EBANDS = -564.21028936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24276539 eV energy without entropy = -90.27163814 energy(sigma->0) = -90.25238964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.6955898E-03 (-0.9401326E-05) number of electron 50.0000002 magnetization augmentation part 2.0608174 magnetization Broyden mixing: rms(total) = 0.12789E-02 rms(broyden)= 0.12783E-02 rms(prec ) = 0.17062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8907 7.1317 3.4538 2.6178 2.1210 1.0461 1.0461 1.3056 1.0839 1.0839 0.9606 0.9606 0.9146 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.44496770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14804661 PAW double counting = 5812.17649712 -5750.68874921 entropy T*S EENTRO = 0.02887150 eigenvalues EBANDS = -564.32539460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24346098 eV energy without entropy = -90.27233248 energy(sigma->0) = -90.25308481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1265417E-03 (-0.1167041E-05) number of electron 50.0000002 magnetization augmentation part 2.0608638 magnetization Broyden mixing: rms(total) = 0.78591E-03 rms(broyden)= 0.78570E-03 rms(prec ) = 0.10126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9297 7.4397 3.7494 2.6232 2.2805 1.5075 1.2101 1.2101 1.0711 1.0711 1.0517 1.0517 0.9199 0.9199 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.45345212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14831083 PAW double counting = 5812.72019398 -5751.23266280 entropy T*S EENTRO = 0.02891814 eigenvalues EBANDS = -564.31713086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24358752 eV energy without entropy = -90.27250566 energy(sigma->0) = -90.25322690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) :-0.1195561E-03 (-0.3157938E-05) number of electron 50.0000002 magnetization augmentation part 2.0606621 magnetization Broyden mixing: rms(total) = 0.56514E-03 rms(broyden)= 0.56426E-03 rms(prec ) = 0.74681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9122 7.5653 4.1115 2.6152 2.4446 1.6828 1.1024 1.1024 1.0246 1.0246 1.0687 1.0687 1.1114 0.9687 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.45697232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14854828 PAW double counting = 5813.46501350 -5751.97761228 entropy T*S EENTRO = 0.02894669 eigenvalues EBANDS = -564.31386625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24370707 eV energy without entropy = -90.27265376 energy(sigma->0) = -90.25335597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2837929E-04 (-0.3833502E-06) number of electron 50.0000002 magnetization augmentation part 2.0606928 magnetization Broyden mixing: rms(total) = 0.28138E-03 rms(broyden)= 0.28131E-03 rms(prec ) = 0.37509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.7485 4.2546 2.5241 2.5241 1.6553 1.2668 1.2668 1.4029 1.0544 1.0544 1.0945 1.0945 0.9294 0.9294 0.9308 0.8341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.43589997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14770288 PAW double counting = 5813.31443463 -5751.82675773 entropy T*S EENTRO = 0.02892826 eigenvalues EBANDS = -564.33437884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24373545 eV energy without entropy = -90.27266372 energy(sigma->0) = -90.25337821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2088089E-04 (-0.6020725E-06) number of electron 50.0000002 magnetization augmentation part 2.0607267 magnetization Broyden mixing: rms(total) = 0.24917E-03 rms(broyden)= 0.24882E-03 rms(prec ) = 0.32789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 7.8105 4.7338 2.6381 2.6381 1.9892 1.5154 1.1050 1.1050 1.0228 1.0228 1.0809 1.0809 1.0107 1.0107 0.8976 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.43243674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14771249 PAW double counting = 5813.39057532 -5751.90285692 entropy T*S EENTRO = 0.02891511 eigenvalues EBANDS = -564.33790091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24375633 eV energy without entropy = -90.27267144 energy(sigma->0) = -90.25339470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.9938047E-05 (-0.1391743E-06) number of electron 50.0000002 magnetization augmentation part 2.0607267 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.22708412 -Hartree energ DENC = -3118.43910676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14806075 PAW double counting = 5813.49514097 -5752.00746978 entropy T*S EENTRO = 0.02891063 eigenvalues EBANDS = -564.33153740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24376627 eV energy without entropy = -90.27267690 energy(sigma->0) = -90.25340315 -------------------------------------------------------------------------------------------------------- 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 -79.6351 2 -79.6272 3 -79.5419 4 -79.5855 5 -93.0558 6 -93.0824 7 -93.0366 8 -93.4406 9 -39.5224 10 -39.5591 11 -39.6801 12 -39.6987 13 -39.5758 14 -39.6015 15 -40.7920 16 -39.7563 17 -39.7759 18 -41.1924 E-fermi : -5.6995 XC(G=0): -2.5663 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2661 2.00000 2 -23.7003 2.00000 3 -23.6983 2.00000 4 -23.1112 2.00000 5 -14.3513 2.00000 6 -13.0998 2.00000 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-.445E+01 0.163E+02 0.148E+02 0.395E-03 0.115E-02 0.176E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68804 2.19561 4.83764 0.258441 0.216291 0.046865 5.39255 4.67965 4.06369 0.273236 0.015174 -0.073400 3.30316 3.58151 6.74456 -0.039972 -0.321627 0.006971 3.65302 5.91053 5.54295 0.652151 -0.076169 -0.477009 3.31147 2.27170 5.74147 -0.146991 -0.054325 0.189260 5.94193 3.19472 4.43234 -0.035148 -0.304367 0.001167 2.95211 5.18106 6.82545 -0.008474 -0.183553 0.015843 4.98029 6.20166 4.51302 -0.130414 -0.610330 0.576984 3.29042 1.08426 6.63434 -0.042431 -0.059516 -0.104819 2.14023 2.32352 4.80455 0.137470 -0.000517 0.127990 6.57393 2.64596 3.20452 0.032938 -0.102302 0.079132 6.90759 3.35310 5.56381 -0.039108 -0.185369 -0.005514 1.47540 5.38919 6.77495 0.071385 0.012245 -0.116844 3.48927 5.71093 8.10543 0.090058 0.010947 -0.016166 3.68929 7.83698 4.25423 -0.433112 0.766900 -0.142974 5.03517 6.82485 3.15274 -0.458800 0.028479 0.210980 5.99520 6.90824 5.35412 -0.086074 -0.086443 0.002681 3.28180 7.43172 4.76077 -0.095154 0.934481 -0.321148 ----------------------------------------------------------------------------------- total drift: 0.011362 0.001463 -0.010508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2437662721 eV energy without entropy= -90.2726769047 energy(sigma->0) = -90.25340315 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.962 0.005 4.206 2 1.237 2.985 0.005 4.227 3 1.236 2.974 0.005 4.216 4 1.235 2.974 0.004 4.214 5 0.672 0.951 0.300 1.923 6 0.673 0.961 0.309 1.943 7 0.672 0.961 0.313 1.946 8 0.666 0.918 0.289 1.874 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.151 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.162 0.001 0.000 0.163 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.151 0.002 0.000 0.153 -------------------------------------------------- tot 9.16 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.376 User time (sec): 160.548 System time (sec): 0.828 Elapsed time (sec): 161.528 Maximum memory used (kb): 893896. Average memory used (kb): N/A Minor page faults: 144399 Major page faults: 0 Voluntary context switches: 3266