./iterations/neb0_image01_iter69_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 23:41:51 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 0.468 0.241 0.473- 6 1.64 5 1.64 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.65 4 0.270 0.645 0.619- 18 0.96 7 1.66 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.319 0.126 0.642- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.49 12 0.682 0.356 0.551- 6 1.49 13 0.120 0.490 0.746- 7 1.48 14 0.341 0.546 0.847- 7 1.49 15 0.387 0.670 0.345- 8 1.49 16 0.619 0.703 0.274- 8 1.49 17 0.566 0.691 0.510- 8 1.50 18 0.348 0.700 0.620- 4 0.96 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) 0.467932490 0.240650660 0.472590800 0.551727490 0.475185190 0.367772160 0.332073890 0.379604380 0.658642930 0.269631560 0.644812630 0.619109190 0.328383740 0.248909630 0.559278700 0.598537410 0.331228800 0.430606930 0.264253800 0.515137040 0.722619490 0.530034780 0.637998550 0.374286080 0.319431860 0.125753950 0.642217370 0.213133180 0.260131120 0.465568620 0.671218630 0.256874590 0.324542490 0.682442600 0.356297820 0.551421890 0.119981890 0.489872990 0.746286740 0.340670780 0.545983330 0.846708240 0.387358900 0.670039600 0.345137150 0.619146390 0.702709980 0.274180190 0.566286880 0.690877600 0.510033460 0.347839870 0.700450100 0.620055560 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) 0.46793249 0.24065066 0.47259080 0.55172749 0.47518519 0.36777216 0.33207389 0.37960438 0.65864293 0.26963156 0.64481263 0.61910919 0.32838374 0.24890963 0.55927870 0.59853741 0.33122880 0.43060693 0.26425380 0.51513704 0.72261949 0.53003478 0.63799855 0.37428608 0.31943186 0.12575395 0.64221737 0.21313318 0.26013112 0.46556862 0.67121863 0.25687459 0.32454249 0.68244260 0.35629782 0.55142189 0.11998189 0.48987299 0.74628674 0.34067078 0.54598333 0.84670824 0.38735890 0.67003960 0.34513715 0.61914639 0.70270998 0.27418019 0.56628688 0.69087760 0.51003346 0.34783987 0.70045010 0.62005556 position of ions in cartesian coordinates (Angst): 4.67932490 2.40650660 4.72590800 5.51727490 4.75185190 3.67772160 3.32073890 3.79604380 6.58642930 2.69631560 6.44812630 6.19109190 3.28383740 2.48909630 5.59278700 5.98537410 3.31228800 4.30606930 2.64253800 5.15137040 7.22619490 5.30034780 6.37998550 3.74286080 3.19431860 1.25753950 6.42217370 2.13133180 2.60131120 4.65568620 6.71218630 2.56874590 3.24542490 6.82442600 3.56297820 5.51421890 1.19981890 4.89872990 7.46286740 3.40670780 5.45983330 8.46708240 3.87358900 6.70039600 3.45137150 6.19146390 7.02709980 2.74180190 5.66286880 6.90877600 5.10033460 3.47839870 7.00450100 6.20055560 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4067 (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 : 624 total energy-change (2. order) : 0.3666669E+03 (-0.1429879E+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 = 874.87557626 -Hartree energ DENC = -2669.24025083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87862955 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00549545 eigenvalues EBANDS = -271.56634851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.66692902 eV energy without entropy = 366.67242447 energy(sigma->0) = 366.66876084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3632282E+03 (-0.3498099E+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 = 874.87557626 -Hartree energ DENC = -2669.24025083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87862955 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00236771 eigenvalues EBANDS = -634.80243031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.43871037 eV energy without entropy = 3.43634266 energy(sigma->0) = 3.43792114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9917982E+02 (-0.9883860E+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 = 874.87557626 -Hartree energ DENC = -2669.24025083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87862955 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02020127 eigenvalues EBANDS = -734.00008181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74110756 eV energy without entropy = -95.76130884 energy(sigma->0) = -95.74784132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4461860E+01 (-0.4452555E+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 = 874.87557626 -Hartree energ DENC = -2669.24025083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87862955 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02586455 eigenvalues EBANDS = -738.46760460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20296707 eV energy without entropy = -100.22883163 energy(sigma->0) = -100.21158859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8782859E-01 (-0.8777810E-01) number of electron 50.0000133 magnetization augmentation part 2.6737262 magnetization Broyden mixing: rms(total) = 0.22201E+01 rms(broyden)= 0.22191E+01 rms(prec ) = 0.27309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2669.24025083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87862955 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02543026 eigenvalues EBANDS = -738.55499890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29079566 eV energy without entropy = -100.31622592 energy(sigma->0) = -100.29927241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8620788E+01 (-0.3122603E+01) number of electron 50.0000116 magnetization augmentation part 2.1095031 magnetization Broyden mixing: rms(total) = 0.11670E+01 rms(broyden)= 0.11667E+01 rms(prec ) = 0.13000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2772.23561442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64223028 PAW double counting = 3100.69310274 -3039.10654704 entropy T*S EENTRO = 0.01805834 eigenvalues EBANDS = -632.19196528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67000793 eV energy without entropy = -91.68806627 energy(sigma->0) = -91.67602738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8092004E+00 (-0.1820255E+00) number of electron 50.0000113 magnetization augmentation part 2.0232925 magnetization Broyden mixing: rms(total) = 0.48392E+00 rms(broyden)= 0.48386E+00 rms(prec ) = 0.59024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1377 1.3846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2798.27554720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72050750 PAW double counting = 4716.15717461 -4654.67889664 entropy T*S EENTRO = 0.01690331 eigenvalues EBANDS = -607.31167655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86080753 eV energy without entropy = -90.87771084 energy(sigma->0) = -90.86644197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3810188E+00 (-0.5530137E-01) number of electron 50.0000114 magnetization augmentation part 2.0459248 magnetization Broyden mixing: rms(total) = 0.16834E+00 rms(broyden)= 0.16832E+00 rms(prec ) = 0.22890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2062 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2813.31158347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96160189 PAW double counting = 5428.32266440 -5366.84707579 entropy T*S EENTRO = 0.01633019 eigenvalues EBANDS = -593.13245339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47978872 eV energy without entropy = -90.49611891 energy(sigma->0) = -90.48523212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8565524E-01 (-0.1375446E-01) number of electron 50.0000114 magnetization augmentation part 2.0494684 magnetization Broyden mixing: rms(total) = 0.42909E-01 rms(broyden)= 0.42885E-01 rms(prec ) = 0.85182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 2.3709 1.1090 1.1090 1.4848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2829.37358437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99552995 PAW double counting = 5736.18976988 -5674.76917118 entropy T*S EENTRO = 0.01611350 eigenvalues EBANDS = -577.96351872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39413349 eV energy without entropy = -90.41024698 energy(sigma->0) = -90.39950465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5627754E-02 (-0.4673347E-02) number of electron 50.0000114 magnetization augmentation part 2.0383825 magnetization Broyden mixing: rms(total) = 0.31922E-01 rms(broyden)= 0.31908E-01 rms(prec ) = 0.54092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 2.2753 2.2753 0.9031 1.1133 1.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2838.14215197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36307109 PAW double counting = 5770.08732703 -5708.68150276 entropy T*S EENTRO = 0.01586686 eigenvalues EBANDS = -569.54184344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38850573 eV energy without entropy = -90.40437259 energy(sigma->0) = -90.39379468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3737579E-02 (-0.6850711E-03) number of electron 50.0000114 magnetization augmentation part 2.0403564 magnetization Broyden mixing: rms(total) = 0.14744E-01 rms(broyden)= 0.14742E-01 rms(prec ) = 0.33086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 2.6858 1.9440 1.0558 1.1254 1.2310 1.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2839.19427285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31894667 PAW double counting = 5719.54335036 -5658.10610155 entropy T*S EENTRO = 0.01573986 eigenvalues EBANDS = -568.48063325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39224331 eV energy without entropy = -90.40798317 energy(sigma->0) = -90.39748993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3549655E-02 (-0.7280729E-03) number of electron 50.0000114 magnetization augmentation part 2.0450634 magnetization Broyden mixing: rms(total) = 0.12917E-01 rms(broyden)= 0.12906E-01 rms(prec ) = 0.23167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 2.6418 2.6134 0.9560 1.1332 1.1332 1.0953 1.0953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2841.55146513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38533270 PAW double counting = 5715.73105486 -5654.27945038 entropy T*S EENTRO = 0.01565005 eigenvalues EBANDS = -566.20764252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39579297 eV energy without entropy = -90.41144302 energy(sigma->0) = -90.40100965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2801887E-02 (-0.1419359E-03) number of electron 50.0000114 magnetization augmentation part 2.0440910 magnetization Broyden mixing: rms(total) = 0.78082E-02 rms(broyden)= 0.78072E-02 rms(prec ) = 0.14757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 3.4014 2.5670 2.0095 0.9227 1.0830 1.0830 1.0952 1.0952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2842.44890829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37029159 PAW double counting = 5695.96326576 -5634.50857761 entropy T*S EENTRO = 0.01564830 eigenvalues EBANDS = -565.30104206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39859485 eV energy without entropy = -90.41424315 energy(sigma->0) = -90.40381095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2864285E-02 (-0.1407363E-03) number of electron 50.0000114 magnetization augmentation part 2.0425947 magnetization Broyden mixing: rms(total) = 0.59490E-02 rms(broyden)= 0.59458E-02 rms(prec ) = 0.93895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 4.4008 2.5040 2.3297 1.1405 1.1405 1.0691 0.8996 0.9917 0.9917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2843.87895983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40602498 PAW double counting = 5707.35782474 -5645.90420163 entropy T*S EENTRO = 0.01560231 eigenvalues EBANDS = -563.90847716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40145914 eV energy without entropy = -90.41706144 energy(sigma->0) = -90.40665991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2203768E-02 (-0.4301486E-04) number of electron 50.0000114 magnetization augmentation part 2.0414759 magnetization Broyden mixing: rms(total) = 0.46400E-02 rms(broyden)= 0.46386E-02 rms(prec ) = 0.67437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7585 5.0638 2.6457 2.3643 1.0686 1.0686 1.3769 1.0648 1.0648 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.43684201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42158174 PAW double counting = 5712.90834977 -5651.45809476 entropy T*S EENTRO = 0.01557532 eigenvalues EBANDS = -563.36496042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40366291 eV energy without entropy = -90.41923823 energy(sigma->0) = -90.40885468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1300385E-02 (-0.7186746E-04) number of electron 50.0000114 magnetization augmentation part 2.0433332 magnetization Broyden mixing: rms(total) = 0.34417E-02 rms(broyden)= 0.34378E-02 rms(prec ) = 0.48235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 5.7719 2.9523 2.6503 1.7185 1.0180 1.0180 1.1487 1.1487 1.1214 0.9676 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.37794470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40828113 PAW double counting = 5707.50078958 -5646.04626479 entropy T*S EENTRO = 0.01556137 eigenvalues EBANDS = -563.41611333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40496329 eV energy without entropy = -90.42052466 energy(sigma->0) = -90.41015041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.8381050E-03 (-0.1714965E-04) number of electron 50.0000114 magnetization augmentation part 2.0433519 magnetization Broyden mixing: rms(total) = 0.21143E-02 rms(broyden)= 0.21137E-02 rms(prec ) = 0.27130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8340 6.3967 3.0092 2.4705 2.0526 1.0008 1.0008 1.1275 1.1275 1.0139 1.0139 0.9612 0.8329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.43919985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40733705 PAW double counting = 5709.12297056 -5647.66866223 entropy T*S EENTRO = 0.01556946 eigenvalues EBANDS = -563.35454384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40580140 eV energy without entropy = -90.42137085 energy(sigma->0) = -90.41099122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1595886E-03 (-0.3781658E-05) number of electron 50.0000114 magnetization augmentation part 2.0433151 magnetization Broyden mixing: rms(total) = 0.13839E-02 rms(broyden)= 0.13836E-02 rms(prec ) = 0.18360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8888 6.5757 3.2158 2.4882 2.4882 1.5594 1.0176 1.0176 1.1423 1.1423 1.0751 1.0751 0.8786 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.38894333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40403737 PAW double counting = 5708.35266907 -5646.89796429 entropy T*S EENTRO = 0.01556759 eigenvalues EBANDS = -563.40205485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40596098 eV energy without entropy = -90.42152858 energy(sigma->0) = -90.41115018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2598893E-03 (-0.5641932E-05) number of electron 50.0000114 magnetization augmentation part 2.0428924 magnetization Broyden mixing: rms(total) = 0.46755E-03 rms(broyden)= 0.46644E-03 rms(prec ) = 0.65676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9227 7.2875 4.0129 2.6430 2.3170 1.6549 0.9944 0.9944 1.1040 1.1040 1.0737 1.0737 0.9509 0.8535 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.40167411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40500203 PAW double counting = 5710.31016410 -5648.85581831 entropy T*S EENTRO = 0.01556277 eigenvalues EBANDS = -563.39018480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40622087 eV energy without entropy = -90.42178364 energy(sigma->0) = -90.41140846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3117474E-04 (-0.4985993E-06) number of electron 50.0000114 magnetization augmentation part 2.0428391 magnetization Broyden mixing: rms(total) = 0.52689E-03 rms(broyden)= 0.52675E-03 rms(prec ) = 0.66754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 7.4305 4.0553 2.6426 2.1774 1.9795 1.0451 1.0451 1.1113 1.1113 1.1650 1.1650 0.9738 0.9738 0.9402 0.8574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.40263684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40517640 PAW double counting = 5710.51167935 -5649.05750868 entropy T*S EENTRO = 0.01556377 eigenvalues EBANDS = -563.38925350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40625205 eV energy without entropy = -90.42181582 energy(sigma->0) = -90.41143997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.3895472E-04 (-0.5634873E-06) number of electron 50.0000114 magnetization augmentation part 2.0428214 magnetization Broyden mixing: rms(total) = 0.42982E-03 rms(broyden)= 0.42970E-03 rms(prec ) = 0.54606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9732 7.7383 4.6287 2.7667 2.6867 2.0048 1.5381 1.0192 1.0192 1.1438 1.1438 1.1320 1.1320 0.9280 0.9280 0.8940 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.40536273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40567339 PAW double counting = 5710.05560037 -5648.60162880 entropy T*S EENTRO = 0.01556576 eigenvalues EBANDS = -563.38686645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40629100 eV energy without entropy = -90.42185677 energy(sigma->0) = -90.41147959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2160247E-04 (-0.4219430E-06) number of electron 50.0000114 magnetization augmentation part 2.0428721 magnetization Broyden mixing: rms(total) = 0.28793E-03 rms(broyden)= 0.28786E-03 rms(prec ) = 0.36307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9286 7.7898 4.6710 2.7895 2.7895 2.1178 1.8017 1.0201 1.0201 1.0911 1.0911 1.0911 1.0911 0.9608 0.9608 0.8989 0.8669 0.7352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.38714184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40473644 PAW double counting = 5709.34293295 -5647.88881205 entropy T*S EENTRO = 0.01556466 eigenvalues EBANDS = -563.40432023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40631261 eV energy without entropy = -90.42187727 energy(sigma->0) = -90.41150083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2748690E-05 (-0.3308501E-06) number of electron 50.0000114 magnetization augmentation part 2.0428721 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.87557626 -Hartree energ DENC = -2844.38221588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40441822 PAW double counting = 5709.16786402 -5647.71364816 entropy T*S EENTRO = 0.01556239 eigenvalues EBANDS = -563.40902339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40631535 eV energy without entropy = -90.42187775 energy(sigma->0) = -90.41150282 -------------------------------------------------------------------------------------------------------- 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 -79.6618 2 -79.6874 3 -79.6890 4 -79.6323 5 -93.1301 6 -93.0986 7 -93.0170 8 -92.7990 9 -39.6673 10 -39.6497 11 -39.6469 12 -39.6246 13 -39.6556 14 -39.6514 15 -39.6958 16 -39.7142 17 -39.8270 18 -44.0790 E-fermi : -5.7845 XC(G=0): -2.6514 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2292 2.00000 2 -24.0241 2.00000 3 -23.6746 2.00000 4 -23.3440 2.00000 5 -14.0696 2.00000 6 -13.4523 2.00000 7 -12.5917 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0.174E+02 0.157E+02 0.295E+02 -.183E-02 0.124E-02 0.148E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67932 2.40651 4.72591 -0.041258 0.018689 0.029962 5.51727 4.75185 3.67772 0.001519 -0.019711 0.002366 3.32074 3.79604 6.58643 0.016570 0.012165 0.004375 2.69632 6.44813 6.19109 -0.483933 -0.488991 0.148127 3.28384 2.48910 5.59279 0.006139 0.006348 0.001229 5.98537 3.31229 4.30607 -0.003489 0.066205 -0.026408 2.64254 5.15137 7.22619 0.010742 0.140175 -0.091732 5.30035 6.37999 3.74286 0.000805 0.015436 -0.025039 3.19432 1.25754 6.42217 0.005861 0.000547 -0.007547 2.13133 2.60131 4.65569 0.012583 -0.008610 -0.012857 6.71219 2.56875 3.24542 0.006276 -0.018925 0.040396 6.82443 3.56298 5.51422 0.005437 -0.024000 -0.025688 1.19982 4.89873 7.46287 -0.027197 0.008400 0.017195 3.40671 5.45983 8.46708 -0.023627 -0.016316 0.011096 3.87359 6.70040 3.45137 0.059088 0.006180 -0.012163 6.19146 7.02710 2.74180 0.018769 0.027237 -0.038001 5.66287 6.90878 5.10033 -0.045057 -0.027953 -0.003118 3.47840 7.00450 6.20056 0.480772 0.303123 -0.012193 ----------------------------------------------------------------------------------- total drift: -0.015765 0.006498 0.015901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4063153545 eV energy without entropy= -90.4218777467 energy(sigma->0) = -90.41150282 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.971 0.005 4.213 2 1.232 2.980 0.005 4.217 3 1.234 2.977 0.004 4.216 4 1.245 2.949 0.011 4.205 5 0.671 0.956 0.306 1.933 6 0.671 0.956 0.308 1.935 7 0.673 0.959 0.298 1.930 8 0.686 0.978 0.206 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.090 User time (sec): 158.214 System time (sec): 0.876 Elapsed time (sec): 159.252 Maximum memory used (kb): 889768. Average memory used (kb): N/A Minor page faults: 137539 Major page faults: 0 Voluntary context switches: 3216