./iterations/neb0_image05_iter221_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:48:41 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 0.474 0.248 0.490- 6 1.64 5 1.65 2 0.565 0.501 0.503- 6 1.64 8 1.65 3 0.277 0.365 0.635- 5 1.63 7 1.64 4 0.183 0.601 0.529- 18 0.97 7 1.66 5 0.326 0.229 0.561- 9 1.49 10 1.49 3 1.63 1 1.65 6 0.604 0.346 0.468- 12 1.48 11 1.49 2 1.64 1 1.64 7 0.241 0.523 0.663- 14 1.47 13 1.48 3 1.64 4 1.66 8 0.567 0.655 0.446- 16 1.49 17 1.49 15 1.49 2 1.65 9 0.338 0.121 0.662- 5 1.49 10 0.228 0.188 0.457- 5 1.49 11 0.647 0.334 0.326- 6 1.49 12 0.711 0.301 0.561- 6 1.48 13 0.136 0.524 0.768- 7 1.48 14 0.364 0.594 0.700- 7 1.47 15 0.487 0.737 0.542- 8 1.49 16 0.502 0.660 0.313- 8 1.49 17 0.707 0.706 0.435- 8 1.49 18 0.252 0.639 0.472- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474132580 0.248138320 0.489822440 0.565004950 0.500714260 0.503105560 0.277345430 0.365316750 0.634770670 0.182860360 0.600980150 0.528752800 0.326104230 0.228883840 0.560902810 0.604071360 0.345574020 0.468484600 0.240647650 0.522861650 0.663146230 0.567158200 0.655242550 0.446399220 0.338377800 0.120848600 0.662155880 0.228417240 0.187925610 0.456591620 0.646994650 0.334434440 0.326325720 0.711050570 0.301263470 0.560613540 0.135917840 0.524006660 0.767708870 0.364091110 0.593669660 0.699671790 0.487286220 0.737314690 0.542130250 0.501722460 0.659796360 0.312754030 0.706890530 0.706215460 0.435357410 0.252012820 0.639331520 0.472364740 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) 0.47413258 0.24813832 0.48982244 0.56500495 0.50071426 0.50310556 0.27734543 0.36531675 0.63477067 0.18286036 0.60098015 0.52875280 0.32610423 0.22888384 0.56090281 0.60407136 0.34557402 0.46848460 0.24064765 0.52286165 0.66314623 0.56715820 0.65524255 0.44639922 0.33837780 0.12084860 0.66215588 0.22841724 0.18792561 0.45659162 0.64699465 0.33443444 0.32632572 0.71105057 0.30126347 0.56061354 0.13591784 0.52400666 0.76770887 0.36409111 0.59366966 0.69967179 0.48728622 0.73731469 0.54213025 0.50172246 0.65979636 0.31275403 0.70689053 0.70621546 0.43535741 0.25201282 0.63933152 0.47236474 position of ions in cartesian coordinates (Angst): 4.74132580 2.48138320 4.89822440 5.65004950 5.00714260 5.03105560 2.77345430 3.65316750 6.34770670 1.82860360 6.00980150 5.28752800 3.26104230 2.28883840 5.60902810 6.04071360 3.45574020 4.68484600 2.40647650 5.22861650 6.63146230 5.67158200 6.55242550 4.46399220 3.38377800 1.20848600 6.62155880 2.28417240 1.87925610 4.56591620 6.46994650 3.34434440 3.26325720 7.11050570 3.01263470 5.60613540 1.35917840 5.24006660 7.67708870 3.64091110 5.93669660 6.99671790 4.87286220 7.37314690 5.42130250 5.01722460 6.59796360 3.12754030 7.06890530 7.06215460 4.35357410 2.52012820 6.39331520 4.72364740 -------------------------------------------------------------------------------------------------------- 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 1347 Maximum index for augmentation-charges 4065 (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) : 0.3689969E+03 (-0.1430889E+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 = 936.09368440 -Hartree energ DENC = -2729.38207834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00187061 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00294670 eigenvalues EBANDS = -270.43841003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.99693793 eV energy without entropy = 368.99988463 energy(sigma->0) = 368.99792016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3656064E+03 (-0.3523818E+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 = 936.09368440 -Hartree energ DENC = -2729.38207834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00187061 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00798544 eigenvalues EBANDS = -636.05577672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.39050337 eV energy without entropy = 3.38251793 energy(sigma->0) = 3.38784156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9899039E+02 (-0.9865602E+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 = 936.09368440 -Hartree energ DENC = -2729.38207834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00187061 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374775 eigenvalues EBANDS = -735.05192959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59988719 eV energy without entropy = -95.61363493 energy(sigma->0) = -95.60446977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4546578E+01 (-0.4537135E+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 = 936.09368440 -Hartree energ DENC = -2729.38207834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00187061 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01630825 eigenvalues EBANDS = -739.60106843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14646552 eV energy without entropy = -100.16277377 energy(sigma->0) = -100.15190161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8945764E-01 (-0.8942044E-01) number of electron 49.9999981 magnetization augmentation part 2.6708294 magnetization Broyden mixing: rms(total) = 0.22291E+01 rms(broyden)= 0.22281E+01 rms(prec ) = 0.27383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2729.38207834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00187061 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01612942 eigenvalues EBANDS = -739.69034724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23592316 eV energy without entropy = -100.25205258 energy(sigma->0) = -100.24129963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8617568E+01 (-0.3101409E+01) number of electron 49.9999986 magnetization augmentation part 2.1059269 magnetization Broyden mixing: rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01 rms(prec ) = 0.13066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 1.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2832.12685422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.75925717 PAW double counting = 3114.95125725 -3053.36832247 entropy T*S EENTRO = 0.01654391 eigenvalues EBANDS = -633.57907277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61835555 eV energy without entropy = -91.63489946 energy(sigma->0) = -91.62387018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8406943E+00 (-0.1732854E+00) number of electron 49.9999987 magnetization augmentation part 2.0242725 magnetization Broyden mixing: rms(total) = 0.48276E+00 rms(broyden)= 0.48270E+00 rms(prec ) = 0.58841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 1.1244 1.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2858.17633037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84466971 PAW double counting = 4743.71405118 -4682.23697486 entropy T*S EENTRO = 0.01436685 eigenvalues EBANDS = -608.66627937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77766127 eV energy without entropy = -90.79202812 energy(sigma->0) = -90.78245022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3798006E+00 (-0.5528559E-01) number of electron 49.9999986 magnetization augmentation part 2.0459822 magnetization Broyden mixing: rms(total) = 0.16286E+00 rms(broyden)= 0.16284E+00 rms(prec ) = 0.22324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2054 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2873.84282116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.11950147 PAW double counting = 5491.48111254 -5430.02110078 entropy T*S EENTRO = 0.01302809 eigenvalues EBANDS = -593.87641641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39786065 eV energy without entropy = -90.41088874 energy(sigma->0) = -90.40220335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8205534E-01 (-0.1306519E-01) number of electron 49.9999986 magnetization augmentation part 2.0492232 magnetization Broyden mixing: rms(total) = 0.43283E-01 rms(broyden)= 0.43260E-01 rms(prec ) = 0.85955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 2.3691 1.1069 1.1069 1.5350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2889.62556962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12152604 PAW double counting = 5800.62224045 -5739.22297545 entropy T*S EENTRO = 0.01286839 eigenvalues EBANDS = -578.95273072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31580531 eV energy without entropy = -90.32867370 energy(sigma->0) = -90.32009478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.6520817E-02 (-0.4659582E-02) number of electron 49.9999986 magnetization augmentation part 2.0379481 magnetization Broyden mixing: rms(total) = 0.32113E-01 rms(broyden)= 0.32098E-01 rms(prec ) = 0.54954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 2.2731 2.2731 0.9244 1.1302 1.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2898.49272468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48591129 PAW double counting = 5835.44339982 -5774.05907818 entropy T*S EENTRO = 0.01311328 eigenvalues EBANDS = -570.42874162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30928450 eV energy without entropy = -90.32239778 energy(sigma->0) = -90.31365559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3165790E-02 (-0.7261726E-03) number of electron 49.9999986 magnetization augmentation part 2.0408575 magnetization Broyden mixing: rms(total) = 0.13605E-01 rms(broyden)= 0.13603E-01 rms(prec ) = 0.33453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.6729 1.9710 1.0361 1.1416 1.2293 1.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2899.37179877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42989177 PAW double counting = 5782.97511889 -5721.55672310 entropy T*S EENTRO = 0.01321268 eigenvalues EBANDS = -569.53098736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31245029 eV energy without entropy = -90.32566297 energy(sigma->0) = -90.31685451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2720494E-02 (-0.7089861E-03) number of electron 49.9999986 magnetization augmentation part 2.0450221 magnetization Broyden mixing: rms(total) = 0.12739E-01 rms(broyden)= 0.12728E-01 rms(prec ) = 0.24145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 2.6344 2.6344 0.9595 1.1402 1.1402 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2901.98854498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50816171 PAW double counting = 5782.95473748 -5721.52500350 entropy T*S EENTRO = 0.01321632 eigenvalues EBANDS = -567.00657341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31517078 eV energy without entropy = -90.32838710 energy(sigma->0) = -90.31957622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2755675E-02 (-0.1696468E-03) number of electron 49.9999986 magnetization augmentation part 2.0436190 magnetization Broyden mixing: rms(total) = 0.81319E-02 rms(broyden)= 0.81306E-02 rms(prec ) = 0.15572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6566 3.4128 2.5605 1.9894 0.9237 1.0819 1.0819 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2903.07669716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49762682 PAW double counting = 5762.08567377 -5700.65293553 entropy T*S EENTRO = 0.01333390 eigenvalues EBANDS = -565.91376385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31792645 eV energy without entropy = -90.33126035 energy(sigma->0) = -90.32237109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3257858E-02 (-0.1462345E-03) number of electron 49.9999986 magnetization augmentation part 2.0423048 magnetization Broyden mixing: rms(total) = 0.60214E-02 rms(broyden)= 0.60187E-02 rms(prec ) = 0.94923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 4.4543 2.5160 2.3384 1.1389 1.1389 1.0484 0.8997 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2904.66963451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53572036 PAW double counting = 5773.60063180 -5712.16886925 entropy T*S EENTRO = 0.01339020 eigenvalues EBANDS = -564.36125851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32118431 eV energy without entropy = -90.33457452 energy(sigma->0) = -90.32564771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2366643E-02 (-0.4088931E-04) number of electron 49.9999986 magnetization augmentation part 2.0413827 magnetization Broyden mixing: rms(total) = 0.44039E-02 rms(broyden)= 0.44027E-02 rms(prec ) = 0.66207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 5.3565 2.7060 2.2895 1.5641 1.0791 1.0791 1.0838 1.0838 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.19022749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54752325 PAW double counting = 5777.40972123 -5715.98064860 entropy T*S EENTRO = 0.01339202 eigenvalues EBANDS = -563.85214696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32355096 eV energy without entropy = -90.33694298 energy(sigma->0) = -90.32801496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1903422E-02 (-0.9263529E-04) number of electron 49.9999986 magnetization augmentation part 2.0434322 magnetization Broyden mixing: rms(total) = 0.40525E-02 rms(broyden)= 0.40480E-02 rms(prec ) = 0.54863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9000 6.3488 3.0484 2.4864 1.8770 1.0197 1.0197 1.1296 1.1296 1.0169 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.07624878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52868025 PAW double counting = 5771.27425143 -5709.84026212 entropy T*S EENTRO = 0.01339738 eigenvalues EBANDS = -563.95410813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32545438 eV energy without entropy = -90.33885176 energy(sigma->0) = -90.32992017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.6698025E-03 (-0.1402907E-04) number of electron 49.9999986 magnetization augmentation part 2.0432110 magnetization Broyden mixing: rms(total) = 0.26231E-02 rms(broyden)= 0.26228E-02 rms(prec ) = 0.33301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8273 6.4897 2.9915 2.4335 2.0161 0.9949 0.9949 1.1227 1.1227 0.9786 0.9786 0.9426 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.15408163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52975421 PAW double counting = 5773.78592254 -5712.35266951 entropy T*S EENTRO = 0.01341423 eigenvalues EBANDS = -563.87729961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32612418 eV energy without entropy = -90.33953841 energy(sigma->0) = -90.33059559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1954256E-03 (-0.6948836E-05) number of electron 49.9999986 magnetization augmentation part 2.0429193 magnetization Broyden mixing: rms(total) = 0.10293E-02 rms(broyden)= 0.10281E-02 rms(prec ) = 0.14815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9493 7.1349 3.5055 2.4300 2.4300 1.6104 1.0338 1.0338 1.1603 1.1603 1.0067 1.0067 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.14210762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52915328 PAW double counting = 5774.39492821 -5712.96163366 entropy T*S EENTRO = 0.01339999 eigenvalues EBANDS = -563.88889540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32631961 eV energy without entropy = -90.33971960 energy(sigma->0) = -90.33078627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3058417E-03 (-0.6968659E-05) number of electron 49.9999986 magnetization augmentation part 2.0424674 magnetization Broyden mixing: rms(total) = 0.94872E-03 rms(broyden)= 0.94785E-03 rms(prec ) = 0.12064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 7.4463 3.9109 2.6118 2.2419 1.6423 1.0113 1.0113 1.0477 1.0477 1.0849 1.0849 0.9459 0.8797 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.15663480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53017532 PAW double counting = 5776.51018027 -5715.07723332 entropy T*S EENTRO = 0.01338200 eigenvalues EBANDS = -563.87533051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32662545 eV energy without entropy = -90.34000745 energy(sigma->0) = -90.33108611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2148668E-04 (-0.5186080E-06) number of electron 49.9999986 magnetization augmentation part 2.0425103 magnetization Broyden mixing: rms(total) = 0.76266E-03 rms(broyden)= 0.76261E-03 rms(prec ) = 0.95847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 7.3838 3.9871 2.6309 2.3429 1.8285 1.1039 1.1039 1.0641 1.0641 1.1200 1.1200 0.9345 0.9345 0.9357 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.14256688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52930019 PAW double counting = 5775.86745549 -5714.43433765 entropy T*S EENTRO = 0.01338862 eigenvalues EBANDS = -563.88872229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32664693 eV energy without entropy = -90.34003555 energy(sigma->0) = -90.33110981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4138302E-04 (-0.1045935E-05) number of electron 49.9999986 magnetization augmentation part 2.0426466 magnetization Broyden mixing: rms(total) = 0.40997E-03 rms(broyden)= 0.40968E-03 rms(prec ) = 0.50735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9449 7.8007 4.3757 2.6975 2.6975 2.0853 1.1017 1.1017 1.0624 1.0624 1.2813 1.1725 1.1725 0.9185 0.9078 0.9078 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.12421710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52861981 PAW double counting = 5774.84096687 -5713.40776583 entropy T*S EENTRO = 0.01339741 eigenvalues EBANDS = -563.90652507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32668832 eV energy without entropy = -90.34008573 energy(sigma->0) = -90.33115412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1350089E-04 (-0.5144507E-06) number of electron 49.9999986 magnetization augmentation part 2.0426299 magnetization Broyden mixing: rms(total) = 0.28460E-03 rms(broyden)= 0.28440E-03 rms(prec ) = 0.35744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9132 7.9716 4.4966 2.7749 2.7749 1.8429 1.8429 1.0832 1.0832 1.0619 1.0619 1.1176 1.1176 0.8875 0.8875 0.8884 0.8884 0.7435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.12670835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52891598 PAW double counting = 5774.56768718 -5713.13471532 entropy T*S EENTRO = 0.01339339 eigenvalues EBANDS = -563.90411030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32670182 eV energy without entropy = -90.34009521 energy(sigma->0) = -90.33116628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1625243E-05 (-0.2160562E-06) number of electron 49.9999986 magnetization augmentation part 2.0426299 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 936.09368440 -Hartree energ DENC = -2905.12041161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52846858 PAW double counting = 5774.49186353 -5713.05876742 entropy T*S EENTRO = 0.01338805 eigenvalues EBANDS = -563.91008017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32670344 eV energy without entropy = -90.34009149 energy(sigma->0) = -90.33116613 -------------------------------------------------------------------------------------------------------- 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 -79.6245 2 -79.8192 3 -79.6479 4 -79.5584 5 -93.0583 6 -93.1067 7 -92.9152 8 -92.9213 9 -39.5261 10 -39.5732 11 -39.6603 12 -39.6549 13 -39.6977 14 -39.5750 15 -39.9284 16 -39.9198 17 -39.9052 18 -43.9149 E-fermi : -5.6866 XC(G=0): -2.6314 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2046 2.00000 2 -24.0326 2.00000 3 -23.7003 2.00000 4 -23.3258 2.00000 5 -14.0879 2.00000 6 -13.5048 2.00000 7 -12.5006 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0.376E+02 0.132E+02 -.126E+02 -.128E-02 0.107E-03 -.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74133 2.48138 4.89822 -0.278237 0.057288 0.048859 5.65005 5.00714 5.03106 0.026580 0.101820 0.043665 2.77345 3.65317 6.34771 -0.148134 0.107650 0.101037 1.82860 6.00980 5.28753 -0.149745 -0.126842 0.043188 3.26104 2.28884 5.60903 0.275312 -0.224834 -0.117416 6.04071 3.45574 4.68485 -0.012219 -0.323712 -0.093058 2.40648 5.22862 6.63146 0.011268 -0.110643 -0.252138 5.67158 6.55243 4.46399 0.042415 0.068175 0.059796 3.38378 1.20849 6.62156 0.025959 0.021247 0.083460 2.28417 1.87926 4.56592 0.003032 0.098974 -0.081206 6.46995 3.34434 3.26326 -0.004386 0.018406 -0.031696 7.11051 3.01263 5.60614 0.113551 0.003241 0.096298 1.35918 5.24007 7.67709 -0.095952 0.063280 -0.034502 3.64091 5.93670 6.99672 0.278739 0.068232 0.344959 4.87286 7.37315 5.42130 0.061446 0.056578 -0.048529 5.01722 6.59796 3.12754 -0.046453 0.031615 -0.127086 7.06891 7.06215 4.35357 -0.028627 0.025372 0.020799 2.52013 6.39332 4.72365 -0.074550 0.064151 -0.056430 ----------------------------------------------------------------------------------- total drift: -0.006126 0.003841 0.012923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3267034434 eV energy without entropy= -90.3400914896 energy(sigma->0) = -90.33116613 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.973 0.005 4.213 2 1.235 2.976 0.005 4.216 3 1.232 2.989 0.004 4.224 4 1.247 2.940 0.011 4.198 5 0.669 0.956 0.311 1.937 6 0.672 0.964 0.313 1.949 7 0.676 0.967 0.302 1.944 8 0.688 0.984 0.204 1.877 9 0.153 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 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.155 0.001 0.000 0.156 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.18 15.76 1.16 26.10 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): 158.955 User time (sec): 158.175 System time (sec): 0.780 Elapsed time (sec): 159.145 Maximum memory used (kb): 896784. Average memory used (kb): N/A Minor page faults: 121621 Major page faults: 0 Voluntary context switches: 2782