./iterations/neb0_image05_iter225_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 06:59:52 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 0.249 0.490- 6 1.64 5 1.65 2 0.567 0.501 0.505- 6 1.64 8 1.65 3 0.276 0.365 0.634- 5 1.63 7 1.64 4 0.179 0.602 0.529- 18 0.99 7 1.66 5 0.326 0.229 0.561- 9 1.48 10 1.49 3 1.63 1 1.65 6 0.605 0.346 0.469- 12 1.48 11 1.49 1 1.64 2 1.64 7 0.239 0.523 0.663- 14 1.47 13 1.48 3 1.64 4 1.66 8 0.569 0.656 0.447- 16 1.49 17 1.50 15 1.50 2 1.65 9 0.338 0.121 0.662- 5 1.48 10 0.229 0.187 0.456- 5 1.49 11 0.647 0.336 0.327- 6 1.49 12 0.712 0.300 0.561- 6 1.48 13 0.136 0.524 0.769- 7 1.48 14 0.364 0.594 0.697- 7 1.47 15 0.490 0.738 0.544- 8 1.50 16 0.500 0.659 0.314- 8 1.49 17 0.709 0.706 0.433- 8 1.50 18 0.251 0.637 0.471- 4 0.99 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) 0.474207320 0.249095980 0.490240940 0.566721640 0.501394040 0.504871350 0.275753370 0.365492560 0.633943910 0.179157520 0.601620950 0.529266880 0.326057320 0.229048350 0.560520010 0.604647710 0.345860240 0.469033960 0.239396590 0.523000560 0.662726900 0.568766020 0.655582210 0.447175170 0.338319460 0.121279740 0.661913310 0.228788920 0.186543470 0.456181670 0.646885660 0.335696660 0.326541390 0.711563060 0.299986290 0.560517640 0.136092510 0.523997750 0.769323330 0.363925300 0.593857710 0.696675600 0.490172880 0.737862310 0.544436110 0.500356180 0.659045730 0.314391430 0.708607660 0.706488660 0.432759560 0.250666900 0.636664840 0.470539020 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) 0.47420732 0.24909598 0.49024094 0.56672164 0.50139404 0.50487135 0.27575337 0.36549256 0.63394391 0.17915752 0.60162095 0.52926688 0.32605732 0.22904835 0.56052001 0.60464771 0.34586024 0.46903396 0.23939659 0.52300056 0.66272690 0.56876602 0.65558221 0.44717517 0.33831946 0.12127974 0.66191331 0.22878892 0.18654347 0.45618167 0.64688566 0.33569666 0.32654139 0.71156306 0.29998629 0.56051764 0.13609251 0.52399775 0.76932333 0.36392530 0.59385771 0.69667560 0.49017288 0.73786231 0.54443611 0.50035618 0.65904573 0.31439143 0.70860766 0.70648866 0.43275956 0.25066690 0.63666484 0.47053902 position of ions in cartesian coordinates (Angst): 4.74207320 2.49095980 4.90240940 5.66721640 5.01394040 5.04871350 2.75753370 3.65492560 6.33943910 1.79157520 6.01620950 5.29266880 3.26057320 2.29048350 5.60520010 6.04647710 3.45860240 4.69033960 2.39396590 5.23000560 6.62726900 5.68766020 6.55582210 4.47175170 3.38319460 1.21279740 6.61913310 2.28788920 1.86543470 4.56181670 6.46885660 3.35696660 3.26541390 7.11563060 2.99986290 5.60517640 1.36092510 5.23997750 7.69323330 3.63925300 5.93857710 6.96675600 4.90172880 7.37862310 5.44436110 5.00356180 6.59045730 3.14391430 7.08607660 7.06488660 4.32759560 2.50666900 6.36664840 4.70539020 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4062 (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) : 0.3680531E+03 (-0.1430148E+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 = 926.59135062 -Hartree energ DENC = -2721.44258711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92959674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00108301 eigenvalues EBANDS = -269.74904322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.05305203 eV energy without entropy = 368.05413503 energy(sigma->0) = 368.05341303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3648004E+03 (-0.3514733E+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 = 926.59135062 -Hartree energ DENC = -2721.44258711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92959674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00462317 eigenvalues EBANDS = -634.55517450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25262692 eV energy without entropy = 3.24800375 energy(sigma->0) = 3.25108586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9881417E+02 (-0.9847454E+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 = 926.59135062 -Hartree energ DENC = -2721.44258711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92959674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01445855 eigenvalues EBANDS = -733.37918412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56154732 eV energy without entropy = -95.57600587 energy(sigma->0) = -95.56636684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4503876E+01 (-0.4494264E+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 = 926.59135062 -Hartree energ DENC = -2721.44258711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92959674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01795692 eigenvalues EBANDS = -737.88655894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06542377 eV energy without entropy = -100.08338069 energy(sigma->0) = -100.07140941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8964086E-01 (-0.8960206E-01) number of electron 50.0000029 magnetization augmentation part 2.6641066 magnetization Broyden mixing: rms(total) = 0.22203E+01 rms(broyden)= 0.22192E+01 rms(prec ) = 0.27289E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2721.44258711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92959674 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01772807 eigenvalues EBANDS = -737.97597095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15506463 eV energy without entropy = -100.17279271 energy(sigma->0) = -100.16097399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8560507E+01 (-0.3090465E+01) number of electron 50.0000025 magnetization augmentation part 2.0987249 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2823.77944724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66126632 PAW double counting = 3105.73853964 -3044.14133151 entropy T*S EENTRO = 0.01927853 eigenvalues EBANDS = -632.31936564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59455809 eV energy without entropy = -91.61383662 energy(sigma->0) = -91.60098427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8317971E+00 (-0.1717115E+00) number of electron 50.0000025 magnetization augmentation part 2.0176994 magnetization Broyden mixing: rms(total) = 0.48256E+00 rms(broyden)= 0.48249E+00 rms(prec ) = 0.58820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 1.1242 1.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2849.43568586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71925977 PAW double counting = 4717.37033700 -4655.86982157 entropy T*S EENTRO = 0.01561477 eigenvalues EBANDS = -607.78896688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76276095 eV energy without entropy = -90.77837573 energy(sigma->0) = -90.76796588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3780491E+00 (-0.5573262E-01) number of electron 50.0000026 magnetization augmentation part 2.0399407 magnetization Broyden mixing: rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00 rms(prec ) = 0.22351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2038 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2864.95170889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98568643 PAW double counting = 5457.29238288 -5395.80464281 entropy T*S EENTRO = 0.01363310 eigenvalues EBANDS = -593.14656440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38471188 eV energy without entropy = -90.39834498 energy(sigma->0) = -90.38925624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8214113E-01 (-0.1304247E-01) number of electron 50.0000025 magnetization augmentation part 2.0426872 magnetization Broyden mixing: rms(total) = 0.43282E-01 rms(broyden)= 0.43259E-01 rms(prec ) = 0.85719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 2.3687 1.1039 1.1039 1.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2880.74711676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99016701 PAW double counting = 5763.62077520 -5702.19373717 entropy T*S EENTRO = 0.01336633 eigenvalues EBANDS = -578.21252717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30257075 eV energy without entropy = -90.31593707 energy(sigma->0) = -90.30702619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.6563896E-02 (-0.4414038E-02) number of electron 50.0000025 magnetization augmentation part 2.0318560 magnetization Broyden mixing: rms(total) = 0.31338E-01 rms(broyden)= 0.31323E-01 rms(prec ) = 0.54423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 2.2808 2.2808 0.9215 1.1246 1.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2889.42540443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34848856 PAW double counting = 5798.08926833 -5736.67604486 entropy T*S EENTRO = 0.01365073 eigenvalues EBANDS = -569.87246700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29600685 eV energy without entropy = -90.30965758 energy(sigma->0) = -90.30055709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3237049E-02 (-0.6741997E-03) number of electron 50.0000026 magnetization augmentation part 2.0345188 magnetization Broyden mixing: rms(total) = 0.13733E-01 rms(broyden)= 0.13730E-01 rms(prec ) = 0.33415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 2.6660 1.9862 1.0525 1.1140 1.2243 1.2243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2890.49676674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30166939 PAW double counting = 5746.55008469 -5685.10372249 entropy T*S EENTRO = 0.01382007 eigenvalues EBANDS = -568.79083064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29924390 eV energy without entropy = -90.31306397 energy(sigma->0) = -90.30385059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2742511E-02 (-0.6647065E-03) number of electron 50.0000025 magnetization augmentation part 2.0384713 magnetization Broyden mixing: rms(total) = 0.12255E-01 rms(broyden)= 0.12244E-01 rms(prec ) = 0.23774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 2.6804 2.5706 0.9578 1.1318 1.1318 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2893.03642606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37663745 PAW double counting = 5745.78551377 -5684.32807191 entropy T*S EENTRO = 0.01384671 eigenvalues EBANDS = -566.33998820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30198641 eV energy without entropy = -90.31583312 energy(sigma->0) = -90.30660198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2762094E-02 (-0.1478566E-03) number of electron 50.0000025 magnetization augmentation part 2.0373441 magnetization Broyden mixing: rms(total) = 0.78685E-02 rms(broyden)= 0.78673E-02 rms(prec ) = 0.15415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6642 3.4531 2.5727 2.0015 0.9227 1.0814 1.0814 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2894.10950633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36651939 PAW double counting = 5725.47351156 -5664.01272974 entropy T*S EENTRO = 0.01402061 eigenvalues EBANDS = -565.26306581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30474851 eV energy without entropy = -90.31876911 energy(sigma->0) = -90.30942204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3261564E-02 (-0.1429243E-03) number of electron 50.0000025 magnetization augmentation part 2.0360925 magnetization Broyden mixing: rms(total) = 0.55845E-02 rms(broyden)= 0.55816E-02 rms(prec ) = 0.90701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7151 4.3891 2.4826 2.3834 1.0100 1.0100 1.1312 1.1312 1.0162 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2895.69720605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40274067 PAW double counting = 5736.05742463 -5674.59727586 entropy T*S EENTRO = 0.01415657 eigenvalues EBANDS = -563.71435186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30801007 eV energy without entropy = -90.32216665 energy(sigma->0) = -90.31272893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2383278E-02 (-0.4037366E-04) number of electron 50.0000025 magnetization augmentation part 2.0351103 magnetization Broyden mixing: rms(total) = 0.39733E-02 rms(broyden)= 0.39720E-02 rms(prec ) = 0.61627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8422 5.5801 2.7342 2.2723 1.6842 1.0841 1.0841 1.0866 1.0866 0.9048 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.21113096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41480523 PAW double counting = 5740.57293709 -5679.11568933 entropy T*S EENTRO = 0.01419433 eigenvalues EBANDS = -563.21201152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31039335 eV energy without entropy = -90.32458768 energy(sigma->0) = -90.31512479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1874107E-02 (-0.7210987E-04) number of electron 50.0000025 magnetization augmentation part 2.0367923 magnetization Broyden mixing: rms(total) = 0.34857E-02 rms(broyden)= 0.34819E-02 rms(prec ) = 0.47897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9117 6.3647 3.0944 2.5024 1.8721 1.0258 1.0258 1.1379 1.1379 1.0654 0.9308 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.13351965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39749308 PAW double counting = 5734.96478892 -5673.50329746 entropy T*S EENTRO = 0.01422286 eigenvalues EBANDS = -563.27845703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31226746 eV energy without entropy = -90.32649031 energy(sigma->0) = -90.31700841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.6824021E-03 (-0.1350887E-04) number of electron 50.0000025 magnetization augmentation part 2.0367022 magnetization Broyden mixing: rms(total) = 0.20007E-02 rms(broyden)= 0.20002E-02 rms(prec ) = 0.26082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8240 6.5290 3.0484 2.4622 1.9588 1.0114 1.0114 1.1301 1.1301 0.9614 0.9614 0.9584 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.19448720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39784691 PAW double counting = 5737.29273641 -5675.83138824 entropy T*S EENTRO = 0.01426675 eigenvalues EBANDS = -563.21842631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31294986 eV energy without entropy = -90.32721661 energy(sigma->0) = -90.31770544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1522400E-03 (-0.6124690E-05) number of electron 50.0000025 magnetization augmentation part 2.0364372 magnetization Broyden mixing: rms(total) = 0.83710E-03 rms(broyden)= 0.83571E-03 rms(prec ) = 0.12922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 7.0694 3.3624 2.5699 2.2971 1.5117 1.0138 1.0138 1.1431 1.1431 1.0011 1.0011 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.18813207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39773162 PAW double counting = 5737.75554590 -5676.29437785 entropy T*S EENTRO = 0.01425387 eigenvalues EBANDS = -563.22462538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31310210 eV energy without entropy = -90.32735597 energy(sigma->0) = -90.31785339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.2964871E-03 (-0.5230366E-05) number of electron 50.0000025 magnetization augmentation part 2.0361200 magnetization Broyden mixing: rms(total) = 0.79870E-03 rms(broyden)= 0.79815E-03 rms(prec ) = 0.10565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 7.4633 3.9019 2.6220 2.2918 1.6559 0.9902 0.9902 1.0399 1.0399 1.0646 1.0646 0.9431 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.18751118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39796467 PAW double counting = 5739.07629925 -5677.61541230 entropy T*S EENTRO = 0.01422773 eigenvalues EBANDS = -563.22546857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31339859 eV energy without entropy = -90.32762632 energy(sigma->0) = -90.31814116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3083424E-04 (-0.3828578E-06) number of electron 50.0000025 magnetization augmentation part 2.0361543 magnetization Broyden mixing: rms(total) = 0.60437E-03 rms(broyden)= 0.60433E-03 rms(prec ) = 0.78771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9180 7.5049 4.0614 2.5762 2.5762 1.7412 1.0537 1.0537 1.1189 1.1189 1.1494 1.1494 0.9791 0.9791 0.9076 0.8011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.16894496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39683682 PAW double counting = 5738.54277832 -5677.08161846 entropy T*S EENTRO = 0.01423529 eigenvalues EBANDS = -563.24321824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31342942 eV energy without entropy = -90.32766471 energy(sigma->0) = -90.31817452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.4227551E-04 (-0.1599478E-05) number of electron 50.0000025 magnetization augmentation part 2.0363735 magnetization Broyden mixing: rms(total) = 0.38788E-03 rms(broyden)= 0.38718E-03 rms(prec ) = 0.48416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9560 7.8448 4.5748 2.7673 2.5780 2.0605 1.4126 1.0244 1.0244 1.1013 1.1013 1.1357 1.1357 0.9124 0.9124 0.9125 0.7981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.13837473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39539986 PAW double counting = 5737.37612092 -5675.91468428 entropy T*S EENTRO = 0.01425060 eigenvalues EBANDS = -563.27268588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31347170 eV energy without entropy = -90.32772230 energy(sigma->0) = -90.31822190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8268940E-05 (-0.2896557E-06) number of electron 50.0000025 magnetization augmentation part 2.0363735 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 926.59135062 -Hartree energ DENC = -2896.15681482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39651378 PAW double counting = 5737.66633669 -5676.20535926 entropy T*S EENTRO = 0.01424933 eigenvalues EBANDS = -563.25490749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31347996 eV energy without entropy = -90.32772929 energy(sigma->0) = -90.31822974 -------------------------------------------------------------------------------------------------------- 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 -79.6530 2 -79.8082 3 -79.6447 4 -79.5404 5 -93.0734 6 -93.1273 7 -92.9127 8 -92.9273 9 -39.5357 10 -39.5768 11 -39.6762 12 -39.6742 13 -39.6772 14 -39.5454 15 -39.8918 16 -39.8930 17 -39.9028 18 -43.6947 E-fermi : -5.6983 XC(G=0): -2.6344 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1839 2.00000 2 -23.9746 2.00000 3 -23.6709 2.00000 4 -23.3258 2.00000 5 -14.0843 2.00000 6 -13.4710 2.00000 7 -12.4552 2.00000 8 -11.5177 2.00000 9 -10.5823 2.00000 10 -9.7431 2.00000 11 -9.6720 2.00000 12 -9.2506 2.00000 13 -8.9025 2.00000 14 -8.8124 2.00000 15 -8.4517 2.00000 16 -8.0738 2.00000 17 -7.8410 2.00000 18 -7.8154 2.00000 19 -7.2197 2.00000 20 -6.9103 2.00000 21 -6.7449 2.00000 22 -6.6072 2.00000 23 -6.3044 2.00016 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3134799641 eV energy without entropy= -90.3277292892 energy(sigma->0) = -90.31822974 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.236 2.974 0.005 4.215 3 1.232 2.987 0.004 4.223 4 1.248 2.926 0.011 4.185 5 0.669 0.955 0.310 1.934 6 0.672 0.962 0.311 1.945 7 0.676 0.964 0.300 1.940 8 0.688 0.980 0.203 1.871 9 0.153 0.001 0.000 0.154 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 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.17 15.73 1.15 26.06 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): 159.788 User time (sec): 159.028 System time (sec): 0.760 Elapsed time (sec): 159.921 Maximum memory used (kb): 889276. Average memory used (kb): N/A Minor page faults: 121635 Major page faults: 0 Voluntary context switches: 4275