./iterations/neb0_image07_iter240_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 07:42:18 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 0.476 0.224 0.498- 6 1.64 5 1.64 2 0.593 0.457 0.428- 8 1.64 6 1.64 3 0.311 0.350 0.672- 7 1.64 5 1.65 4 0.350 0.554 0.501- 7 1.64 8 1.66 5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.297 0.454- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.343 0.100 0.677- 5 1.48 10 0.224 0.197 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.284 0.562- 6 1.49 13 0.147 0.548 0.647- 7 1.48 14 0.366 0.580 0.756- 7 1.49 15 0.340 0.929 0.505- 18 0.75 16 0.470 0.634 0.292- 8 1.48 17 0.562 0.694 0.515- 8 1.49 18 0.312 0.875 0.548- 15 0.75 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) 0.475990310 0.223921260 0.498379900 0.593321820 0.457414500 0.427606880 0.310875840 0.350318710 0.672264110 0.349981740 0.553696700 0.500541150 0.335677960 0.214148890 0.583051380 0.615686910 0.297098930 0.454322990 0.291041030 0.511505740 0.647217920 0.496861310 0.589779020 0.431041920 0.342908430 0.100371080 0.677456410 0.224356040 0.197307910 0.485521340 0.659926530 0.232984700 0.328099610 0.717158050 0.284257180 0.562408150 0.147263580 0.547891700 0.646562830 0.366075810 0.579937240 0.755961990 0.340108600 0.928684310 0.505170560 0.469533400 0.634239990 0.292498190 0.561814570 0.694421630 0.514648800 0.311503910 0.874538330 0.548303590 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) 0.47599031 0.22392126 0.49837990 0.59332182 0.45741450 0.42760688 0.31087584 0.35031871 0.67226411 0.34998174 0.55369670 0.50054115 0.33567796 0.21414889 0.58305138 0.61568691 0.29709893 0.45432299 0.29104103 0.51150574 0.64721792 0.49686131 0.58977902 0.43104192 0.34290843 0.10037108 0.67745641 0.22435604 0.19730791 0.48552134 0.65992653 0.23298470 0.32809961 0.71715805 0.28425718 0.56240815 0.14726358 0.54789170 0.64656283 0.36607581 0.57993724 0.75596199 0.34010860 0.92868431 0.50517056 0.46953340 0.63423999 0.29249819 0.56181457 0.69442163 0.51464880 0.31150391 0.87453833 0.54830359 position of ions in cartesian coordinates (Angst): 4.75990310 2.23921260 4.98379900 5.93321820 4.57414500 4.27606880 3.10875840 3.50318710 6.72264110 3.49981740 5.53696700 5.00541150 3.35677960 2.14148890 5.83051380 6.15686910 2.97098930 4.54322990 2.91041030 5.11505740 6.47217920 4.96861310 5.89779020 4.31041920 3.42908430 1.00371080 6.77456410 2.24356040 1.97307910 4.85521340 6.59926530 2.32984700 3.28099610 7.17158050 2.84257180 5.62408150 1.47263580 5.47891700 6.46562830 3.66075810 5.79937240 7.55961990 3.40108600 9.28684310 5.05170560 4.69533400 6.34239990 2.92498190 5.61814570 6.94421630 5.14648800 3.11503910 8.74538330 5.48303590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1350 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3718739E+03 (-0.1432709E+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 = 1099.67913798 -Hartree energ DENC = -2890.25001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18719323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00478753 eigenvalues EBANDS = -270.46243626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.87391283 eV energy without entropy = 371.87870036 energy(sigma->0) = 371.87550867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3680122E+03 (-0.3561347E+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 = 1099.67913798 -Hartree energ DENC = -2890.25001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18719323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00814370 eigenvalues EBANDS = -638.48757813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.86170220 eV energy without entropy = 3.85355850 energy(sigma->0) = 3.85898763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003642E+03 (-0.1000271E+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 = 1099.67913798 -Hartree energ DENC = -2890.25001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18719323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01516231 eigenvalues EBANDS = -738.85881494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.50251600 eV energy without entropy = -96.51767831 energy(sigma->0) = -96.50757011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4654180E+01 (-0.4641371E+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 = 1099.67913798 -Hartree energ DENC = -2890.25001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18719323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01885124 eigenvalues EBANDS = -743.51668409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15669623 eV energy without entropy = -101.17554746 energy(sigma->0) = -101.16297997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9320081E-01 (-0.9314055E-01) number of electron 50.0000044 magnetization augmentation part 2.6968259 magnetization Broyden mixing: rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01 rms(prec ) = 0.27752E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -2890.25001257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18719323 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01854221 eigenvalues EBANDS = -743.60957588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24989704 eV energy without entropy = -101.26843925 energy(sigma->0) = -101.25607778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8652749E+01 (-0.3073121E+01) number of electron 50.0000035 magnetization augmentation part 2.1293719 magnetization Broyden mixing: rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 1.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -2992.02431785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00983199 PAW double counting = 3162.44803498 -3100.83790221 entropy T*S EENTRO = 0.02075599 eigenvalues EBANDS = -638.52783984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.59714777 eV energy without entropy = -92.61790376 energy(sigma->0) = -92.60406643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8606355E+00 (-0.1746336E+00) number of electron 50.0000034 magnetization augmentation part 2.0426659 magnetization Broyden mixing: rms(total) = 0.48033E+00 rms(broyden)= 0.48026E+00 rms(prec ) = 0.58390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 1.1160 1.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3018.70128036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19459737 PAW double counting = 4890.99970002 -4829.51765657 entropy T*S EENTRO = 0.01919576 eigenvalues EBANDS = -613.04535766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73651227 eV energy without entropy = -91.75570803 energy(sigma->0) = -91.74291086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3751242E+00 (-0.5421162E-01) number of electron 50.0000035 magnetization augmentation part 2.0625174 magnetization Broyden mixing: rms(total) = 0.16196E+00 rms(broyden)= 0.16195E+00 rms(prec ) = 0.22105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.1948 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3034.30737006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48850413 PAW double counting = 5668.08951645 -5606.61889897 entropy T*S EENTRO = 0.01709866 eigenvalues EBANDS = -598.34452748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36138810 eV energy without entropy = -91.37848676 energy(sigma->0) = -91.36708765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8165735E-01 (-0.1305363E-01) number of electron 50.0000036 magnetization augmentation part 2.0639947 magnetization Broyden mixing: rms(total) = 0.42033E-01 rms(broyden)= 0.42012E-01 rms(prec ) = 0.85018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 2.4302 1.0953 1.0953 1.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3050.06946236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48794841 PAW double counting = 5970.29407720 -5908.87849750 entropy T*S EENTRO = 0.01664949 eigenvalues EBANDS = -583.44473517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27973075 eV energy without entropy = -91.29638024 energy(sigma->0) = -91.28528058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8993156E-02 (-0.3986345E-02) number of electron 50.0000036 magnetization augmentation part 2.0542584 magnetization Broyden mixing: rms(total) = 0.28720E-01 rms(broyden)= 0.28710E-01 rms(prec ) = 0.52446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 2.5000 2.5000 0.9614 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3059.64625146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86002358 PAW double counting = 5983.33858690 -5921.93540132 entropy T*S EENTRO = 0.01728544 eigenvalues EBANDS = -574.21926990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27073760 eV energy without entropy = -91.28802303 energy(sigma->0) = -91.27649941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4519169E-02 (-0.1231922E-02) number of electron 50.0000035 magnetization augmentation part 2.0613753 magnetization Broyden mixing: rms(total) = 0.15057E-01 rms(broyden)= 0.15048E-01 rms(prec ) = 0.30124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6273 2.7475 1.9503 1.7659 0.9677 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3061.37819489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78450602 PAW double counting = 5902.45770505 -5841.00824197 entropy T*S EENTRO = 0.01756249 eigenvalues EBANDS = -572.46288262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27525677 eV energy without entropy = -91.29281925 energy(sigma->0) = -91.28111093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2853173E-02 (-0.2567819E-03) number of electron 50.0000035 magnetization augmentation part 2.0599329 magnetization Broyden mixing: rms(total) = 0.85240E-02 rms(broyden)= 0.85231E-02 rms(prec ) = 0.18179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8119 3.7429 2.5579 2.0781 1.1506 1.1506 0.9563 1.0472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3064.27164185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89112518 PAW double counting = 5927.56798470 -5866.12131016 entropy T*S EENTRO = 0.01739360 eigenvalues EBANDS = -569.67595058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27810994 eV energy without entropy = -91.29550354 energy(sigma->0) = -91.28390781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3920724E-02 (-0.1696331E-03) number of electron 50.0000036 magnetization augmentation part 2.0590062 magnetization Broyden mixing: rms(total) = 0.55396E-02 rms(broyden)= 0.55374E-02 rms(prec ) = 0.97735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7092 3.7368 2.4169 2.1946 0.9390 1.1122 1.1122 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.01312458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89923489 PAW double counting = 5920.45739999 -5859.00544747 entropy T*S EENTRO = 0.01737317 eigenvalues EBANDS = -567.95175583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28203066 eV energy without entropy = -91.29940383 energy(sigma->0) = -91.28782172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2510282E-02 (-0.6634260E-04) number of electron 50.0000035 magnetization augmentation part 2.0599544 magnetization Broyden mixing: rms(total) = 0.39953E-02 rms(broyden)= 0.39934E-02 rms(prec ) = 0.69489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 5.1392 2.4945 2.4264 1.1262 1.1262 0.9151 1.2149 1.2149 1.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.24230921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89543864 PAW double counting = 5921.90324140 -5860.45167808 entropy T*S EENTRO = 0.01766383 eigenvalues EBANDS = -567.72118670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28454094 eV energy without entropy = -91.30220477 energy(sigma->0) = -91.29042889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2229669E-02 (-0.4674589E-04) number of electron 50.0000035 magnetization augmentation part 2.0588987 magnetization Broyden mixing: rms(total) = 0.37109E-02 rms(broyden)= 0.37093E-02 rms(prec ) = 0.53420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8701 5.8536 2.7301 2.2120 1.9500 1.1284 1.1284 0.9395 0.9395 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.71247796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90447285 PAW double counting = 5927.88464787 -5866.43718891 entropy T*S EENTRO = 0.01768805 eigenvalues EBANDS = -567.25820169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28677061 eV energy without entropy = -91.30445867 energy(sigma->0) = -91.29266663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8424024E-03 (-0.1469429E-04) number of electron 50.0000035 magnetization augmentation part 2.0588090 magnetization Broyden mixing: rms(total) = 0.15118E-02 rms(broyden)= 0.15107E-02 rms(prec ) = 0.25992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9891 6.7807 3.1089 2.4978 1.9459 1.1720 1.1720 1.1888 0.9466 1.0300 1.0184 1.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.69303885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89847868 PAW double counting = 5926.13005347 -5864.68175406 entropy T*S EENTRO = 0.01757584 eigenvalues EBANDS = -567.27321728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28761302 eV energy without entropy = -91.30518886 energy(sigma->0) = -91.29347163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8951657E-03 (-0.1893429E-04) number of electron 50.0000035 magnetization augmentation part 2.0591973 magnetization Broyden mixing: rms(total) = 0.18590E-02 rms(broyden)= 0.18576E-02 rms(prec ) = 0.24247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0031 7.0837 3.5297 2.5621 2.1806 1.5317 1.1388 1.1388 0.9307 0.9810 0.9810 0.9898 0.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.62810362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89446625 PAW double counting = 5925.32757581 -5863.87783104 entropy T*S EENTRO = 0.01747519 eigenvalues EBANDS = -567.33637995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28850818 eV energy without entropy = -91.30598337 energy(sigma->0) = -91.29433324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2060337E-03 (-0.2875545E-05) number of electron 50.0000035 magnetization augmentation part 2.0590411 magnetization Broyden mixing: rms(total) = 0.95150E-03 rms(broyden)= 0.95135E-03 rms(prec ) = 0.11977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9922 7.1972 3.7059 2.4790 2.4790 1.6502 1.0696 1.0696 1.1227 1.1227 1.1031 1.1031 0.9334 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.62841407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89373274 PAW double counting = 5924.45261892 -5863.00293127 entropy T*S EENTRO = 0.01752941 eigenvalues EBANDS = -567.33553911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28871422 eV energy without entropy = -91.30624362 energy(sigma->0) = -91.29455735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.1223591E-03 (-0.2528568E-05) number of electron 50.0000035 magnetization augmentation part 2.0590275 magnetization Broyden mixing: rms(total) = 0.27948E-03 rms(broyden)= 0.27823E-03 rms(prec ) = 0.40570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0407 7.5953 4.3776 2.6249 2.4765 2.0068 1.0712 1.0712 1.1374 1.1374 1.0830 1.0830 1.0809 0.9352 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.60229697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89257596 PAW double counting = 5923.99894509 -5862.54888438 entropy T*S EENTRO = 0.01755022 eigenvalues EBANDS = -567.36101567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28883657 eV energy without entropy = -91.30638679 energy(sigma->0) = -91.29468665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4273466E-04 (-0.3948177E-06) number of electron 50.0000035 magnetization augmentation part 2.0589875 magnetization Broyden mixing: rms(total) = 0.26311E-03 rms(broyden)= 0.26303E-03 rms(prec ) = 0.33786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0192 7.7570 4.5746 2.7029 2.5675 1.9677 1.0766 1.0766 1.2799 1.1481 1.1481 1.0776 1.0776 0.9741 0.9741 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.60808829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89341918 PAW double counting = 5924.49009815 -5863.04026017 entropy T*S EENTRO = 0.01755059 eigenvalues EBANDS = -567.35588795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28887931 eV energy without entropy = -91.30642990 energy(sigma->0) = -91.29472951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1552747E-04 (-0.1638754E-06) number of electron 50.0000035 magnetization augmentation part 2.0589575 magnetization Broyden mixing: rms(total) = 0.22490E-03 rms(broyden)= 0.22487E-03 rms(prec ) = 0.28533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0325 7.8886 4.8399 2.8217 2.5583 1.9538 1.7542 1.0857 1.0857 1.2267 1.2267 1.1378 1.1378 1.0167 1.0167 0.8491 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.61211108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89366247 PAW double counting = 5924.41583477 -5862.96611802 entropy T*S EENTRO = 0.01754741 eigenvalues EBANDS = -567.35199957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28889484 eV energy without entropy = -91.30644225 energy(sigma->0) = -91.29474397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.7237141E-05 (-0.9587156E-07) number of electron 50.0000035 magnetization augmentation part 2.0589575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1099.67913798 -Hartree energ DENC = -3066.61049352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89359539 PAW double counting = 5924.33219560 -5862.88248397 entropy T*S EENTRO = 0.01753789 eigenvalues EBANDS = -567.35354264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28890207 eV energy without entropy = -91.30643996 energy(sigma->0) = -91.29474804 -------------------------------------------------------------------------------------------------------- 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 -79.7540 2 -79.7660 3 -79.6604 4 -79.7023 5 -93.1163 6 -93.1678 7 -93.0664 8 -93.2032 9 -39.6750 10 -39.6438 11 -39.6791 12 -39.6767 13 -39.6732 14 -39.6445 15 -40.5785 16 -39.8027 17 -39.7201 18 -40.5608 E-fermi : -5.7351 XC(G=0): -2.5771 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3487 2.00000 2 -23.8225 2.00000 3 -23.7932 2.00000 4 -23.2550 2.00000 5 -14.2769 2.00000 6 -13.0810 2.00000 7 -13.0182 2.00000 8 -11.0600 2.00000 9 -10.3542 2.00000 10 -9.6326 2.00000 11 -9.3748 2.00000 12 -9.3234 2.00000 13 -9.1890 2.00000 14 -9.0184 2.00000 15 -8.7321 2.00000 16 -8.6617 2.00000 17 -8.1353 2.00000 18 -7.6206 2.00000 19 -7.5385 2.00000 20 -7.2319 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2889020739 eV energy without entropy= -91.3064399637 energy(sigma->0) = -91.29474804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.234 2.981 0.005 4.219 3 1.239 2.969 0.006 4.213 4 1.240 2.964 0.006 4.209 5 0.674 0.957 0.306 1.937 6 0.671 0.957 0.311 1.939 7 0.676 0.968 0.310 1.954 8 0.674 0.952 0.300 1.925 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.199 User time (sec): 158.964 System time (sec): 1.236 Elapsed time (sec): 160.465 Maximum memory used (kb): 889948. Average memory used (kb): N/A Minor page faults: 147316 Major page faults: 0 Voluntary context switches: 4572