./iterations/neb0_image04_iter260_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 08:38:26 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 0.467 0.261 0.491- 6 1.64 5 1.64 2 0.557 0.505 0.427- 6 1.63 8 1.64 3 0.284 0.349 0.673- 5 1.64 7 1.64 4 0.240 0.580 0.553- 18 0.97 7 1.66 5 0.326 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.348 0.447- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.241 0.504 0.700- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.580 0.665 0.401- 15 1.48 17 1.49 16 1.49 2 1.64 9 0.344 0.106 0.648- 5 1.49 10 0.218 0.215 0.466- 5 1.49 11 0.648 0.291 0.319- 6 1.49 12 0.700 0.339 0.555- 6 1.49 13 0.106 0.508 0.764- 7 1.49 14 0.343 0.563 0.792- 7 1.49 15 0.456 0.738 0.437- 8 1.48 16 0.613 0.689 0.257- 8 1.49 17 0.694 0.715 0.484- 8 1.49 18 0.194 0.665 0.547- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466778080 0.261278580 0.490750000 0.556842180 0.504641600 0.426923380 0.284411550 0.348648900 0.673140670 0.239962770 0.580234470 0.553293370 0.325809130 0.230242660 0.568060330 0.598462570 0.348083310 0.447140890 0.241391410 0.504216810 0.700473810 0.580162810 0.665412310 0.401224160 0.343607720 0.105751710 0.648246480 0.218147190 0.214669010 0.465882790 0.648216300 0.291298760 0.319247080 0.700176430 0.339484300 0.555066550 0.106471940 0.508265370 0.763804890 0.342950060 0.562688130 0.792270190 0.455900000 0.738032520 0.436790680 0.612830330 0.689106380 0.257450540 0.693827750 0.715104900 0.484277050 0.194137730 0.665358070 0.547015410 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) 0.46677808 0.26127858 0.49075000 0.55684218 0.50464160 0.42692338 0.28441155 0.34864890 0.67314067 0.23996277 0.58023447 0.55329337 0.32580913 0.23024266 0.56806033 0.59846257 0.34808331 0.44714089 0.24139141 0.50421681 0.70047381 0.58016281 0.66541231 0.40122416 0.34360772 0.10575171 0.64824648 0.21814719 0.21466901 0.46588279 0.64821630 0.29129876 0.31924708 0.70017643 0.33948430 0.55506655 0.10647194 0.50826537 0.76380489 0.34295006 0.56268813 0.79227019 0.45590000 0.73803252 0.43679068 0.61283033 0.68910638 0.25745054 0.69382775 0.71510490 0.48427705 0.19413773 0.66535807 0.54701541 position of ions in cartesian coordinates (Angst): 4.66778080 2.61278580 4.90750000 5.56842180 5.04641600 4.26923380 2.84411550 3.48648900 6.73140670 2.39962770 5.80234470 5.53293370 3.25809130 2.30242660 5.68060330 5.98462570 3.48083310 4.47140890 2.41391410 5.04216810 7.00473810 5.80162810 6.65412310 4.01224160 3.43607720 1.05751710 6.48246480 2.18147190 2.14669010 4.65882790 6.48216300 2.91298760 3.19247080 7.00176430 3.39484300 5.55066550 1.06471940 5.08265370 7.63804890 3.42950060 5.62688130 7.92270190 4.55900000 7.38032520 4.36790680 6.12830330 6.89106380 2.57450540 6.93827750 7.15104900 4.84277050 1.94137730 6.65358070 5.47015410 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3672057E+03 (-0.1430012E+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 = 881.53132928 -Hartree energ DENC = -2674.97556021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82061014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00837910 eigenvalues EBANDS = -271.90385941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.20571690 eV energy without entropy = 367.19733779 energy(sigma->0) = 367.20292386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3662506E+03 (-0.3550040E+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 = 881.53132928 -Hartree energ DENC = -2674.97556021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82061014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00433370 eigenvalues EBANDS = -638.15040348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.95512742 eV energy without entropy = 0.95079372 energy(sigma->0) = 0.95368286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9703939E+02 (-0.9674992E+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 = 881.53132928 -Hartree energ DENC = -2674.97556021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82061014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02541131 eigenvalues EBANDS = -735.21087504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.08426654 eV energy without entropy = -96.10967784 energy(sigma->0) = -96.09273697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4260135E+01 (-0.4250757E+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 = 881.53132928 -Hartree energ DENC = -2674.97556021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82061014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02920296 eigenvalues EBANDS = -739.47480158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34440142 eV energy without entropy = -100.37360438 energy(sigma->0) = -100.35413574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8355244E-01 (-0.8352329E-01) number of electron 50.0000000 magnetization augmentation part 2.6853449 magnetization Broyden mixing: rms(total) = 0.22371E+01 rms(broyden)= 0.22360E+01 rms(prec ) = 0.27508E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2674.97556021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82061014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02911140 eigenvalues EBANDS = -739.55826246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42795386 eV energy without entropy = -100.45706526 energy(sigma->0) = -100.43765766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8731630E+01 (-0.3123995E+01) number of electron 49.9999996 magnetization augmentation part 2.1216424 magnetization Broyden mixing: rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01 rms(prec ) = 0.13105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2779.35145841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60153824 PAW double counting = 3119.74618989 -3058.18329087 entropy T*S EENTRO = 0.02621313 eigenvalues EBANDS = -631.70199648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69632403 eV energy without entropy = -91.72253716 energy(sigma->0) = -91.70506174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8593547E+00 (-0.1823413E+00) number of electron 49.9999997 magnetization augmentation part 2.0366634 magnetization Broyden mixing: rms(total) = 0.48524E+00 rms(broyden)= 0.48515E+00 rms(prec ) = 0.59699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1237 1.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2806.20292953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72025037 PAW double counting = 4757.17448140 -4695.73552383 entropy T*S EENTRO = 0.02643140 eigenvalues EBANDS = -605.98615966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83696937 eV energy without entropy = -90.86340078 energy(sigma->0) = -90.84577984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4120078E+00 (-0.5510175E-01) number of electron 49.9999997 magnetization augmentation part 2.0561045 magnetization Broyden mixing: rms(total) = 0.17840E+00 rms(broyden)= 0.17836E+00 rms(prec ) = 0.24640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.1092 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2822.05149257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99349012 PAW double counting = 5477.80000898 -5416.37282583 entropy T*S EENTRO = 0.02547195 eigenvalues EBANDS = -590.98609468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42496155 eV energy without entropy = -90.45043350 energy(sigma->0) = -90.43345220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9162327E-01 (-0.1521720E-01) number of electron 49.9999997 magnetization augmentation part 2.0649507 magnetization Broyden mixing: rms(total) = 0.57861E-01 rms(broyden)= 0.57777E-01 rms(prec ) = 0.11008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 2.2611 1.1235 1.1235 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2836.44570618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91548366 PAW double counting = 5790.36225086 -5728.98340737 entropy T*S EENTRO = 0.02659246 eigenvalues EBANDS = -577.37503218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33333828 eV energy without entropy = -90.35993074 energy(sigma->0) = -90.34220243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1495269E-01 (-0.3913527E-02) number of electron 49.9999997 magnetization augmentation part 2.0570068 magnetization Broyden mixing: rms(total) = 0.35379E-01 rms(broyden)= 0.35369E-01 rms(prec ) = 0.71842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.2002 1.6728 1.0387 1.0387 0.7788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2843.08635316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23579423 PAW double counting = 5842.05419927 -5780.69703985 entropy T*S EENTRO = 0.02516042 eigenvalues EBANDS = -571.01662699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31838559 eV energy without entropy = -90.34354601 energy(sigma->0) = -90.32677239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1748549E-02 (-0.1257782E-02) number of electron 49.9999997 magnetization augmentation part 2.0518004 magnetization Broyden mixing: rms(total) = 0.23685E-01 rms(broyden)= 0.23656E-01 rms(prec ) = 0.49961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.3603 2.3603 1.0526 1.0526 0.8196 0.8196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2847.67151376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36219667 PAW double counting = 5813.99881395 -5752.62436808 entropy T*S EENTRO = 0.02465573 eigenvalues EBANDS = -566.57639911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32013414 eV energy without entropy = -90.34478986 energy(sigma->0) = -90.32835271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2816171E-02 (-0.3062696E-03) number of electron 49.9999997 magnetization augmentation part 2.0536869 magnetization Broyden mixing: rms(total) = 0.13904E-01 rms(broyden)= 0.13863E-01 rms(prec ) = 0.31033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 2.5372 2.5372 1.1785 1.1785 0.9847 0.7450 0.7450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2850.56998121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42279912 PAW double counting = 5782.81763001 -5721.42045513 entropy T*S EENTRO = 0.02536154 eigenvalues EBANDS = -563.76478512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32295031 eV energy without entropy = -90.34831185 energy(sigma->0) = -90.33140416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3271308E-02 (-0.2681521E-03) number of electron 49.9999997 magnetization augmentation part 2.0558107 magnetization Broyden mixing: rms(total) = 0.11042E-01 rms(broyden)= 0.11030E-01 rms(prec ) = 0.20951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 2.9405 2.4332 1.5698 1.1410 1.1410 0.9569 0.7364 0.7364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2852.07395871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43916678 PAW double counting = 5768.01622887 -5706.60475310 entropy T*S EENTRO = 0.02484631 eigenvalues EBANDS = -562.29423225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32622162 eV energy without entropy = -90.35106793 energy(sigma->0) = -90.33450372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) :-0.3729201E-02 (-0.2111970E-03) number of electron 49.9999997 magnetization augmentation part 2.0540037 magnetization Broyden mixing: rms(total) = 0.49686E-02 rms(broyden)= 0.49609E-02 rms(prec ) = 0.10881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 4.2184 2.4893 2.1155 1.1313 1.1313 0.9687 0.9102 0.7147 0.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2853.92270652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48275058 PAW double counting = 5772.77095323 -5711.36225773 entropy T*S EENTRO = 0.02498659 eigenvalues EBANDS = -560.49015743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32995082 eV energy without entropy = -90.35493740 energy(sigma->0) = -90.33827968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2251630E-02 (-0.5528609E-04) number of electron 49.9999997 magnetization augmentation part 2.0534272 magnetization Broyden mixing: rms(total) = 0.48959E-02 rms(broyden)= 0.48940E-02 rms(prec ) = 0.81660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 4.5137 2.5676 2.3253 1.1541 1.1541 1.0477 1.0477 0.9389 0.7283 0.7283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.49961721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48015694 PAW double counting = 5769.70930710 -5708.29862208 entropy T*S EENTRO = 0.02489916 eigenvalues EBANDS = -559.91480683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33220245 eV energy without entropy = -90.35710161 energy(sigma->0) = -90.34050217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) :-0.2173280E-02 (-0.6122592E-04) number of electron 49.9999997 magnetization augmentation part 2.0543829 magnetization Broyden mixing: rms(total) = 0.30828E-02 rms(broyden)= 0.30785E-02 rms(prec ) = 0.51610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7190 5.6791 2.7604 2.1878 1.8109 1.0775 1.0775 0.9657 0.9657 0.9364 0.7241 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.66111545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47434884 PAW double counting = 5768.56354958 -5707.15193396 entropy T*S EENTRO = 0.02499974 eigenvalues EBANDS = -559.75070495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33437573 eV energy without entropy = -90.35937547 energy(sigma->0) = -90.34270897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1214177E-02 (-0.2094633E-04) number of electron 49.9999997 magnetization augmentation part 2.0545671 magnetization Broyden mixing: rms(total) = 0.33932E-02 rms(broyden)= 0.33919E-02 rms(prec ) = 0.45947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 5.7863 2.9545 2.2946 1.9706 1.1403 1.1403 0.9969 0.9132 0.7222 0.7222 0.8963 0.8963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.59086269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46394700 PAW double counting = 5765.89456043 -5704.48268011 entropy T*S EENTRO = 0.02491960 eigenvalues EBANDS = -559.81195460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33558990 eV energy without entropy = -90.36050950 energy(sigma->0) = -90.34389644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.5498872E-03 (-0.9085930E-05) number of electron 49.9999997 magnetization augmentation part 2.0544984 magnetization Broyden mixing: rms(total) = 0.17372E-02 rms(broyden)= 0.17363E-02 rms(prec ) = 0.24800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7791 6.4102 3.1054 2.3983 1.8263 1.8263 1.0301 1.0301 1.1216 1.1216 0.9031 0.9031 0.7264 0.7264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.64555647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46488246 PAW double counting = 5768.40913608 -5706.99734916 entropy T*S EENTRO = 0.02494679 eigenvalues EBANDS = -559.75867995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33613979 eV energy without entropy = -90.36108658 energy(sigma->0) = -90.34445539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3654986E-03 (-0.1285122E-04) number of electron 49.9999997 magnetization augmentation part 2.0540288 magnetization Broyden mixing: rms(total) = 0.14288E-02 rms(broyden)= 0.14269E-02 rms(prec ) = 0.18282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7833 6.8063 3.4371 2.5674 2.1176 1.5052 1.0149 1.0149 1.1270 1.1270 0.7260 0.7260 0.9584 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.66654346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46674508 PAW double counting = 5770.19908024 -5708.78769054 entropy T*S EENTRO = 0.02491968 eigenvalues EBANDS = -559.73949676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33650529 eV energy without entropy = -90.36142496 energy(sigma->0) = -90.34481185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.9606742E-04 (-0.1239706E-05) number of electron 49.9999997 magnetization augmentation part 2.0540623 magnetization Broyden mixing: rms(total) = 0.10174E-02 rms(broyden)= 0.10173E-02 rms(prec ) = 0.12980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8140 7.2484 3.8925 2.5351 2.2995 1.1906 1.1906 1.1541 1.1541 1.2130 1.0469 1.0469 0.7264 0.7264 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.65965830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46613766 PAW double counting = 5769.83232369 -5708.42072220 entropy T*S EENTRO = 0.02492318 eigenvalues EBANDS = -559.74608586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33660136 eV energy without entropy = -90.36152454 energy(sigma->0) = -90.34490908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.5868656E-04 (-0.2335747E-05) number of electron 49.9999997 magnetization augmentation part 2.0541687 magnetization Broyden mixing: rms(total) = 0.25183E-03 rms(broyden)= 0.24966E-03 rms(prec ) = 0.38359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 7.4873 4.3306 2.5585 2.5585 1.9421 1.2042 1.2042 1.1589 1.1007 1.1007 1.0180 1.0180 0.7261 0.7261 0.8908 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.64604686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46524308 PAW double counting = 5769.01919378 -5707.60746667 entropy T*S EENTRO = 0.02491796 eigenvalues EBANDS = -559.75898180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33666004 eV energy without entropy = -90.36157801 energy(sigma->0) = -90.34496603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.5092213E-04 (-0.5837485E-06) number of electron 49.9999997 magnetization augmentation part 2.0541334 magnetization Broyden mixing: rms(total) = 0.16071E-03 rms(broyden)= 0.16066E-03 rms(prec ) = 0.22685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 7.7361 4.6346 2.7956 2.4854 2.0198 1.1885 1.1885 1.3628 1.0592 1.0592 1.0620 1.0620 0.7265 0.7265 0.9018 0.9018 0.8311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.64639041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46565155 PAW double counting = 5768.96079320 -5707.54928304 entropy T*S EENTRO = 0.02491868 eigenvalues EBANDS = -559.75888142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33671097 eV energy without entropy = -90.36162964 energy(sigma->0) = -90.34501719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6020848E-05 (-0.1459489E-06) number of electron 49.9999997 magnetization augmentation part 2.0541334 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 881.53132928 -Hartree energ DENC = -2854.64452076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46553765 PAW double counting = 5768.79966434 -5707.38811963 entropy T*S EENTRO = 0.02492056 eigenvalues EBANDS = -559.76067963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33671699 eV energy without entropy = -90.36163755 energy(sigma->0) = -90.34502384 -------------------------------------------------------------------------------------------------------- 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 -79.6363 2 -79.5880 3 -79.6152 4 -79.5761 5 -93.0629 6 -93.0505 7 -92.9387 8 -92.6528 9 -39.5636 10 -39.5653 11 -39.6077 12 -39.5986 13 -39.5084 14 -39.4482 15 -39.6305 16 -39.5764 17 -39.6111 18 -43.9905 E-fermi : -5.6851 XC(G=0): -2.6715 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1934 2.00000 2 -23.9384 2.00000 3 -23.5929 2.00000 4 -23.2835 2.00000 5 -14.1213 2.00000 6 -13.4112 2.00000 7 -12.4821 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-.581E+01 0.307E+02 0.139E+02 -.249E-03 -.103E-02 0.129E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66778 2.61279 4.90750 -0.018280 -0.039388 0.016409 5.56842 5.04642 4.26923 0.037611 0.037280 -0.032078 2.84412 3.48649 6.73141 0.000207 0.017006 0.008366 2.39963 5.80234 5.53293 -0.023480 -0.021976 0.065474 3.25809 2.30243 5.68060 -0.001328 -0.095935 -0.022381 5.98463 3.48083 4.47141 -0.139165 0.047676 0.023814 2.41391 5.04217 7.00474 0.010274 -0.024591 0.051418 5.80163 6.65412 4.01224 0.079976 -0.086340 -0.072637 3.43608 1.05752 6.48246 -0.007221 0.044009 -0.053303 2.18147 2.14669 4.65883 0.056231 -0.000091 0.013972 6.48216 2.91299 3.19247 0.029459 0.001548 -0.042071 7.00176 3.39484 5.55067 0.075613 -0.034638 0.053400 1.06472 5.08265 7.63805 -0.023609 -0.006940 -0.013497 3.42950 5.62688 7.92270 0.025152 0.045932 -0.009818 4.55900 7.38033 4.36791 -0.065335 0.069423 0.027767 6.12830 6.89106 2.57451 -0.010806 -0.003284 -0.007913 6.93828 7.15105 4.84277 0.005740 -0.000478 0.040296 1.94138 6.65358 5.47015 -0.031039 0.050786 -0.047218 ----------------------------------------------------------------------------------- total drift: 0.028375 -0.001359 -0.003651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3367169862 eV energy without entropy= -90.3616375497 energy(sigma->0) = -90.34502384 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.231 2.984 0.004 4.219 3 1.234 2.983 0.005 4.221 4 1.245 2.947 0.011 4.203 5 0.669 0.955 0.312 1.936 6 0.669 0.960 0.316 1.944 7 0.674 0.962 0.302 1.938 8 0.686 0.980 0.206 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.813 User time (sec): 158.953 System time (sec): 0.860 Elapsed time (sec): 160.003 Maximum memory used (kb): 890932. Average memory used (kb): N/A Minor page faults: 114109 Major page faults: 0 Voluntary context switches: 3524