./iterations/neb0_image02_iter290_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 10:02:23 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 0.453 0.268 0.483- 5 1.63 6 1.64 2 0.541 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.359 0.694- 5 1.63 7 1.66 4 0.252 0.613 0.611- 18 0.97 7 1.65 5 0.325 0.242 0.581- 9 1.49 10 1.49 3 1.63 1 1.63 6 0.585 0.348 0.428- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.66 8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.348 0.113 0.651- 5 1.49 10 0.203 0.238 0.495- 5 1.49 11 0.644 0.268 0.319- 6 1.48 12 0.681 0.371 0.539- 6 1.49 13 0.095 0.483 0.756- 7 1.48 14 0.311 0.552 0.855- 7 1.48 15 0.437 0.720 0.317- 8 1.49 16 0.672 0.688 0.258- 8 1.49 17 0.605 0.708 0.492- 8 1.50 18 0.341 0.649 0.595- 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) 0.453312260 0.268360120 0.483357070 0.540620160 0.493189830 0.365602500 0.311405430 0.358962100 0.693947040 0.252190190 0.612692820 0.611216990 0.325258090 0.242334480 0.581122030 0.585040500 0.348471990 0.427842240 0.240189290 0.502942850 0.734020040 0.565026570 0.656055170 0.357159200 0.347512870 0.112766770 0.650501110 0.203275150 0.238177480 0.495305480 0.644236200 0.267547550 0.318891490 0.681336240 0.371456730 0.539264180 0.095035120 0.483240780 0.756126560 0.310811640 0.551644340 0.854941400 0.437130230 0.720308300 0.317091060 0.671799650 0.688162980 0.257596190 0.605017470 0.707518230 0.492490940 0.340889450 0.648685760 0.594582080 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) 0.45331226 0.26836012 0.48335707 0.54062016 0.49318983 0.36560250 0.31140543 0.35896210 0.69394704 0.25219019 0.61269282 0.61121699 0.32525809 0.24233448 0.58112203 0.58504050 0.34847199 0.42784224 0.24018929 0.50294285 0.73402004 0.56502657 0.65605517 0.35715920 0.34751287 0.11276677 0.65050111 0.20327515 0.23817748 0.49530548 0.64423620 0.26754755 0.31889149 0.68133624 0.37145673 0.53926418 0.09503512 0.48324078 0.75612656 0.31081164 0.55164434 0.85494140 0.43713023 0.72030830 0.31709106 0.67179965 0.68816298 0.25759619 0.60501747 0.70751823 0.49249094 0.34088945 0.64868576 0.59458208 position of ions in cartesian coordinates (Angst): 4.53312260 2.68360120 4.83357070 5.40620160 4.93189830 3.65602500 3.11405430 3.58962100 6.93947040 2.52190190 6.12692820 6.11216990 3.25258090 2.42334480 5.81122030 5.85040500 3.48471990 4.27842240 2.40189290 5.02942850 7.34020040 5.65026570 6.56055170 3.57159200 3.47512870 1.12766770 6.50501110 2.03275150 2.38177480 4.95305480 6.44236200 2.67547550 3.18891490 6.81336240 3.71456730 5.39264180 0.95035120 4.83240780 7.56126560 3.10811640 5.51644340 8.54941400 4.37130230 7.20308300 3.17091060 6.71799650 6.88162980 2.57596190 6.05017470 7.07518230 4.92490940 3.40889450 6.48685760 5.94582080 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3660779E+03 (-0.1430103E+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 = 830.01565961 -Hartree energ DENC = -2623.82315488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83729218 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01260290 eigenvalues EBANDS = -272.66407003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.07794197 eV energy without entropy = 366.09054487 energy(sigma->0) = 366.08214293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3649752E+03 (-0.3532810E+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 = 830.01565961 -Hartree energ DENC = -2623.82315488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83729218 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145255 eigenvalues EBANDS = -637.65331710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.10275035 eV energy without entropy = 1.10129781 energy(sigma->0) = 1.10226617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9670184E+02 (-0.9636935E+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 = 830.01565961 -Hartree energ DENC = -2623.82315488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83729218 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02198297 eigenvalues EBANDS = -734.37568764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59908977 eV energy without entropy = -95.62107274 energy(sigma->0) = -95.60641743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4678475E+01 (-0.4667677E+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 = 830.01565961 -Hartree energ DENC = -2623.82315488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83729218 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02746855 eigenvalues EBANDS = -739.05964872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27756527 eV energy without entropy = -100.30503382 energy(sigma->0) = -100.28672145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9260734E-01 (-0.9256993E-01) number of electron 49.9999996 magnetization augmentation part 2.6728500 magnetization Broyden mixing: rms(total) = 0.22296E+01 rms(broyden)= 0.22286E+01 rms(prec ) = 0.27407E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2623.82315488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83729218 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02716165 eigenvalues EBANDS = -739.15194916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37017261 eV energy without entropy = -100.39733426 energy(sigma->0) = -100.37922649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8693095E+01 (-0.3093344E+01) number of electron 49.9999996 magnetization augmentation part 2.1108608 magnetization Broyden mixing: rms(total) = 0.11749E+01 rms(broyden)= 0.11745E+01 rms(prec ) = 0.13079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2727.17639339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63199911 PAW double counting = 3115.30281492 -3053.72295953 entropy T*S EENTRO = 0.02325145 eigenvalues EBANDS = -632.38660099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67707761 eV energy without entropy = -91.70032906 energy(sigma->0) = -91.68482809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8304088E+00 (-0.1812692E+00) number of electron 49.9999996 magnetization augmentation part 2.0229493 magnetization Broyden mixing: rms(total) = 0.48468E+00 rms(broyden)= 0.48461E+00 rms(prec ) = 0.59023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1394 1.3825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2753.65895380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75036512 PAW double counting = 4762.79852001 -4701.33308003 entropy T*S EENTRO = 0.01988898 eigenvalues EBANDS = -607.07421986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84666879 eV energy without entropy = -90.86655776 energy(sigma->0) = -90.85329845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3796286E+00 (-0.5525340E-01) number of electron 49.9999996 magnetization augmentation part 2.0457096 magnetization Broyden mixing: rms(total) = 0.16920E+00 rms(broyden)= 0.16919E+00 rms(prec ) = 0.22852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2025 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2768.51995657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99143115 PAW double counting = 5480.08711345 -5418.62391995 entropy T*S EENTRO = 0.01828974 eigenvalues EBANDS = -593.07080882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46704020 eV energy without entropy = -90.48532993 energy(sigma->0) = -90.47313678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8299100E-01 (-0.1343813E-01) number of electron 49.9999996 magnetization augmentation part 2.0493631 magnetization Broyden mixing: rms(total) = 0.42583E-01 rms(broyden)= 0.42560E-01 rms(prec ) = 0.83213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 2.4040 1.1079 1.1079 1.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2784.34347084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02559068 PAW double counting = 5793.90673815 -5732.49833426 entropy T*S EENTRO = 0.01750306 eigenvalues EBANDS = -578.14288678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38404920 eV energy without entropy = -90.40155226 energy(sigma->0) = -90.38988355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3897825E-02 (-0.4804080E-02) number of electron 49.9999996 magnetization augmentation part 2.0385346 magnetization Broyden mixing: rms(total) = 0.32480E-01 rms(broyden)= 0.32466E-01 rms(prec ) = 0.53521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 2.2680 2.2680 0.9206 1.1268 1.1268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2793.06891970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40284961 PAW double counting = 5834.25596088 -5772.86241138 entropy T*S EENTRO = 0.01701078 eigenvalues EBANDS = -569.77545237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38015137 eV energy without entropy = -90.39716215 energy(sigma->0) = -90.38582163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3804676E-02 (-0.7778921E-03) number of electron 49.9999996 magnetization augmentation part 2.0417118 magnetization Broyden mixing: rms(total) = 0.11860E-01 rms(broyden)= 0.11858E-01 rms(prec ) = 0.30427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 2.6563 2.0157 1.0121 1.1774 1.2189 1.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2793.49816354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32679155 PAW double counting = 5777.80063378 -5716.37234401 entropy T*S EENTRO = 0.01659230 eigenvalues EBANDS = -569.30827693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38395605 eV energy without entropy = -90.40054835 energy(sigma->0) = -90.38948682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3308011E-02 (-0.6942692E-03) number of electron 49.9999996 magnetization augmentation part 2.0457696 magnetization Broyden mixing: rms(total) = 0.13872E-01 rms(broyden)= 0.13864E-01 rms(prec ) = 0.23735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 2.6213 2.6213 0.9688 1.1393 1.1393 1.0425 1.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2795.88335114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39979177 PAW double counting = 5778.22440766 -5716.78414785 entropy T*S EENTRO = 0.01614059 eigenvalues EBANDS = -567.01091588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38726406 eV energy without entropy = -90.40340465 energy(sigma->0) = -90.39264426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2292605E-02 (-0.2099877E-03) number of electron 49.9999996 magnetization augmentation part 2.0433371 magnetization Broyden mixing: rms(total) = 0.77418E-02 rms(broyden)= 0.77392E-02 rms(prec ) = 0.14732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6193 3.1843 2.5059 2.0123 0.9423 1.0882 1.0882 1.0667 1.0667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2796.85563939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39966564 PAW double counting = 5764.85318543 -5703.41260283 entropy T*S EENTRO = 0.01616538 eigenvalues EBANDS = -566.04114169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38955666 eV energy without entropy = -90.40572204 energy(sigma->0) = -90.39494512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3097827E-02 (-0.1351440E-03) number of electron 49.9999996 magnetization augmentation part 2.0420222 magnetization Broyden mixing: rms(total) = 0.71255E-02 rms(broyden)= 0.71231E-02 rms(prec ) = 0.10333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 4.3045 2.4171 2.4171 1.1578 1.1578 1.0790 0.8965 0.9252 0.9252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.30742028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43820732 PAW double counting = 5774.93814087 -5713.49754173 entropy T*S EENTRO = 0.01602028 eigenvalues EBANDS = -564.63087175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39265449 eV energy without entropy = -90.40867477 energy(sigma->0) = -90.39799459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1570488E-02 (-0.2647067E-04) number of electron 49.9999996 magnetization augmentation part 2.0413344 magnetization Broyden mixing: rms(total) = 0.57263E-02 rms(broyden)= 0.57257E-02 rms(prec ) = 0.80137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7477 5.0290 2.5727 2.4289 1.0503 1.0503 1.3614 1.1044 1.1044 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.78022725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44904481 PAW double counting = 5776.39403308 -5714.95510189 entropy T*S EENTRO = 0.01592387 eigenvalues EBANDS = -564.16870840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39422498 eV energy without entropy = -90.41014885 energy(sigma->0) = -90.39953294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1390418E-02 (-0.1020196E-03) number of electron 49.9999996 magnetization augmentation part 2.0434784 magnetization Broyden mixing: rms(total) = 0.34151E-02 rms(broyden)= 0.34091E-02 rms(prec ) = 0.47892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8442 6.0325 2.8496 2.5362 1.8070 1.0226 1.0226 1.1144 1.1144 0.9496 0.9496 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.69217307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43311031 PAW double counting = 5770.10402818 -5708.66091009 entropy T*S EENTRO = 0.01587579 eigenvalues EBANDS = -564.24635731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39561540 eV energy without entropy = -90.41149119 energy(sigma->0) = -90.40090733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6719618E-03 (-0.1153941E-04) number of electron 49.9999996 magnetization augmentation part 2.0434948 magnetization Broyden mixing: rms(total) = 0.32859E-02 rms(broyden)= 0.32857E-02 rms(prec ) = 0.40949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8546 6.3766 3.0347 2.4145 2.1788 1.0454 1.0454 1.1652 1.1652 0.9639 0.9639 0.9643 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.72359554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43086925 PAW double counting = 5770.94090684 -5709.49829108 entropy T*S EENTRO = 0.01590835 eigenvalues EBANDS = -564.21289598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39628736 eV energy without entropy = -90.41219571 energy(sigma->0) = -90.40159014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3338634E-03 (-0.9084869E-05) number of electron 49.9999996 magnetization augmentation part 2.0434230 magnetization Broyden mixing: rms(total) = 0.16292E-02 rms(broyden)= 0.16285E-02 rms(prec ) = 0.20850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9477 6.9702 3.6937 2.5703 2.2652 1.7215 1.0676 1.0676 1.1284 1.1284 0.9653 0.9653 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.67248367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42678716 PAW double counting = 5772.40438815 -5710.96116362 entropy T*S EENTRO = 0.01591116 eigenvalues EBANDS = -564.26087120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39662122 eV energy without entropy = -90.41253238 energy(sigma->0) = -90.40192494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1409964E-03 (-0.6997549E-05) number of electron 49.9999996 magnetization augmentation part 2.0427387 magnetization Broyden mixing: rms(total) = 0.85329E-03 rms(broyden)= 0.85173E-03 rms(prec ) = 0.10715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9129 7.1723 3.8794 2.6225 2.2855 1.7449 1.0611 1.0611 1.0859 1.0859 1.0719 1.0719 0.9728 0.8401 0.8254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.73718492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43141504 PAW double counting = 5775.65208391 -5714.21007970 entropy T*S EENTRO = 0.01591695 eigenvalues EBANDS = -564.19972431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39676222 eV energy without entropy = -90.41267917 energy(sigma->0) = -90.40206787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3617663E-04 (-0.4420072E-06) number of electron 49.9999996 magnetization augmentation part 2.0427347 magnetization Broyden mixing: rms(total) = 0.76652E-03 rms(broyden)= 0.76646E-03 rms(prec ) = 0.93593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9743 7.5470 4.0954 2.6337 2.6337 1.9118 1.6771 1.0850 1.0850 1.1192 1.1192 1.0429 1.0429 0.9556 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.72434018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43083693 PAW double counting = 5775.06640239 -5713.62435947 entropy T*S EENTRO = 0.01592621 eigenvalues EBANDS = -564.21207508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39679840 eV energy without entropy = -90.41272461 energy(sigma->0) = -90.40210713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3606252E-04 (-0.9666518E-06) number of electron 49.9999996 magnetization augmentation part 2.0428106 magnetization Broyden mixing: rms(total) = 0.31902E-03 rms(broyden)= 0.31879E-03 rms(prec ) = 0.40756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9325 7.6217 4.1994 2.8291 2.8291 1.9573 1.6065 1.0776 1.0776 1.0573 1.0573 1.1148 1.1148 0.9407 0.8263 0.8052 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.70694631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43015803 PAW double counting = 5773.60084335 -5712.15866254 entropy T*S EENTRO = 0.01592645 eigenvalues EBANDS = -564.22896424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39683446 eV energy without entropy = -90.41276091 energy(sigma->0) = -90.40214327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4050378E-05 (-0.4589133E-06) number of electron 49.9999996 magnetization augmentation part 2.0428106 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.01565961 -Hartree energ DENC = -2798.70330273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42996363 PAW double counting = 5773.54050179 -5712.09820322 entropy T*S EENTRO = 0.01591577 eigenvalues EBANDS = -564.23252455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39683851 eV energy without entropy = -90.41275428 energy(sigma->0) = -90.40214377 -------------------------------------------------------------------------------------------------------- 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 -79.6747 2 -79.7249 3 -79.6483 4 -79.6748 5 -93.0178 6 -93.1183 7 -93.0019 8 -92.8854 9 -39.5601 10 -39.5233 11 -39.6595 12 -39.6628 13 -39.7166 14 -39.6646 15 -39.8440 16 -39.8345 17 -39.8392 18 -44.0043 E-fermi : -5.7778 XC(G=0): -2.6787 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2567 2.00000 2 -24.0365 2.00000 3 -23.6977 2.00000 4 -23.3463 2.00000 5 -14.1348 2.00000 6 -13.3874 2.00000 7 -12.6144 2.00000 8 -11.6343 2.00000 9 -10.5665 2.00000 10 -9.7165 2.00000 11 -9.4689 2.00000 12 -9.3079 2.00000 13 -9.0173 2.00000 14 -8.6923 2.00000 15 -8.4602 2.00000 16 -8.2201 2.00000 17 -7.9702 2.00000 18 -7.6951 2.00000 19 -7.1876 2.00000 20 -6.8576 2.00000 21 -6.7804 2.00000 22 -6.5535 2.00000 23 -6.3761 2.00020 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--------------------------------------------------- free energy TOTEN = -90.3968385096 eV energy without entropy= -90.4127542770 energy(sigma->0) = -90.40214377 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.986 0.004 4.223 2 1.233 2.977 0.005 4.215 3 1.237 2.975 0.005 4.217 4 1.247 2.942 0.011 4.200 5 0.671 0.966 0.318 1.956 6 0.669 0.961 0.312 1.942 7 0.677 0.963 0.297 1.937 8 0.686 0.977 0.203 1.867 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.76 1.16 26.09 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.412 User time (sec): 157.472 System time (sec): 0.940 Elapsed time (sec): 158.612 Maximum memory used (kb): 887616. Average memory used (kb): N/A Minor page faults: 163361 Major page faults: 0 Voluntary context switches: 4470