vasp.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 05:18:30 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 0.459 0.263 0.493- 6 1.63 5 1.63 2 0.530 0.494 0.372- 6 1.64 8 1.65 3 0.307 0.350 0.700- 7 1.63 5 1.64 4 0.323 0.611 0.622- 18 0.97 7 1.67 5 0.325 0.237 0.582- 9 1.48 10 1.49 1 1.63 3 1.64 6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.261 0.503 0.733- 14 1.48 13 1.49 3 1.63 4 1.67 8 0.560 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.65 9 0.339 0.105 0.649- 5 1.48 10 0.206 0.239 0.492- 5 1.49 11 0.640 0.270 0.319- 6 1.49 12 0.684 0.375 0.539- 6 1.50 13 0.113 0.514 0.730- 7 1.49 14 0.318 0.536 0.865- 7 1.48 15 0.433 0.726 0.326- 8 1.49 16 0.662 0.681 0.257- 8 1.50 17 0.609 0.708 0.494- 8 1.49 18 0.258 0.652 0.563- 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) 0.459360460 0.263038160 0.493420060 0.530113400 0.493622360 0.371741730 0.307053160 0.350193990 0.699830350 0.323306380 0.611357410 0.621600360 0.324641030 0.236655790 0.582161630 0.583157800 0.349904370 0.431485210 0.261076480 0.503459490 0.733156140 0.559588130 0.655879800 0.363247240 0.338903160 0.104894140 0.648603810 0.206051100 0.239493000 0.492230980 0.639847290 0.270339400 0.319159590 0.683575590 0.375427200 0.539338020 0.112676230 0.514495970 0.730377140 0.318045250 0.536312900 0.865352590 0.433287440 0.725924500 0.325512000 0.662015060 0.681460460 0.256690750 0.608901070 0.707868070 0.494381090 0.258487170 0.652191040 0.562769090 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) 0.45936046 0.26303816 0.49342006 0.53011340 0.49362236 0.37174173 0.30705316 0.35019399 0.69983035 0.32330638 0.61135741 0.62160036 0.32464103 0.23665579 0.58216163 0.58315780 0.34990437 0.43148521 0.26107648 0.50345949 0.73315614 0.55958813 0.65587980 0.36324724 0.33890316 0.10489414 0.64860381 0.20605110 0.23949300 0.49223098 0.63984729 0.27033940 0.31915959 0.68357559 0.37542720 0.53933802 0.11267623 0.51449597 0.73037714 0.31804525 0.53631290 0.86535259 0.43328744 0.72592450 0.32551200 0.66201506 0.68146046 0.25669075 0.60890107 0.70786807 0.49438109 0.25848717 0.65219104 0.56276909 position of ions in cartesian coordinates (Angst): 4.59360460 2.63038160 4.93420060 5.30113400 4.93622360 3.71741730 3.07053160 3.50193990 6.99830350 3.23306380 6.11357410 6.21600360 3.24641030 2.36655790 5.82161630 5.83157800 3.49904370 4.31485210 2.61076480 5.03459490 7.33156140 5.59588130 6.55879800 3.63247240 3.38903160 1.04894140 6.48603810 2.06051100 2.39493000 4.92230980 6.39847290 2.70339400 3.19159590 6.83575590 3.75427200 5.39338020 1.12676230 5.14495970 7.30377140 3.18045250 5.36312900 8.65352590 4.33287440 7.25924500 3.25512000 6.62015060 6.81460460 2.56690750 6.08901070 7.07868070 4.94381090 2.58487170 6.52191040 5.62769090 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1344 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 : 632 total energy-change (2. order) : 0.3640756E+03 (-0.1432436E+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 = 873.68241045 -Hartree energ DENC = -2668.27884038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80814996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00018444 eigenvalues EBANDS = -273.86073827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.07561532 eV energy without entropy = 364.07579976 energy(sigma->0) = 364.07567680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3640470E+03 (-0.3540315E+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 = 873.68241045 -Hartree energ DENC = -2668.27884038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80814996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00258547 eigenvalues EBANDS = -637.91052726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.02859623 eV energy without entropy = 0.02601076 energy(sigma->0) = 0.02773441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9610732E+02 (-0.9580017E+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 = 873.68241045 -Hartree energ DENC = -2668.27884038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80814996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02357808 eigenvalues EBANDS = -734.03884211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07872601 eV energy without entropy = -96.10230409 energy(sigma->0) = -96.08658537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4185636E+01 (-0.4173894E+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 = 873.68241045 -Hartree energ DENC = -2668.27884038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80814996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02846061 eigenvalues EBANDS = -738.22936082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26436218 eV energy without entropy = -100.29282279 energy(sigma->0) = -100.27384905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8215119E-01 (-0.8211550E-01) number of electron 50.0000092 magnetization augmentation part 2.6717970 magnetization Broyden mixing: rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01 rms(prec ) = 0.27337E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2668.27884038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80814996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02806239 eigenvalues EBANDS = -738.31111378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34651337 eV energy without entropy = -100.37457576 energy(sigma->0) = -100.35586750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8629083E+01 (-0.3096070E+01) number of electron 50.0000076 magnetization augmentation part 2.1109869 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2771.71713731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56317291 PAW double counting = 3103.04988449 -3041.46188650 entropy T*S EENTRO = 0.03246337 eigenvalues EBANDS = -631.50148855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71742994 eV energy without entropy = -91.74989331 energy(sigma->0) = -91.72825106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8390996E+00 (-0.1836581E+00) number of electron 50.0000075 magnetization augmentation part 2.0236784 magnetization Broyden mixing: rms(total) = 0.48312E+00 rms(broyden)= 0.48305E+00 rms(prec ) = 0.59154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 1.1355 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2798.67510449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67928103 PAW double counting = 4729.40427945 -4667.92787264 entropy T*S EENTRO = 0.03576206 eigenvalues EBANDS = -605.71223739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87833033 eV energy without entropy = -90.91409239 energy(sigma->0) = -90.89025101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3927377E+00 (-0.5503390E-01) number of electron 50.0000076 magnetization augmentation part 2.0441330 magnetization Broyden mixing: rms(total) = 0.17165E+00 rms(broyden)= 0.17163E+00 rms(prec ) = 0.23730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.1520 1.1052 1.1052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2814.29558758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93116151 PAW double counting = 5445.10010467 -5383.62748774 entropy T*S EENTRO = 0.02923221 eigenvalues EBANDS = -590.94057738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48559266 eV energy without entropy = -90.51482487 energy(sigma->0) = -90.49533673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9802881E-01 (-0.1186251E-01) number of electron 50.0000076 magnetization augmentation part 2.0487025 magnetization Broyden mixing: rms(total) = 0.46848E-01 rms(broyden)= 0.46818E-01 rms(prec ) = 0.93770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.3221 1.0849 1.1698 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2829.79766978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91370625 PAW double counting = 5724.97377012 -5663.55017239 entropy T*S EENTRO = 0.02408564 eigenvalues EBANDS = -576.26884534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38756384 eV energy without entropy = -90.41164948 energy(sigma->0) = -90.39559239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7727925E-02 (-0.5266916E-02) number of electron 50.0000076 magnetization augmentation part 2.0407536 magnetization Broyden mixing: rms(total) = 0.37337E-01 rms(broyden)= 0.37320E-01 rms(prec ) = 0.67954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 2.1935 1.4949 0.9587 1.0932 1.0932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2836.53569916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22006642 PAW double counting = 5766.09958406 -5704.69052602 entropy T*S EENTRO = 0.02317620 eigenvalues EBANDS = -569.81399906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37983592 eV energy without entropy = -90.40301212 energy(sigma->0) = -90.38756132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1986636E-02 (-0.1214221E-02) number of electron 50.0000076 magnetization augmentation part 2.0441471 magnetization Broyden mixing: rms(total) = 0.15921E-01 rms(broyden)= 0.15908E-01 rms(prec ) = 0.44630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 2.5171 2.0165 1.0441 1.0441 1.0393 1.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2838.10322363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21461153 PAW double counting = 5733.65566680 -5672.22285200 entropy T*S EENTRO = 0.02446102 eigenvalues EBANDS = -568.26804792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38182256 eV energy without entropy = -90.40628357 energy(sigma->0) = -90.38997623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.2670873E-02 (-0.7248476E-03) number of electron 50.0000076 magnetization augmentation part 2.0427387 magnetization Broyden mixing: rms(total) = 0.14881E-01 rms(broyden)= 0.14877E-01 rms(prec ) = 0.29457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.5943 2.5943 1.1296 1.1296 0.8744 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2842.43737158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35584590 PAW double counting = 5734.53838029 -5673.09785564 entropy T*S EENTRO = 0.02369756 eigenvalues EBANDS = -564.08475161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38449343 eV energy without entropy = -90.40819099 energy(sigma->0) = -90.39239262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3328351E-02 (-0.3677982E-03) number of electron 50.0000076 magnetization augmentation part 2.0422858 magnetization Broyden mixing: rms(total) = 0.83091E-02 rms(broyden)= 0.83030E-02 rms(prec ) = 0.17514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 2.9416 2.5434 1.2543 1.2543 1.1099 0.9161 1.0185 1.0185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2844.05274951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36668243 PAW double counting = 5716.89534161 -5655.44485522 entropy T*S EENTRO = 0.02235542 eigenvalues EBANDS = -562.49215815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38782178 eV energy without entropy = -90.41017720 energy(sigma->0) = -90.39527359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.4266575E-02 (-0.2267780E-03) number of electron 50.0000076 magnetization augmentation part 2.0420829 magnetization Broyden mixing: rms(total) = 0.85041E-02 rms(broyden)= 0.84995E-02 rms(prec ) = 0.13364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 3.4205 2.5080 1.6266 1.1931 1.1931 0.9337 1.0003 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.14886923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38196758 PAW double counting = 5717.65565477 -5656.19946246 entropy T*S EENTRO = 0.02110376 eigenvalues EBANDS = -561.42004442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39208836 eV energy without entropy = -90.41319212 energy(sigma->0) = -90.39912294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1619597E-02 (-0.4726454E-04) number of electron 50.0000076 magnetization augmentation part 2.0417464 magnetization Broyden mixing: rms(total) = 0.43865E-02 rms(broyden)= 0.43851E-02 rms(prec ) = 0.79745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 4.3913 2.6305 2.3395 1.0725 1.0725 0.9144 1.0913 1.0913 1.0456 1.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.66669081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38886234 PAW double counting = 5714.98094397 -5653.52420357 entropy T*S EENTRO = 0.02101750 eigenvalues EBANDS = -560.91119903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39370795 eV energy without entropy = -90.41472545 energy(sigma->0) = -90.40071379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2277011E-02 (-0.6281961E-04) number of electron 50.0000076 magnetization augmentation part 2.0421636 magnetization Broyden mixing: rms(total) = 0.28761E-02 rms(broyden)= 0.28727E-02 rms(prec ) = 0.48228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 5.1840 2.6724 2.3415 1.0924 1.0924 1.1734 1.1734 1.0103 1.0103 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.89668190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38464120 PAW double counting = 5716.00051349 -5654.54220951 entropy T*S EENTRO = 0.02085250 eigenvalues EBANDS = -560.68066239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39598496 eV energy without entropy = -90.41683746 energy(sigma->0) = -90.40293580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.6288479E-03 (-0.7463345E-05) number of electron 50.0000076 magnetization augmentation part 2.0421158 magnetization Broyden mixing: rms(total) = 0.18729E-02 rms(broyden)= 0.18723E-02 rms(prec ) = 0.34511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6927 5.7618 2.7243 2.3616 1.1772 1.1772 1.1534 1.1534 1.0126 1.0126 0.9327 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.97126004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38341456 PAW double counting = 5714.82502066 -5653.36731645 entropy T*S EENTRO = 0.02057708 eigenvalues EBANDS = -560.60461128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39661381 eV energy without entropy = -90.41719090 energy(sigma->0) = -90.40347284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.7060747E-03 (-0.1586968E-04) number of electron 50.0000076 magnetization augmentation part 2.0418787 magnetization Broyden mixing: rms(total) = 0.15192E-02 rms(broyden)= 0.15172E-02 rms(prec ) = 0.26055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8164 6.5059 3.1880 2.4867 2.1023 1.1490 1.1490 0.9935 0.9935 1.1230 1.1230 0.8914 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2846.00178930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38172210 PAW double counting = 5715.42341607 -5653.96634041 entropy T*S EENTRO = 0.02024158 eigenvalues EBANDS = -560.57213158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39731989 eV energy without entropy = -90.41756147 energy(sigma->0) = -90.40406708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.5998040E-03 (-0.1183790E-04) number of electron 50.0000076 magnetization augmentation part 2.0420468 magnetization Broyden mixing: rms(total) = 0.10561E-02 rms(broyden)= 0.10551E-02 rms(prec ) = 0.16025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8513 7.3268 3.6178 2.6390 2.1562 1.1011 1.1011 1.1068 1.1068 0.9456 0.9456 1.0569 1.0569 0.8787 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.96695453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37769701 PAW double counting = 5715.27145919 -5653.81445353 entropy T*S EENTRO = 0.02010229 eigenvalues EBANDS = -560.60333176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39791969 eV energy without entropy = -90.41802198 energy(sigma->0) = -90.40462045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1037840E-03 (-0.1133458E-05) number of electron 50.0000076 magnetization augmentation part 2.0420391 magnetization Broyden mixing: rms(total) = 0.66575E-03 rms(broyden)= 0.66529E-03 rms(prec ) = 0.11322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8877 7.7073 4.1265 2.6528 2.0557 1.0604 1.0604 1.2715 1.2715 1.2950 1.0001 1.0001 1.0713 0.8646 0.9391 0.9391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.96943764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37797904 PAW double counting = 5715.60532484 -5654.14847618 entropy T*S EENTRO = 0.01992907 eigenvalues EBANDS = -560.60090426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39802347 eV energy without entropy = -90.41795255 energy(sigma->0) = -90.40466650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.7701179E-04 (-0.5889512E-05) number of electron 50.0000076 magnetization augmentation part 2.0419256 magnetization Broyden mixing: rms(total) = 0.97395E-03 rms(broyden)= 0.97275E-03 rms(prec ) = 0.13552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8353 7.8034 4.2576 2.6467 2.2136 1.3002 1.3002 0.9781 0.9781 1.0176 1.0176 1.0203 1.0203 1.0715 1.0715 0.8341 0.8341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.95930979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37805986 PAW double counting = 5715.76750197 -5654.31066832 entropy T*S EENTRO = 0.01972381 eigenvalues EBANDS = -560.61096966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39810049 eV energy without entropy = -90.41782429 energy(sigma->0) = -90.40467509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2098054E-04 (-0.1046091E-05) number of electron 50.0000076 magnetization augmentation part 2.0420029 magnetization Broyden mixing: rms(total) = 0.45584E-03 rms(broyden)= 0.45575E-03 rms(prec ) = 0.71149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8418 7.9815 4.4924 2.6174 2.2681 1.5764 0.9627 0.9627 1.2570 1.2570 1.1809 1.1809 1.0295 1.0295 0.9872 0.8952 0.8161 0.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.93991930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37691989 PAW double counting = 5715.23001729 -5653.77289048 entropy T*S EENTRO = 0.01974972 eigenvalues EBANDS = -560.62956025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39812147 eV energy without entropy = -90.41787119 energy(sigma->0) = -90.40470471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2276742E-04 (-0.2670147E-05) number of electron 50.0000076 magnetization augmentation part 2.0421257 magnetization Broyden mixing: rms(total) = 0.88479E-03 rms(broyden)= 0.88412E-03 rms(prec ) = 0.11620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 8.2854 5.0465 2.7194 2.6068 1.9970 1.0231 1.0231 1.1973 1.1973 1.0090 1.0090 1.0273 1.0273 0.9484 0.9484 0.8504 0.8038 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.93064433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37646933 PAW double counting = 5715.11132129 -5653.65398744 entropy T*S EENTRO = 0.01972380 eigenvalues EBANDS = -560.63858854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39814423 eV energy without entropy = -90.41786803 energy(sigma->0) = -90.40471883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5812168E-05 (-0.1366807E-06) number of electron 50.0000076 magnetization augmentation part 2.0421257 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.68241045 -Hartree energ DENC = -2845.93410158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37680724 PAW double counting = 5715.15897405 -5653.70174197 entropy T*S EENTRO = 0.01964537 eigenvalues EBANDS = -560.63529481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39815005 eV energy without entropy = -90.41779542 energy(sigma->0) = -90.40469850 -------------------------------------------------------------------------------------------------------- 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 -79.6951 2 -79.5623 3 -79.6365 4 -79.6160 5 -93.0859 6 -93.0793 7 -92.9702 8 -92.6576 9 -39.6215 10 -39.6191 11 -39.5941 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------------------------------------------------------------------------------------- Total -2.8537650 -3.0130432 -3.2232851 -0.2005557 0.2525578 0.1215663 in kB -4.5722376 -4.8274295 -5.1642744 -0.3213257 0.4046423 0.1947707 external PRESSURE = -4.8546472 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.626E-04 -.118E-03 -.240E+02 -.282E+02 -.239E+02 0.250E+02 0.292E+02 0.266E+02 -.984E+00 -.108E+01 -.274E+01 -.239E-03 -.104E-03 0.301E-03 0.688E+02 -.568E+02 0.562E+02 -.744E+02 0.606E+02 -.616E+02 0.548E+01 -.371E+01 0.523E+01 0.854E-03 -.635E-03 0.131E-02 ----------------------------------------------------------------------------------------------- 0.248E+02 -.157E+02 0.366E+01 -.995E-13 -.924E-13 -.497E-13 -.248E+02 0.156E+02 -.369E+01 -.335E-02 0.133E-01 0.206E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59360 2.63038 4.93420 -0.000873 -0.013061 -0.050461 5.30113 4.93622 3.71742 0.059025 -0.146584 0.027611 3.07053 3.50194 6.99830 0.076053 -0.240160 -0.107480 3.23306 6.11357 6.21600 0.006229 -0.272482 0.352522 3.24641 2.36656 5.82162 -0.039313 0.038612 0.084116 5.83158 3.49904 4.31485 0.014395 0.138776 -0.064339 2.61076 5.03459 7.33156 0.051148 0.414261 -0.192353 5.59588 6.55880 3.63247 0.039803 0.040911 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.970 0.005 4.210 3 1.237 2.976 0.005 4.218 4 1.246 2.941 0.011 4.197 5 0.670 0.959 0.310 1.939 6 0.669 0.955 0.309 1.934 7 0.675 0.964 0.298 1.938 8 0.686 0.973 0.201 1.861 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 164.368 User time (sec): 162.997 System time (sec): 1.371 Elapsed time (sec): 164.660 Maximum memory used (kb): 891592. Average memory used (kb): N/A Minor page faults: 177469 Major page faults: 0 Voluntary context switches: 4269