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 07:50:44 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 0.471 0.257 0.491- 5 1.63 6 1.65 2 0.579 0.504 0.515- 8 1.66 6 1.66 3 0.266 0.364 0.626- 5 1.62 7 1.66 4 0.169 0.604 0.528- 18 0.98 7 1.67 5 0.326 0.229 0.559- 10 1.49 9 1.49 3 1.62 1 1.63 6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.65 2 1.66 7 0.235 0.524 0.659- 13 1.49 14 1.50 3 1.66 4 1.67 8 0.574 0.658 0.454- 15 1.49 16 1.51 17 1.52 2 1.66 9 0.339 0.125 0.666- 5 1.49 10 0.234 0.182 0.451- 5 1.49 11 0.648 0.339 0.327- 6 1.50 12 0.714 0.290 0.559- 6 1.49 13 0.137 0.530 0.770- 7 1.49 14 0.365 0.592 0.693- 7 1.50 15 0.511 0.748 0.554- 8 1.49 16 0.487 0.652 0.330- 8 1.51 17 0.713 0.708 0.421- 8 1.52 18 0.234 0.620 0.457- 4 0.98 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) 0.471308150 0.256981250 0.491466180 0.579323190 0.504037390 0.514968740 0.266213500 0.364414970 0.626253140 0.168892280 0.603936980 0.528404030 0.325746410 0.228931240 0.559321410 0.608160550 0.346153000 0.471008660 0.235450380 0.524319960 0.658718380 0.573566530 0.657684520 0.453546420 0.338540340 0.124871770 0.665854530 0.234157120 0.182188610 0.450910070 0.648062320 0.338869500 0.326819330 0.714399600 0.290165070 0.558977350 0.136753090 0.530083790 0.770174630 0.364980250 0.591747260 0.692901660 0.510737900 0.747999740 0.553570870 0.487060090 0.651917770 0.329580390 0.712807550 0.708314850 0.421091300 0.233926780 0.619900410 0.457491100 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) 0.47130815 0.25698125 0.49146618 0.57932319 0.50403739 0.51496874 0.26621350 0.36441497 0.62625314 0.16889228 0.60393698 0.52840403 0.32574641 0.22893124 0.55932141 0.60816055 0.34615300 0.47100866 0.23545038 0.52431996 0.65871838 0.57356653 0.65768452 0.45354642 0.33854034 0.12487177 0.66585453 0.23415712 0.18218861 0.45091007 0.64806232 0.33886950 0.32681933 0.71439960 0.29016507 0.55897735 0.13675309 0.53008379 0.77017463 0.36498025 0.59174726 0.69290166 0.51073790 0.74799974 0.55357087 0.48706009 0.65191777 0.32958039 0.71280755 0.70831485 0.42109130 0.23392678 0.61990041 0.45749110 position of ions in cartesian coordinates (Angst): 4.71308150 2.56981250 4.91466180 5.79323190 5.04037390 5.14968740 2.66213500 3.64414970 6.26253140 1.68892280 6.03936980 5.28404030 3.25746410 2.28931240 5.59321410 6.08160550 3.46153000 4.71008660 2.35450380 5.24319960 6.58718380 5.73566530 6.57684520 4.53546420 3.38540340 1.24871770 6.65854530 2.34157120 1.82188610 4.50910070 6.48062320 3.38869500 3.26819330 7.14399600 2.90165070 5.58977350 1.36753090 5.30083790 7.70174630 3.64980250 5.91747260 6.92901660 5.10737900 7.47999740 5.53570870 4.87060090 6.51917770 3.29580390 7.12807550 7.08314850 4.21091300 2.33926780 6.19900410 4.57491100 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4061 (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) : 0.3663417E+03 (-0.1429021E+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 = 897.62705391 -Hartree energ DENC = -2694.89358143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75911424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00577504 eigenvalues EBANDS = -268.88145219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.34172755 eV energy without entropy = 366.33595251 energy(sigma->0) = 366.33980254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3624086E+03 (-0.3478343E+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 = 897.62705391 -Hartree energ DENC = -2694.89358143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75911424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00329598 eigenvalues EBANDS = -631.28755895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.93314173 eV energy without entropy = 3.92984575 energy(sigma->0) = 3.93204307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9928339E+02 (-0.9893397E+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 = 897.62705391 -Hartree energ DENC = -2694.89358143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75911424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01652000 eigenvalues EBANDS = -730.58417662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.35025192 eV energy without entropy = -95.36677192 energy(sigma->0) = -95.35575859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4648418E+01 (-0.4635765E+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 = 897.62705391 -Hartree energ DENC = -2694.89358143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75911424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02160511 eigenvalues EBANDS = -735.23768018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99867036 eV energy without entropy = -100.02027548 energy(sigma->0) = -100.00587207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9092303E-01 (-0.9087330E-01) number of electron 49.9999957 magnetization augmentation part 2.6678460 magnetization Broyden mixing: rms(total) = 0.22007E+01 rms(broyden)= 0.21996E+01 rms(prec ) = 0.27112E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2694.89358143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75911424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02123349 eigenvalues EBANDS = -735.32823158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08959339 eV energy without entropy = -100.11082688 energy(sigma->0) = -100.09667122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8536607E+01 (-0.3114181E+01) number of electron 49.9999964 magnetization augmentation part 2.1001984 magnetization Broyden mixing: rms(total) = 0.11562E+01 rms(broyden)= 0.11558E+01 rms(prec ) = 0.12890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2797.10212738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47829668 PAW double counting = 3076.11914945 -3014.50681287 entropy T*S EENTRO = 0.02726170 eigenvalues EBANDS = -629.83095952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55298684 eV energy without entropy = -91.58024854 energy(sigma->0) = -91.56207408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7903666E+00 (-0.1765680E+00) number of electron 49.9999965 magnetization augmentation part 2.0170786 magnetization Broyden mixing: rms(total) = 0.48092E+00 rms(broyden)= 0.48086E+00 rms(prec ) = 0.58662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 1.1386 1.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2822.29054030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.49779232 PAW double counting = 4638.26716633 -4576.73888772 entropy T*S EENTRO = 0.02256802 eigenvalues EBANDS = -605.78292395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76262021 eV energy without entropy = -90.78518823 energy(sigma->0) = -90.77014288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3723988E+00 (-0.5392332E-01) number of electron 49.9999964 magnetization augmentation part 2.0397622 magnetization Broyden mixing: rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00 rms(prec ) = 0.22852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.1987 1.0973 1.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2837.18539472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72052875 PAW double counting = 5332.95699241 -5271.43124424 entropy T*S EENTRO = 0.01829530 eigenvalues EBANDS = -591.73160405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39022145 eV energy without entropy = -90.40851674 energy(sigma->0) = -90.39631988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8652903E-01 (-0.1300884E-01) number of electron 49.9999963 magnetization augmentation part 2.0421972 magnetization Broyden mixing: rms(total) = 0.42883E-01 rms(broyden)= 0.42860E-01 rms(prec ) = 0.85591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 2.3892 1.1000 1.1000 1.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2853.10985623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74176668 PAW double counting = 5632.67791700 -5571.21099897 entropy T*S EENTRO = 0.01771128 eigenvalues EBANDS = -576.68243729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30369242 eV energy without entropy = -90.32140370 energy(sigma->0) = -90.30959618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6688498E-02 (-0.4381829E-02) number of electron 49.9999964 magnetization augmentation part 2.0320282 magnetization Broyden mixing: rms(total) = 0.31463E-01 rms(broyden)= 0.31447E-01 rms(prec ) = 0.55176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 2.2776 2.2776 0.9563 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2861.58974460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09915520 PAW double counting = 5666.03966851 -5604.58676508 entropy T*S EENTRO = 0.01822917 eigenvalues EBANDS = -568.53975223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29700392 eV energy without entropy = -90.31523309 energy(sigma->0) = -90.30308031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3920561E-02 (-0.8483511E-03) number of electron 49.9999964 magnetization augmentation part 2.0364194 magnetization Broyden mixing: rms(total) = 0.11681E-01 rms(broyden)= 0.11676E-01 rms(prec ) = 0.32141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 2.6360 2.0574 0.9927 1.2595 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2862.47280696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02693012 PAW double counting = 5604.64126254 -5543.15023520 entropy T*S EENTRO = 0.01911830 eigenvalues EBANDS = -567.62739839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30092448 eV energy without entropy = -90.32004278 energy(sigma->0) = -90.30729725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2189013E-02 (-0.5847623E-03) number of electron 49.9999964 magnetization augmentation part 2.0386474 magnetization Broyden mixing: rms(total) = 0.13369E-01 rms(broyden)= 0.13362E-01 rms(prec ) = 0.24865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 2.6081 2.6081 0.9503 1.1237 1.1237 1.0662 1.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2865.31316538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12215071 PAW double counting = 5612.55157703 -5551.05406321 entropy T*S EENTRO = 0.02028048 eigenvalues EBANDS = -564.89209822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30311350 eV energy without entropy = -90.32339397 energy(sigma->0) = -90.30987365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.2587275E-02 (-0.2400841E-03) number of electron 49.9999964 magnetization augmentation part 2.0359854 magnetization Broyden mixing: rms(total) = 0.88115E-02 rms(broyden)= 0.88027E-02 rms(prec ) = 0.17366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 3.0324 2.4982 2.1232 0.9665 1.0873 1.0873 1.0635 1.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2866.55937250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12908602 PAW double counting = 5600.98871422 -5539.49044031 entropy T*S EENTRO = 0.02207233 eigenvalues EBANDS = -563.65796563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30570077 eV energy without entropy = -90.32777310 energy(sigma->0) = -90.31305821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2987842E-02 (-0.1295173E-03) number of electron 49.9999964 magnetization augmentation part 2.0351148 magnetization Broyden mixing: rms(total) = 0.94546E-02 rms(broyden)= 0.94369E-02 rms(prec ) = 0.16619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 3.0294 2.4669 2.2062 0.9710 1.0938 1.0938 1.0436 1.0436 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2867.94240585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16015357 PAW double counting = 5609.94640833 -5548.44730965 entropy T*S EENTRO = 0.02504264 eigenvalues EBANDS = -562.31278275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30868861 eV energy without entropy = -90.33373126 energy(sigma->0) = -90.31703616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5956179E-05 (-0.2730607E-04) number of electron 49.9999964 magnetization augmentation part 2.0349354 magnetization Broyden mixing: rms(total) = 0.92058E-02 rms(broyden)= 0.92050E-02 rms(prec ) = 0.16205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 3.0522 2.4874 2.1443 0.9853 1.0927 1.0927 1.0207 1.0207 0.3588 0.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2867.94059226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16018257 PAW double counting = 5609.95733228 -5548.45822945 entropy T*S EENTRO = 0.02501657 eigenvalues EBANDS = -562.31460938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30869457 eV energy without entropy = -90.33371114 energy(sigma->0) = -90.31703342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1149407E-03 (-0.6744724E-06) number of electron 49.9999964 magnetization augmentation part 2.0349290 magnetization Broyden mixing: rms(total) = 0.90819E-02 rms(broyden)= 0.90818E-02 rms(prec ) = 0.16186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 3.1374 2.4791 2.1813 1.0043 1.0043 1.0983 1.0983 0.9962 0.7169 0.6953 0.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2867.94608947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15957791 PAW double counting = 5609.42657166 -5547.92756396 entropy T*S EENTRO = 0.02514924 eigenvalues EBANDS = -562.30865999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30880951 eV energy without entropy = -90.33395875 energy(sigma->0) = -90.31719259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.6838544E-03 (-0.5164104E-04) number of electron 49.9999964 magnetization augmentation part 2.0360989 magnetization Broyden mixing: rms(total) = 0.11111E-01 rms(broyden)= 0.11108E-01 rms(prec ) = 0.17715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 2.3337 2.3337 3.1425 2.4078 2.1824 1.0993 1.0993 1.0990 1.0990 0.9095 0.9532 0.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2867.82690150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14611787 PAW double counting = 5603.81035619 -5542.30914283 entropy T*S EENTRO = 0.02622048 eigenvalues EBANDS = -562.41834867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30949336 eV energy without entropy = -90.33571385 energy(sigma->0) = -90.31823352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8491283E-03 (-0.9490434E-04) number of electron 49.9999964 magnetization augmentation part 2.0368281 magnetization Broyden mixing: rms(total) = 0.25106E-01 rms(broyden)= 0.25105E-01 rms(prec ) = 0.27556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6565 4.1871 2.5749 2.5749 2.3854 2.3854 1.0781 1.0781 1.1858 1.1858 0.9924 0.9215 0.9215 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2867.87623108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13951155 PAW double counting = 5604.78005649 -5543.27688042 entropy T*S EENTRO = 0.02628298 eigenvalues EBANDS = -562.36528710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31034249 eV energy without entropy = -90.33662547 energy(sigma->0) = -90.31910348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1248527E-02 (-0.9611332E-04) number of electron 49.9999964 magnetization augmentation part 2.0369783 magnetization Broyden mixing: rms(total) = 0.26732E-01 rms(broyden)= 0.26730E-01 rms(prec ) = 0.29141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 4.4496 2.2106 2.2106 2.5637 2.2900 1.0958 1.0958 1.1844 1.1844 1.0702 0.9610 0.9610 0.5199 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.30385989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14379834 PAW double counting = 5600.38166168 -5538.87937595 entropy T*S EENTRO = 0.02571044 eigenvalues EBANDS = -561.94173073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31159102 eV energy without entropy = -90.33730146 energy(sigma->0) = -90.32016117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2907870E-03 (-0.9838365E-04) number of electron 49.9999964 magnetization augmentation part 2.0370012 magnetization Broyden mixing: rms(total) = 0.15736E-01 rms(broyden)= 0.15731E-01 rms(prec ) = 0.19335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 3.7391 2.7607 2.7607 2.6837 2.2857 1.1707 1.1707 1.1510 1.1510 0.9396 0.9468 0.9468 0.7676 0.7676 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.35751911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14741318 PAW double counting = 5599.98972173 -5538.48769094 entropy T*S EENTRO = 0.02646492 eigenvalues EBANDS = -561.89189512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31130023 eV energy without entropy = -90.33776516 energy(sigma->0) = -90.32012187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.7422915E-03 (-0.3505810E-04) number of electron 49.9999964 magnetization augmentation part 2.0371398 magnetization Broyden mixing: rms(total) = 0.24624E-01 rms(broyden)= 0.24623E-01 rms(prec ) = 0.26310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6593 6.0901 2.8910 2.2455 2.2455 2.2994 1.8331 1.1758 1.1758 0.9776 0.9776 0.9179 0.9835 0.9835 0.8442 0.8442 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.30187748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13909364 PAW double counting = 5600.56273605 -5539.05937439 entropy T*S EENTRO = 0.02594583 eigenvalues EBANDS = -561.94077128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31204252 eV energy without entropy = -90.33798835 energy(sigma->0) = -90.32069113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2441479E-03 (-0.3311158E-04) number of electron 49.9999964 magnetization augmentation part 2.0368612 magnetization Broyden mixing: rms(total) = 0.20308E-01 rms(broyden)= 0.20307E-01 rms(prec ) = 0.22172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6574 6.6627 3.1321 2.2228 2.2228 2.4724 1.9130 1.2775 1.0428 1.0428 1.1057 1.1057 0.7453 0.7453 0.9172 0.8469 0.6574 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.41635973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14410985 PAW double counting = 5602.93167241 -5541.42937421 entropy T*S EENTRO = 0.02639723 eigenvalues EBANDS = -561.83093732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31228667 eV energy without entropy = -90.33868390 energy(sigma->0) = -90.32108575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1866616E-03 (-0.9567037E-05) number of electron 49.9999964 magnetization augmentation part 2.0365832 magnetization Broyden mixing: rms(total) = 0.21087E-01 rms(broyden)= 0.21086E-01 rms(prec ) = 0.23302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 6.7894 3.3446 2.0074 2.0074 2.4722 2.1327 1.5948 1.0692 1.0692 0.8077 0.8077 1.0813 1.0813 0.9347 0.9347 0.9258 0.6562 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.45449495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14551654 PAW double counting = 5602.86263296 -5541.36062344 entropy T*S EENTRO = 0.02643156 eigenvalues EBANDS = -561.79414110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31247333 eV energy without entropy = -90.33890489 energy(sigma->0) = -90.32128385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2363762E-03 (-0.2350920E-04) number of electron 49.9999964 magnetization augmentation part 2.0367920 magnetization Broyden mixing: rms(total) = 0.25122E-01 rms(broyden)= 0.25122E-01 rms(prec ) = 0.27653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6077 6.6534 3.3120 2.5589 1.9420 1.9420 1.9355 1.9355 1.1010 1.1010 1.1363 1.1363 0.9667 0.9433 0.9433 0.8039 0.8039 0.6339 0.6339 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.40260251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14242593 PAW double counting = 5602.02539343 -5540.52270097 entropy T*S EENTRO = 0.02632842 eigenvalues EBANDS = -561.84375910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31270971 eV energy without entropy = -90.33903813 energy(sigma->0) = -90.32148585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1015869E-03 (-0.4050986E-05) number of electron 49.9999964 magnetization augmentation part 2.0368192 magnetization Broyden mixing: rms(total) = 0.26172E-01 rms(broyden)= 0.26171E-01 rms(prec ) = 0.28858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5647 6.6697 3.4025 2.6206 1.8799 1.8799 1.9757 1.9757 1.0965 1.0965 1.1440 1.1440 0.8306 0.8306 0.9414 0.8951 0.8951 0.6720 0.6720 0.6089 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.40230200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14273712 PAW double counting = 5602.20400426 -5540.70143841 entropy T*S EENTRO = 0.02636433 eigenvalues EBANDS = -561.84438171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31281130 eV energy without entropy = -90.33917563 energy(sigma->0) = -90.32159941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4493068E-04 (-0.3011315E-05) number of electron 49.9999964 magnetization augmentation part 2.0367582 magnetization Broyden mixing: rms(total) = 0.27799E-01 rms(broyden)= 0.27799E-01 rms(prec ) = 0.30461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6350 6.6819 3.2709 1.9934 1.9934 2.6260 2.1490 2.1490 1.7883 1.7883 0.8114 0.8114 1.0790 1.0790 1.0093 1.0093 0.9056 0.9056 0.8905 0.6649 0.6649 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.39854951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14252045 PAW double counting = 5601.96486007 -5540.46237394 entropy T*S EENTRO = 0.02634046 eigenvalues EBANDS = -561.84785886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31285623 eV energy without entropy = -90.33919669 energy(sigma->0) = -90.32163638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1614125E-03 (-0.5127197E-05) number of electron 49.9999964 magnetization augmentation part 2.0369410 magnetization Broyden mixing: rms(total) = 0.32630E-01 rms(broyden)= 0.32630E-01 rms(prec ) = 0.35400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 6.4614 2.1557 2.1557 2.7370 2.7370 2.5569 2.5569 1.9378 1.9378 0.8104 0.8104 1.0469 1.0469 1.0477 1.0477 0.9063 0.8947 0.8947 0.6512 0.6512 0.5149 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.36778262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14053512 PAW double counting = 5599.86517754 -5538.36242948 entropy T*S EENTRO = 0.02631528 eigenvalues EBANDS = -561.87703858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31301764 eV energy without entropy = -90.33933292 energy(sigma->0) = -90.32178940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1250467E-03 (-0.2421289E-05) number of electron 49.9999964 magnetization augmentation part 2.0371162 magnetization Broyden mixing: rms(total) = 0.34908E-01 rms(broyden)= 0.34908E-01 rms(prec ) = 0.37938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6277 6.4303 3.1143 3.1143 2.3283 2.3283 2.4675 2.0255 2.0255 2.0478 0.8338 0.8338 1.0292 1.0292 1.0835 1.0835 0.9018 0.9018 0.8907 0.7933 0.7933 0.6589 0.6589 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.33954336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13894662 PAW double counting = 5598.80710990 -5537.30402007 entropy T*S EENTRO = 0.02633424 eigenvalues EBANDS = -561.90417512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31314269 eV energy without entropy = -90.33947693 energy(sigma->0) = -90.32192077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.6385978E-04 (-0.2208337E-05) number of electron 49.9999964 magnetization augmentation part 2.0371971 magnetization Broyden mixing: rms(total) = 0.36497E-01 rms(broyden)= 0.36497E-01 rms(prec ) = 0.39684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 6.2544 3.0865 3.0865 2.3938 2.3938 2.5635 2.5635 2.3502 2.0655 0.8609 0.8609 1.0636 1.0636 1.0919 1.0919 0.8884 0.8973 0.8973 0.8451 0.8451 0.6571 0.6571 0.0636 0.3533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.32852636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13830401 PAW double counting = 5598.59611980 -5537.09291207 entropy T*S EENTRO = 0.02633743 eigenvalues EBANDS = -561.91473446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31320655 eV energy without entropy = -90.33954398 energy(sigma->0) = -90.32198569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1324374E-03 (-0.3140183E-05) number of electron 49.9999964 magnetization augmentation part 2.0373439 magnetization Broyden mixing: rms(total) = 0.39391E-01 rms(broyden)= 0.39391E-01 rms(prec ) = 0.42860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5946 6.5832 3.3537 3.3537 2.1964 2.1964 1.7003 1.9766 1.9766 2.2151 2.2151 0.8424 0.8424 1.0586 1.0586 1.0820 1.0820 0.8298 0.8298 0.8958 0.8958 0.8539 0.6661 0.6661 0.0636 0.4315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.30570289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13710882 PAW double counting = 5598.15885491 -5536.65535639 entropy T*S EENTRO = 0.02636004 eigenvalues EBANDS = -561.93680856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31333898 eV energy without entropy = -90.33969902 energy(sigma->0) = -90.32212566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) : 0.6089957E-04 (-0.4638054E-06) number of electron 49.9999964 magnetization augmentation part 2.0373284 magnetization Broyden mixing: rms(total) = 0.38309E-01 rms(broyden)= 0.38309E-01 rms(prec ) = 0.41721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 7.1618 4.1840 2.5065 2.5065 2.8251 1.7724 1.7724 2.2289 2.2289 1.8026 1.8026 0.8357 0.8357 0.8535 0.8535 1.0673 1.0673 1.0326 1.0326 0.8953 0.8953 0.6892 0.6892 0.6994 0.6295 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.31314146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13754969 PAW double counting = 5598.46338467 -5536.95995563 entropy T*S EENTRO = 0.02634879 eigenvalues EBANDS = -561.92966925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31327808 eV energy without entropy = -90.33962687 energy(sigma->0) = -90.32206101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1417773E-03 (-0.9144658E-06) number of electron 49.9999964 magnetization augmentation part 2.0374337 magnetization Broyden mixing: rms(total) = 0.39741E-01 rms(broyden)= 0.39740E-01 rms(prec ) = 0.43395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 7.1383 4.0982 2.6908 2.6908 2.8148 1.8892 1.8892 2.2221 2.2221 1.7859 1.7859 0.8393 0.8393 1.0667 1.0667 1.0362 1.0362 0.8539 0.8539 0.8929 0.8929 0.7342 0.6846 0.6846 0.6019 0.0636 0.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.29407809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13648809 PAW double counting = 5597.65325580 -5536.14966677 entropy T*S EENTRO = 0.02637571 eigenvalues EBANDS = -561.94799970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31341986 eV energy without entropy = -90.33979557 energy(sigma->0) = -90.32221177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.7477001E-04 (-0.3719813E-06) number of electron 49.9999964 magnetization augmentation part 2.0374323 magnetization Broyden mixing: rms(total) = 0.39095E-01 rms(broyden)= 0.39095E-01 rms(prec ) = 0.42663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 6.9660 4.8098 2.8985 2.8985 2.1224 2.1224 2.5282 2.5282 2.3942 2.3942 2.0261 1.0993 1.0993 0.8476 0.8476 1.0827 1.0827 0.9421 0.9421 0.9162 0.9162 0.7291 0.7291 0.6764 0.6764 0.6345 0.6345 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.30125228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13681572 PAW double counting = 5597.91736250 -5536.41384400 entropy T*S EENTRO = 0.02635304 eigenvalues EBANDS = -561.94098517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31334509 eV energy without entropy = -90.33969813 energy(sigma->0) = -90.32212944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.2730761E-05 (-0.6399003E-07) number of electron 49.9999964 magnetization augmentation part 2.0374323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 897.62705391 -Hartree energ DENC = -2868.30086122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13679580 PAW double counting = 5597.90597992 -5536.40245736 entropy T*S EENTRO = 0.02635341 eigenvalues EBANDS = -561.94136348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31334782 eV energy without entropy = -90.33970124 energy(sigma->0) = -90.32213229 -------------------------------------------------------------------------------------------------------- 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 -79.7452 2 -79.7315 3 -79.5952 4 -79.5359 5 -93.0910 6 -93.2992 7 -92.9037 8 -92.9212 9 -39.6705 10 -39.6361 11 -39.8170 12 -39.8095 13 -39.5012 14 -39.2452 15 -39.8818 16 -39.8110 17 -39.7419 18 -43.7827 E-fermi : -5.7954 XC(G=0): -2.6487 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1777 2.00000 2 -23.9492 2.00000 3 -23.6242 2.00000 4 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2.00000 10 -9.6759 2.00000 11 -9.5837 2.00000 12 -9.2599 2.00000 13 -8.9057 2.00000 14 -8.7427 2.00000 15 -8.4103 2.00000 16 -8.0888 2.00000 17 -7.8117 2.00000 18 -7.7534 2.00000 19 -7.2660 2.00000 20 -6.8836 2.00000 21 -6.7316 2.00000 22 -6.5282 2.00000 23 -6.3029 2.00196 24 -6.0205 2.06743 25 -5.9381 1.92877 26 -0.0130 0.00000 27 0.2317 0.00000 28 0.4460 0.00000 29 0.6286 0.00000 30 0.7344 0.00000 31 1.0002 0.00000 32 1.2372 0.00000 33 1.2795 0.00000 34 1.3960 0.00000 35 1.4983 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1780 2.00000 2 -23.9498 2.00000 3 -23.6246 2.00000 4 -23.3009 2.00000 5 -14.1138 2.00000 6 -13.3631 2.00000 7 -12.4613 2.00000 8 -11.5303 2.00000 9 -10.5455 2.00000 10 -9.6771 2.00000 11 -9.5852 2.00000 12 -9.2606 2.00000 13 -8.9018 2.00000 14 -8.7421 2.00000 15 -8.4115 2.00000 16 -8.0828 2.00000 17 -7.8153 2.00000 18 -7.7579 2.00000 19 -7.2645 2.00000 20 -6.8813 2.00000 21 -6.7318 2.00000 22 -6.5276 2.00000 23 -6.3027 2.00197 24 -6.0212 2.06768 25 -5.9369 1.92477 26 -0.1122 0.00000 27 0.1179 0.00000 28 0.5340 0.00000 29 0.7293 0.00000 30 0.8025 0.00000 31 0.9800 0.00000 32 1.1002 0.00000 33 1.3521 0.00000 34 1.4156 0.00000 35 1.6010 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1780 2.00000 2 -23.9499 2.00000 3 -23.6246 2.00000 4 -23.3008 2.00000 5 -14.1142 2.00000 6 -13.3629 2.00000 7 -12.4605 2.00000 8 -11.5300 2.00000 9 -10.5505 2.00000 10 -9.6674 2.00000 11 -9.5864 2.00000 12 -9.2610 2.00000 13 -8.9087 2.00000 14 -8.7419 2.00000 15 -8.4074 2.00000 16 -8.0841 2.00000 17 -7.8104 2.00000 18 -7.7580 2.00000 19 -7.2657 2.00000 20 -6.8886 2.00000 21 -6.7286 2.00000 22 -6.5289 2.00000 23 -6.3012 2.00203 24 -6.0227 2.06822 25 -5.9403 1.93600 26 -0.0532 0.00000 27 0.1796 0.00000 28 0.4501 0.00000 29 0.5933 0.00000 30 0.9175 0.00000 31 1.0172 0.00000 32 1.0869 0.00000 33 1.3040 0.00000 34 1.4875 0.00000 35 1.6291 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1776 2.00000 2 -23.9493 2.00000 3 -23.6244 2.00000 4 -23.3004 2.00000 5 -14.1137 2.00000 6 -13.3630 2.00000 7 -12.4612 2.00000 8 -11.5291 2.00000 9 -10.5459 2.00000 10 -9.6755 2.00000 11 -9.5834 2.00000 12 -9.2596 2.00000 13 -8.9054 2.00000 14 -8.7422 2.00000 15 -8.4102 2.00000 16 -8.0884 2.00000 17 -7.8111 2.00000 18 -7.7529 2.00000 19 -7.2654 2.00000 20 -6.8833 2.00000 21 -6.7307 2.00000 22 -6.5276 2.00000 23 -6.3024 2.00198 24 -6.0199 2.06721 25 -5.9374 1.92649 26 -0.0090 0.00000 27 0.1868 0.00000 28 0.4870 0.00000 29 0.7710 0.00000 30 0.9016 0.00000 31 1.0685 0.00000 32 1.1461 0.00000 33 1.2180 0.00000 34 1.2415 0.00000 35 1.4827 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.691 -16.776 -0.028 -0.024 0.006 0.036 0.030 -0.007 -16.776 20.586 0.036 0.030 -0.007 -0.045 -0.038 0.009 -0.028 0.036 -10.261 0.012 -0.055 12.676 -0.017 0.074 -0.024 0.030 0.012 -10.246 0.044 -0.017 12.656 -0.059 0.006 -0.007 -0.055 0.044 -10.365 0.074 -0.059 12.815 0.036 -0.045 12.676 -0.017 0.074 -15.579 0.022 -0.099 0.030 -0.038 -0.017 12.656 -0.059 0.022 -15.552 0.079 -0.007 0.009 0.074 -0.059 12.815 -0.099 0.079 -15.766 total augmentation occupancy for first ion, spin component: 1 3.033 0.586 0.099 0.083 -0.026 0.040 0.033 -0.010 0.586 0.142 0.092 0.075 -0.017 0.018 0.015 -0.004 0.099 0.092 2.279 -0.024 0.109 0.288 -0.017 0.076 0.083 0.075 -0.024 2.257 -0.092 -0.017 0.268 -0.061 -0.026 -0.017 0.109 -0.092 2.501 0.076 -0.061 0.432 0.040 0.018 0.288 -0.017 0.076 0.041 -0.005 0.022 0.033 0.015 -0.017 0.268 -0.061 -0.005 0.037 -0.017 -0.010 -0.004 0.076 -0.061 0.432 0.022 -0.017 0.083 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 676.87770 953.52330 -732.77595 -64.81170 -56.29143 -378.90352 Hartree 1341.12385 1400.88030 127.10122 -43.26675 -31.52374 -249.38039 E(xc) -203.79472 -203.23691 -204.06129 -0.03862 -0.06467 -0.36836 Local -2597.49264 -2915.01915 20.65042 106.65842 83.22488 609.83845 n-local 16.05671 15.66066 16.76148 0.28089 -0.54215 -0.46123 augment 7.39277 6.99404 7.41747 0.00100 0.32293 0.98344 Kinetic 748.90420 728.52592 753.88668 0.98303 4.51296 17.99136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3990821 -5.1387896 -3.4869225 -0.1937440 -0.3612186 -0.3002526 in kB -5.4459323 -8.2332522 -5.5866682 -0.3104123 -0.5787363 -0.4810580 external PRESSURE = -6.4219509 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 ----------------------------------------------------------------------------------------------- -.499E+02 0.160E+03 0.791E+02 0.523E+02 -.171E+03 -.886E+02 -.175E+01 0.116E+02 0.936E+01 0.803E-02 -.419E-01 -.592E-01 -.930E+02 -.686E+02 -.520E+02 0.887E+02 0.683E+02 0.724E+02 0.450E+01 -.182E+00 -.205E+02 0.221E-01 -.522E-01 -.436E-01 0.103E+03 0.632E+02 -.109E+03 -.110E+03 -.653E+02 0.117E+03 0.629E+01 0.274E+01 -.755E+01 0.257E-01 -.768E-01 -.359E-01 0.157E+03 -.127E+03 0.659E+02 -.196E+03 0.135E+03 -.618E+02 0.391E+02 -.889E+01 -.398E+01 0.581E-01 0.460E-01 -.490E-01 0.773E+02 0.163E+03 -.683E+01 -.791E+02 -.165E+03 0.691E+01 0.139E+01 0.219E+01 0.706E-01 0.941E-01 -.583E-01 -.667E-01 -.149E+03 0.658E+02 0.585E+02 0.153E+03 -.671E+02 -.597E+02 -.368E+01 0.172E+01 0.135E+01 -.601E-01 -.756E-01 -.977E-02 0.310E+02 -.707E+02 -.140E+03 -.299E+02 0.742E+02 0.143E+03 -.866E+00 -.366E+01 -.250E+01 0.967E-02 -.242E-02 0.518E-01 -.371E+02 -.143E+03 0.596E+02 0.365E+02 0.146E+03 -.606E+02 0.747E+00 -.277E+01 0.737E+00 0.654E-02 0.131E-01 -.232E-01 0.301E+01 0.399E+02 -.333E+02 -.271E+01 -.420E+02 0.355E+02 -.248E+00 0.218E+01 -.223E+01 0.417E-02 0.438E-02 -.110E-01 0.327E+02 0.276E+02 0.323E+02 -.346E+02 -.286E+02 -.345E+02 0.192E+01 0.973E+00 0.227E+01 0.128E-01 0.729E-03 0.424E-02 -.236E+02 0.103E+02 0.477E+02 0.243E+02 -.104E+02 -.505E+02 -.840E+00 0.177E+00 0.300E+01 -.633E-02 -.569E-02 0.825E-02 -.404E+02 0.226E+02 -.209E+02 0.427E+02 -.237E+02 0.228E+02 -.228E+01 0.120E+01 -.188E+01 -.900E-02 -.206E-02 -.788E-02 0.298E+02 -.815E+01 -.438E+02 -.318E+02 0.828E+01 0.460E+02 0.210E+01 -.126E+00 -.241E+01 -.112E-01 0.115E-03 0.161E-01 -.220E+02 -.288E+02 -.337E+02 0.245E+02 0.300E+02 0.344E+02 -.268E+01 -.141E+01 -.705E+00 0.156E-01 0.896E-02 0.753E-02 0.297E+01 -.361E+02 -.193E+02 -.431E+01 0.380E+02 0.215E+02 0.133E+01 -.192E+01 -.214E+01 0.797E-03 0.521E-02 -.178E-02 0.119E+02 -.158E+02 0.419E+02 -.134E+02 0.158E+02 -.442E+02 0.167E+01 0.128E+00 0.244E+01 0.545E-03 0.144E-02 -.342E-02 -.331E+02 -.237E+02 0.137E+02 0.355E+02 0.246E+02 -.143E+02 -.276E+01 -.100E+01 0.618E+00 -.309E-03 0.106E-02 -.217E-02 -.389E+02 -.318E+02 0.785E+02 0.439E+02 0.333E+02 -.845E+02 -.523E+01 -.145E+01 0.606E+01 0.470E-01 0.128E-01 -.542E-01 ----------------------------------------------------------------------------------------------- -.389E+02 -.129E+01 0.183E+02 0.000E+00 0.355E-13 -.711E-13 0.387E+02 0.151E+01 -.180E+02 0.218E+00 -.221E+00 -.280E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71308 2.56981 4.91466 0.586810 0.095813 -0.234311 5.79323 5.04037 5.14969 0.234027 -0.463773 -0.137816 2.66213 3.64415 6.26253 -0.267291 0.492501 0.202293 1.68892 6.03937 5.28404 0.235488 -0.283281 0.052972 3.25746 2.28931 5.59321 -0.353686 -0.046167 0.087233 6.08161 3.46153 4.71009 -0.239417 0.337605 0.130902 2.35450 5.24320 6.58718 0.264176 -0.098376 0.002338 5.73567 6.57685 4.53546 0.210801 -0.079907 -0.293022 3.38540 1.24872 6.65855 0.053321 0.060351 -0.056543 2.34157 1.82189 4.50910 0.036950 0.014238 0.040254 6.48062 3.38870 3.26819 -0.080921 0.035811 0.116916 7.14400 2.90165 5.58977 -0.027769 0.058738 0.010701 1.36753 5.30084 7.70175 0.012110 0.001513 -0.209790 3.64980 5.91747 6.92902 -0.199659 -0.216982 0.044045 5.10738 7.48000 5.53571 -0.004892 -0.009204 0.023292 4.87060 6.51918 3.29580 0.178212 0.151440 0.151065 7.12808 7.08315 4.21091 -0.399092 -0.152780 0.015500 2.33927 6.19900 4.57491 -0.239169 0.102459 0.053969 ----------------------------------------------------------------------------------- total drift: 0.012845 -0.002004 0.005320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3133478218 eV energy without entropy= -90.3397012351 energy(sigma->0) = -90.32213229 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.004 4.212 2 1.236 2.959 0.005 4.200 3 1.232 2.987 0.004 4.223 4 1.250 2.938 0.011 4.199 5 0.670 0.961 0.321 1.952 6 0.669 0.942 0.294 1.906 7 0.672 0.946 0.287 1.905 8 0.686 0.967 0.197 1.850 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.151 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.149 0.001 0.000 0.149 17 0.147 0.001 0.000 0.148 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 15.69 1.12 25.97 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 166.730 User time (sec): 165.691 System time (sec): 1.040 Elapsed time (sec): 166.783 Maximum memory used (kb): 905172. Average memory used (kb): N/A Minor page faults: 192950 Major page faults: 0 Voluntary context switches: 2562