Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 35 9 2857 1359 198 Max 58 36 10 2864 1379 204 Sum 4167 2557 711 206053 98507 14533 bravais-lattice index = 14 lattice parameter (alat) = 11.9450 a.u. unit-cell volume = 1609.3550 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.945045 celldm(2)= 1.000000 celldm(3)= 0.996670 celldm(4)= 0.049497 celldm(5)= 0.049497 celldm(6)= 0.314740 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.314740 0.949178 0.000000 ) a(3) = ( 0.049332 0.035616 0.994811 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.331592 -0.037718 ) b(2) = ( 0.000000 1.053543 -0.037718 ) b(3) = ( 0.000000 0.000000 1.005216 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2513039), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5026078), wk = 0.0156250 k( 4) = ( 0.0000000 0.2633858 -0.0094296), wk = 0.0312500 k( 5) = ( 0.0000000 0.2633858 0.2418743), wk = 0.0312500 k( 6) = ( 0.0000000 0.2633858 -0.5120374), wk = 0.0312500 k( 7) = ( 0.0000000 0.2633858 -0.2607335), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5267716 0.0188591), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5267716 0.2701630), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5267716 -0.4837487), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0828980 -0.0094296), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0828980 0.2418743), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0828980 -0.5120374), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0828980 -0.2607335), wk = 0.0312500 k( 15) = ( 0.2500000 0.1804878 -0.0188591), wk = 0.0312500 k( 16) = ( 0.2500000 0.1804878 0.2324448), wk = 0.0312500 k( 17) = ( 0.2500000 0.1804878 -0.5214669), wk = 0.0312500 k( 18) = ( 0.2500000 0.1804878 -0.2701630), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6096696 0.0094296), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6096696 0.2607335), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6096696 -0.4931782), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6096696 -0.2418743), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3462838 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3462838 0.2513039), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3462838 -0.5026078), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3462838 -0.2513039), wk = 0.0312500 k( 27) = ( -0.5000000 0.1657960 0.0188591), wk = 0.0156250 k( 28) = ( -0.5000000 0.1657960 0.2701630), wk = 0.0312500 k( 29) = ( -0.5000000 0.1657960 -0.4837487), wk = 0.0156250 k( 30) = ( -0.5000000 0.4291818 0.0094296), wk = 0.0312500 k( 31) = ( -0.5000000 0.4291818 0.2607335), wk = 0.0312500 k( 32) = ( -0.5000000 0.4291818 -0.4931782), wk = 0.0312500 k( 33) = ( -0.5000000 0.4291818 -0.2418743), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3609756 0.0377182), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3609756 0.2890221), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3609756 -0.4648896), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 206053 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 98507 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 364, 72) NL pseudopotentials 0.35 Mb ( 182, 126) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2864) G-vector shells 0.02 Mb ( 2827) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 364, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.28 Mb ( 126, 2, 72) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 59.99902, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 12.7 secs total energy = -364.56570525 Ry Harris-Foulkes estimate = -379.62771595 Ry estimated scf accuracy < 18.00519544 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 total cpu time spent up to now is 38.4 secs total energy = -359.14011855 Ry Harris-Foulkes estimate = -415.46333769 Ry estimated scf accuracy < 210.09627349 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 58.0 secs total energy = -379.66244079 Ry Harris-Foulkes estimate = -380.33483518 Ry estimated scf accuracy < 6.11235347 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 66.7 secs total energy = -379.57483805 Ry Harris-Foulkes estimate = -379.78609367 Ry estimated scf accuracy < 5.36014319 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-03, avg # of iterations = 2.1 total cpu time spent up to now is 75.8 secs total energy = -379.07922256 Ry Harris-Foulkes estimate = -379.69988478 Ry estimated scf accuracy < 5.23637086 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-03, avg # of iterations = 2.7 total cpu time spent up to now is 85.0 secs total energy = -379.02230657 Ry Harris-Foulkes estimate = -379.16403140 Ry estimated scf accuracy < 3.25028478 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 4.4 total cpu time spent up to now is 95.5 secs total energy = -378.54213992 Ry Harris-Foulkes estimate = -379.14351118 Ry estimated scf accuracy < 5.11981231 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 3.9 total cpu time spent up to now is 105.7 secs total energy = -378.73941049 Ry Harris-Foulkes estimate = -378.74436478 Ry estimated scf accuracy < 0.09353409 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 5.1 total cpu time spent up to now is 124.5 secs total energy = -378.78620667 Ry Harris-Foulkes estimate = -378.87536291 Ry estimated scf accuracy < 0.69882323 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 132.8 secs total energy = -378.84440372 Ry Harris-Foulkes estimate = -378.86886368 Ry estimated scf accuracy < 0.48795714 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 141.2 secs total energy = -378.88739696 Ry Harris-Foulkes estimate = -378.85673177 Ry estimated scf accuracy < 0.23626776 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.9 total cpu time spent up to now is 151.7 secs total energy = -379.06558136 Ry Harris-Foulkes estimate = -379.03139721 Ry estimated scf accuracy < 1.52988767 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 159.8 secs total energy = -379.15291679 Ry Harris-Foulkes estimate = -379.06754894 Ry estimated scf accuracy < 1.69667281 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.1 total cpu time spent up to now is 167.7 secs total energy = -378.90272336 Ry Harris-Foulkes estimate = -379.15699099 Ry estimated scf accuracy < 1.93592794 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 176.7 secs total energy = -378.87641047 Ry Harris-Foulkes estimate = -378.92396369 Ry estimated scf accuracy < 1.00542395 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 185.0 secs total energy = -378.82885170 Ry Harris-Foulkes estimate = -378.89297292 Ry estimated scf accuracy < 1.26785104 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 193.3 secs total energy = -378.78569415 Ry Harris-Foulkes estimate = -378.86354927 Ry estimated scf accuracy < 0.48031291 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.8 total cpu time spent up to now is 205.4 secs total energy = -379.42713125 Ry Harris-Foulkes estimate = -379.61327149 Ry estimated scf accuracy < 16.41029834 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 213.5 secs total energy = -378.74259662 Ry Harris-Foulkes estimate = -379.43121247 Ry estimated scf accuracy < 14.83266043 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.9 total cpu time spent up to now is 222.1 secs total energy = -379.06041713 Ry Harris-Foulkes estimate = -378.90138499 Ry estimated scf accuracy < 2.29464152 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.0 secs total energy = -378.97771396 Ry Harris-Foulkes estimate = -379.15684857 Ry estimated scf accuracy < 10.80740657 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 237.9 secs total energy = -378.40835106 Ry Harris-Foulkes estimate = -378.99964985 Ry estimated scf accuracy < 5.73015390 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 248.8 secs total energy = -378.84025776 Ry Harris-Foulkes estimate = -378.92226653 Ry estimated scf accuracy < 1.08755497 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 256.9 secs total energy = -378.85610782 Ry Harris-Foulkes estimate = -378.85731028 Ry estimated scf accuracy < 0.37380653 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 264.8 secs total energy = -378.85584686 Ry Harris-Foulkes estimate = -378.85755179 Ry estimated scf accuracy < 0.33213936 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 272.9 secs total energy = -378.84808642 Ry Harris-Foulkes estimate = -378.85695625 Ry estimated scf accuracy < 0.36560337 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 281.0 secs total energy = -378.84641962 Ry Harris-Foulkes estimate = -378.84978097 Ry estimated scf accuracy < 0.18158602 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 289.1 secs total energy = -378.83134351 Ry Harris-Foulkes estimate = -378.84680370 Ry estimated scf accuracy < 0.11761894 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 297.0 secs total energy = -378.83876700 Ry Harris-Foulkes estimate = -378.84563964 Ry estimated scf accuracy < 0.11741647 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 305.1 secs total energy = -378.84174399 Ry Harris-Foulkes estimate = -378.84206814 Ry estimated scf accuracy < 0.00172198 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 313.2 secs total energy = -378.84193916 Ry Harris-Foulkes estimate = -378.84234011 Ry estimated scf accuracy < 0.00938337 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 321.4 secs total energy = -378.84196824 Ry Harris-Foulkes estimate = -378.84207749 Ry estimated scf accuracy < 0.00195749 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 329.6 secs total energy = -378.84202058 Ry Harris-Foulkes estimate = -378.84202313 Ry estimated scf accuracy < 0.00008334 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.0 total cpu time spent up to now is 343.2 secs total energy = -378.84203917 Ry Harris-Foulkes estimate = -378.84204110 Ry estimated scf accuracy < 0.00003529 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 351.2 secs total energy = -378.84203768 Ry Harris-Foulkes estimate = -378.84203967 Ry estimated scf accuracy < 0.00000972 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.2 total cpu time spent up to now is 359.3 secs total energy = -378.84202708 Ry Harris-Foulkes estimate = -378.84204838 Ry estimated scf accuracy < 0.00057227 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 367.4 secs total energy = -378.84203801 Ry Harris-Foulkes estimate = -378.84203929 Ry estimated scf accuracy < 0.00003302 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 375.5 secs total energy = -378.84203807 Ry Harris-Foulkes estimate = -378.84203916 Ry estimated scf accuracy < 0.00001283 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 383.6 secs total energy = -378.84203827 Ry Harris-Foulkes estimate = -378.84203840 Ry estimated scf accuracy < 0.00000066 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 395.8 secs total energy = -378.84203845 Ry Harris-Foulkes estimate = -378.84203845 Ry estimated scf accuracy < 0.00000003 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-11, avg # of iterations = 2.6 total cpu time spent up to now is 405.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12317 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2397 -18.2397 -17.9036 -17.9036 -17.9030 -17.9030 -17.8538 -17.8538 -17.7659 -17.7659 -17.7505 -17.7505 -15.8044 -15.8044 -15.7167 -15.7167 -4.6422 -4.6422 -4.2191 -4.2191 -4.0682 -4.0682 -4.0102 -4.0102 -3.8200 -3.8200 -3.8115 -3.8115 -3.7536 -3.7536 -3.7093 -3.7093 -3.4787 -3.4787 -3.2771 -3.2771 -3.0502 -3.0502 -3.0351 -3.0351 -2.8764 -2.8764 -2.8626 -2.8626 -2.8049 -2.8049 -2.6226 -2.6226 -2.5449 -2.5449 -2.5204 -2.5204 -2.4417 -2.4417 -2.3699 -2.3699 -2.3262 -2.3262 -2.2426 -2.2426 -2.2339 -2.2339 -2.1973 -2.1973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.9280 0.0408 0.0408 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2513 ( 12350 PWs) bands (ev): -74.4884 -74.4884 -41.4358 -41.4358 -41.1508 -41.1508 -41.1448 -41.1448 -18.2241 -18.2241 -17.9219 -17.9219 -17.8904 -17.8904 -17.8551 -17.8551 -17.7795 -17.7795 -17.7457 -17.7457 -15.8060 -15.8060 -15.7189 -15.7189 -4.6080 -4.6080 -4.2457 -4.2457 -4.1264 -4.1264 -4.0199 -4.0199 -3.8525 -3.8525 -3.7089 -3.7089 -3.6786 -3.6786 -3.6132 -3.6132 -3.4944 -3.4944 -3.1789 -3.1789 -3.0586 -3.0586 -2.9763 -2.9763 -2.8771 -2.8771 -2.8582 -2.8582 -2.7514 -2.7514 -2.6396 -2.6396 -2.5828 -2.5828 -2.5314 -2.5314 -2.5164 -2.5164 -2.4313 -2.4313 -2.3751 -2.3751 -2.3324 -2.3324 -2.3120 -2.3120 -2.2332 -2.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.4083 0.4083 0.0156 0.0156 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5026 ( 12318 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2064 -18.2064 -17.9432 -17.9432 -17.8729 -17.8729 -17.8551 -17.8551 -17.7976 -17.7976 -17.7416 -17.7416 -15.8077 -15.8077 -15.7210 -15.7210 -4.5311 -4.5311 -4.3744 -4.3744 -4.0595 -4.0595 -4.0376 -4.0376 -3.8812 -3.8812 -3.8612 -3.8612 -3.4317 -3.4317 -3.4298 -3.4298 -3.2668 -3.2668 -3.2479 -3.2479 -3.1115 -3.1115 -3.0374 -3.0374 -2.8295 -2.8295 -2.7705 -2.7705 -2.7682 -2.7682 -2.7041 -2.7041 -2.6793 -2.6793 -2.5906 -2.5906 -2.5093 -2.5093 -2.4913 -2.4913 -2.4442 -2.4442 -2.3927 -2.3927 -2.3762 -2.3762 -2.2566 -2.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.5517 0.5517 0.0031 0.0031 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.0094 ( 12318 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2242 -18.2242 -17.9127 -17.9127 -17.8935 -17.8935 -17.8613 -17.8613 -17.7710 -17.7710 -17.7535 -17.7535 -15.7965 -15.7965 -15.7303 -15.7303 -4.5960 -4.5960 -4.1687 -4.1687 -4.0608 -4.0608 -3.9482 -3.9482 -3.9002 -3.9002 -3.7806 -3.7806 -3.6881 -3.6881 -3.6504 -3.6504 -3.4144 -3.4144 -3.3040 -3.3040 -3.0921 -3.0921 -2.9671 -2.9671 -2.9019 -2.9019 -2.8146 -2.8146 -2.7890 -2.7890 -2.7072 -2.7072 -2.5983 -2.5983 -2.5451 -2.5451 -2.5175 -2.5175 -2.4080 -2.4080 -2.3598 -2.3598 -2.3214 -2.3214 -2.2685 -2.2685 -2.2186 -2.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6831 0.6831 0.0415 0.0415 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634 0.2419 ( 12319 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2108 -18.2108 -17.9111 -17.9111 -17.8977 -17.8977 -17.8625 -17.8625 -17.7828 -17.7828 -17.7508 -17.7508 -15.7987 -15.7987 -15.7328 -15.7328 -4.5365 -4.5365 -4.2031 -4.2031 -4.0802 -4.0802 -3.9468 -3.9468 -3.8518 -3.8518 -3.7282 -3.7282 -3.6844 -3.6844 -3.5918 -3.5918 -3.4130 -3.4130 -3.2314 -3.2314 -3.1134 -3.1134 -2.9648 -2.9648 -2.8841 -2.8841 -2.7979 -2.7979 -2.7706 -2.7706 -2.6822 -2.6822 -2.6602 -2.6602 -2.6145 -2.6145 -2.5479 -2.5479 -2.4247 -2.4247 -2.4046 -2.4046 -2.3843 -2.3843 -2.3101 -2.3101 -2.2644 -2.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9951 0.9951 0.8769 0.8769 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.5120 ( 12323 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1943 -18.1943 -17.9322 -17.9322 -17.8818 -17.8818 -17.8588 -17.8588 -17.8017 -17.8017 -17.7468 -17.7468 -15.8009 -15.8009 -15.7350 -15.7350 -4.4591 -4.4591 -4.3054 -4.3054 -4.0609 -4.0609 -3.9446 -3.9446 -3.8338 -3.8338 -3.7387 -3.7387 -3.4908 -3.4908 -3.4493 -3.4493 -3.3311 -3.3311 -3.2872 -3.2872 -3.1960 -3.1960 -3.0200 -3.0200 -2.9197 -2.9197 -2.8241 -2.8241 -2.7668 -2.7668 -2.7255 -2.7255 -2.6493 -2.6493 -2.6142 -2.6142 -2.5527 -2.5527 -2.4899 -2.4899 -2.4434 -2.4434 -2.4177 -2.4177 -2.3451 -2.3451 -2.2928 -2.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.8745 0.8745 0.0705 0.0705 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2634-0.2607 ( 12324 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2094 -18.2094 -17.9151 -17.9151 -17.8978 -17.8978 -17.8599 -17.8599 -17.7838 -17.7838 -17.7500 -17.7500 -15.7986 -15.7986 -15.7325 -15.7325 -4.5578 -4.5578 -4.2121 -4.2121 -4.0856 -4.0856 -3.9138 -3.9138 -3.8104 -3.8104 -3.7243 -3.7243 -3.6876 -3.6876 -3.5557 -3.5557 -3.4378 -3.4378 -3.2794 -3.2794 -3.1339 -3.1339 -2.9443 -2.9443 -2.8825 -2.8825 -2.8472 -2.8472 -2.7726 -2.7726 -2.6905 -2.6905 -2.6449 -2.6449 -2.5798 -2.5798 -2.5435 -2.5435 -2.4768 -2.4768 -2.4009 -2.4009 -2.3713 -2.3713 -2.2965 -2.2965 -2.2402 -2.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9852 0.9852 0.3561 0.3561 0.0371 0.0371 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5268 0.0189 ( 12312 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2069 -18.2069 -17.9271 -17.9271 -17.8842 -17.8842 -17.8615 -17.8615 -17.7838 -17.7838 -17.7523 -17.7523 -15.7831 -15.7831 -15.7494 -15.7494 -4.5370 -4.5370 -4.2449 -4.2449 -3.9915 -3.9915 -3.9584 -3.9584 -3.7784 -3.7784 -3.7420 -3.7420 -3.6034 -3.6034 -3.5212 -3.5212 -3.3482 -3.3482 -3.3232 -3.3232 -3.2260 -3.2260 -3.0902 -3.0902 -2.8490 -2.8490 -2.8360 -2.8360 -2.8143 -2.8143 -2.7077 -2.7077 -2.6376 -2.6376 -2.6353 -2.6353 -2.5228 -2.5228 -2.4569 -2.4569 -2.3993 -2.3993 -2.3722 -2.3722 -2.2993 -2.2993 -2.2228 -2.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9750 0.9750 0.9705 0.9705 0.0084 0.0084 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5268 0.2702 ( 12327 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1947 -18.1947 -17.9139 -17.9139 -17.9014 -17.9014 -17.8590 -17.8590 -17.7938 -17.7938 -17.7524 -17.7524 -15.7860 -15.7860 -15.7518 -15.7518 -4.4662 -4.4662 -4.2372 -4.2372 -3.9812 -3.9812 -3.9139 -3.9139 -3.7908 -3.7908 -3.6554 -3.6554 -3.5980 -3.5980 -3.4867 -3.4867 -3.4176 -3.4176 -3.3509 -3.3509 -3.2589 -3.2589 -3.0181 -3.0181 -2.8738 -2.8738 -2.8381 -2.8381 -2.7933 -2.7933 -2.7501 -2.7501 -2.6566 -2.6566 -2.6178 -2.6178 -2.5798 -2.5798 -2.5078 -2.5078 -2.4243 -2.4243 -2.3782 -2.3782 -2.3241 -2.3241 -2.2574 -2.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.9007 0.9007 0.3569 0.3569 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5268-0.4837 ( 12310 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1810 -18.1810 -17.9201 -17.9201 -17.8967 -17.8967 -17.8532 -17.8532 -17.8128 -17.8128 -17.7504 -17.7504 -15.7889 -15.7889 -15.7541 -15.7541 -4.3689 -4.3689 -4.2175 -4.2175 -4.0591 -4.0591 -3.8503 -3.8503 -3.7108 -3.7108 -3.6520 -3.6520 -3.5688 -3.5688 -3.5518 -3.5518 -3.3511 -3.3511 -3.3241 -3.3241 -3.2138 -3.2138 -3.1209 -3.1209 -2.9634 -2.9634 -2.9055 -2.9055 -2.7461 -2.7461 -2.7228 -2.7228 -2.6451 -2.6451 -2.6393 -2.6393 -2.5704 -2.5704 -2.4810 -2.4810 -2.4796 -2.4796 -2.4346 -2.4346 -2.3653 -2.3653 -2.2917 -2.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.9778 0.9778 0.2181 0.2181 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0829-0.0094 ( 12318 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2242 -18.2242 -17.9127 -17.9127 -17.8935 -17.8935 -17.8613 -17.8613 -17.7710 -17.7710 -17.7534 -17.7534 -15.7965 -15.7965 -15.7303 -15.7303 -4.5960 -4.5960 -4.1687 -4.1687 -4.0608 -4.0608 -3.9483 -3.9483 -3.9002 -3.9002 -3.7806 -3.7806 -3.6881 -3.6881 -3.6504 -3.6504 -3.4144 -3.4144 -3.3040 -3.3040 -3.0921 -3.0921 -2.9671 -2.9671 -2.9019 -2.9019 -2.8146 -2.8146 -2.7889 -2.7889 -2.7073 -2.7073 -2.5983 -2.5983 -2.5451 -2.5451 -2.5175 -2.5175 -2.4080 -2.4080 -2.3598 -2.3598 -2.3213 -2.3213 -2.2685 -2.2685 -2.2186 -2.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6831 0.6831 0.0415 0.0415 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0829 0.2419 ( 12319 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2108 -18.2108 -17.9111 -17.9111 -17.8977 -17.8977 -17.8625 -17.8625 -17.7828 -17.7828 -17.7508 -17.7508 -15.7987 -15.7987 -15.7328 -15.7328 -4.5365 -4.5365 -4.2031 -4.2031 -4.0802 -4.0802 -3.9468 -3.9468 -3.8518 -3.8518 -3.7282 -3.7282 -3.6844 -3.6844 -3.5918 -3.5918 -3.4130 -3.4130 -3.2315 -3.2315 -3.1134 -3.1134 -2.9648 -2.9648 -2.8841 -2.8841 -2.7979 -2.7979 -2.7706 -2.7706 -2.6822 -2.6822 -2.6602 -2.6602 -2.6145 -2.6145 -2.5479 -2.5479 -2.4247 -2.4247 -2.4046 -2.4046 -2.3843 -2.3843 -2.3101 -2.3101 -2.2644 -2.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9951 0.9951 0.8769 0.8769 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0829-0.5120 ( 12323 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1943 -18.1943 -17.9322 -17.9322 -17.8818 -17.8818 -17.8588 -17.8588 -17.8017 -17.8017 -17.7468 -17.7468 -15.8009 -15.8009 -15.7350 -15.7350 -4.4590 -4.4590 -4.3054 -4.3054 -4.0609 -4.0609 -3.9446 -3.9446 -3.8338 -3.8338 -3.7387 -3.7387 -3.4908 -3.4908 -3.4493 -3.4493 -3.3311 -3.3311 -3.2872 -3.2872 -3.1960 -3.1960 -3.0200 -3.0200 -2.9197 -2.9197 -2.8241 -2.8241 -2.7668 -2.7668 -2.7255 -2.7255 -2.6493 -2.6493 -2.6142 -2.6142 -2.5527 -2.5527 -2.4899 -2.4899 -2.4434 -2.4434 -2.4177 -2.4177 -2.3451 -2.3451 -2.2929 -2.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.8745 0.8745 0.0705 0.0705 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0829-0.2607 ( 12324 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2094 -18.2094 -17.9151 -17.9151 -17.8978 -17.8978 -17.8599 -17.8599 -17.7838 -17.7838 -17.7500 -17.7500 -15.7986 -15.7986 -15.7325 -15.7325 -4.5578 -4.5578 -4.2121 -4.2121 -4.0856 -4.0856 -3.9138 -3.9138 -3.8104 -3.8104 -3.7243 -3.7243 -3.6876 -3.6876 -3.5557 -3.5557 -3.4378 -3.4378 -3.2794 -3.2794 -3.1339 -3.1339 -2.9443 -2.9443 -2.8825 -2.8825 -2.8472 -2.8472 -2.7726 -2.7726 -2.6905 -2.6905 -2.6449 -2.6449 -2.5797 -2.5797 -2.5435 -2.5435 -2.4768 -2.4768 -2.4009 -2.4009 -2.3713 -2.3713 -2.2965 -2.2965 -2.2402 -2.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9852 0.9852 0.3561 0.3561 0.0371 0.0371 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1805-0.0189 ( 12319 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2149 -18.2149 -17.9047 -17.9047 -17.8906 -17.8906 -17.8722 -17.8722 -17.7661 -17.7661 -17.7661 -17.7661 -15.7977 -15.7977 -15.7355 -15.7355 -4.5883 -4.5883 -4.1549 -4.1549 -4.0465 -4.0465 -3.9589 -3.9589 -3.8719 -3.8719 -3.7473 -3.7473 -3.6269 -3.6269 -3.5479 -3.5479 -3.4107 -3.4107 -3.3779 -3.3779 -3.0290 -3.0290 -2.9374 -2.9374 -2.8356 -2.8356 -2.7976 -2.7976 -2.7765 -2.7765 -2.7045 -2.7045 -2.6742 -2.6742 -2.6064 -2.6064 -2.5377 -2.5377 -2.4376 -2.4376 -2.4176 -2.4176 -2.3600 -2.3600 -2.3361 -2.3361 -2.3068 -2.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9983 0.9983 0.7969 0.7969 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1805 0.2324 ( 12320 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2025 -18.2025 -17.9072 -17.9072 -17.8916 -17.8916 -17.8712 -17.8712 -17.7799 -17.7799 -17.7612 -17.7612 -15.8009 -15.8009 -15.7378 -15.7378 -4.5204 -4.5204 -4.1584 -4.1584 -4.0767 -4.0767 -3.9202 -3.9202 -3.8454 -3.8454 -3.6926 -3.6926 -3.6217 -3.6217 -3.5498 -3.5498 -3.3863 -3.3863 -3.2511 -3.2511 -3.0728 -3.0728 -2.9581 -2.9581 -2.8886 -2.8886 -2.8010 -2.8010 -2.7939 -2.7939 -2.7701 -2.7701 -2.6556 -2.6556 -2.6451 -2.6451 -2.5397 -2.5397 -2.5233 -2.5233 -2.4395 -2.4395 -2.4036 -2.4036 -2.3551 -2.3551 -2.2822 -2.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.9854 0.9854 0.0283 0.0283 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1805-0.5215 ( 12290 PWs) bands (ev): -74.4883 -74.4883 -41.4357 -41.4357 -41.1507 -41.1507 -41.1448 -41.1448 -18.1856 -18.1856 -17.9301 -17.9301 -17.8739 -17.8739 -17.8698 -17.8698 -17.7981 -17.7981 -17.7556 -17.7556 -15.8033 -15.8033 -15.7401 -15.7401 -4.4310 -4.4310 -4.2570 -4.2570 -4.0384 -4.0384 -3.9240 -3.9240 -3.7637 -3.7637 -3.7068 -3.7068 -3.5047 -3.5047 -3.4286 -3.4286 -3.3411 -3.3411 -3.2368 -3.2368 -3.1315 -3.1315 -3.1012 -3.1012 -2.9821 -2.9821 -2.8990 -2.8990 -2.7687 -2.7687 -2.6932 -2.6932 -2.6440 -2.6440 -2.6289 -2.6289 -2.5705 -2.5705 -2.5574 -2.5574 -2.4796 -2.4796 -2.4580 -2.4580 -2.3706 -2.3706 -2.2956 -2.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9841 0.9841 0.9535 0.9535 0.2194 0.2194 0.0966 0.0966 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1805-0.2702 ( 12313 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1997 -18.1997 -17.9125 -17.9125 -17.8916 -17.8916 -17.8711 -17.8711 -17.7799 -17.7799 -17.7595 -17.7595 -15.8001 -15.8001 -15.7378 -15.7378 -4.5457 -4.5457 -4.1686 -4.1686 -4.0133 -4.0133 -3.9253 -3.9253 -3.8150 -3.8150 -3.7324 -3.7324 -3.6266 -3.6266 -3.5287 -3.5287 -3.4440 -3.4440 -3.2778 -3.2778 -3.0159 -3.0159 -2.9746 -2.9746 -2.8785 -2.8785 -2.8192 -2.8192 -2.7594 -2.7594 -2.7182 -2.7182 -2.6831 -2.6831 -2.6538 -2.6538 -2.5658 -2.5658 -2.5004 -2.5004 -2.4478 -2.4478 -2.4189 -2.4189 -2.3772 -2.3772 -2.2609 -2.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.9922 0.9922 0.1659 0.1659 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6097 0.0094 ( 12327 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1971 -18.1971 -17.9162 -17.9162 -17.8861 -17.8861 -17.8729 -17.8729 -17.7795 -17.7795 -17.7624 -17.7624 -15.7829 -15.7829 -15.7561 -15.7561 -4.5283 -4.5283 -4.2000 -4.2000 -4.0707 -4.0707 -3.8850 -3.8850 -3.7691 -3.7691 -3.6477 -3.6477 -3.5682 -3.5682 -3.4938 -3.4938 -3.4009 -3.4009 -3.2444 -3.2444 -3.1843 -3.1843 -3.0408 -3.0408 -2.8880 -2.8880 -2.8332 -2.8332 -2.7880 -2.7880 -2.7387 -2.7387 -2.6706 -2.6706 -2.6290 -2.6290 -2.5773 -2.5773 -2.4959 -2.4959 -2.4434 -2.4434 -2.4116 -2.4116 -2.3736 -2.3736 -2.3009 -2.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9537 0.9537 0.3167 0.3167 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6097 0.2607 ( 12316 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1858 -18.1858 -17.9071 -17.9071 -17.8986 -17.8986 -17.8699 -17.8699 -17.7867 -17.7867 -17.7648 -17.7648 -15.7867 -15.7867 -15.7583 -15.7583 -4.4440 -4.4440 -4.1407 -4.1407 -4.0319 -4.0319 -3.8826 -3.8826 -3.7689 -3.7689 -3.6575 -3.6575 -3.5521 -3.5521 -3.5276 -3.5276 -3.3753 -3.3753 -3.2454 -3.2454 -3.1793 -3.1793 -3.0600 -3.0600 -2.9543 -2.9543 -2.8350 -2.8350 -2.7840 -2.7840 -2.7605 -2.7605 -2.6980 -2.6980 -2.6526 -2.6526 -2.5627 -2.5627 -2.5463 -2.5463 -2.4617 -2.4617 -2.4367 -2.4367 -2.3888 -2.3888 -2.2901 -2.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9915 0.9915 0.1360 0.1360 0.0453 0.0453 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6097-0.4932 ( 12296 PWs) bands (ev): -74.4883 -74.4883 -41.4357 -41.4357 -41.1507 -41.1507 -41.1448 -41.1448 -18.1718 -18.1718 -17.9208 -17.9208 -17.8881 -17.8881 -17.8662 -17.8662 -17.8036 -17.8036 -17.7615 -17.7615 -15.7893 -15.7893 -15.7613 -15.7613 -4.3330 -4.3330 -4.1329 -4.1329 -3.9991 -3.9991 -3.8224 -3.8224 -3.7015 -3.7015 -3.6424 -3.6424 -3.5905 -3.5905 -3.5352 -3.5352 -3.4760 -3.4760 -3.2800 -3.2800 -3.1738 -3.1738 -3.0686 -3.0686 -2.9693 -2.9693 -2.9174 -2.9174 -2.7687 -2.7687 -2.7066 -2.7066 -2.6735 -2.6735 -2.6611 -2.6611 -2.6106 -2.6106 -2.5331 -2.5331 -2.5020 -2.5020 -2.4651 -2.4651 -2.3906 -2.3906 -2.3348 -2.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9982 0.9982 0.9955 0.9955 0.8419 0.8419 0.0176 0.0176 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6097-0.2419 ( 12302 PWs) bands (ev): -74.4883 -74.4883 -41.4357 -41.4357 -41.1507 -41.1507 -41.1448 -41.1448 -18.1844 -18.1844 -17.9041 -17.9041 -17.9018 -17.9018 -17.8734 -17.8734 -17.7855 -17.7855 -17.7640 -17.7640 -15.7855 -15.7855 -15.7590 -15.7590 -4.4617 -4.4617 -4.1377 -4.1377 -3.9737 -3.9737 -3.9361 -3.9361 -3.7269 -3.7269 -3.6140 -3.6140 -3.5853 -3.5853 -3.5171 -3.5171 -3.4205 -3.4205 -3.3324 -3.3324 -3.1880 -3.1880 -3.0255 -3.0255 -2.9009 -2.9009 -2.8273 -2.8273 -2.7879 -2.7879 -2.7413 -2.7413 -2.6927 -2.6927 -2.6300 -2.6300 -2.6066 -2.6066 -2.5322 -2.5322 -2.4742 -2.4742 -2.4279 -2.4279 -2.3817 -2.3817 -2.3138 -2.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9569 0.9569 0.7986 0.7986 0.0165 0.0165 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3463-0.0000 ( 12339 PWs) bands (ev): -74.4884 -74.4884 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2077 -18.2077 -17.9160 -17.9160 -17.8853 -17.8853 -17.8762 -17.8762 -17.7675 -17.7675 -17.7633 -17.7633 -15.7837 -15.7837 -15.7489 -15.7489 -4.5391 -4.5391 -4.1896 -4.1896 -4.0421 -4.0421 -3.9303 -3.9303 -3.8616 -3.8616 -3.6584 -3.6584 -3.6211 -3.6211 -3.5735 -3.5735 -3.4259 -3.4259 -3.3166 -3.3166 -3.1129 -3.1129 -2.9957 -2.9957 -2.9378 -2.9378 -2.8899 -2.8899 -2.8038 -2.8038 -2.6961 -2.6961 -2.6220 -2.6220 -2.5912 -2.5912 -2.5300 -2.5300 -2.4639 -2.4639 -2.4077 -2.4077 -2.3558 -2.3558 -2.2854 -2.2854 -2.2668 -2.2668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9252 0.9252 0.5616 0.5616 0.0141 0.0141 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3463 0.2513 ( 12319 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1952 -18.1952 -17.9024 -17.9024 -17.9016 -17.9016 -17.8756 -17.8756 -17.7821 -17.7821 -17.7583 -17.7583 -15.7860 -15.7860 -15.7518 -15.7518 -4.4672 -4.4672 -4.1776 -4.1776 -4.0125 -4.0125 -3.9258 -3.9258 -3.8036 -3.8036 -3.6600 -3.6600 -3.6191 -3.6191 -3.6016 -3.6016 -3.3963 -3.3963 -3.2834 -3.2834 -3.1423 -3.1423 -3.0795 -3.0795 -2.9215 -2.9215 -2.8396 -2.8396 -2.7725 -2.7725 -2.7115 -2.7115 -2.6442 -2.6442 -2.6208 -2.6208 -2.5659 -2.5659 -2.4809 -2.4809 -2.4511 -2.4511 -2.3808 -2.3808 -2.3384 -2.3384 -2.2797 -2.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9844 0.9844 0.9187 0.9187 0.1661 0.1661 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3463-0.5026 ( 12310 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1813 -18.1813 -17.9204 -17.9204 -17.8805 -17.8805 -17.8766 -17.8766 -17.8013 -17.8013 -17.7541 -17.7541 -15.7883 -15.7883 -15.7547 -15.7547 -4.3677 -4.3677 -4.1640 -4.1640 -4.0162 -4.0162 -3.9632 -3.9632 -3.7356 -3.7356 -3.6389 -3.6389 -3.5901 -3.5901 -3.5625 -3.5625 -3.3525 -3.3525 -3.3289 -3.3289 -3.2780 -3.2780 -2.9943 -2.9943 -2.9133 -2.9133 -2.8315 -2.8315 -2.7845 -2.7845 -2.7358 -2.7358 -2.6966 -2.6966 -2.6214 -2.6214 -2.5850 -2.5850 -2.5001 -2.5001 -2.4635 -2.4635 -2.4181 -2.4181 -2.3647 -2.3647 -2.3276 -2.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9219 0.9219 0.4480 0.4480 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3463-0.2513 ( 12319 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1952 -18.1952 -17.9024 -17.9024 -17.9016 -17.9016 -17.8756 -17.8756 -17.7821 -17.7821 -17.7583 -17.7583 -15.7860 -15.7860 -15.7518 -15.7518 -4.4672 -4.4672 -4.1776 -4.1776 -4.0125 -4.0125 -3.9258 -3.9258 -3.8036 -3.8036 -3.6600 -3.6600 -3.6191 -3.6191 -3.6016 -3.6016 -3.3963 -3.3963 -3.2834 -3.2834 -3.1423 -3.1423 -3.0795 -3.0795 -2.9215 -2.9215 -2.8396 -2.8396 -2.7725 -2.7725 -2.7115 -2.7115 -2.6442 -2.6442 -2.6208 -2.6208 -2.5659 -2.5659 -2.4809 -2.4809 -2.4511 -2.4511 -2.3808 -2.3808 -2.3384 -2.3384 -2.2797 -2.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9844 0.9844 0.9187 0.9187 0.1660 0.1660 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1658 0.0189 ( 12312 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.2069 -18.2069 -17.9271 -17.9271 -17.8842 -17.8842 -17.8615 -17.8615 -17.7838 -17.7838 -17.7523 -17.7523 -15.7831 -15.7831 -15.7494 -15.7494 -4.5370 -4.5370 -4.2449 -4.2449 -3.9915 -3.9915 -3.9584 -3.9584 -3.7784 -3.7784 -3.7420 -3.7420 -3.6034 -3.6034 -3.5212 -3.5212 -3.3482 -3.3482 -3.3232 -3.3232 -3.2260 -3.2260 -3.0902 -3.0902 -2.8490 -2.8490 -2.8359 -2.8359 -2.8143 -2.8143 -2.7077 -2.7077 -2.6376 -2.6376 -2.6353 -2.6353 -2.5228 -2.5228 -2.4569 -2.4569 -2.3993 -2.3993 -2.3722 -2.3722 -2.2994 -2.2994 -2.2228 -2.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9750 0.9750 0.9705 0.9705 0.0084 0.0084 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1658 0.2702 ( 12327 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1947 -18.1947 -17.9139 -17.9139 -17.9014 -17.9014 -17.8590 -17.8590 -17.7938 -17.7938 -17.7524 -17.7524 -15.7860 -15.7860 -15.7518 -15.7518 -4.4662 -4.4662 -4.2372 -4.2372 -3.9812 -3.9812 -3.9139 -3.9139 -3.7908 -3.7908 -3.6554 -3.6554 -3.5980 -3.5980 -3.4867 -3.4867 -3.4176 -3.4176 -3.3509 -3.3509 -3.2589 -3.2589 -3.0181 -3.0181 -2.8738 -2.8738 -2.8381 -2.8381 -2.7933 -2.7933 -2.7501 -2.7501 -2.6566 -2.6566 -2.6178 -2.6178 -2.5798 -2.5798 -2.5078 -2.5078 -2.4243 -2.4243 -2.3782 -2.3782 -2.3241 -2.3241 -2.2574 -2.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.9007 0.9007 0.3569 0.3569 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1658-0.4837 ( 12310 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1810 -18.1810 -17.9201 -17.9201 -17.8967 -17.8967 -17.8532 -17.8532 -17.8128 -17.8128 -17.7504 -17.7504 -15.7889 -15.7889 -15.7541 -15.7541 -4.3689 -4.3689 -4.2175 -4.2175 -4.0591 -4.0591 -3.8503 -3.8503 -3.7108 -3.7108 -3.6520 -3.6520 -3.5688 -3.5688 -3.5518 -3.5518 -3.3511 -3.3511 -3.3241 -3.3241 -3.2138 -3.2138 -3.1209 -3.1209 -2.9634 -2.9634 -2.9055 -2.9055 -2.7461 -2.7461 -2.7228 -2.7228 -2.6451 -2.6451 -2.6393 -2.6393 -2.5704 -2.5704 -2.4810 -2.4810 -2.4796 -2.4796 -2.4346 -2.4346 -2.3653 -2.3653 -2.2917 -2.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.9778 0.9778 0.2180 0.2180 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4292 0.0094 ( 12327 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1971 -18.1971 -17.9162 -17.9162 -17.8861 -17.8861 -17.8729 -17.8729 -17.7795 -17.7795 -17.7624 -17.7624 -15.7829 -15.7829 -15.7561 -15.7561 -4.5283 -4.5283 -4.2000 -4.2000 -4.0707 -4.0707 -3.8850 -3.8850 -3.7691 -3.7691 -3.6477 -3.6477 -3.5682 -3.5682 -3.4938 -3.4938 -3.4009 -3.4009 -3.2444 -3.2444 -3.1843 -3.1843 -3.0408 -3.0408 -2.8880 -2.8880 -2.8332 -2.8332 -2.7880 -2.7880 -2.7387 -2.7387 -2.6706 -2.6706 -2.6290 -2.6290 -2.5773 -2.5773 -2.4959 -2.4959 -2.4434 -2.4434 -2.4116 -2.4116 -2.3736 -2.3736 -2.3009 -2.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9537 0.9537 0.3167 0.3167 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4292 0.2607 ( 12316 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1858 -18.1858 -17.9071 -17.9071 -17.8986 -17.8986 -17.8699 -17.8699 -17.7867 -17.7867 -17.7648 -17.7648 -15.7867 -15.7867 -15.7583 -15.7583 -4.4440 -4.4440 -4.1407 -4.1407 -4.0319 -4.0319 -3.8826 -3.8826 -3.7689 -3.7689 -3.6575 -3.6575 -3.5521 -3.5521 -3.5276 -3.5276 -3.3753 -3.3753 -3.2454 -3.2454 -3.1793 -3.1793 -3.0600 -3.0600 -2.9543 -2.9543 -2.8350 -2.8350 -2.7840 -2.7840 -2.7605 -2.7605 -2.6979 -2.6979 -2.6526 -2.6526 -2.5626 -2.5626 -2.5463 -2.5463 -2.4617 -2.4617 -2.4367 -2.4367 -2.3888 -2.3888 -2.2901 -2.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9915 0.9915 0.1360 0.1360 0.0453 0.0453 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4292-0.4932 ( 12296 PWs) bands (ev): -74.4883 -74.4883 -41.4357 -41.4357 -41.1507 -41.1507 -41.1448 -41.1448 -18.1718 -18.1718 -17.9208 -17.9208 -17.8881 -17.8881 -17.8662 -17.8662 -17.8036 -17.8036 -17.7615 -17.7615 -15.7893 -15.7893 -15.7613 -15.7613 -4.3330 -4.3330 -4.1329 -4.1329 -3.9991 -3.9991 -3.8224 -3.8224 -3.7015 -3.7015 -3.6424 -3.6424 -3.5905 -3.5905 -3.5352 -3.5352 -3.4760 -3.4760 -3.2800 -3.2800 -3.1738 -3.1738 -3.0686 -3.0686 -2.9693 -2.9693 -2.9174 -2.9174 -2.7687 -2.7687 -2.7066 -2.7066 -2.6735 -2.6735 -2.6611 -2.6611 -2.6106 -2.6106 -2.5331 -2.5331 -2.5020 -2.5020 -2.4651 -2.4651 -2.3906 -2.3906 -2.3348 -2.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9982 0.9982 0.9955 0.9955 0.8419 0.8419 0.0176 0.0176 0.0018 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4292-0.2419 ( 12302 PWs) bands (ev): -74.4883 -74.4883 -41.4357 -41.4357 -41.1507 -41.1507 -41.1448 -41.1448 -18.1844 -18.1844 -17.9041 -17.9041 -17.9018 -17.9018 -17.8734 -17.8734 -17.7855 -17.7855 -17.7640 -17.7640 -15.7855 -15.7855 -15.7590 -15.7590 -4.4617 -4.4617 -4.1377 -4.1377 -3.9737 -3.9737 -3.9361 -3.9361 -3.7269 -3.7269 -3.6140 -3.6140 -3.5853 -3.5853 -3.5171 -3.5171 -3.4205 -3.4205 -3.3324 -3.3324 -3.1880 -3.1880 -3.0256 -3.0256 -2.9009 -2.9009 -2.8273 -2.8273 -2.7879 -2.7879 -2.7413 -2.7413 -2.6927 -2.6927 -2.6300 -2.6300 -2.6065 -2.6065 -2.5322 -2.5322 -2.4742 -2.4742 -2.4279 -2.4279 -2.3817 -2.3817 -2.3138 -2.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9569 0.9569 0.7985 0.7985 0.0165 0.0165 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3610 0.0377 ( 12324 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1508 -41.1508 -41.1448 -41.1448 -18.1864 -18.1864 -17.9060 -17.9060 -17.8983 -17.8983 -17.8699 -17.8699 -17.7858 -17.7858 -17.7664 -17.7664 -15.7805 -15.7805 -15.7648 -15.7648 -4.4870 -4.4870 -4.1999 -4.1999 -4.1059 -4.1059 -3.9519 -3.9519 -3.5976 -3.5976 -3.5868 -3.5868 -3.5209 -3.5209 -3.4895 -3.4895 -3.3924 -3.3924 -3.2013 -3.2013 -3.0426 -3.0426 -2.9691 -2.9691 -2.9559 -2.9559 -2.8393 -2.8393 -2.8359 -2.8359 -2.7701 -2.7701 -2.7236 -2.7236 -2.6825 -2.6825 -2.6223 -2.6223 -2.5359 -2.5359 -2.5142 -2.5142 -2.4128 -2.4128 -2.4099 -2.4099 -2.4014 -2.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9265 0.9265 0.0215 0.0215 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3610 0.2890 ( 12312 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1747 -18.1747 -17.9094 -17.9094 -17.8927 -17.8927 -17.8751 -17.8751 -17.7803 -17.7803 -17.7789 -17.7789 -15.7845 -15.7845 -15.7672 -15.7672 -4.4092 -4.4092 -4.1168 -4.1168 -4.0099 -4.0099 -3.9147 -3.9147 -3.6774 -3.6774 -3.5892 -3.5892 -3.5427 -3.5427 -3.5012 -3.5012 -3.3557 -3.3557 -3.2763 -3.2763 -3.1059 -3.1059 -3.0383 -3.0383 -2.9456 -2.9456 -2.9153 -2.9153 -2.8611 -2.8611 -2.7329 -2.7329 -2.6900 -2.6900 -2.6705 -2.6705 -2.6141 -2.6141 -2.5576 -2.5576 -2.5206 -2.5206 -2.4711 -2.4711 -2.4133 -2.4133 -2.3659 -2.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9977 0.9977 0.8731 0.8731 0.0978 0.0978 0.0071 0.0071 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3610-0.4649 ( 12304 PWs) bands (ev): -74.4883 -74.4883 -41.4358 -41.4358 -41.1507 -41.1507 -41.1448 -41.1448 -18.1617 -18.1617 -17.9249 -17.9249 -17.8759 -17.8759 -17.8749 -17.8749 -17.7987 -17.7987 -17.7735 -17.7735 -15.7884 -15.7884 -15.7697 -15.7697 -4.2992 -4.2992 -3.9968 -3.9968 -3.9778 -3.9778 -3.7583 -3.7583 -3.7462 -3.7462 -3.6405 -3.6405 -3.5822 -3.5822 -3.5424 -3.5424 -3.4783 -3.4783 -3.2197 -3.2197 -3.1568 -3.1568 -3.1509 -3.1509 -2.9387 -2.9387 -2.9296 -2.9296 -2.9114 -2.9114 -2.7056 -2.7056 -2.6654 -2.6654 -2.6152 -2.6152 -2.5972 -2.5972 -2.5701 -2.5701 -2.5498 -2.5498 -2.4601 -2.4601 -2.4542 -2.4542 -2.3953 -2.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9967 0.9967 0.8821 0.8821 0.6664 0.6664 0.2136 0.2136 0.0575 0.0575 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 the Fermi energy is -2.5878 ev ! total energy = -378.84203844 Ry Harris-Foulkes estimate = -378.84203845 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -285.47248679 Ry hartree contribution = 157.72251066 Ry xc contribution = -76.68060963 Ry ewald contribution = -174.40993017 Ry smearing contrib. (-TS) = -0.00152252 Ry convergence has been achieved in 41 iterations Writing output data file MgxBrO3x2.save init_run : 3.42s CPU 3.53s WALL ( 1 calls) electrons : 394.77s CPU 399.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.07s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 335.96s CPU 340.37s WALL ( 41 calls) sum_band : 56.63s CPU 57.31s WALL ( 41 calls) v_of_rho : 0.47s CPU 0.48s WALL ( 42 calls) v_h : 0.03s CPU 0.04s WALL ( 42 calls) v_xc : 0.44s CPU 0.44s WALL ( 42 calls) newd : 0.96s CPU 0.98s WALL ( 42 calls) mix_rho : 0.42s CPU 0.42s WALL ( 41 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.68s WALL ( 2988 calls) cegterg : 331.05s CPU 334.48s WALL ( 1476 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.22s WALL ( 1476 calls) addusdens : 0.94s CPU 0.94s WALL ( 41 calls) Called by *egterg: h_psi : 231.09s CPU 234.27s WALL ( 4436 calls) s_psi : 4.42s CPU 4.45s WALL ( 4436 calls) g_psi : 0.32s CPU 0.30s WALL ( 2924 calls) cdiaghg : 65.44s CPU 65.74s WALL ( 4400 calls) cegterg:over : 10.55s CPU 10.58s WALL ( 2924 calls) cegterg:upda : 6.88s CPU 6.85s WALL ( 2924 calls) cegterg:last : 4.12s CPU 4.08s WALL ( 1559 calls) cdiaghg:chol : 2.61s CPU 2.62s WALL ( 4400 calls) cdiaghg:inve : 1.62s CPU 1.64s WALL ( 4400 calls) cdiaghg:para : 3.90s CPU 4.14s WALL ( 8800 calls) Called by h_psi: h_psi:vloc : 217.62s CPU 220.55s WALL ( 4436 calls) h_psi:vnl : 12.89s CPU 13.08s WALL ( 4436 calls) add_vuspsi : 4.99s CPU 5.05s WALL ( 4436 calls) General routines calbec : 10.97s CPU 11.25s WALL ( 5912 calls) fft : 1.36s CPU 1.31s WALL ( 1286 calls) ffts : 0.13s CPU 0.15s WALL ( 332 calls) fftw : 254.65s CPU 257.73s WALL ( 1189704 calls) interpolate : 0.50s CPU 0.50s WALL ( 332 calls) Parallel routines fft_scatter : 182.78s CPU 184.72s WALL ( 1191322 calls) PWSCF : 6m47.75s CPU 6m57.90s WALL This run was terminated on: 4:21:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=