Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:37 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 22 6 3417 888 144 Max 54 23 7 3430 915 153 Sum 1941 797 241 123379 32505 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.3425 a.u. unit-cell volume = 748.7122 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 7.342549 celldm(2)= 1.000000 celldm(3)= 1.891360 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.891360 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528720 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Bi 15.00 208.98040 Bi( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1762400), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1762400), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1762400), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1762400), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1762400), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1762400), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1762400), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1762400), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1762400), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1762400), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 123379 G-vectors FFT dimensions: ( 50, 50, 96) Smooth grid: 32505 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 252, 68) NL pseudopotentials 0.32 Mb ( 126, 164) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.03 Mb ( 3428) G-vector shells 0.01 Mb ( 1636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 252, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 55.99827, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.0 secs total energy = -442.92358628 Ry Harris-Foulkes estimate = -444.11187424 Ry estimated scf accuracy < 1.53000249 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.4 total cpu time spent up to now is 9.3 secs total energy = -442.21615522 Ry Harris-Foulkes estimate = -444.93442990 Ry estimated scf accuracy < 8.06639212 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.6 secs total energy = -443.66133967 Ry Harris-Foulkes estimate = -443.97142133 Ry estimated scf accuracy < 1.10193810 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 14.9 secs total energy = -443.78438012 Ry Harris-Foulkes estimate = -443.79685779 Ry estimated scf accuracy < 0.04403654 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17.8 secs total energy = -443.79158299 Ry Harris-Foulkes estimate = -443.79233784 Ry estimated scf accuracy < 0.00226459 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 3.5 total cpu time spent up to now is 20.8 secs total energy = -443.79193238 Ry Harris-Foulkes estimate = -443.79205578 Ry estimated scf accuracy < 0.00030817 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 2.7 total cpu time spent up to now is 23.6 secs total energy = -443.79200653 Ry Harris-Foulkes estimate = -443.79202035 Ry estimated scf accuracy < 0.00004593 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-08, avg # of iterations = 2.5 total cpu time spent up to now is 26.0 secs total energy = -443.79200843 Ry Harris-Foulkes estimate = -443.79201120 Ry estimated scf accuracy < 0.00000851 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.5 total cpu time spent up to now is 28.4 secs total energy = -443.79200967 Ry Harris-Foulkes estimate = -443.79200980 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 3.6 total cpu time spent up to now is 32.2 secs total energy = -443.79200990 Ry Harris-Foulkes estimate = -443.79200993 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.8 total cpu time spent up to now is 34.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4043 PWs) bands (ev): -15.3467 -15.3467 -15.3138 -15.3138 -15.3057 -15.3057 -15.2898 -15.2898 -12.5290 -12.5290 -12.3711 -12.3711 -12.3374 -12.3374 -12.3261 -12.3261 -12.3243 -12.3243 -12.2755 -12.2755 -10.5751 -10.5751 -7.9547 -7.9547 -5.7927 -5.7927 -5.4568 -5.4568 -1.2484 -1.2484 1.3003 1.3003 3.1133 3.1133 3.5654 3.5654 5.9793 5.9793 5.9914 5.9914 6.2213 6.2213 6.4541 6.4541 6.5209 6.5209 6.5392 6.5392 6.8112 6.8112 6.9174 6.9174 7.0114 7.0114 7.1946 7.1946 10.6895 10.6895 10.9599 10.9599 13.1545 13.1545 14.0681 14.0681 14.4766 14.4766 15.3270 15.9468 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 0.0000 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 0.1762 ( 4042 PWs) bands (ev): -15.3468 -15.3468 -15.3137 -15.3137 -15.3057 -15.3057 -15.2899 -15.2899 -12.5290 -12.5290 -12.3710 -12.3710 -12.3375 -12.3375 -12.3259 -12.3259 -12.3243 -12.3243 -12.2757 -12.2757 -10.5720 -10.5720 -7.9547 -7.9547 -5.9473 -5.9473 -5.2970 -5.2970 -1.1572 -1.1572 1.1058 1.1058 3.1364 3.1364 3.5884 3.5884 5.7831 5.7831 5.8129 5.8129 6.1841 6.1841 6.2212 6.2212 6.5138 6.5138 6.6519 6.6519 7.0240 7.0240 7.1426 7.1426 7.3478 7.3478 7.5149 7.5149 10.3517 10.3517 10.5763 10.5763 12.9555 12.9555 14.0944 14.0944 14.3367 14.3367 15.5728 15.5728 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 0.0000 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 0.1667-0.0000 ( 4062 PWs) bands (ev): -15.3470 -15.3470 -15.3116 -15.3116 -15.3035 -15.3035 -15.2941 -15.2941 -12.5320 -12.5320 -12.3680 -12.3680 -12.3503 -12.3503 -12.3287 -12.3287 -12.3190 -12.3190 -12.2942 -12.2942 -10.3660 -10.3660 -8.0799 -8.0799 -5.7054 -5.7054 -5.3931 -5.3931 -1.3905 -1.3905 0.8686 0.8686 3.2464 3.2464 3.6901 3.6901 5.2529 5.2529 5.7645 5.7645 5.9909 5.9909 6.2143 6.2143 6.4510 6.4510 6.5712 6.5712 6.8575 6.8575 7.2885 7.2885 7.3801 7.3801 7.4063 7.4063 11.1193 11.1193 11.3184 11.3184 13.1411 13.1411 13.6952 13.6953 14.0495 14.0495 15.1849 15.1849 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 0.0000 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 0.1667 0.1762 ( 4067 PWs) bands (ev): -15.3469 -15.3469 -15.3115 -15.3115 -15.3035 -15.3035 -15.2941 -15.2941 -12.5320 -12.5320 -12.3678 -12.3678 -12.3504 -12.3504 -12.3288 -12.3288 -12.3189 -12.3189 -12.2942 -12.2942 -10.3629 -10.3629 -8.0799 -8.0799 -5.8391 -5.8391 -5.2623 -5.2623 -1.2846 -1.2846 0.6884 0.6884 3.2413 3.2413 3.6957 3.6957 5.3642 5.3642 5.7582 5.7582 5.9529 5.9529 6.0893 6.0893 6.4620 6.4620 6.6386 6.6386 7.0019 7.0019 7.1154 7.1154 7.4817 7.4817 7.6103 7.6103 10.9010 10.9010 11.1194 11.1194 13.0471 13.0471 13.7934 13.7934 13.9577 13.9577 15.0276 15.0276 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 0.0000 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 0.3333-0.0000 ( 4064 PWs) bands (ev): -15.3407 -15.3407 -15.3094 -15.3094 -15.3067 -15.3067 -15.3005 -15.3005 -12.5224 -12.5224 -12.4211 -12.4211 -12.3566 -12.3566 -12.3416 -12.3416 -12.3003 -12.3003 -12.2939 -12.2939 -9.8229 -9.8229 -8.4804 -8.4804 -5.4970 -5.4970 -5.2863 -5.2863 -1.4839 -1.4839 -0.1276 -0.1276 3.5205 3.5205 4.0754 4.0754 4.4893 4.4893 5.2704 5.2704 5.5337 5.5337 5.7404 5.7404 6.6037 6.6037 6.7506 6.7506 6.9298 6.9298 7.3498 7.3498 7.7177 7.7177 7.8127 7.8127 11.3686 11.3686 11.9531 11.9531 13.1525 13.1525 13.6390 13.6390 13.8786 13.8786 14.4164 14.4164 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 0.0000 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 0.3333 0.1762 ( 4068 PWs) bands (ev): -15.3406 -15.3406 -15.3093 -15.3093 -15.3067 -15.3067 -15.3005 -15.3005 -12.5223 -12.5223 -12.4209 -12.4209 -12.3568 -12.3568 -12.3420 -12.3420 -12.3001 -12.3001 -12.2935 -12.2935 -9.8202 -9.8202 -8.4800 -8.4800 -5.5748 -5.5748 -5.2244 -5.2244 -1.3878 -1.3878 -0.2326 -0.2326 3.5531 3.5531 4.1197 4.1197 4.6898 4.6898 5.1307 5.1307 5.3537 5.3537 5.6766 5.6766 6.5868 6.5868 6.9595 6.9595 7.0601 7.0601 7.2975 7.2975 7.4966 7.4966 7.8938 7.8938 11.4455 11.4455 11.7804 11.7804 13.1359 13.1359 13.5588 13.5588 13.7932 13.7932 14.2146 14.2146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4052 PWs) bands (ev): -15.3255 -15.3255 -15.3255 -15.3255 -15.3037 -15.3037 -15.3037 -15.3037 -12.4849 -12.4849 -12.4849 -12.4849 -12.3503 -12.3503 -12.3503 -12.3503 -12.2910 -12.2910 -12.2910 -12.2910 -9.1219 -9.1219 -9.1219 -9.1219 -5.3103 -5.3103 -5.3103 -5.3103 -1.0614 -1.0614 -1.0614 -1.0614 3.8397 3.8397 3.8397 3.8397 4.7976 4.7976 4.7976 4.7976 5.3845 5.3845 5.3845 5.3845 6.9041 6.9041 6.9041 6.9041 7.0164 7.0164 7.0164 7.0164 7.8648 7.8648 7.8648 7.8648 11.6812 11.6812 11.6812 11.6812 13.3992 13.3992 13.3992 13.3992 14.2560 14.2560 14.2560 14.2560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1762 ( 4058 PWs) bands (ev): -15.3254 -15.3254 -15.3254 -15.3254 -15.3038 -15.3038 -15.3038 -15.3038 -12.4847 -12.4847 -12.4847 -12.4847 -12.3506 -12.3506 -12.3506 -12.3506 -12.2907 -12.2907 -12.2907 -12.2907 -9.1203 -9.1203 -9.1203 -9.1203 -5.3195 -5.3195 -5.3195 -5.3195 -1.0507 -1.0507 -1.0507 -1.0507 4.0298 4.0298 4.0298 4.0298 4.7733 4.7733 4.7733 4.7733 5.0912 5.0912 5.0912 5.0912 6.8875 6.8875 6.8875 6.8875 7.1743 7.1743 7.1743 7.1743 7.8636 7.8636 7.8636 7.8636 11.6148 11.6148 11.6148 11.6148 13.3249 13.3249 13.3249 13.3249 14.1012 14.1012 14.1012 14.1012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4065 PWs) bands (ev): -15.3493 -15.3493 -15.3076 -15.3076 -15.3069 -15.3069 -15.2921 -15.2921 -12.5392 -12.5392 -12.3790 -12.3790 -12.3511 -12.3511 -12.3248 -12.3248 -12.3186 -12.3186 -12.2992 -12.2992 -10.1751 -10.1751 -8.1702 -8.1702 -5.6260 -5.6260 -5.3374 -5.3374 -1.5138 -1.5138 0.5226 0.5226 3.1050 3.1050 3.9842 3.9842 5.0195 5.0195 5.2235 5.2235 5.9281 5.9281 6.0297 6.0297 6.2197 6.2197 6.7738 6.7738 7.0423 7.0423 7.4000 7.4000 7.5365 7.5365 7.5746 7.5746 11.0774 11.0774 11.7035 11.7035 13.0397 13.0397 13.8450 13.8450 14.0766 14.0766 14.7134 14.7134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1762 ( 4074 PWs) bands (ev): -15.3493 -15.3493 -15.3076 -15.3076 -15.3070 -15.3070 -15.2920 -15.2920 -12.5391 -12.5391 -12.3793 -12.3793 -12.3510 -12.3510 -12.3250 -12.3250 -12.3186 -12.3186 -12.2989 -12.2989 -10.1721 -10.1721 -8.1702 -8.1702 -5.7403 -5.7403 -5.2312 -5.2312 -1.4111 -1.4111 0.3697 0.3697 3.1201 3.1201 4.0365 4.0365 4.8588 4.8588 5.3360 5.3360 5.5866 5.5866 6.4138 6.4138 6.6293 6.6293 6.8009 6.8009 6.9598 6.9598 7.1505 7.1505 7.4526 7.4526 7.6293 7.6293 10.9335 10.9335 11.6332 11.6332 13.0028 13.0028 13.6622 13.6622 14.0950 14.0950 14.5763 14.5763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4079 PWs) bands (ev): -15.3478 -15.3478 -15.3166 -15.3166 -15.3016 -15.3016 -15.2906 -15.2906 -12.5389 -12.5389 -12.4331 -12.4331 -12.3433 -12.3433 -12.3303 -12.3303 -12.3014 -12.3014 -12.2953 -12.2953 -9.6752 -9.6752 -8.4857 -8.4857 -5.4383 -5.4383 -5.2465 -5.2465 -1.5927 -1.5927 -0.3390 -0.3390 3.0651 3.0651 4.0757 4.0757 4.5589 4.5589 5.0208 5.0208 5.6220 5.6220 6.0699 6.0699 6.4615 6.4615 6.7505 6.7505 7.0287 7.0287 7.2864 7.2864 7.5051 7.5051 7.5985 7.5985 11.2790 11.2790 12.0911 12.0911 13.3561 13.3561 13.7392 13.7392 14.0539 14.0539 14.5402 14.5402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1762 ( 4075 PWs) bands (ev): -15.3478 -15.3478 -15.3167 -15.3167 -15.3016 -15.3016 -15.2906 -15.2906 -12.5387 -12.5387 -12.4335 -12.4335 -12.3434 -12.3434 -12.3304 -12.3304 -12.3014 -12.3014 -12.2950 -12.2950 -9.6727 -9.6727 -8.4854 -8.4854 -5.5023 -5.5023 -5.1967 -5.1967 -1.5206 -1.5206 -0.4263 -0.4263 3.1752 3.1752 4.1471 4.1471 4.5809 4.5809 4.9180 4.9180 5.3635 5.3635 6.2953 6.2953 6.4916 6.4916 6.7801 6.7801 7.0592 7.0592 7.1265 7.1265 7.5380 7.5380 7.6239 7.6239 11.0793 11.0793 12.1077 12.1077 13.1424 13.1424 13.6142 13.6142 14.1599 14.1599 14.5290 14.5290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4088 PWs) bands (ev): -15.3431 -15.3431 -15.3243 -15.3243 -15.2965 -15.2965 -15.2936 -15.2936 -12.5282 -12.5282 -12.4678 -12.4678 -12.3381 -12.3381 -12.3355 -12.3355 -12.2951 -12.2951 -12.2894 -12.2894 -9.0516 -9.0516 -9.0259 -9.0259 -5.2735 -5.2735 -5.2693 -5.2693 -1.1965 -1.1965 -1.1932 -1.1932 3.2035 3.2035 3.5301 3.5301 4.9771 4.9771 4.9909 4.9909 5.6321 5.6321 5.8456 5.8456 6.8141 6.8141 6.8173 6.8173 6.9542 6.9542 6.9657 6.9657 7.3658 7.3658 7.4406 7.4406 11.5751 11.5751 12.0639 12.0639 13.4663 13.4663 13.5944 13.5944 14.1329 14.1329 14.9132 14.9132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1762 ( 4066 PWs) bands (ev): -15.3430 -15.3430 -15.3243 -15.3243 -15.2965 -15.2965 -15.2936 -15.2936 -12.5278 -12.5278 -12.4683 -12.4683 -12.3383 -12.3383 -12.3357 -12.3357 -12.2944 -12.2944 -12.2896 -12.2896 -9.0503 -9.0503 -9.0244 -9.0244 -5.2799 -5.2799 -5.2760 -5.2760 -1.1989 -1.1989 -1.1956 -1.1956 3.3609 3.3609 3.6942 3.6942 4.8018 4.8018 4.8201 4.8201 5.6983 5.6983 5.8850 5.8850 6.4515 6.4515 6.5506 6.5506 7.0765 7.0765 7.0961 7.0961 7.5529 7.5529 7.6258 7.6258 11.3509 11.3509 11.8760 11.8760 13.4379 13.4379 13.4837 13.4837 14.2476 14.2476 14.9086 14.9086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4091 PWs) bands (ev): -15.3525 -15.3525 -15.3288 -15.3288 -15.2930 -15.2930 -15.2822 -15.2822 -12.5495 -12.5495 -12.4726 -12.4726 -12.3304 -12.3304 -12.3128 -12.3128 -12.2946 -12.2946 -12.2919 -12.2919 -9.2965 -9.2965 -8.5743 -8.5743 -5.3046 -5.3046 -5.1817 -5.1817 -1.7330 -1.7330 -0.9294 -0.9294 2.9025 2.9025 3.9279 3.9279 4.1637 4.1637 4.7971 4.7971 5.8353 5.8353 6.2418 6.2418 6.3938 6.3938 6.9138 6.9138 6.9546 6.9546 7.0220 7.0220 7.0914 7.0914 7.4229 7.4229 11.3749 11.3749 12.1522 12.1522 13.4721 13.4721 13.8014 13.8014 14.5020 14.5020 14.9067 14.9067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1762 ( 4082 PWs) bands (ev): -15.3525 -15.3525 -15.3289 -15.3289 -15.2930 -15.2930 -15.2821 -15.2821 -12.5492 -12.5492 -12.4731 -12.4731 -12.3303 -12.3303 -12.3125 -12.3125 -12.2949 -12.2949 -12.2919 -12.2919 -9.2947 -9.2947 -8.5741 -8.5741 -5.3361 -5.3361 -5.1574 -5.1574 -1.7091 -1.7091 -0.9822 -0.9822 3.0159 3.0159 3.7608 3.7608 4.3612 4.3612 5.1682 5.1682 5.5395 5.5395 6.3008 6.3008 6.3837 6.3837 6.6404 6.6404 6.8267 6.8267 7.0734 7.0734 7.1179 7.1179 7.4137 7.4137 11.0408 11.0408 12.2915 12.2915 13.3519 13.3519 13.9535 13.9535 14.6308 14.6308 14.8685 14.8685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4080 PWs) bands (ev): -15.3511 -15.3511 -15.3362 -15.3362 -15.2882 -15.2882 -15.2816 -15.2816 -12.5449 -12.5449 -12.4977 -12.4977 -12.3273 -12.3273 -12.3120 -12.3120 -12.2897 -12.2897 -12.2832 -12.2832 -8.8738 -8.8738 -8.8498 -8.8498 -5.1959 -5.1959 -5.1916 -5.1916 -1.5329 -1.5329 -1.5220 -1.5220 3.0920 3.0920 3.4143 3.4143 4.5717 4.5717 4.6289 4.6289 5.5599 5.5599 5.8006 5.8006 6.8447 6.8447 6.8611 6.8611 6.9067 6.9067 6.9396 6.9396 7.2057 7.2057 7.2250 7.2250 11.5443 11.5443 11.9604 11.9604 13.6942 13.6942 13.7107 13.7107 14.6097 14.6097 15.1227 15.1227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1762 ( 4094 PWs) bands (ev): -15.3511 -15.3511 -15.3363 -15.3363 -15.2881 -15.2881 -15.2815 -15.2815 -12.5447 -12.5447 -12.4982 -12.4982 -12.3270 -12.3270 -12.3115 -12.3115 -12.2897 -12.2897 -12.2838 -12.2838 -8.8731 -8.8731 -8.8490 -8.8490 -5.1963 -5.1963 -5.1923 -5.1923 -1.5525 -1.5525 -1.5414 -1.5414 3.1348 3.1348 3.4104 3.4104 4.7870 4.7870 4.7905 4.7905 5.9313 5.9313 6.1083 6.1083 6.2102 6.2102 6.2630 6.2630 6.9456 6.9456 6.9672 6.9672 7.1183 7.1183 7.1376 7.1376 11.4908 11.4908 11.9674 11.9674 13.6626 13.6626 13.9447 13.9447 14.7450 14.7450 15.0760 15.0760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4072 PWs) bands (ev): -15.3471 -15.3471 -15.3471 -15.3471 -15.2816 -15.2816 -15.2816 -15.2816 -12.5309 -12.5309 -12.5309 -12.5309 -12.3181 -12.3181 -12.3181 -12.3181 -12.2780 -12.2780 -12.2780 -12.2780 -8.7670 -8.7670 -8.7670 -8.7670 -5.1556 -5.1556 -5.1556 -5.1556 -1.7191 -1.7191 -1.7191 -1.7191 3.4431 3.4431 3.4431 3.4431 4.6093 4.6093 4.6093 4.6093 4.8229 4.8229 4.8229 4.8229 6.9849 6.9849 6.9849 6.9849 7.1994 7.1994 7.1994 7.1994 7.2239 7.2239 7.2239 7.2239 11.5801 11.5801 11.5801 11.5801 13.7893 13.7893 13.7893 13.7893 14.9387 14.9387 14.9387 14.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1762 ( 4100 PWs) bands (ev): -15.3472 -15.3472 -15.3472 -15.3472 -15.2814 -15.2814 -15.2814 -15.2814 -12.5311 -12.5311 -12.5311 -12.5311 -12.3175 -12.3175 -12.3175 -12.3175 -12.2785 -12.2785 -12.2785 -12.2785 -8.7667 -8.7667 -8.7667 -8.7667 -5.1526 -5.1526 -5.1526 -5.1526 -1.7436 -1.7436 -1.7436 -1.7436 3.2923 3.2923 3.2923 3.2923 4.9290 4.9290 4.9290 4.9290 5.3672 5.3672 5.3672 5.3672 6.4592 6.4592 6.4592 6.4592 6.7489 6.7489 6.7489 6.7489 7.2069 7.2069 7.2069 7.2069 11.8294 11.8294 11.8294 11.8294 13.9437 13.9437 13.9437 13.9437 14.8678 14.8678 14.8678 14.8678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1154 ev ! total energy = -443.79200991 Ry Harris-Foulkes estimate = -443.79200992 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.00582207 Ry hartree contribution = 120.56323712 Ry xc contribution = -101.22911835 Ry ewald contribution = -291.12030661 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiClO.save init_run : 1.05s CPU 1.14s WALL ( 1 calls) electrons : 30.69s CPU 31.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.66s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 24.22s CPU 24.75s WALL ( 11 calls) sum_band : 5.05s CPU 5.10s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.06s WALL ( 12 calls) newd : 1.37s CPU 1.42s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 460 calls) cegterg : 23.12s CPU 23.53s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.01s WALL ( 220 calls) addusdens : 1.15s CPU 1.15s WALL ( 11 calls) Called by *egterg: h_psi : 13.70s CPU 13.99s WALL ( 879 calls) s_psi : 1.11s CPU 1.12s WALL ( 879 calls) g_psi : 0.02s CPU 0.03s WALL ( 639 calls) cdiaghg : 6.30s CPU 6.43s WALL ( 859 calls) cegterg:over : 0.84s CPU 0.86s WALL ( 639 calls) cegterg:upda : 0.72s CPU 0.68s WALL ( 639 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 220 calls) cdiaghg:chol : 0.39s CPU 0.38s WALL ( 859 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 859 calls) cdiaghg:para : 0.38s CPU 0.42s WALL ( 1718 calls) Called by h_psi: h_psi:vloc : 11.10s CPU 11.37s WALL ( 879 calls) h_psi:vnl : 2.55s CPU 2.57s WALL ( 879 calls) add_vuspsi : 1.33s CPU 1.33s WALL ( 879 calls) General routines calbec : 1.64s CPU 1.66s WALL ( 1099 calls) fft : 0.14s CPU 0.13s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 12.09s CPU 12.42s WALL ( 185252 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 5.03s CPU 5.19s WALL ( 185700 calls) PWSCF : 34.88s CPU 36.46s WALL This run was terminated on: 14:24:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=