Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:51 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 33 27 8 1893 1399 230 Max 34 28 9 1904 1416 237 Sum 1205 983 295 68265 50579 8365 bravais-lattice index = 14 lattice parameter (alat) = 8.7409 a.u. unit-cell volume = 1060.2289 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.740877 celldm(2)= 1.000000 celldm(3)= 1.952931 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.582376 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.582376 0.812920 0.000000 ) a(3) = ( 0.000000 0.000000 1.952931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.716400 -0.000000 ) b(2) = ( 0.000000 1.230134 -0.000000 ) b(3) = ( 0.000000 0.000000 0.512051 ) PseudoPot. # 1 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1706836), wk = 0.0136054 k( 3) = ( 0.0000000 0.1757334 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1757334 0.1706836), wk = 0.0136054 k( 5) = ( 0.0000000 0.3514667 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3514667 0.1706836), wk = 0.0136054 k( 7) = ( 0.0000000 0.5272001 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.5272001 0.1706836), wk = 0.0136054 k( 9) = ( 0.1428571 0.1023428 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1023428 0.1706836), wk = 0.0136054 k( 11) = ( 0.1428571 0.2780762 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2780762 0.1706836), wk = 0.0136054 k( 13) = ( 0.1428571 0.4538096 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.4538096 0.1706836), wk = 0.0136054 k( 15) = ( 0.1428571 0.6295429 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.6295429 0.1706836), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4248573 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4248573 0.1706836), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2491239 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2491239 0.1706836), wk = 0.0136054 k( 21) = ( 0.1428571 -0.0733905 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0733905 0.1706836), wk = 0.0136054 k( 23) = ( 0.2857143 0.2046857 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.2046857 0.1706836), wk = 0.0136054 k( 25) = ( 0.2857143 0.3804190 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.3804190 0.1706836), wk = 0.0136054 k( 27) = ( 0.2857143 0.5561524 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.5561524 0.1706836), wk = 0.0136054 k( 29) = ( 0.2857143 0.7318858 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.7318858 0.1706836), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3225145 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3225145 0.1706836), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1467811 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1467811 0.1706836), wk = 0.0136054 k( 35) = ( 0.2857143 0.0289523 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 0.0289523 0.1706836), wk = 0.0136054 k( 37) = ( 0.4285714 0.3070285 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.3070285 0.1706836), wk = 0.0136054 k( 39) = ( 0.4285714 0.4827618 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.4827618 0.1706836), wk = 0.0136054 k( 41) = ( 0.4285714 0.6584952 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.6584952 0.1706836), wk = 0.0136054 k( 43) = ( 0.4285714 0.8342286 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.8342286 0.1706836), wk = 0.0136054 k( 45) = ( 0.4285714 -0.2201716 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.2201716 0.1706836), wk = 0.0136054 k( 47) = ( 0.4285714 -0.0444383 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.0444383 0.1706836), wk = 0.0136054 k( 49) = ( 0.4285714 0.1312951 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.1312951 0.1706836), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1757334 0.1706836), wk = 0.0136054 k( 52) = ( 0.0000000 -0.3514667 0.1706836), wk = 0.0136054 k( 53) = ( 0.0000000 -0.5272001 0.1706836), wk = 0.0136054 k( 54) = ( -0.1428571 -0.1023428 0.1706836), wk = 0.0136054 k( 55) = ( -0.1428571 -0.2780762 0.1706836), wk = 0.0136054 k( 56) = ( -0.1428571 -0.4538096 0.1706836), wk = 0.0136054 k( 57) = ( -0.1428571 -0.6295429 0.1706836), wk = 0.0136054 k( 58) = ( -0.1428571 0.4248573 0.1706836), wk = 0.0136054 k( 59) = ( -0.1428571 0.2491239 0.1706836), wk = 0.0136054 k( 60) = ( -0.1428571 0.0733905 0.1706836), wk = 0.0136054 k( 61) = ( -0.2857143 -0.2046857 0.1706836), wk = 0.0136054 k( 62) = ( -0.2857143 -0.3804190 0.1706836), wk = 0.0136054 k( 63) = ( -0.2857143 -0.5561524 0.1706836), wk = 0.0136054 k( 64) = ( -0.2857143 -0.7318858 0.1706836), wk = 0.0136054 k( 65) = ( -0.2857143 0.3225145 0.1706836), wk = 0.0136054 k( 66) = ( -0.2857143 0.1467811 0.1706836), wk = 0.0136054 k( 67) = ( -0.2857143 -0.0289523 0.1706836), wk = 0.0136054 k( 68) = ( -0.4285714 -0.3070285 0.1706836), wk = 0.0136054 k( 69) = ( -0.4285714 -0.4827618 0.1706836), wk = 0.0136054 k( 70) = ( -0.4285714 -0.6584952 0.1706836), wk = 0.0136054 k( 71) = ( -0.4285714 -0.8342286 0.1706836), wk = 0.0136054 k( 72) = ( -0.4285714 0.2201716 0.1706836), wk = 0.0136054 k( 73) = ( -0.4285714 0.0444383 0.1706836), wk = 0.0136054 k( 74) = ( -0.4285714 -0.1312951 0.1706836), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 9) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 23) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 25) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 31) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 37) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 39) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 43) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 45) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 49) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 55) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 56) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 57) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 58) = ( -0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 59) = ( -0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 60) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 61) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 62) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 63) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 64) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( -0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 67) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 69) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 70) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 72) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 73) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 74) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 Dense grid: 68265 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 50579 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 404, 36) NL pseudopotentials 0.17 Mb ( 202, 56) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1898) G-vector shells 0.01 Mb ( 966) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 404, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.06 Mb ( 56, 2, 36) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 27.99990, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 24.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 4.4 total cpu time spent up to now is 15.3 secs total energy = -119.29899386 Ry Harris-Foulkes estimate = -119.33645992 Ry estimated scf accuracy < 0.07654318 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -119.30631472 Ry Harris-Foulkes estimate = -119.30697224 Ry estimated scf accuracy < 0.00207964 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 5.1 total cpu time spent up to now is 28.2 secs total energy = -119.30667154 Ry Harris-Foulkes estimate = -119.30680695 Ry estimated scf accuracy < 0.00026649 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 2.1 total cpu time spent up to now is 34.1 secs total energy = -119.30674144 Ry Harris-Foulkes estimate = -119.30675138 Ry estimated scf accuracy < 0.00002773 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -119.30674733 Ry Harris-Foulkes estimate = -119.30674745 Ry estimated scf accuracy < 0.00000081 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.7 secs total energy = -119.30674743 Ry Harris-Foulkes estimate = -119.30674781 Ry estimated scf accuracy < 0.00000099 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 50.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6295 PWs) bands (ev): -15.2115 -15.2115 -14.7713 -14.7713 -12.9353 -12.9353 -12.0545 -12.0545 -4.5714 -4.5714 -3.1348 -3.1348 -1.8585 -1.8585 -1.8061 -1.8061 -1.3756 -1.3756 -1.2350 -1.2350 -0.6949 -0.6949 -0.1835 -0.1835 0.2754 0.2754 0.5230 0.5230 1.7076 1.7076 2.9342 2.9342 5.8451 5.8451 6.7524 6.7524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1707 ( 6280 PWs) bands (ev): -15.1228 -15.1228 -14.9085 -14.9085 -12.6966 -12.6966 -12.2629 -12.2629 -4.2676 -4.2676 -3.5830 -3.5830 -1.7731 -1.7731 -1.6979 -1.6979 -1.3878 -1.3878 -1.1983 -1.1983 -0.6309 -0.6309 -0.1641 -0.1641 0.1616 0.1616 0.3868 0.3868 1.9912 1.9912 2.5782 2.5782 6.1472 6.1472 6.6245 6.6245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1757-0.0000 ( 6324 PWs) bands (ev): -15.1684 -15.1684 -14.7681 -14.7681 -12.8933 -12.8933 -12.1018 -12.1018 -4.5545 -4.5545 -3.3226 -3.3226 -2.0077 -2.0077 -1.8882 -1.8882 -1.5627 -1.5627 -1.3534 -1.3534 -0.5498 -0.5498 -0.1768 -0.1768 0.2501 0.2501 0.4414 0.4414 1.8244 1.8244 2.8652 2.8652 6.2365 6.2365 7.1625 7.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1757 0.1707 ( 6320 PWs) bands (ev): -15.0862 -15.0862 -14.8905 -14.8905 -12.6800 -12.6800 -12.2893 -12.2893 -4.2864 -4.2864 -3.6881 -3.6881 -1.9528 -1.9528 -1.8027 -1.8027 -1.5116 -1.5116 -1.3821 -1.3821 -0.5679 -0.5679 -0.1396 -0.1396 0.1632 0.1632 0.3260 0.3260 2.1240 2.1240 2.6394 2.6394 6.4436 6.4436 6.9164 6.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3515-0.0000 ( 6335 PWs) bands (ev): -15.0566 -15.0566 -14.7734 -14.7734 -12.7763 -12.7763 -12.2324 -12.2324 -4.5175 -4.5175 -3.7723 -3.7723 -2.1905 -2.1905 -2.0391 -2.0391 -1.7232 -1.7232 -1.5003 -1.5003 -0.5697 -0.5697 -0.2801 -0.2801 -0.0221 -0.0221 0.2391 0.2391 2.2765 2.2765 2.8438 2.8438 7.0666 7.0666 7.7606 7.7606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3515 0.1707 ( 6335 PWs) bands (ev): -14.9950 -14.9950 -14.8550 -14.8550 -12.6329 -12.6329 -12.3627 -12.3627 -4.3126 -4.3126 -3.9089 -3.9089 -2.4324 -2.4324 -2.0739 -2.0739 -1.6828 -1.6828 -1.5797 -1.5797 -0.4769 -0.4769 -0.1427 -0.1427 0.1282 0.1282 0.2817 0.2817 2.2616 2.2616 2.6730 2.6730 7.1997 7.1997 7.5488 7.5488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272-0.0000 ( 6363 PWs) bands (ev): -14.9226 -14.9226 -14.8196 -14.8196 -12.6073 -12.6073 -12.4145 -12.4145 -4.4336 -4.4336 -4.1969 -4.1969 -2.1972 -2.1972 -2.1332 -2.1332 -1.7018 -1.7018 -1.6196 -1.6196 -0.7431 -0.7431 -0.6346 -0.6346 -0.0744 -0.0744 0.0390 0.0390 2.7032 2.7032 2.8687 2.8687 7.3831 7.3831 7.5007 7.5007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272 0.1707 ( 6336 PWs) bands (ev): -14.8979 -14.8979 -14.8465 -14.8465 -12.5589 -12.5589 -12.4626 -12.4626 -4.2736 -4.2736 -4.1240 -4.1240 -2.6690 -2.6690 -2.4900 -2.4900 -1.7252 -1.7252 -1.6810 -1.6810 -0.3194 -0.3194 -0.1952 -0.1952 0.0785 0.0785 0.2278 0.2278 2.3541 2.3541 2.5574 2.5574 7.5489 7.5489 7.6297 7.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1023-0.0000 ( 6324 PWs) bands (ev): -15.1684 -15.1684 -14.7681 -14.7681 -12.8933 -12.8933 -12.1018 -12.1018 -4.5545 -4.5545 -3.3226 -3.3226 -2.0077 -2.0077 -1.8882 -1.8882 -1.5627 -1.5627 -1.3534 -1.3534 -0.5498 -0.5498 -0.1768 -0.1768 0.2501 0.2501 0.4414 0.4414 1.8244 1.8244 2.8652 2.8652 6.2365 6.2365 7.1625 7.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1023 0.1707 ( 6320 PWs) bands (ev): -15.0862 -15.0862 -14.8905 -14.8905 -12.6800 -12.6800 -12.2893 -12.2893 -4.2864 -4.2864 -3.6881 -3.6881 -1.9528 -1.9528 -1.8027 -1.8027 -1.5116 -1.5116 -1.3821 -1.3821 -0.5679 -0.5679 -0.1396 -0.1396 0.1632 0.1632 0.3260 0.3260 2.1240 2.1240 2.6394 2.6394 6.4436 6.4436 6.9164 6.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2781-0.0000 ( 6339 PWs) bands (ev): -15.0640 -15.0640 -14.7771 -14.7771 -12.7838 -12.7838 -12.2322 -12.2322 -4.5266 -4.5266 -3.7612 -3.7612 -2.1663 -2.1663 -1.9775 -1.9775 -1.6530 -1.6530 -1.4694 -1.4694 -0.5464 -0.5464 -0.2256 -0.2256 0.0279 0.0279 0.2298 0.2298 2.2664 2.2664 2.8505 2.8505 6.7965 6.7965 7.9391 7.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2781 0.1707 ( 6345 PWs) bands (ev): -15.0017 -15.0017 -14.8599 -14.8599 -12.6383 -12.6383 -12.3643 -12.3643 -4.3185 -4.3185 -3.9058 -3.9058 -2.4053 -2.4053 -2.0187 -2.0187 -1.6123 -1.6123 -1.5278 -1.5278 -0.4594 -0.4594 -0.0918 -0.0918 0.1543 0.1543 0.2914 0.2914 2.2590 2.2590 2.6776 2.6776 6.9424 6.9424 7.4224 7.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4538-0.0000 ( 6348 PWs) bands (ev): -14.9299 -14.9299 -14.8195 -14.8195 -12.6168 -12.6168 -12.4095 -12.4095 -4.4474 -4.4474 -4.1772 -4.1772 -2.1719 -2.1719 -2.0798 -2.0798 -1.6737 -1.6737 -1.6335 -1.6335 -0.7191 -0.7191 -0.6164 -0.6164 -0.0393 -0.0393 0.0382 0.0382 2.6936 2.6936 2.8777 2.8777 7.6314 7.6314 7.8974 7.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4538 0.1707 ( 6340 PWs) bands (ev): -14.9036 -14.9036 -14.8485 -14.8485 -12.5646 -12.5646 -12.4611 -12.4611 -4.2825 -4.2825 -4.1145 -4.1145 -2.6473 -2.6473 -2.4535 -2.4535 -1.6937 -1.6937 -1.6678 -1.6678 -0.2865 -0.2865 -0.1490 -0.1490 0.0657 0.0657 0.2325 0.2325 2.3500 2.3500 2.5650 2.5650 7.7741 7.7741 7.9901 7.9901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6295-0.0000 ( 6342 PWs) bands (ev): -14.9134 -14.9134 -14.8197 -14.8197 -12.5953 -12.5953 -12.4206 -12.4206 -4.4117 -4.4117 -4.2164 -4.2164 -2.1920 -2.1920 -2.1639 -2.1639 -1.8290 -1.8290 -1.6333 -1.6333 -0.7579 -0.7579 -0.6319 -0.6319 -0.2301 -0.2301 0.1212 0.1212 2.7130 2.7130 2.8570 2.8570 7.6307 7.6307 7.7850 7.7850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6295 0.1707 ( 6338 PWs) bands (ev): -14.8909 -14.8909 -14.8441 -14.8441 -12.5517 -12.5517 -12.4644 -12.4644 -4.2598 -4.2598 -4.1331 -4.1331 -2.6620 -2.6620 -2.4975 -2.4975 -1.8615 -1.8615 -1.7389 -1.7389 -0.3331 -0.3331 -0.2175 -0.2175 0.0799 0.0799 0.2041 0.2041 2.3590 2.3590 2.5480 2.5480 7.8151 7.8151 7.9452 7.9452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4249 0.0000 ( 6337 PWs) bands (ev): -15.0400 -15.0400 -14.7652 -14.7652 -12.7594 -12.7594 -12.2330 -12.2330 -4.4949 -4.4949 -3.7944 -3.7944 -2.2372 -2.2372 -2.1967 -2.1967 -1.8345 -1.8345 -1.6084 -1.6084 -0.6325 -0.6325 -0.4089 -0.4089 -0.1008 -0.1008 0.2550 0.2550 2.2925 2.2925 2.8280 2.8280 7.6243 7.6243 7.9848 7.9848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4249 0.1707 ( 6330 PWs) bands (ev): -14.9800 -14.9800 -14.8440 -14.8440 -12.6207 -12.6207 -12.3592 -12.3592 -4.2975 -4.2975 -3.9145 -3.9145 -2.4708 -2.4708 -2.1934 -2.1934 -1.8491 -1.8491 -1.7299 -1.7299 -0.5052 -0.5052 -0.2521 -0.2521 0.0848 0.0848 0.2526 0.2526 2.2646 2.2646 2.6614 2.6614 7.7834 7.7834 8.0113 8.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2491 0.0000 ( 6321 PWs) bands (ev): -15.1515 -15.1515 -14.7569 -14.7569 -12.8769 -12.8769 -12.0987 -12.0987 -4.5331 -4.5331 -3.3383 -3.3383 -2.1654 -2.1654 -2.0535 -2.0535 -1.6229 -1.6229 -1.4915 -1.4915 -0.6016 -0.6016 -0.3653 -0.3653 0.2168 0.2168 0.4068 0.4068 1.8474 1.8474 2.8498 2.8498 7.0752 7.0752 7.6662 7.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2491 0.1707 ( 6308 PWs) bands (ev): -15.0702 -15.0702 -14.8772 -14.8772 -12.6673 -12.6673 -12.2831 -12.2831 -4.2719 -4.2719 -3.6903 -3.6903 -2.0954 -2.0954 -2.0096 -2.0096 -1.6609 -1.6609 -1.4429 -1.4429 -0.5955 -0.5955 -0.2330 -0.2330 0.0750 0.0750 0.2604 0.2604 2.1368 2.1368 2.6359 2.6359 7.2403 7.2403 7.5879 7.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0734 0.0000 ( 6315 PWs) bands (ev): -15.2015 -15.2015 -14.7643 -14.7643 -12.9257 -12.9257 -12.0520 -12.0520 -4.5587 -4.5587 -3.1423 -3.1423 -2.0238 -2.0238 -1.8511 -1.8511 -1.4474 -1.4474 -1.3053 -1.3053 -0.6998 -0.6998 -0.3049 -0.3049 0.2523 0.2523 0.4922 0.4922 1.7196 1.7196 2.9242 2.9242 6.3389 6.3389 7.0575 7.0575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0734 0.1707 ( 6299 PWs) bands (ev): -15.1132 -15.1132 -14.9004 -14.9004 -12.6890 -12.6890 -12.2587 -12.2587 -4.2589 -4.2589 -3.5837 -3.5837 -1.9349 -1.9349 -1.7863 -1.7863 -1.4749 -1.4749 -1.2247 -1.2247 -0.6454 -0.6454 -0.2019 -0.2019 0.0872 0.0872 0.3377 0.3377 2.0047 2.0047 2.5838 2.5838 6.6147 6.6147 7.0176 7.0176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2047-0.0000 ( 6335 PWs) bands (ev): -15.0566 -15.0566 -14.7734 -14.7734 -12.7763 -12.7763 -12.2324 -12.2324 -4.5175 -4.5175 -3.7723 -3.7723 -2.1905 -2.1905 -2.0391 -2.0391 -1.7232 -1.7232 -1.5003 -1.5003 -0.5697 -0.5697 -0.2801 -0.2801 -0.0221 -0.0221 0.2391 0.2391 2.2765 2.2765 2.8438 2.8438 7.0666 7.0666 7.7606 7.7606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2047 0.1707 ( 6335 PWs) bands (ev): -14.9950 -14.9950 -14.8550 -14.8550 -12.6329 -12.6329 -12.3627 -12.3627 -4.3126 -4.3126 -3.9089 -3.9089 -2.4324 -2.4324 -2.0739 -2.0739 -1.6828 -1.6828 -1.5797 -1.5797 -0.4769 -0.4769 -0.1427 -0.1427 0.1282 0.1282 0.2817 0.2817 2.2616 2.2616 2.6730 2.6730 7.1997 7.1997 7.5488 7.5488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804-0.0000 ( 6348 PWs) bands (ev): -14.9299 -14.9299 -14.8195 -14.8195 -12.6168 -12.6168 -12.4095 -12.4095 -4.4474 -4.4474 -4.1772 -4.1772 -2.1719 -2.1719 -2.0798 -2.0798 -1.6737 -1.6737 -1.6335 -1.6335 -0.7191 -0.7191 -0.6164 -0.6164 -0.0393 -0.0393 0.0382 0.0382 2.6936 2.6936 2.8777 2.8777 7.6314 7.6314 7.8974 7.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804 0.1707 ( 6340 PWs) bands (ev): -14.9036 -14.9036 -14.8485 -14.8485 -12.5646 -12.5646 -12.4611 -12.4611 -4.2825 -4.2825 -4.1145 -4.1145 -2.6473 -2.6473 -2.4535 -2.4535 -1.6937 -1.6937 -1.6678 -1.6678 -0.2865 -0.2865 -0.1490 -0.1490 0.0657 0.0657 0.2325 0.2325 2.3500 2.3500 2.5650 2.5650 7.7741 7.7742 7.9901 7.9901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5562-0.0000 ( 6329 PWs) bands (ev): -14.9094 -14.9094 -14.8198 -14.8198 -12.5900 -12.5900 -12.4233 -12.4233 -4.4003 -4.4003 -4.2233 -4.2233 -2.1795 -2.1795 -2.1603 -2.1603 -1.9014 -1.9014 -1.6671 -1.6671 -0.7596 -0.7596 -0.6158 -0.6158 -0.3134 -0.3134 0.1538 0.1538 2.7168 2.7168 2.8517 2.8517 8.0047 8.0047 8.4941 8.4941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5562 0.1707 ( 6348 PWs) bands (ev): -14.8878 -14.8878 -14.8430 -14.8430 -12.5484 -12.5484 -12.4651 -12.4651 -4.2525 -4.2525 -4.1362 -4.1362 -2.6449 -2.6449 -2.4831 -2.4831 -1.9478 -1.9478 -1.7908 -1.7908 -0.3270 -0.3270 -0.2230 -0.2230 0.0808 0.0808 0.1837 0.1837 2.3611 2.3611 2.5439 2.5439 8.2850 8.2850 8.6669 8.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7319-0.0000 ( 6325 PWs) bands (ev): -15.0267 -15.0267 -14.7585 -14.7585 -12.7456 -12.7456 -12.2334 -12.2334 -4.4739 -4.4739 -3.8091 -3.8091 -2.3811 -2.3811 -2.2145 -2.2145 -1.8877 -1.8877 -1.7324 -1.7324 -0.7132 -0.7132 -0.4899 -0.4899 -0.1457 -0.1457 0.2610 0.2610 2.3011 2.3011 2.8148 2.8148 8.1560 8.1560 8.6801 8.6802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7319 0.1707 ( 6341 PWs) bands (ev): -14.9679 -14.9679 -14.8352 -14.8352 -12.6109 -12.6109 -12.3563 -12.3563 -4.2831 -4.2831 -3.9176 -3.9176 -2.4720 -2.4720 -2.2934 -2.2934 -1.9900 -1.9900 -1.8740 -1.8740 -0.5114 -0.5114 -0.3469 -0.3469 0.0628 0.0628 0.2173 0.2173 2.2653 2.2653 2.6514 2.6514 8.3633 8.3633 8.7877 8.7878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3225 0.0000 ( 6333 PWs) bands (ev): -15.1302 -15.1302 -14.7430 -14.7430 -12.8563 -12.8563 -12.0948 -12.0948 -4.5044 -4.5044 -3.3567 -3.3567 -2.4816 -2.4816 -2.1094 -2.1094 -1.7467 -1.7467 -1.5863 -1.5863 -0.7597 -0.7597 -0.5048 -0.5048 0.1859 0.1859 0.3642 0.3642 1.8639 1.8639 2.8290 2.8290 8.1811 8.1811 8.2191 8.2191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3225 0.1707 ( 6334 PWs) bands (ev): -15.0501 -15.0501 -14.8606 -14.8606 -12.6514 -12.6514 -12.2753 -12.2753 -4.2521 -4.2521 -3.6919 -3.6919 -2.3776 -2.3776 -2.1623 -2.1623 -1.8189 -1.8189 -1.4970 -1.4970 -0.6235 -0.6235 -0.3828 -0.3828 0.0134 0.0134 0.1742 0.1742 2.1425 2.1425 2.6247 2.6247 8.3112 8.3113 8.4923 8.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1468 0.0000 ( 6316 PWs) bands (ev): -15.1787 -15.1787 -14.7484 -14.7484 -12.9040 -12.9040 -12.0464 -12.0464 -4.5289 -4.5289 -3.1591 -3.1591 -2.3891 -2.3891 -1.9505 -1.9505 -1.6192 -1.6192 -1.3676 -1.3676 -0.7626 -0.7626 -0.5509 -0.5509 0.2175 0.2175 0.4262 0.4262 1.7373 1.7373 2.9015 2.9015 7.5263 7.5263 7.7023 7.7023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1468 0.1707 ( 6333 PWs) bands (ev): -15.0915 -15.0915 -14.8819 -14.8819 -12.6718 -12.6718 -12.2493 -12.2493 -4.2382 -4.2382 -3.5844 -3.5844 -2.2815 -2.2815 -2.0296 -2.0296 -1.5794 -1.5794 -1.2740 -1.2740 -0.6775 -0.6775 -0.3322 -0.3322 -0.0203 -0.0203 0.2274 0.2274 2.0200 2.0200 2.5824 2.5824 7.7672 7.7672 7.9314 7.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0290-0.0000 ( 6321 PWs) bands (ev): -15.1515 -15.1515 -14.7569 -14.7569 -12.8769 -12.8769 -12.0987 -12.0987 -4.5331 -4.5331 -3.3383 -3.3383 -2.1654 -2.1654 -2.0535 -2.0535 -1.6229 -1.6229 -1.4915 -1.4915 -0.6016 -0.6016 -0.3653 -0.3653 0.2168 0.2168 0.4068 0.4068 1.8474 1.8474 2.8498 2.8498 7.0752 7.0752 7.6662 7.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0290 0.1707 ( 6308 PWs) bands (ev): -15.0702 -15.0702 -14.8772 -14.8772 -12.6674 -12.6674 -12.2831 -12.2831 -4.2719 -4.2719 -3.6903 -3.6903 -2.0953 -2.0953 -2.0097 -2.0097 -1.6608 -1.6608 -1.4431 -1.4431 -0.5956 -0.5956 -0.2329 -0.2329 0.0750 0.0750 0.2604 0.2604 2.1368 2.1368 2.6359 2.6359 7.2403 7.2403 7.5879 7.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3070-0.0000 ( 6363 PWs) bands (ev): -14.9226 -14.9226 -14.8196 -14.8196 -12.6073 -12.6073 -12.4145 -12.4145 -4.4336 -4.4336 -4.1969 -4.1969 -2.1972 -2.1972 -2.1332 -2.1332 -1.7018 -1.7018 -1.6196 -1.6196 -0.7431 -0.7431 -0.6346 -0.6346 -0.0744 -0.0744 0.0390 0.0390 2.7032 2.7032 2.8687 2.8687 7.3831 7.3831 7.5007 7.5007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3070 0.1707 ( 6336 PWs) bands (ev): -14.8979 -14.8979 -14.8465 -14.8465 -12.5589 -12.5589 -12.4626 -12.4626 -4.2736 -4.2736 -4.1240 -4.1240 -2.6690 -2.6690 -2.4900 -2.4900 -1.7252 -1.7252 -1.6810 -1.6810 -0.3194 -0.3194 -0.1952 -0.1952 0.0785 0.0785 0.2278 0.2278 2.3541 2.3541 2.5574 2.5574 7.5489 7.5489 7.6297 7.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4828-0.0000 ( 6342 PWs) bands (ev): -14.9134 -14.9134 -14.8197 -14.8197 -12.5953 -12.5953 -12.4206 -12.4206 -4.4117 -4.4117 -4.2164 -4.2164 -2.1920 -2.1920 -2.1639 -2.1639 -1.8290 -1.8290 -1.6333 -1.6333 -0.7579 -0.7579 -0.6319 -0.6319 -0.2301 -0.2301 0.1212 0.1212 2.7130 2.7130 2.8570 2.8570 7.6307 7.6307 7.7850 7.7850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4828 0.1707 ( 6338 PWs) bands (ev): -14.8909 -14.8909 -14.8441 -14.8441 -12.5517 -12.5517 -12.4644 -12.4644 -4.2598 -4.2598 -4.1331 -4.1331 -2.6620 -2.6620 -2.4975 -2.4975 -1.8615 -1.8615 -1.7389 -1.7389 -0.3331 -0.3331 -0.2175 -0.2175 0.0799 0.0799 0.2041 0.2041 2.3590 2.3590 2.5480 2.5480 7.8151 7.8151 7.9452 7.9452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6585-0.0000 ( 6325 PWs) bands (ev): -15.0267 -15.0267 -14.7585 -14.7585 -12.7456 -12.7456 -12.2334 -12.2334 -4.4739 -4.4739 -3.8091 -3.8091 -2.3811 -2.3811 -2.2145 -2.2145 -1.8877 -1.8877 -1.7324 -1.7324 -0.7132 -0.7132 -0.4899 -0.4899 -0.1457 -0.1457 0.2610 0.2610 2.3011 2.3011 2.8148 2.8148 8.1560 8.1560 8.6802 8.6802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6585 0.1707 ( 6341 PWs) bands (ev): -14.9679 -14.9679 -14.8352 -14.8352 -12.6109 -12.6109 -12.3563 -12.3563 -4.2831 -4.2831 -3.9176 -3.9176 -2.4720 -2.4720 -2.2934 -2.2934 -1.9900 -1.9900 -1.8740 -1.8740 -0.5114 -0.5114 -0.3469 -0.3469 0.0628 0.0628 0.2173 0.2173 2.2653 2.2653 2.6514 2.6514 8.3633 8.3633 8.7877 8.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8342-0.0000 ( 6321 PWs) bands (ev): -15.1206 -15.1206 -14.7367 -14.7367 -12.8471 -12.8471 -12.0931 -12.0931 -4.4906 -4.4906 -3.3643 -3.3643 -2.6149 -2.6149 -2.1292 -2.1292 -1.8238 -1.8238 -1.6001 -1.6001 -0.8621 -0.8621 -0.5351 -0.5351 0.1735 0.1735 0.3449 0.3449 1.8687 1.8687 2.8193 2.8193 8.2164 8.2164 8.5226 8.5226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8342 0.1707 ( 6340 PWs) bands (ev): -15.0411 -15.0411 -14.8532 -14.8532 -12.6443 -12.6443 -12.2718 -12.2718 -4.2425 -4.2425 -3.6921 -3.6921 -2.5014 -2.5014 -2.2336 -2.2336 -1.8755 -1.8755 -1.5177 -1.5177 -0.6295 -0.6295 -0.4607 -0.4607 -0.0012 -0.0012 0.1311 0.1311 2.1427 2.1427 2.6182 2.6182 8.5765 8.5765 8.6870 8.6870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2202 0.0000 ( 6308 PWs) bands (ev): -15.1602 -15.1602 -14.7356 -14.7356 -12.8863 -12.8863 -12.0420 -12.0420 -4.5035 -4.5035 -3.1723 -3.1723 -2.6557 -2.6557 -2.0574 -2.0574 -1.7212 -1.7212 -1.3809 -1.3809 -0.9085 -0.9085 -0.6647 -0.6647 0.1951 0.1951 0.3766 0.3766 1.7457 1.7457 2.8828 2.8828 7.9169 7.9169 7.9844 7.9844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2202 0.1707 ( 6330 PWs) bands (ev): -15.0740 -15.0740 -14.8670 -14.8670 -12.6579 -12.6579 -12.2417 -12.2417 -4.2203 -4.2203 -3.5843 -3.5843 -2.5359 -2.5359 -2.2331 -2.2331 -1.6288 -1.6288 -1.3079 -1.3079 -0.6927 -0.6927 -0.4770 -0.4770 -0.0600 -0.0600 0.1343 0.1343 2.0230 2.0230 2.5732 2.5732 8.3194 8.3194 8.3689 8.3689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0444-0.0000 ( 6333 PWs) bands (ev): -15.1302 -15.1302 -14.7430 -14.7430 -12.8563 -12.8563 -12.0948 -12.0948 -4.5044 -4.5044 -3.3567 -3.3567 -2.4816 -2.4816 -2.1094 -2.1094 -1.7467 -1.7467 -1.5863 -1.5863 -0.7597 -0.7597 -0.5048 -0.5048 0.1859 0.1859 0.3642 0.3642 1.8639 1.8639 2.8290 2.8290 8.1811 8.1811 8.2191 8.2191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0444 0.1707 ( 6334 PWs) bands (ev): -15.0501 -15.0501 -14.8606 -14.8606 -12.6514 -12.6514 -12.2753 -12.2753 -4.2521 -4.2521 -3.6919 -3.6919 -2.3775 -2.3775 -2.1623 -2.1623 -1.8188 -1.8188 -1.4972 -1.4972 -0.6236 -0.6236 -0.3828 -0.3828 0.0135 0.0135 0.1742 0.1742 2.1424 2.1424 2.6247 2.6247 8.3113 8.3114 8.4923 8.4924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1313-0.0000 ( 6337 PWs) bands (ev): -15.0400 -15.0400 -14.7652 -14.7652 -12.7594 -12.7594 -12.2330 -12.2330 -4.4949 -4.4949 -3.7944 -3.7944 -2.2372 -2.2372 -2.1967 -2.1967 -1.8345 -1.8345 -1.6084 -1.6084 -0.6325 -0.6325 -0.4089 -0.4089 -0.1008 -0.1008 0.2550 0.2550 2.2925 2.2925 2.8280 2.8280 7.6243 7.6243 7.9848 7.9848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1313 0.1707 ( 6330 PWs) bands (ev): -14.9800 -14.9800 -14.8440 -14.8440 -12.6207 -12.6207 -12.3592 -12.3592 -4.2975 -4.2975 -3.9145 -3.9145 -2.4706 -2.4706 -2.1935 -2.1935 -1.8490 -1.8490 -1.7300 -1.7300 -0.5054 -0.5054 -0.2520 -0.2520 0.0847 0.0847 0.2528 0.2528 2.2645 2.2645 2.6615 2.6615 7.7834 7.7834 8.0113 8.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1757 0.1707 ( 6320 PWs) bands (ev): -15.0862 -15.0862 -14.8905 -14.8905 -12.6800 -12.6800 -12.2893 -12.2893 -4.2864 -4.2864 -3.6881 -3.6881 -1.9530 -1.9530 -1.8025 -1.8025 -1.5118 -1.5118 -1.3819 -1.3819 -0.5679 -0.5679 -0.1397 -0.1397 0.1632 0.1632 0.3260 0.3260 2.1240 2.1240 2.6394 2.6394 6.4436 6.4436 6.9165 6.9165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3515 0.1707 ( 6335 PWs) bands (ev): -14.9950 -14.9950 -14.8550 -14.8550 -12.6329 -12.6329 -12.3627 -12.3627 -4.3126 -4.3126 -3.9088 -3.9088 -2.4326 -2.4326 -2.0737 -2.0737 -1.6829 -1.6829 -1.5796 -1.5796 -0.4768 -0.4768 -0.1428 -0.1428 0.1284 0.1284 0.2815 0.2815 2.2617 2.2617 2.6730 2.6730 7.1996 7.1997 7.5489 7.5489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5272 0.1707 ( 6336 PWs) bands (ev): -14.8979 -14.8979 -14.8465 -14.8465 -12.5589 -12.5589 -12.4626 -12.4626 -4.2737 -4.2737 -4.1239 -4.1239 -2.6692 -2.6692 -2.4898 -2.4898 -1.7253 -1.7253 -1.6810 -1.6810 -0.3192 -0.3192 -0.1954 -0.1954 0.0787 0.0787 0.2276 0.2276 2.3542 2.3542 2.5573 2.5573 7.5490 7.5490 7.6297 7.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1023 0.1707 ( 6320 PWs) bands (ev): -15.0862 -15.0862 -14.8905 -14.8905 -12.6800 -12.6800 -12.2893 -12.2893 -4.2864 -4.2864 -3.6881 -3.6881 -1.9530 -1.9530 -1.8025 -1.8025 -1.5118 -1.5118 -1.3819 -1.3819 -0.5679 -0.5679 -0.1397 -0.1397 0.1632 0.1632 0.3260 0.3260 2.1240 2.1240 2.6394 2.6394 6.4436 6.4436 6.9165 6.9165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2781 0.1707 ( 6345 PWs) bands (ev): -15.0017 -15.0017 -14.8599 -14.8599 -12.6383 -12.6383 -12.3643 -12.3643 -4.3185 -4.3185 -3.9057 -3.9057 -2.4055 -2.4055 -2.0186 -2.0186 -1.6124 -1.6124 -1.5277 -1.5277 -0.4592 -0.4592 -0.0919 -0.0919 0.1545 0.1545 0.2911 0.2911 2.2591 2.2591 2.6775 2.6775 6.9424 6.9424 7.4224 7.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4538 0.1707 ( 6340 PWs) bands (ev): -14.9036 -14.9036 -14.8485 -14.8485 -12.5646 -12.5646 -12.4611 -12.4611 -4.2825 -4.2825 -4.1145 -4.1145 -2.6475 -2.6475 -2.4533 -2.4533 -1.6937 -1.6937 -1.6677 -1.6677 -0.2863 -0.2863 -0.1492 -0.1492 0.0659 0.0659 0.2323 0.2323 2.3502 2.3502 2.5648 2.5648 7.7741 7.7741 7.9901 7.9901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.6295 0.1707 ( 6338 PWs) bands (ev): -14.8909 -14.8909 -14.8441 -14.8441 -12.5517 -12.5517 -12.4644 -12.4644 -4.2597 -4.2597 -4.1332 -4.1332 -2.6618 -2.6618 -2.4977 -2.4977 -1.8615 -1.8615 -1.7389 -1.7389 -0.3333 -0.3333 -0.2174 -0.2174 0.0798 0.0798 0.2042 0.2042 2.3588 2.3588 2.5481 2.5481 7.8150 7.8150 7.9453 7.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4249 0.1707 ( 6330 PWs) bands (ev): -14.9800 -14.9800 -14.8440 -14.8440 -12.6207 -12.6207 -12.3592 -12.3592 -4.2975 -4.2975 -3.9145 -3.9145 -2.4706 -2.4706 -2.1935 -2.1935 -1.8490 -1.8490 -1.7300 -1.7300 -0.5054 -0.5054 -0.2520 -0.2520 0.0847 0.0847 0.2528 0.2528 2.2645 2.2645 2.6615 2.6615 7.7834 7.7834 8.0113 8.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2491 0.1707 ( 6308 PWs) bands (ev): -15.0702 -15.0702 -14.8772 -14.8772 -12.6674 -12.6674 -12.2831 -12.2831 -4.2719 -4.2719 -3.6903 -3.6903 -2.0953 -2.0953 -2.0097 -2.0097 -1.6608 -1.6608 -1.4431 -1.4431 -0.5956 -0.5956 -0.2329 -0.2329 0.0750 0.0750 0.2604 0.2604 2.1368 2.1368 2.6359 2.6359 7.2403 7.2403 7.5879 7.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0734 0.1707 ( 6299 PWs) bands (ev): -15.1132 -15.1132 -14.9004 -14.9004 -12.6890 -12.6890 -12.2587 -12.2587 -4.2589 -4.2589 -3.5837 -3.5837 -1.9349 -1.9349 -1.7863 -1.7863 -1.4749 -1.4749 -1.2247 -1.2247 -0.6454 -0.6454 -0.2019 -0.2019 0.0872 0.0872 0.3377 0.3377 2.0047 2.0047 2.5838 2.5838 6.6147 6.6147 7.0176 7.0176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2047 0.1707 ( 6335 PWs) bands (ev): -14.9950 -14.9950 -14.8550 -14.8550 -12.6329 -12.6329 -12.3627 -12.3627 -4.3126 -4.3126 -3.9088 -3.9088 -2.4326 -2.4326 -2.0737 -2.0737 -1.6829 -1.6829 -1.5796 -1.5796 -0.4768 -0.4768 -0.1428 -0.1428 0.1284 0.1284 0.2815 0.2815 2.2617 2.2617 2.6730 2.6730 7.1996 7.1996 7.5489 7.5489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3804 0.1707 ( 6340 PWs) bands (ev): -14.9036 -14.9036 -14.8485 -14.8485 -12.5646 -12.5646 -12.4611 -12.4611 -4.2825 -4.2825 -4.1145 -4.1145 -2.6475 -2.6475 -2.4533 -2.4533 -1.6937 -1.6937 -1.6677 -1.6677 -0.2863 -0.2863 -0.1492 -0.1492 0.0659 0.0659 0.2323 0.2323 2.3502 2.3502 2.5648 2.5648 7.7741 7.7741 7.9901 7.9901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5562 0.1707 ( 6348 PWs) bands (ev): -14.8878 -14.8878 -14.8430 -14.8430 -12.5484 -12.5484 -12.4651 -12.4651 -4.2524 -4.2524 -4.1363 -4.1363 -2.6446 -2.6446 -2.4833 -2.4833 -1.9478 -1.9478 -1.7908 -1.7908 -0.3271 -0.3271 -0.2229 -0.2229 0.0807 0.0807 0.1839 0.1839 2.3609 2.3609 2.5441 2.5441 8.2850 8.2850 8.6669 8.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7319 0.1707 ( 6341 PWs) bands (ev): -14.9679 -14.9679 -14.8352 -14.8352 -12.6109 -12.6109 -12.3563 -12.3563 -4.2831 -4.2831 -3.9177 -3.9177 -2.4717 -2.4717 -2.2935 -2.2935 -1.9899 -1.9899 -1.8742 -1.8742 -0.5116 -0.5116 -0.3468 -0.3468 0.0628 0.0628 0.2175 0.2175 2.2652 2.2652 2.6515 2.6515 8.3632 8.3632 8.7878 8.7879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3225 0.1707 ( 6334 PWs) bands (ev): -15.0501 -15.0501 -14.8606 -14.8606 -12.6514 -12.6514 -12.2753 -12.2753 -4.2521 -4.2521 -3.6919 -3.6919 -2.3775 -2.3775 -2.1623 -2.1623 -1.8188 -1.8188 -1.4972 -1.4972 -0.6236 -0.6236 -0.3828 -0.3828 0.0135 0.0135 0.1742 0.1742 2.1424 2.1424 2.6247 2.6247 8.3113 8.3113 8.4923 8.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1468 0.1707 ( 6333 PWs) bands (ev): -15.0915 -15.0915 -14.8819 -14.8819 -12.6718 -12.6718 -12.2493 -12.2493 -4.2382 -4.2382 -3.5844 -3.5844 -2.2815 -2.2815 -2.0296 -2.0296 -1.5794 -1.5794 -1.2740 -1.2740 -0.6775 -0.6775 -0.3322 -0.3322 -0.0203 -0.0203 0.2274 0.2274 2.0200 2.0200 2.5824 2.5824 7.7672 7.7672 7.9314 7.9314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0290 0.1707 ( 6308 PWs) bands (ev): -15.0702 -15.0702 -14.8772 -14.8772 -12.6673 -12.6673 -12.2831 -12.2831 -4.2719 -4.2719 -3.6903 -3.6903 -2.0954 -2.0954 -2.0096 -2.0096 -1.6609 -1.6609 -1.4429 -1.4429 -0.5955 -0.5955 -0.2330 -0.2330 0.0750 0.0750 0.2604 0.2604 2.1368 2.1368 2.6359 2.6359 7.2403 7.2403 7.5879 7.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.3070 0.1707 ( 6336 PWs) bands (ev): -14.8979 -14.8979 -14.8465 -14.8465 -12.5589 -12.5589 -12.4626 -12.4626 -4.2737 -4.2737 -4.1239 -4.1239 -2.6692 -2.6692 -2.4898 -2.4898 -1.7253 -1.7253 -1.6810 -1.6810 -0.3192 -0.3192 -0.1954 -0.1954 0.0787 0.0787 0.2276 0.2276 2.3542 2.3542 2.5573 2.5573 7.5490 7.5490 7.6297 7.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4828 0.1707 ( 6338 PWs) bands (ev): -14.8909 -14.8909 -14.8441 -14.8441 -12.5517 -12.5517 -12.4644 -12.4644 -4.2597 -4.2597 -4.1332 -4.1332 -2.6618 -2.6618 -2.4977 -2.4977 -1.8615 -1.8615 -1.7389 -1.7389 -0.3333 -0.3333 -0.2174 -0.2174 0.0798 0.0798 0.2042 0.2042 2.3588 2.3588 2.5481 2.5481 7.8150 7.8150 7.9453 7.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6585 0.1707 ( 6341 PWs) bands (ev): -14.9679 -14.9679 -14.8352 -14.8352 -12.6109 -12.6109 -12.3563 -12.3563 -4.2831 -4.2831 -3.9177 -3.9177 -2.4717 -2.4717 -2.2935 -2.2935 -1.9899 -1.9899 -1.8742 -1.8742 -0.5116 -0.5116 -0.3468 -0.3468 0.0628 0.0628 0.2175 0.2175 2.2652 2.2652 2.6515 2.6515 8.3632 8.3632 8.7878 8.7878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8342 0.1707 ( 6340 PWs) bands (ev): -15.0411 -15.0411 -14.8532 -14.8532 -12.6443 -12.6443 -12.2718 -12.2718 -4.2425 -4.2425 -3.6922 -3.6922 -2.5014 -2.5014 -2.2336 -2.2336 -1.8753 -1.8753 -1.5179 -1.5179 -0.6296 -0.6296 -0.4607 -0.4607 -0.0012 -0.0012 0.1311 0.1311 2.1426 2.1426 2.6182 2.6182 8.5766 8.5766 8.6870 8.6871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2202 0.1707 ( 6330 PWs) bands (ev): -15.0740 -15.0740 -14.8670 -14.8670 -12.6579 -12.6579 -12.2417 -12.2417 -4.2203 -4.2203 -3.5843 -3.5843 -2.5359 -2.5359 -2.2331 -2.2331 -1.6288 -1.6288 -1.3079 -1.3079 -0.6927 -0.6927 -0.4770 -0.4770 -0.0600 -0.0600 0.1343 0.1343 2.0230 2.0230 2.5732 2.5732 8.3194 8.3194 8.3689 8.3689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0444 0.1707 ( 6334 PWs) bands (ev): -15.0501 -15.0501 -14.8606 -14.8606 -12.6514 -12.6514 -12.2753 -12.2753 -4.2521 -4.2521 -3.6919 -3.6919 -2.3776 -2.3776 -2.1623 -2.1623 -1.8189 -1.8189 -1.4970 -1.4970 -0.6235 -0.6235 -0.3828 -0.3828 0.0134 0.0134 0.1742 0.1742 2.1425 2.1425 2.6247 2.6247 8.3113 8.3113 8.4924 8.4925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1313 0.1707 ( 6330 PWs) bands (ev): -14.9800 -14.9800 -14.8440 -14.8440 -12.6207 -12.6207 -12.3592 -12.3592 -4.2975 -4.2975 -3.9145 -3.9145 -2.4708 -2.4708 -2.1934 -2.1934 -1.8491 -1.8491 -1.7299 -1.7299 -0.5052 -0.5052 -0.2521 -0.2521 0.0848 0.0848 0.2526 0.2526 2.2646 2.2646 2.6614 2.6614 7.7834 7.7834 8.0113 8.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2983 ev ! total energy = -119.30674761 Ry Harris-Foulkes estimate = -119.30674761 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -25.03776959 Ry hartree contribution = 21.74372063 Ry xc contribution = -34.47638499 Ry ewald contribution = -81.53631366 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Br.save init_run : 1.64s CPU 1.80s WALL ( 1 calls) electrons : 44.84s CPU 49.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.06s CPU 42.67s WALL ( 8 calls) sum_band : 5.67s CPU 5.74s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.04s CPU 0.04s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 1258 calls) cegterg : 38.10s CPU 38.68s WALL ( 592 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.17s WALL ( 592 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 27.36s CPU 27.64s WALL ( 2591 calls) s_psi : 0.46s CPU 0.48s WALL ( 2591 calls) g_psi : 0.09s CPU 0.08s WALL ( 1925 calls) cdiaghg : 7.98s CPU 8.24s WALL ( 2443 calls) cegterg:over : 0.95s CPU 1.00s WALL ( 1925 calls) cegterg:upda : 1.02s CPU 1.03s WALL ( 1925 calls) cegterg:last : 0.37s CPU 0.37s WALL ( 592 calls) cdiaghg:chol : 0.45s CPU 0.48s WALL ( 2443 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 2443 calls) cdiaghg:para : 0.55s CPU 0.51s WALL ( 4886 calls) Called by h_psi: h_psi:vloc : 25.94s CPU 26.22s WALL ( 2591 calls) h_psi:vnl : 1.36s CPU 1.32s WALL ( 2591 calls) add_vuspsi : 0.58s CPU 0.54s WALL ( 2591 calls) General routines calbec : 0.94s CPU 0.99s WALL ( 3183 calls) fft : 0.06s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 28.90s CPU 29.30s WALL ( 267548 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 9.41s CPU 9.61s WALL ( 267854 calls) PWSCF : 0m49.88s CPU 1m 1.35s WALL This run was terminated on: 16: 3:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=