Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:47 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 28 24 7 1580 1174 191 Max 29 25 8 1591 1189 196 Sum 1043 867 261 57215 42569 6937 bravais-lattice index = 14 lattice parameter (alat) = 7.6207 a.u. unit-cell volume = 890.6081 (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)= 7.620745 celldm(2)= 1.000000 celldm(3)= 2.159036 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.362357 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.362357 0.932040 0.000000 ) a(3) = ( 0.000000 0.000000 2.159036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.388778 -0.000000 ) b(2) = ( 0.000000 1.072916 -0.000000 ) b(3) = ( 0.000000 0.000000 0.463170 ) 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 0.1543899), wk = 0.0136054 k( 3) = ( 0.0000000 0.1532737 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1532737 0.1543899), wk = 0.0136054 k( 5) = ( 0.0000000 0.3065474 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3065474 0.1543899), wk = 0.0136054 k( 7) = ( 0.0000000 0.4598211 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4598211 0.1543899), wk = 0.0136054 k( 9) = ( 0.1428571 0.0555397 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0555397 0.1543899), wk = 0.0136054 k( 11) = ( 0.1428571 0.2088134 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2088134 0.1543899), wk = 0.0136054 k( 13) = ( 0.1428571 0.3620871 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3620871 0.1543899), wk = 0.0136054 k( 15) = ( 0.1428571 0.5153608 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5153608 0.1543899), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4042813 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4042813 0.1543899), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2510077 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2510077 0.1543899), wk = 0.0136054 k( 21) = ( 0.1428571 -0.0977340 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0977340 0.1543899), wk = 0.0136054 k( 23) = ( 0.2857143 0.1110794 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1110794 0.1543899), wk = 0.0136054 k( 25) = ( 0.2857143 0.2643531 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2643531 0.1543899), wk = 0.0136054 k( 27) = ( 0.2857143 0.4176268 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.4176268 0.1543899), wk = 0.0136054 k( 29) = ( 0.2857143 0.5709005 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5709005 0.1543899), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3487416 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3487416 0.1543899), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1954679 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1954679 0.1543899), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0421942 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0421942 0.1543899), wk = 0.0136054 k( 37) = ( 0.4285714 0.1666192 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1666192 0.1543899), wk = 0.0136054 k( 39) = ( 0.4285714 0.3198928 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.3198928 0.1543899), wk = 0.0136054 k( 41) = ( 0.4285714 0.4731665 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4731665 0.1543899), wk = 0.0136054 k( 43) = ( 0.4285714 0.6264402 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.6264402 0.1543899), wk = 0.0136054 k( 45) = ( 0.4285714 -0.2932019 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.2932019 0.1543899), wk = 0.0136054 k( 47) = ( 0.4285714 -0.1399282 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1399282 0.1543899), wk = 0.0136054 k( 49) = ( 0.4285714 0.0133455 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0133455 0.1543899), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1532737 0.1543899), wk = 0.0136054 k( 52) = ( 0.0000000 -0.3065474 0.1543899), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4598211 0.1543899), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0555397 0.1543899), wk = 0.0136054 k( 55) = ( -0.1428571 -0.2088134 0.1543899), wk = 0.0136054 k( 56) = ( -0.1428571 -0.3620871 0.1543899), wk = 0.0136054 k( 57) = ( -0.1428571 -0.5153608 0.1543899), wk = 0.0136054 k( 58) = ( -0.1428571 0.4042813 0.1543899), wk = 0.0136054 k( 59) = ( -0.1428571 0.2510077 0.1543899), wk = 0.0136054 k( 60) = ( -0.1428571 0.0977340 0.1543899), wk = 0.0136054 k( 61) = ( -0.2857143 -0.1110794 0.1543899), wk = 0.0136054 k( 62) = ( -0.2857143 -0.2643531 0.1543899), wk = 0.0136054 k( 63) = ( -0.2857143 -0.4176268 0.1543899), wk = 0.0136054 k( 64) = ( -0.2857143 -0.5709005 0.1543899), wk = 0.0136054 k( 65) = ( -0.2857143 0.3487416 0.1543899), wk = 0.0136054 k( 66) = ( -0.2857143 0.1954679 0.1543899), wk = 0.0136054 k( 67) = ( -0.2857143 0.0421942 0.1543899), wk = 0.0136054 k( 68) = ( -0.4285714 -0.1666192 0.1543899), wk = 0.0136054 k( 69) = ( -0.4285714 -0.3198928 0.1543899), wk = 0.0136054 k( 70) = ( -0.4285714 -0.4731665 0.1543899), wk = 0.0136054 k( 71) = ( -0.4285714 -0.6264402 0.1543899), wk = 0.0136054 k( 72) = ( -0.4285714 0.2932019 0.1543899), wk = 0.0136054 k( 73) = ( -0.4285714 0.1399282 0.1543899), wk = 0.0136054 k( 74) = ( -0.4285714 -0.0133455 0.1543899), 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: 57215 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 42569 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 328, 36) NL pseudopotentials 0.14 Mb ( 164, 56) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1591) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 328, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.06 Mb ( 56, 2, 36) Arrays for rho mixing 0.59 Mb ( 4800, 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 1.9 secs per-process dynamical memory: 20.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.6 secs total energy = -119.28503756 Ry Harris-Foulkes estimate = -119.32282773 Ry estimated scf accuracy < 0.07905099 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -119.29186571 Ry Harris-Foulkes estimate = -119.29252965 Ry estimated scf accuracy < 0.00230265 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 5.3 total cpu time spent up to now is 23.9 secs total energy = -119.29222856 Ry Harris-Foulkes estimate = -119.29233695 Ry estimated scf accuracy < 0.00022261 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 2.2 total cpu time spent up to now is 28.9 secs total energy = -119.29228730 Ry Harris-Foulkes estimate = -119.29229813 Ry estimated scf accuracy < 0.00002806 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 33.8 secs total energy = -119.29229362 Ry Harris-Foulkes estimate = -119.29229356 Ry estimated scf accuracy < 0.00000062 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -119.29229374 Ry Harris-Foulkes estimate = -119.29229374 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -119.29229375 Ry Harris-Foulkes estimate = -119.29229376 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5347 PWs) bands (ev): -14.1613 -14.1613 -13.8179 -13.8179 -11.3586 -11.3586 -10.6250 -10.6250 -3.2045 -3.2045 -2.1075 -2.1075 -0.4332 -0.4332 -0.3224 -0.3224 0.2050 0.2050 0.2762 0.2762 0.8098 0.8098 1.3679 1.3679 1.7994 1.7994 1.8694 1.8694 3.6634 3.6634 4.4868 4.4868 7.8590 7.8590 8.4896 8.4896 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 0.1544 ( 5321 PWs) bands (ev): -14.0870 -14.0870 -13.9174 -13.9174 -11.1679 -11.1679 -10.8037 -10.8037 -2.9772 -2.9772 -2.4541 -2.4541 -0.2571 -0.2571 -0.1702 -0.1702 0.2444 0.2444 0.2817 0.2817 0.7974 0.7974 1.1376 1.1376 1.8039 1.8039 1.8350 1.8350 3.7613 3.7613 4.1602 4.1602 8.2717 8.2717 8.6337 8.6337 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 0.1533-0.0000 ( 5340 PWs) bands (ev): -14.1146 -14.1146 -13.8015 -13.8015 -11.3225 -11.3225 -10.6646 -10.6646 -3.2026 -3.2026 -2.2090 -2.2090 -0.6812 -0.6812 -0.5398 -0.5398 0.0508 0.0508 0.1062 0.1062 1.0225 1.0225 1.4416 1.4416 1.7308 1.7308 1.8236 1.8236 3.6727 3.6727 4.4241 4.4241 8.3374 8.3374 8.7959 8.7959 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 0.1533 0.1544 ( 5327 PWs) bands (ev): -14.0460 -14.0460 -13.8911 -13.8911 -11.1518 -11.1518 -10.8248 -10.8248 -2.9957 -2.9957 -2.5165 -2.5165 -0.5950 -0.5950 -0.3835 -0.3835 0.0828 0.0828 0.1309 0.1309 0.9431 0.9431 1.2687 1.2687 1.7205 1.7205 1.8002 1.8002 3.8573 3.8573 4.2368 4.2368 8.5236 8.5236 8.8878 8.8878 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 0.3065-0.0000 ( 5328 PWs) bands (ev): -13.9964 -13.9964 -13.7736 -13.7736 -11.2242 -11.2242 -10.7746 -10.7746 -3.1981 -3.1981 -2.5132 -2.5132 -1.0647 -1.0647 -0.8875 -0.8875 -0.1337 -0.1337 -0.0683 -0.0683 1.0862 1.0862 1.2758 1.2758 1.5980 1.5980 1.7274 1.7274 3.9376 3.9376 4.3857 4.3857 9.0906 9.0906 9.2369 9.2369 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 0.3065 0.1544 ( 5325 PWs) bands (ev): -13.9457 -13.9457 -13.8349 -13.8349 -11.1088 -11.1088 -10.8847 -10.8847 -3.0210 -3.0210 -2.6532 -2.6532 -1.2060 -1.2060 -0.9043 -0.9043 -0.1099 -0.1099 -0.0526 -0.0526 1.0584 1.0584 1.3740 1.3740 1.5998 1.5998 1.7981 1.7981 4.0051 4.0051 4.2826 4.2826 9.1402 9.1402 9.2895 9.2895 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 0.4598-0.0000 ( 5313 PWs) bands (ev): -13.8648 -13.8648 -13.7834 -13.7834 -11.0856 -11.0856 -10.9270 -10.9270 -3.1302 -3.1302 -2.8909 -2.8909 -1.2029 -1.2029 -1.1197 -1.1197 -0.1837 -0.1837 -0.1486 -0.1486 0.9158 0.9158 0.9772 0.9772 1.5792 1.5792 1.6368 1.6368 4.2833 4.2833 4.4119 4.4119 8.9825 8.9825 8.9915 8.9915 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 0.4598 0.1544 ( 5316 PWs) bands (ev): -13.8450 -13.8450 -13.8043 -13.8043 -11.0465 -11.0465 -10.9673 -10.9673 -2.9726 -2.9726 -2.8177 -2.8177 -1.5302 -1.5302 -1.3741 -1.3741 -0.2183 -0.2183 -0.1849 -0.1849 1.0958 1.0958 1.2466 1.2466 1.6855 1.6855 1.8546 1.8546 4.0776 4.0776 4.2202 4.2202 9.1931 9.1931 9.2088 9.2088 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 0.0555-0.0000 ( 5340 PWs) bands (ev): -14.1146 -14.1146 -13.8015 -13.8015 -11.3225 -11.3225 -10.6646 -10.6646 -3.2026 -3.2026 -2.2090 -2.2090 -0.6812 -0.6812 -0.5398 -0.5398 0.0508 0.0508 0.1062 0.1062 1.0225 1.0225 1.4416 1.4416 1.7308 1.7308 1.8236 1.8236 3.6727 3.6727 4.4241 4.4241 8.3374 8.3374 8.7959 8.7959 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 0.0555 0.1544 ( 5327 PWs) bands (ev): -14.0460 -14.0460 -13.8911 -13.8911 -11.1518 -11.1518 -10.8248 -10.8248 -2.9957 -2.9957 -2.5165 -2.5165 -0.5950 -0.5950 -0.3835 -0.3835 0.0828 0.0828 0.1309 0.1309 0.9431 0.9431 1.2687 1.2687 1.7205 1.7205 1.8002 1.8002 3.8573 3.8573 4.2368 4.2368 8.5236 8.5236 8.8878 8.8878 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 0.2088-0.0000 ( 5343 PWs) bands (ev): -14.0301 -14.0301 -13.7913 -13.7913 -11.2536 -11.2536 -10.7659 -10.7659 -3.2162 -3.2162 -2.4477 -2.4477 -0.8680 -0.8680 -0.7060 -0.7060 -0.1977 -0.1977 -0.0376 -0.0376 1.1696 1.1696 1.3689 1.3689 1.5849 1.5849 1.8468 1.8468 3.8736 3.8736 4.4259 4.4259 8.8794 8.8794 9.4352 9.4352 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 0.2088 0.1544 ( 5331 PWs) bands (ev): -13.9761 -13.9761 -13.8574 -13.8574 -11.1283 -11.1283 -10.8852 -10.8852 -3.0271 -3.0271 -2.6260 -2.6260 -0.9937 -0.9937 -0.6675 -0.6675 -0.1670 -0.1670 -0.0790 -0.0790 1.1536 1.1536 1.4523 1.4523 1.6518 1.6518 1.8358 1.8358 3.9923 3.9923 4.3112 4.3112 8.8975 8.8975 9.2384 9.2384 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 0.3621-0.0000 ( 5322 PWs) bands (ev): -13.8987 -13.8987 -13.7844 -13.7844 -11.1256 -11.1256 -10.8977 -10.8977 -3.1669 -3.1669 -2.7727 -2.7727 -1.0417 -1.0417 -0.8923 -0.8923 -0.4813 -0.4813 -0.2339 -0.2339 1.0373 1.0373 1.0814 1.0814 1.4149 1.4149 1.7895 1.7895 4.2378 4.2378 4.4483 4.4483 9.5846 9.5846 9.6426 9.6426 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 0.3621 0.1544 ( 5317 PWs) bands (ev): -13.8713 -13.8713 -13.8143 -13.8143 -11.0687 -11.0687 -10.9549 -10.9549 -2.9940 -2.9940 -2.7603 -2.7603 -1.3290 -1.3290 -1.1221 -1.1221 -0.4915 -0.4915 -0.3366 -0.3366 1.2300 1.2300 1.3789 1.3789 1.6477 1.6477 1.8484 1.8484 4.0708 4.0708 4.2558 4.2558 9.6222 9.6222 9.6995 9.6995 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 0.5154-0.0000 ( 5316 PWs) bands (ev): -13.8231 -13.8231 -13.7835 -13.7835 -11.0329 -11.0329 -10.9609 -10.9609 -3.0275 -3.0275 -2.9793 -2.9793 -1.2300 -1.2300 -1.1273 -1.1273 -0.5131 -0.5131 -0.2811 -0.2811 0.8538 0.8538 0.9499 0.9499 1.4306 1.4306 1.7419 1.7419 4.3003 4.3003 4.3573 4.3573 9.2935 9.2935 9.6443 9.6443 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 0.5154 0.1544 ( 5310 PWs) bands (ev): -13.8132 -13.8132 -13.7933 -13.7933 -11.0159 -11.0159 -10.9799 -10.9799 -2.9107 -2.9107 -2.8596 -2.8596 -1.4808 -1.4808 -1.4079 -1.4079 -0.5685 -0.5685 -0.4238 -0.4238 1.0678 1.0678 1.2914 1.2914 1.6527 1.6527 1.8157 1.8157 4.0837 4.0837 4.1766 4.1766 9.4489 9.4489 9.7831 9.7831 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 = 0.1429-0.4043 0.0000 ( 5312 PWs) bands (ev): -13.9196 -13.9196 -13.7344 -13.7344 -11.1563 -11.1563 -10.7930 -10.7930 -3.1313 -3.1313 -2.6357 -2.6357 -1.2376 -1.2376 -1.1880 -1.1880 -0.4985 -0.4985 -0.2429 -0.2429 0.8952 0.8952 1.0709 1.0709 1.5364 1.5364 1.7205 1.7205 3.9764 3.9764 4.2926 4.2926 9.3565 9.3565 9.6906 9.6906 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 = 0.1429-0.4043 0.1544 ( 5308 PWs) bands (ev): -13.8767 -13.8767 -13.7844 -13.7844 -11.0635 -11.0635 -10.8822 -10.8822 -2.9831 -2.9831 -2.6986 -2.6986 -1.4257 -1.4257 -1.2227 -1.2227 -0.4317 -0.4317 -0.3249 -0.3249 0.9125 0.9125 1.2782 1.2782 1.5058 1.5058 1.7679 1.7679 3.9908 3.9908 4.2071 4.2071 9.5077 9.5077 9.8271 9.8271 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 = 0.1429-0.2510 0.0000 ( 5332 PWs) bands (ev): -14.0365 -14.0365 -13.7495 -13.7495 -11.2586 -11.2586 -10.6684 -10.6684 -3.1469 -3.1469 -2.3023 -2.3023 -0.9616 -0.9616 -0.8946 -0.8946 -0.4046 -0.4046 -0.1770 -0.1770 0.9617 0.9617 1.2522 1.2522 1.5629 1.5629 1.7520 1.7520 3.7482 3.7482 4.3198 4.3198 9.4035 9.4035 9.4513 9.4513 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 = 0.1429-0.2510 0.1544 ( 5331 PWs) bands (ev): -13.9730 -13.9730 -13.8307 -13.8307 -11.1055 -11.1055 -10.8119 -10.8119 -2.9719 -2.9719 -2.5603 -2.5603 -0.9461 -0.9461 -0.8231 -0.8231 -0.2452 -0.2452 -0.1580 -0.1580 0.8218 0.8218 1.2012 1.2012 1.5167 1.5167 1.7398 1.7398 3.8876 3.8876 4.1806 4.1806 9.5004 9.5004 9.6749 9.6749 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 = 0.1429-0.0977 0.0000 ( 5340 PWs) bands (ev): -14.1154 -14.1154 -13.7854 -13.7854 -11.3213 -11.3213 -10.6245 -10.6245 -3.1699 -3.1699 -2.1573 -2.1573 -0.5537 -0.5537 -0.4873 -0.4873 -0.2091 -0.2091 -0.1053 -0.1053 0.9016 0.9016 1.3435 1.3435 1.6637 1.6637 1.8010 1.8010 3.7039 3.7039 4.4200 4.4200 8.6041 8.6041 8.9158 8.9158 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 = 0.1429-0.0977 0.1544 ( 5338 PWs) bands (ev): -14.0436 -14.0436 -13.8804 -13.8804 -11.1401 -11.1401 -10.7940 -10.7940 -2.9629 -2.9629 -2.4806 -2.4806 -0.4587 -0.4587 -0.3600 -0.3600 -0.1353 -0.1353 0.0013 0.0013 0.7983 0.7983 1.1193 1.1193 1.6704 1.6704 1.8036 1.8036 3.8032 3.8032 4.1579 4.1579 8.9132 8.9132 9.1224 9.1224 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 0.1111-0.0000 ( 5328 PWs) bands (ev): -13.9964 -13.9964 -13.7736 -13.7736 -11.2242 -11.2242 -10.7746 -10.7746 -3.1981 -3.1981 -2.5132 -2.5132 -1.0647 -1.0647 -0.8875 -0.8875 -0.1337 -0.1337 -0.0683 -0.0683 1.0862 1.0862 1.2758 1.2758 1.5980 1.5980 1.7274 1.7274 3.9376 3.9376 4.3857 4.3857 9.0906 9.0906 9.2369 9.2369 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 0.1111 0.1544 ( 5325 PWs) bands (ev): -13.9457 -13.9457 -13.8349 -13.8349 -11.1088 -11.1088 -10.8847 -10.8847 -3.0210 -3.0210 -2.6532 -2.6532 -1.2060 -1.2060 -0.9043 -0.9043 -0.1099 -0.1099 -0.0526 -0.0526 1.0584 1.0584 1.3740 1.3740 1.5998 1.5998 1.7981 1.7981 4.0051 4.0051 4.2826 4.2826 9.1402 9.1402 9.2895 9.2895 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 0.2644-0.0000 ( 5322 PWs) bands (ev): -13.8987 -13.8987 -13.7844 -13.7844 -11.1256 -11.1256 -10.8977 -10.8977 -3.1669 -3.1669 -2.7727 -2.7727 -1.0417 -1.0417 -0.8923 -0.8923 -0.4813 -0.4813 -0.2339 -0.2339 1.0373 1.0373 1.0814 1.0814 1.4149 1.4149 1.7895 1.7895 4.2378 4.2378 4.4483 4.4483 9.5846 9.5846 9.6426 9.6426 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 0.2644 0.1544 ( 5317 PWs) bands (ev): -13.8713 -13.8713 -13.8143 -13.8143 -11.0687 -11.0687 -10.9549 -10.9549 -2.9940 -2.9940 -2.7603 -2.7603 -1.3290 -1.3290 -1.1221 -1.1221 -0.4915 -0.4915 -0.3366 -0.3366 1.2300 1.2300 1.3789 1.3789 1.6477 1.6477 1.8484 1.8484 4.0708 4.0708 4.2558 4.2558 9.6222 9.6222 9.6995 9.6995 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 0.4176-0.0000 ( 5330 PWs) bands (ev): -13.8049 -13.8049 -13.7840 -13.7840 -11.0084 -11.0084 -10.9751 -10.9751 -2.9990 -2.9990 -2.9542 -2.9542 -1.2273 -1.2273 -0.9407 -0.9407 -0.7639 -0.7639 -0.5738 -0.5738 0.8229 0.8229 0.9768 0.9768 1.3186 1.3186 1.8061 1.8061 4.2990 4.2990 4.3288 4.3288 10.1029 10.1030 10.3990 10.3990 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 0.4176 0.1544 ( 5304 PWs) bands (ev): -13.7995 -13.7995 -13.7890 -13.7890 -11.0011 -11.0011 -10.9845 -10.9845 -2.8887 -2.8887 -2.8476 -2.8476 -1.2936 -1.2936 -1.2342 -1.2342 -0.9683 -0.9683 -0.7673 -0.7673 1.0972 1.0972 1.3436 1.3436 1.6304 1.6304 1.7438 1.7438 4.0875 4.0875 4.1590 4.1590 10.3636 10.3636 10.6105 10.6105 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 0.5709-0.0000 ( 5305 PWs) bands (ev): -13.8568 -13.8568 -13.7032 -13.7032 -11.0997 -11.0997 -10.8066 -10.8066 -3.0340 -3.0340 -2.7050 -2.7050 -1.5295 -1.5295 -1.1469 -1.1469 -0.7365 -0.7365 -0.6507 -0.6507 0.6307 0.6307 0.9553 0.9553 1.4432 1.4432 1.7961 1.7961 3.9591 3.9591 4.2138 4.2138 9.9005 9.9005 10.0956 10.0956 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 0.5709 0.1544 ( 5298 PWs) bands (ev): -13.8207 -13.8207 -13.7441 -13.7441 -11.0252 -11.0252 -10.8788 -10.8788 -2.9212 -2.9212 -2.7214 -2.7214 -1.4646 -1.4646 -1.3271 -1.3271 -0.8963 -0.8963 -0.7429 -0.7429 0.8874 0.8874 1.1426 1.1426 1.4732 1.4732 1.6697 1.6697 3.9638 3.9638 4.1423 4.1423 10.2221 10.2222 10.2661 10.2661 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 = 0.2857-0.3487 0.0000 ( 5316 PWs) bands (ev): -13.9358 -13.9358 -13.6835 -13.6835 -11.1766 -11.1766 -10.6730 -10.6730 -3.0541 -3.0541 -2.4098 -2.4098 -1.5275 -1.5275 -1.1537 -1.1537 -0.6484 -0.6484 -0.5589 -0.5589 0.6553 0.6553 0.9046 0.9046 1.4679 1.4679 1.7837 1.7837 3.7406 3.7406 4.1898 4.1898 9.3971 9.3971 10.1118 10.1119 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 = 0.2857-0.3487 0.1544 ( 5309 PWs) bands (ev): -13.8791 -13.8791 -13.7538 -13.7538 -11.0461 -11.0461 -10.7953 -10.7953 -2.9209 -2.9209 -2.6006 -2.6006 -1.4379 -1.4379 -1.2532 -1.2532 -0.6219 -0.6219 -0.4430 -0.4430 0.6874 0.6874 1.0847 1.0847 1.2624 1.2624 1.6299 1.6299 3.8407 3.8407 4.0764 4.0764 9.8594 9.8594 9.9846 9.9846 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 = 0.2857-0.1955-0.0000 ( 5306 PWs) bands (ev): -14.0090 -14.0090 -13.7109 -13.7109 -11.2357 -11.2357 -10.6237 -10.6237 -3.0840 -3.0840 -2.2665 -2.2665 -1.2236 -1.2236 -0.8787 -0.8787 -0.5425 -0.5425 -0.4982 -0.4982 0.7625 0.7625 1.0099 1.0099 1.4268 1.4268 1.7890 1.7890 3.7261 3.7261 4.2768 4.2768 9.4078 9.4078 9.6340 9.6340 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 = 0.2857-0.1955 0.1544 ( 5333 PWs) bands (ev): -13.9433 -13.9433 -13.7956 -13.7956 -11.0765 -11.0765 -10.7721 -10.7721 -2.9227 -2.9227 -2.5327 -2.5327 -1.1419 -1.1419 -0.9591 -0.9591 -0.4251 -0.4251 -0.2729 -0.2729 0.6312 0.6312 1.0379 1.0379 1.3474 1.3474 1.6980 1.6980 3.7918 3.7918 4.0696 4.0696 9.7879 9.7879 10.0417 10.0417 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 = 0.2857-0.0422-0.0000 ( 5332 PWs) bands (ev): -14.0365 -14.0365 -13.7495 -13.7495 -11.2586 -11.2586 -10.6684 -10.6684 -3.1469 -3.1469 -2.3023 -2.3023 -0.9616 -0.9616 -0.8946 -0.8946 -0.4046 -0.4046 -0.1770 -0.1770 0.9617 0.9617 1.2522 1.2522 1.5629 1.5629 1.7520 1.7520 3.7482 3.7482 4.3198 4.3198 9.4035 9.4035 9.4513 9.4513 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 = 0.2857-0.0422 0.1544 ( 5331 PWs) bands (ev): -13.9730 -13.9730 -13.8307 -13.8307 -11.1055 -11.1055 -10.8119 -10.8119 -2.9719 -2.9719 -2.5603 -2.5603 -0.9461 -0.9461 -0.8231 -0.8231 -0.2452 -0.2452 -0.1580 -0.1580 0.8218 0.8218 1.2012 1.2012 1.5167 1.5167 1.7398 1.7398 3.8876 3.8876 4.1806 4.1806 9.5004 9.5004 9.6748 9.6748 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 0.1666-0.0000 ( 5313 PWs) bands (ev): -13.8648 -13.8648 -13.7834 -13.7834 -11.0856 -11.0856 -10.9270 -10.9270 -3.1302 -3.1302 -2.8909 -2.8909 -1.2029 -1.2029 -1.1197 -1.1197 -0.1837 -0.1837 -0.1486 -0.1486 0.9158 0.9158 0.9772 0.9772 1.5792 1.5792 1.6368 1.6368 4.2833 4.2833 4.4119 4.4119 8.9825 8.9825 8.9915 8.9915 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 0.1666 0.1544 ( 5316 PWs) bands (ev): -13.8450 -13.8450 -13.8043 -13.8043 -11.0465 -11.0465 -10.9673 -10.9673 -2.9726 -2.9726 -2.8177 -2.8177 -1.5302 -1.5302 -1.3741 -1.3741 -0.2183 -0.2183 -0.1849 -0.1849 1.0958 1.0958 1.2466 1.2466 1.6855 1.6855 1.8546 1.8546 4.0776 4.0776 4.2202 4.2202 9.1931 9.1931 9.2088 9.2088 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 0.3199-0.0000 ( 5316 PWs) bands (ev): -13.8231 -13.8231 -13.7835 -13.7835 -11.0329 -11.0329 -10.9609 -10.9609 -3.0275 -3.0275 -2.9793 -2.9793 -1.2300 -1.2300 -1.1273 -1.1273 -0.5131 -0.5131 -0.2811 -0.2811 0.8538 0.8538 0.9499 0.9499 1.4306 1.4306 1.7419 1.7419 4.3003 4.3003 4.3573 4.3573 9.2935 9.2935 9.6443 9.6443 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 0.3199 0.1544 ( 5310 PWs) bands (ev): -13.8132 -13.8132 -13.7933 -13.7933 -11.0159 -11.0159 -10.9799 -10.9799 -2.9107 -2.9107 -2.8596 -2.8596 -1.4808 -1.4808 -1.4079 -1.4079 -0.5685 -0.5685 -0.4238 -0.4238 1.0678 1.0678 1.2914 1.2914 1.6527 1.6527 1.8157 1.8157 4.0837 4.0837 4.1766 4.1766 9.4489 9.4489 9.7831 9.7831 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 0.4732-0.0000 ( 5305 PWs) bands (ev): -13.8568 -13.8568 -13.7032 -13.7032 -11.0997 -11.0997 -10.8066 -10.8066 -3.0340 -3.0340 -2.7050 -2.7050 -1.5295 -1.5295 -1.1469 -1.1469 -0.7365 -0.7365 -0.6507 -0.6507 0.6307 0.6307 0.9553 0.9553 1.4432 1.4432 1.7961 1.7961 3.9591 3.9591 4.2138 4.2138 9.9005 9.9005 10.0956 10.0956 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 0.4732 0.1544 ( 5298 PWs) bands (ev): -13.8207 -13.8207 -13.7441 -13.7441 -11.0252 -11.0252 -10.8788 -10.8788 -2.9212 -2.9212 -2.7214 -2.7214 -1.4646 -1.4646 -1.3271 -1.3271 -0.8963 -0.8963 -0.7429 -0.7429 0.8874 0.8874 1.1426 1.1426 1.4732 1.4732 1.6697 1.6697 3.9638 3.9638 4.1423 4.1423 10.2221 10.2222 10.2661 10.2661 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 0.6264-0.0000 ( 5298 PWs) bands (ev): -13.8897 -13.8897 -13.6537 -13.6537 -11.1392 -11.1392 -10.6750 -10.6750 -2.9932 -2.9932 -2.4538 -2.4538 -1.8338 -1.8338 -1.1800 -1.1800 -0.8479 -0.8479 -0.5919 -0.5919 0.3952 0.3952 0.7997 0.7997 1.4485 1.4485 1.7982 1.7982 3.7180 3.7180 4.1320 4.1320 9.1857 9.1857 9.9064 9.9069 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 0.6264 0.1544 ( 5289 PWs) bands (ev): -13.8364 -13.8364 -13.7190 -13.7190 -11.0190 -11.0190 -10.7876 -10.7876 -2.8837 -2.8837 -2.6134 -2.6134 -1.7067 -1.7067 -1.3873 -1.3873 -0.7982 -0.7982 -0.5240 -0.5240 0.7078 0.7078 0.8802 0.8802 1.2538 1.2538 1.5181 1.5181 3.8053 3.8053 4.0265 4.0265 9.6883 9.6883 9.8118 9.8118 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 = 0.4286-0.2932-0.0000 ( 5292 PWs) bands (ev): -13.9204 -13.9204 -13.6497 -13.6497 -11.1652 -11.1652 -10.6233 -10.6233 -2.9927 -2.9927 -2.3514 -2.3514 -1.8312 -1.8312 -1.1804 -1.1804 -0.7247 -0.7247 -0.5206 -0.5206 0.4011 0.4011 0.6858 0.6858 1.3788 1.3788 1.7893 1.7893 3.6966 3.6966 4.1672 4.1672 9.1155 9.1155 9.4260 9.4260 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 = 0.4286-0.2932 0.1544 ( 5297 PWs) bands (ev): -13.8600 -13.8600 -13.7257 -13.7257 -11.0242 -11.0242 -10.7544 -10.7544 -2.8716 -2.8716 -2.5643 -2.5643 -1.7066 -1.7066 -1.3924 -1.3924 -0.5713 -0.5713 -0.3900 -0.3900 0.5676 0.5676 0.8787 0.8787 1.1187 1.1187 1.5266 1.5266 3.7301 3.7301 3.9668 3.9668 9.5393 9.5393 9.8262 9.8262 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 = 0.4286-0.1399-0.0000 ( 5316 PWs) bands (ev): -13.9358 -13.9358 -13.6835 -13.6835 -11.1766 -11.1766 -10.6730 -10.6730 -3.0541 -3.0541 -2.4098 -2.4098 -1.5275 -1.5275 -1.1537 -1.1537 -0.6484 -0.6484 -0.5589 -0.5589 0.6553 0.6553 0.9046 0.9046 1.4679 1.4679 1.7837 1.7837 3.7406 3.7406 4.1898 4.1898 9.3971 9.3971 10.1118 10.1119 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 = 0.4286-0.1399 0.1544 ( 5309 PWs) bands (ev): -13.8791 -13.8791 -13.7538 -13.7538 -11.0461 -11.0461 -10.7953 -10.7953 -2.9209 -2.9209 -2.6006 -2.6006 -1.4379 -1.4379 -1.2533 -1.2533 -0.6219 -0.6219 -0.4430 -0.4430 0.6874 0.6874 1.0847 1.0847 1.2624 1.2624 1.6299 1.6299 3.8407 3.8407 4.0764 4.0764 9.8594 9.8594 9.9846 9.9846 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 0.0133-0.0000 ( 5312 PWs) bands (ev): -13.9196 -13.9196 -13.7344 -13.7344 -11.1563 -11.1563 -10.7930 -10.7930 -3.1313 -3.1313 -2.6357 -2.6357 -1.2376 -1.2376 -1.1880 -1.1880 -0.4985 -0.4985 -0.2429 -0.2429 0.8952 0.8952 1.0709 1.0709 1.5364 1.5364 1.7205 1.7205 3.9764 3.9764 4.2926 4.2926 9.3565 9.3565 9.6906 9.6906 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 0.0133 0.1544 ( 5308 PWs) bands (ev): -13.8767 -13.8767 -13.7844 -13.7844 -11.0635 -11.0635 -10.8822 -10.8822 -2.9831 -2.9831 -2.6987 -2.6987 -1.4257 -1.4257 -1.2227 -1.2227 -0.4317 -0.4317 -0.3249 -0.3249 0.9125 0.9125 1.2782 1.2782 1.5058 1.5058 1.7679 1.7679 3.9908 3.9908 4.2071 4.2071 9.5076 9.5076 9.8271 9.8271 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 = 0.0000-0.1533 0.1544 ( 5327 PWs) bands (ev): -14.0460 -14.0460 -13.8911 -13.8911 -11.1518 -11.1518 -10.8248 -10.8248 -2.9957 -2.9957 -2.5165 -2.5165 -0.5951 -0.5951 -0.3835 -0.3835 0.0828 0.0828 0.1309 0.1309 0.9431 0.9431 1.2686 1.2686 1.7205 1.7205 1.8001 1.8001 3.8573 3.8573 4.2368 4.2368 8.5235 8.5235 8.8878 8.8878 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 = 0.0000-0.3065 0.1544 ( 5325 PWs) bands (ev): -13.9457 -13.9457 -13.8349 -13.8349 -11.1088 -11.1088 -10.8847 -10.8847 -3.0210 -3.0210 -2.6532 -2.6532 -1.2060 -1.2060 -0.9043 -0.9043 -0.1099 -0.1099 -0.0526 -0.0526 1.0584 1.0584 1.3740 1.3740 1.5999 1.5999 1.7980 1.7980 4.0052 4.0052 4.2826 4.2826 9.1402 9.1402 9.2895 9.2895 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 = 0.0000-0.4598 0.1544 ( 5316 PWs) bands (ev): -13.8450 -13.8450 -13.8043 -13.8043 -11.0465 -11.0465 -10.9673 -10.9673 -2.9727 -2.9727 -2.8177 -2.8177 -1.5303 -1.5303 -1.3740 -1.3740 -0.2183 -0.2183 -0.1848 -0.1848 1.0959 1.0959 1.2465 1.2465 1.6855 1.6855 1.8546 1.8546 4.0776 4.0776 4.2202 4.2202 9.1930 9.1930 9.2089 9.2089 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 =-0.1429-0.0555 0.1544 ( 5327 PWs) bands (ev): -14.0460 -14.0460 -13.8911 -13.8911 -11.1518 -11.1518 -10.8248 -10.8248 -2.9957 -2.9957 -2.5165 -2.5165 -0.5951 -0.5951 -0.3835 -0.3835 0.0828 0.0828 0.1309 0.1309 0.9431 0.9431 1.2686 1.2686 1.7205 1.7205 1.8001 1.8001 3.8573 3.8573 4.2368 4.2368 8.5235 8.5235 8.8878 8.8878 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 =-0.1429-0.2088 0.1544 ( 5331 PWs) bands (ev): -13.9761 -13.9761 -13.8574 -13.8574 -11.1283 -11.1283 -10.8853 -10.8853 -3.0271 -3.0271 -2.6260 -2.6260 -0.9937 -0.9937 -0.6675 -0.6675 -0.1670 -0.1670 -0.0790 -0.0790 1.1536 1.1536 1.4523 1.4523 1.6518 1.6518 1.8358 1.8358 3.9923 3.9923 4.3112 4.3112 8.8975 8.8975 9.2384 9.2384 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 =-0.1429-0.3621 0.1544 ( 5317 PWs) bands (ev): -13.8713 -13.8713 -13.8143 -13.8143 -11.0687 -11.0687 -10.9549 -10.9549 -2.9940 -2.9940 -2.7603 -2.7603 -1.3290 -1.3290 -1.1221 -1.1221 -0.4915 -0.4915 -0.3366 -0.3366 1.2300 1.2300 1.3789 1.3789 1.6477 1.6477 1.8484 1.8484 4.0708 4.0708 4.2557 4.2557 9.6221 9.6221 9.6995 9.6995 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 =-0.1429-0.5154 0.1544 ( 5310 PWs) bands (ev): -13.8132 -13.8132 -13.7933 -13.7933 -11.0159 -11.0159 -10.9799 -10.9799 -2.9107 -2.9107 -2.8596 -2.8596 -1.4808 -1.4808 -1.4079 -1.4079 -0.5685 -0.5685 -0.4238 -0.4238 1.0678 1.0678 1.2915 1.2915 1.6527 1.6527 1.8157 1.8157 4.0837 4.0837 4.1767 4.1767 9.4489 9.4489 9.7831 9.7831 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 0.4043 0.1544 ( 5308 PWs) bands (ev): -13.8767 -13.8767 -13.7844 -13.7844 -11.0635 -11.0635 -10.8822 -10.8822 -2.9831 -2.9831 -2.6987 -2.6987 -1.4257 -1.4257 -1.2227 -1.2227 -0.4317 -0.4317 -0.3249 -0.3249 0.9125 0.9125 1.2782 1.2782 1.5058 1.5058 1.7679 1.7679 3.9908 3.9908 4.2071 4.2071 9.5076 9.5076 9.8271 9.8271 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 0.2510 0.1544 ( 5331 PWs) bands (ev): -13.9730 -13.9730 -13.8307 -13.8307 -11.1055 -11.1055 -10.8119 -10.8119 -2.9719 -2.9719 -2.5603 -2.5603 -0.9461 -0.9461 -0.8231 -0.8231 -0.2452 -0.2452 -0.1580 -0.1580 0.8218 0.8218 1.2012 1.2012 1.5167 1.5167 1.7398 1.7398 3.8876 3.8876 4.1806 4.1806 9.5004 9.5004 9.6748 9.6749 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 0.0977 0.1544 ( 5338 PWs) bands (ev): -14.0436 -14.0436 -13.8804 -13.8804 -11.1401 -11.1401 -10.7940 -10.7940 -2.9629 -2.9629 -2.4806 -2.4806 -0.4587 -0.4587 -0.3600 -0.3600 -0.1353 -0.1353 0.0013 0.0013 0.7983 0.7983 1.1193 1.1193 1.6704 1.6704 1.8036 1.8036 3.8032 3.8032 4.1579 4.1579 8.9132 8.9132 9.1224 9.1224 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 =-0.2857-0.1111 0.1544 ( 5325 PWs) bands (ev): -13.9457 -13.9457 -13.8349 -13.8349 -11.1088 -11.1088 -10.8847 -10.8847 -3.0210 -3.0210 -2.6532 -2.6532 -1.2060 -1.2060 -0.9043 -0.9043 -0.1099 -0.1099 -0.0526 -0.0526 1.0584 1.0584 1.3740 1.3740 1.5999 1.5999 1.7980 1.7980 4.0052 4.0052 4.2826 4.2826 9.1402 9.1402 9.2895 9.2895 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 =-0.2857-0.2644 0.1544 ( 5317 PWs) bands (ev): -13.8713 -13.8713 -13.8143 -13.8143 -11.0687 -11.0687 -10.9549 -10.9549 -2.9940 -2.9940 -2.7603 -2.7603 -1.3290 -1.3290 -1.1221 -1.1221 -0.4915 -0.4915 -0.3366 -0.3366 1.2300 1.2300 1.3789 1.3789 1.6477 1.6477 1.8484 1.8484 4.0708 4.0708 4.2557 4.2557 9.6221 9.6221 9.6995 9.6995 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 =-0.2857-0.4176 0.1544 ( 5304 PWs) bands (ev): -13.7995 -13.7995 -13.7890 -13.7890 -11.0011 -11.0011 -10.9845 -10.9845 -2.8887 -2.8887 -2.8476 -2.8476 -1.2936 -1.2936 -1.2342 -1.2342 -0.9683 -0.9683 -0.7673 -0.7673 1.0972 1.0972 1.3436 1.3436 1.6304 1.6304 1.7438 1.7438 4.0875 4.0875 4.1591 4.1591 10.3636 10.3636 10.6105 10.6105 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 =-0.2857-0.5709 0.1544 ( 5298 PWs) bands (ev): -13.8207 -13.8207 -13.7441 -13.7441 -11.0252 -11.0252 -10.8788 -10.8788 -2.9212 -2.9212 -2.7215 -2.7215 -1.4646 -1.4646 -1.3271 -1.3271 -0.8963 -0.8963 -0.7429 -0.7429 0.8873 0.8873 1.1426 1.1426 1.4732 1.4732 1.6697 1.6697 3.9637 3.9637 4.1423 4.1423 10.2221 10.2222 10.2661 10.2661 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 0.3487 0.1544 ( 5309 PWs) bands (ev): -13.8791 -13.8791 -13.7538 -13.7538 -11.0461 -11.0461 -10.7953 -10.7953 -2.9209 -2.9209 -2.6006 -2.6006 -1.4379 -1.4379 -1.2533 -1.2533 -0.6219 -0.6219 -0.4430 -0.4430 0.6874 0.6874 1.0847 1.0847 1.2624 1.2624 1.6299 1.6299 3.8407 3.8407 4.0764 4.0764 9.8594 9.8594 9.9846 9.9846 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 0.1955 0.1544 ( 5333 PWs) bands (ev): -13.9433 -13.9433 -13.7956 -13.7956 -11.0765 -11.0765 -10.7721 -10.7721 -2.9227 -2.9227 -2.5327 -2.5327 -1.1419 -1.1419 -0.9591 -0.9591 -0.4251 -0.4251 -0.2729 -0.2729 0.6312 0.6312 1.0379 1.0379 1.3474 1.3474 1.6980 1.6980 3.7918 3.7918 4.0696 4.0696 9.7878 9.7878 10.0416 10.0417 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 0.0422 0.1544 ( 5331 PWs) bands (ev): -13.9730 -13.9730 -13.8307 -13.8307 -11.1055 -11.1055 -10.8119 -10.8119 -2.9719 -2.9719 -2.5603 -2.5603 -0.9461 -0.9461 -0.8231 -0.8231 -0.2452 -0.2452 -0.1580 -0.1580 0.8218 0.8218 1.2012 1.2012 1.5167 1.5167 1.7398 1.7398 3.8876 3.8876 4.1806 4.1806 9.5004 9.5004 9.6749 9.6749 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 =-0.4286-0.1666 0.1544 ( 5316 PWs) bands (ev): -13.8450 -13.8450 -13.8043 -13.8043 -11.0465 -11.0465 -10.9673 -10.9673 -2.9727 -2.9727 -2.8177 -2.8177 -1.5303 -1.5303 -1.3740 -1.3740 -0.2183 -0.2183 -0.1848 -0.1848 1.0959 1.0959 1.2465 1.2465 1.6855 1.6855 1.8546 1.8546 4.0776 4.0776 4.2202 4.2202 9.1930 9.1930 9.2089 9.2089 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 =-0.4286-0.3199 0.1544 ( 5310 PWs) bands (ev): -13.8132 -13.8132 -13.7933 -13.7933 -11.0159 -11.0159 -10.9799 -10.9799 -2.9107 -2.9107 -2.8596 -2.8596 -1.4808 -1.4808 -1.4079 -1.4079 -0.5685 -0.5685 -0.4238 -0.4238 1.0678 1.0678 1.2915 1.2915 1.6527 1.6527 1.8157 1.8157 4.0837 4.0837 4.1767 4.1767 9.4489 9.4489 9.7831 9.7831 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 =-0.4286-0.4732 0.1544 ( 5298 PWs) bands (ev): -13.8207 -13.8207 -13.7441 -13.7441 -11.0252 -11.0252 -10.8788 -10.8788 -2.9212 -2.9212 -2.7215 -2.7215 -1.4646 -1.4646 -1.3271 -1.3271 -0.8963 -0.8963 -0.7429 -0.7429 0.8873 0.8873 1.1426 1.1426 1.4732 1.4732 1.6697 1.6697 3.9637 3.9637 4.1423 4.1423 10.2221 10.2222 10.2661 10.2661 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 =-0.4286-0.6264 0.1544 ( 5289 PWs) bands (ev): -13.8364 -13.8364 -13.7190 -13.7190 -11.0190 -11.0190 -10.7876 -10.7876 -2.8837 -2.8837 -2.6134 -2.6134 -1.7067 -1.7067 -1.3873 -1.3873 -0.7981 -0.7981 -0.5240 -0.5240 0.7077 0.7077 0.8802 0.8802 1.2538 1.2538 1.5181 1.5181 3.8053 3.8053 4.0265 4.0265 9.6883 9.6883 9.8118 9.8118 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 0.2932 0.1544 ( 5297 PWs) bands (ev): -13.8600 -13.8600 -13.7257 -13.7257 -11.0242 -11.0242 -10.7544 -10.7544 -2.8716 -2.8716 -2.5643 -2.5643 -1.7066 -1.7066 -1.3924 -1.3924 -0.5713 -0.5713 -0.3900 -0.3900 0.5676 0.5676 0.8787 0.8787 1.1187 1.1187 1.5266 1.5266 3.7301 3.7301 3.9668 3.9668 9.5393 9.5393 9.8262 9.8262 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 0.1399 0.1544 ( 5309 PWs) bands (ev): -13.8791 -13.8791 -13.7538 -13.7538 -11.0461 -11.0461 -10.7953 -10.7953 -2.9209 -2.9209 -2.6006 -2.6006 -1.4379 -1.4379 -1.2532 -1.2532 -0.6219 -0.6219 -0.4430 -0.4430 0.6874 0.6874 1.0847 1.0847 1.2624 1.2624 1.6299 1.6299 3.8407 3.8407 4.0764 4.0764 9.8594 9.8594 9.9846 9.9846 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 =-0.4286-0.0133 0.1544 ( 5308 PWs) bands (ev): -13.8767 -13.8767 -13.7844 -13.7844 -11.0635 -11.0635 -10.8822 -10.8822 -2.9831 -2.9831 -2.6986 -2.6986 -1.4257 -1.4257 -1.2227 -1.2227 -0.4317 -0.4317 -0.3249 -0.3249 0.9125 0.9125 1.2782 1.2782 1.5058 1.5058 1.7679 1.7679 3.9908 3.9908 4.2071 4.2071 9.5077 9.5077 9.8271 9.8271 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 2.8795 ev ! total energy = -119.29229375 Ry Harris-Foulkes estimate = -119.29229375 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.89700024 Ry hartree contribution = 17.08833338 Ry xc contribution = -34.56034833 Ry ewald contribution = -88.92327856 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Br.save init_run : 1.38s CPU 1.47s WALL ( 1 calls) electrons : 43.21s CPU 47.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.36s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.72s CPU 41.34s WALL ( 9 calls) sum_band : 5.38s CPU 5.45s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.04s CPU 0.04s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1406 calls) cegterg : 36.85s CPU 37.42s WALL ( 666 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.19s WALL ( 666 calls) addusdens : 0.03s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 25.96s CPU 26.44s WALL ( 2704 calls) s_psi : 0.42s CPU 0.46s WALL ( 2704 calls) g_psi : 0.09s CPU 0.07s WALL ( 1964 calls) cdiaghg : 8.18s CPU 8.33s WALL ( 2556 calls) cegterg:over : 0.94s CPU 0.97s WALL ( 1964 calls) cegterg:upda : 0.94s CPU 0.88s WALL ( 1964 calls) cegterg:last : 0.32s CPU 0.36s WALL ( 666 calls) cdiaghg:chol : 0.53s CPU 0.47s WALL ( 2556 calls) cdiaghg:inve : 0.11s CPU 0.18s WALL ( 2556 calls) cdiaghg:para : 0.46s CPU 0.53s WALL ( 5112 calls) Called by h_psi: h_psi:vloc : 24.69s CPU 25.05s WALL ( 2704 calls) h_psi:vnl : 1.20s CPU 1.31s WALL ( 2704 calls) add_vuspsi : 0.49s CPU 0.54s WALL ( 2704 calls) General routines calbec : 0.93s CPU 0.98s WALL ( 3370 calls) fft : 0.03s CPU 0.06s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 27.53s CPU 28.00s WALL ( 302416 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.34s CPU 9.59s WALL ( 302761 calls) PWSCF : 47.66s CPU 59.74s WALL This run was terminated on: 16: 3:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=