Program PWSCF v.5.1.1 starts on 19Jul2015 at 13:44:23 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 19 5 1560 392 63 Max 49 20 6 1566 410 67 Sum 2347 955 283 75089 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.6321 a.u. unit-cell volume = 454.8143 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.632098 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 75089 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 114, 36) NL pseudopotentials 0.06 Mb ( 57, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1566) G-vector shells 0.00 Mb ( 447) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 114, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 27.99643, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 38.8 secs per-process dynamical memory: 35.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 4.0 total cpu time spent up to now is 51.3 secs total energy = -325.80000136 Ry Harris-Foulkes estimate = -325.80128393 Ry estimated scf accuracy < 0.01503721 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -325.79982508 Ry Harris-Foulkes estimate = -325.80030613 Ry estimated scf accuracy < 0.00635379 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 59.2 secs total energy = -325.80015802 Ry Harris-Foulkes estimate = -325.80018704 Ry estimated scf accuracy < 0.00046087 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.6 total cpu time spent up to now is 64.0 secs total energy = -325.80022022 Ry Harris-Foulkes estimate = -325.80020950 Ry estimated scf accuracy < 0.00001176 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 69.4 secs total energy = -325.80022578 Ry Harris-Foulkes estimate = -325.80022297 Ry estimated scf accuracy < 0.00000251 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 1.5 total cpu time spent up to now is 73.2 secs total energy = -325.80022773 Ry Harris-Foulkes estimate = -325.80022596 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.2 total cpu time spent up to now is 77.5 secs total energy = -325.80022867 Ry Harris-Foulkes estimate = -325.80022784 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 83.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -16.9626 -16.9626 -16.9626 -16.9626 -14.0052 -14.0052 -13.9841 -13.9841 -13.9841 -13.9841 -8.2089 -8.2089 -8.2089 -8.2089 -7.7671 -7.7671 -7.7450 -7.7450 -7.7450 -7.7450 -4.7840 -4.7840 5.0382 5.0382 5.5977 5.5977 7.7094 7.7094 7.7094 7.7094 9.5858 9.5858 9.9424 9.9424 9.9424 9.9424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2385 PWs) bands (ev): -16.9624 -16.9623 -16.9619 -16.9619 -14.0042 -14.0042 -13.9843 -13.9843 -13.9829 -13.9824 -8.2107 -8.2102 -8.2102 -8.2063 -7.7677 -7.7677 -7.7470 -7.7470 -7.7454 -7.7421 -4.6278 -4.6278 3.8195 3.8195 5.7893 5.7893 7.3801 7.3857 7.5555 7.5555 9.9167 9.9167 10.3489 10.3739 10.4170 10.4170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2403 PWs) bands (ev): -16.9619 -16.9618 -16.9603 -16.9603 -14.0022 -14.0022 -13.9848 -13.9848 -13.9798 -13.9791 -8.2140 -8.2140 -8.2110 -8.2055 -7.7698 -7.7698 -7.7512 -7.7512 -7.7436 -7.7395 -4.2166 -4.2166 2.1887 2.1887 5.5460 5.5460 6.8845 6.8913 7.1074 7.1074 10.4265 10.4265 10.8434 10.8757 12.0289 12.0289 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 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2407 PWs) bands (ev): -16.9615 -16.9615 -16.9591 -16.9591 -14.0006 -14.0006 -13.9851 -13.9851 -13.9771 -13.9768 -8.2169 -8.2169 -8.2092 -8.2067 -7.7715 -7.7715 -7.7539 -7.7539 -7.7406 -7.7387 -3.7887 -3.7887 1.0725 1.0725 5.3311 5.3311 6.5952 6.5981 6.8118 6.8118 10.5917 10.5917 10.9234 10.9348 13.2210 13.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2385 PWs) bands (ev): -16.9624 -16.9623 -16.9619 -16.9619 -14.0042 -14.0042 -13.9843 -13.9843 -13.9829 -13.9824 -8.2107 -8.2102 -8.2102 -8.2063 -7.7677 -7.7677 -7.7470 -7.7470 -7.7454 -7.7421 -4.6278 -4.6278 3.8195 3.8195 5.7893 5.7893 7.3801 7.3857 7.5555 7.5555 9.9167 9.9167 10.3489 10.3739 10.4170 10.4170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2385 PWs) bands (ev): -16.9622 -16.9622 -16.9617 -16.9617 -14.0040 -14.0040 -13.9835 -13.9835 -13.9829 -13.9829 -8.2125 -8.2125 -8.2067 -8.2067 -7.7684 -7.7684 -7.7465 -7.7465 -7.7441 -7.7441 -4.5750 -4.5750 3.6618 3.6618 5.5583 5.5583 6.8560 6.8560 8.3596 8.3596 9.1280 9.1280 10.6875 10.6875 11.0484 11.0484 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 0.1650 0.2916 ( 2391 PWs) bands (ev): -16.9618 -16.9617 -16.9605 -16.9604 -14.0028 -14.0021 -13.9837 -13.9837 -13.9808 -13.9800 -8.2184 -8.2137 -8.2079 -8.2036 -7.7746 -7.7674 -7.7493 -7.7477 -7.7441 -7.7409 -4.2446 -4.2433 2.3825 2.5398 4.8919 5.4806 6.1548 6.2681 8.1652 8.6349 9.3987 9.5475 11.2020 11.4761 11.7551 11.7692 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 0.1650 0.4666 ( 2396 PWs) bands (ev): -16.9614 -16.9612 -16.9594 -16.9591 -14.0014 -13.9999 -13.9844 -13.9838 -13.9781 -13.9775 -8.2249 -8.2146 -8.2073 -8.2021 -7.7816 -7.7647 -7.7533 -7.7502 -7.7409 -7.7388 -3.7982 -3.7961 1.2095 1.3793 4.4010 5.1894 5.6525 5.9362 7.9497 8.3299 10.1772 10.3052 11.5187 11.5429 12.2574 12.3622 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 0.1650-0.5832 ( 2396 PWs) bands (ev): -16.9611 -16.9611 -16.9592 -16.9586 -14.0009 -13.9991 -13.9847 -13.9837 -13.9771 -13.9770 -8.2272 -8.2153 -8.2055 -8.2026 -7.7841 -7.7623 -7.7559 -7.7511 -7.7392 -7.7386 -3.6269 -3.6249 0.8412 1.0189 4.1745 4.9626 5.6892 5.9955 7.8371 8.1900 10.5362 10.5393 11.2988 11.3105 13.2014 13.6438 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 0.1650-0.4082 ( 2394 PWs) bands (ev): -16.9614 -16.9614 -16.9600 -16.9593 -14.0018 -14.0003 -13.9847 -13.9837 -13.9790 -13.9781 -8.2233 -8.2152 -8.2047 -8.2041 -7.7802 -7.7639 -7.7534 -7.7502 -7.7418 -7.7388 -3.9467 -3.9441 1.5354 1.7508 4.2947 5.1445 6.0199 6.3868 7.9045 8.2755 10.5893 10.6102 11.0252 11.0351 12.1374 12.2068 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 0.1650-0.2333 ( 2411 PWs) bands (ev): -16.9620 -16.9619 -16.9612 -16.9608 -14.0033 -14.0026 -13.9844 -13.9840 -13.9815 -13.9806 -8.2157 -8.2137 -8.2077 -8.2048 -7.7729 -7.7661 -7.7498 -7.7483 -7.7446 -7.7408 -4.3844 -4.3830 2.7595 2.9843 4.8811 5.7868 6.4353 6.9352 7.9098 8.2570 10.0028 10.1587 10.4113 10.4469 11.3482 11.6178 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 0.3299-0.1166 ( 2403 PWs) bands (ev): -16.9619 -16.9618 -16.9603 -16.9603 -14.0022 -14.0022 -13.9848 -13.9848 -13.9798 -13.9791 -8.2140 -8.2140 -8.2110 -8.2055 -7.7698 -7.7698 -7.7512 -7.7512 -7.7436 -7.7395 -4.2166 -4.2166 2.1887 2.1887 5.5460 5.5460 6.8845 6.8913 7.1074 7.1074 10.4265 10.4265 10.8434 10.8757 12.0289 12.0289 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 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2391 PWs) bands (ev): -16.9618 -16.9617 -16.9605 -16.9604 -14.0028 -14.0021 -13.9837 -13.9837 -13.9808 -13.9800 -8.2184 -8.2137 -8.2079 -8.2036 -7.7746 -7.7674 -7.7493 -7.7477 -7.7441 -7.7409 -4.2446 -4.2433 2.3825 2.5398 4.8919 5.4806 6.1548 6.2681 8.1652 8.6349 9.3987 9.5475 11.2020 11.4761 11.7551 11.7692 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 0.3299 0.2333 ( 2417 PWs) bands (ev): -16.9615 -16.9615 -16.9598 -16.9598 -14.0020 -14.0020 -13.9821 -13.9821 -13.9800 -13.9800 -8.2195 -8.2195 -8.2040 -8.2040 -7.7745 -7.7745 -7.7451 -7.7451 -7.7440 -7.7440 -4.0131 -4.0131 1.9696 1.9696 4.8163 4.8163 5.8243 5.8243 8.1758 8.1758 9.0486 9.0486 12.2313 12.2313 12.9734 12.9734 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 0.3299 0.4082 ( 2399 PWs) bands (ev): -16.9613 -16.9608 -16.9589 -16.9589 -14.0016 -14.0001 -13.9821 -13.9817 -13.9785 -13.9780 -8.2277 -8.2183 -8.2046 -8.1998 -7.7850 -7.7698 -7.7471 -7.7469 -7.7406 -7.7406 -3.6349 -3.6334 1.0985 1.2767 4.0597 4.7045 5.2541 5.4230 8.2379 8.4227 9.1841 9.4868 12.1654 12.3138 13.1153 13.2197 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 0.3299-0.6415 ( 2393 PWs) bands (ev): -16.9609 -16.9604 -16.9588 -16.9584 -14.0009 -13.9983 -13.9828 -13.9812 -13.9779 -13.9778 -8.2335 -8.2174 -8.2040 -8.1970 -7.7918 -7.7642 -7.7509 -7.7488 -7.7386 -7.7380 -3.3995 -3.3987 0.6576 0.9446 3.4306 4.2846 5.1834 5.4207 8.2930 8.4667 10.5679 11.1527 12.0585 12.1240 12.7646 12.8673 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 0.3299-0.4666 ( 2373 PWs) bands (ev): -16.9608 -16.9607 -16.9595 -16.9585 -14.0009 -13.9983 -13.9839 -13.9818 -13.9787 -13.9777 -8.2318 -8.2166 -8.2033 -8.1983 -7.7898 -7.7611 -7.7540 -7.7494 -7.7390 -7.7376 -3.5717 -3.5692 0.9161 1.2477 3.4017 4.3048 5.5645 5.8172 8.3544 8.6349 11.1110 11.4504 11.9140 11.9890 12.1504 12.1678 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 0.3299-0.2916 ( 2394 PWs) bands (ev): -16.9614 -16.9614 -16.9600 -16.9593 -14.0018 -14.0003 -13.9847 -13.9837 -13.9790 -13.9781 -8.2233 -8.2152 -8.2047 -8.2041 -7.7802 -7.7639 -7.7534 -7.7502 -7.7418 -7.7388 -3.9467 -3.9441 1.5354 1.7508 4.2947 5.1445 6.0199 6.3868 7.9045 8.2755 10.5893 10.6102 11.0252 11.0351 12.1374 12.2068 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 0.4949-0.1750 ( 2407 PWs) bands (ev): -16.9615 -16.9615 -16.9591 -16.9591 -14.0006 -14.0006 -13.9851 -13.9851 -13.9771 -13.9768 -8.2169 -8.2169 -8.2092 -8.2067 -7.7715 -7.7715 -7.7539 -7.7539 -7.7406 -7.7387 -3.7887 -3.7887 1.0725 1.0725 5.3311 5.3311 6.5952 6.5981 6.8118 6.8118 10.5917 10.5917 10.9234 10.9348 13.2210 13.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2396 PWs) bands (ev): -16.9614 -16.9612 -16.9594 -16.9591 -14.0014 -13.9999 -13.9844 -13.9838 -13.9781 -13.9775 -8.2249 -8.2146 -8.2073 -8.2021 -7.7816 -7.7647 -7.7533 -7.7502 -7.7409 -7.7388 -3.7982 -3.7961 1.2095 1.3793 4.4010 5.1894 5.6525 5.9362 7.9497 8.3299 10.1772 10.3052 11.5187 11.5429 12.2574 12.3622 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 0.4949 0.1750 ( 2399 PWs) bands (ev): -16.9613 -16.9608 -16.9589 -16.9589 -14.0016 -14.0001 -13.9821 -13.9817 -13.9785 -13.9780 -8.2277 -8.2183 -8.2046 -8.1998 -7.7850 -7.7698 -7.7471 -7.7469 -7.7406 -7.7406 -3.6349 -3.6334 1.0985 1.2767 4.0597 4.7045 5.2541 5.4230 8.2379 8.4227 9.1841 9.4868 12.1654 12.3138 13.1153 13.2197 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 0.4949 0.3499 ( 2402 PWs) bands (ev): -16.9609 -16.9609 -16.9582 -16.9582 -14.0009 -14.0009 -13.9811 -13.9811 -13.9771 -13.9771 -8.2247 -8.2247 -8.2018 -8.2018 -7.7800 -7.7800 -7.7438 -7.7438 -7.7416 -7.7416 -3.3899 -3.3899 0.7519 0.7519 4.3308 4.3308 5.2569 5.2569 7.9657 7.9657 8.3943 8.3943 13.7154 13.7154 14.8261 14.8262 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 = 0.0000 0.4949-0.6999 ( 2408 PWs) bands (ev): -16.9611 -16.9603 -16.9582 -16.9581 -14.0012 -13.9994 -13.9813 -13.9805 -13.9774 -13.9771 -8.2318 -8.2203 -8.2032 -8.1982 -7.7896 -7.7714 -7.7467 -7.7455 -7.7404 -7.7386 -3.2740 -3.2734 0.5139 0.6907 3.7488 4.3785 4.9585 5.1285 8.1059 8.2088 8.9445 9.2517 13.2187 13.6473 14.2176 14.4551 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 0.4949-0.5249 ( 2393 PWs) bands (ev): -16.9609 -16.9604 -16.9588 -16.9584 -14.0009 -13.9983 -13.9828 -13.9812 -13.9779 -13.9778 -8.2335 -8.2174 -8.2040 -8.1970 -7.7918 -7.7642 -7.7509 -7.7488 -7.7386 -7.7380 -3.3995 -3.3987 0.6576 0.9446 3.4306 4.2846 5.1834 5.4207 8.2930 8.4667 10.5679 11.1527 12.0585 12.1240 12.7646 12.8673 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 0.4949-0.3499 ( 2396 PWs) bands (ev): -16.9611 -16.9611 -16.9592 -16.9586 -14.0009 -13.9991 -13.9847 -13.9837 -13.9771 -13.9770 -8.2272 -8.2153 -8.2055 -8.2026 -7.7841 -7.7623 -7.7559 -7.7511 -7.7392 -7.7386 -3.6269 -3.6249 0.8412 1.0189 4.1745 4.9626 5.6892 5.9955 7.8371 8.1900 10.5362 10.5393 11.2988 11.3105 13.2014 13.6438 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 0.2474-0.1750 ( 2391 PWs) bands (ev): -16.9618 -16.9617 -16.9605 -16.9604 -14.0028 -14.0021 -13.9837 -13.9837 -13.9808 -13.9800 -8.2184 -8.2137 -8.2079 -8.2036 -7.7746 -7.7674 -7.7493 -7.7477 -7.7441 -7.7409 -4.2446 -4.2433 2.3825 2.5398 4.8919 5.4806 6.1548 6.2681 8.1652 8.6349 9.3987 9.5475 11.2020 11.4761 11.7551 11.7692 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 0.2474-0.0000 ( 2411 PWs) bands (ev): -16.9620 -16.9619 -16.9612 -16.9608 -14.0033 -14.0026 -13.9844 -13.9840 -13.9815 -13.9806 -8.2157 -8.2137 -8.2077 -8.2048 -7.7729 -7.7661 -7.7498 -7.7483 -7.7446 -7.7408 -4.3844 -4.3830 2.7595 2.9843 4.8811 5.7868 6.4353 6.9352 7.9098 8.2570 10.0028 10.1587 10.4113 10.4469 11.3482 11.6178 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 0.2474 0.3499 ( 2403 PWs) bands (ev): -16.9615 -16.9610 -16.9599 -16.9593 -14.0019 -14.0002 -13.9836 -13.9825 -13.9795 -13.9784 -8.2255 -8.2162 -8.2050 -8.2012 -7.7829 -7.7657 -7.7504 -7.7483 -7.7419 -7.7395 -3.8835 -3.8809 1.5242 1.7748 4.0785 4.9989 5.3856 5.9792 8.4975 9.2931 9.5580 9.6456 11.2603 11.4622 12.1056 12.6836 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 0.2474-0.6999 ( 2404 PWs) bands (ev): -16.9611 -16.9603 -16.9593 -16.9585 -14.0010 -13.9984 -13.9834 -13.9819 -13.9783 -13.9775 -8.2320 -8.2171 -8.2036 -8.1985 -7.7902 -7.7625 -7.7528 -7.7493 -7.7397 -7.7376 -3.5193 -3.5174 0.8216 1.1072 3.5887 4.5069 5.0712 5.5625 8.6181 9.2555 10.2266 10.5188 11.4544 11.8553 12.5130 13.0265 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 0.4124-0.2333 ( 2396 PWs) bands (ev): -16.9614 -16.9612 -16.9594 -16.9591 -14.0014 -13.9999 -13.9844 -13.9838 -13.9781 -13.9775 -8.2249 -8.2146 -8.2073 -8.2021 -7.7816 -7.7647 -7.7533 -7.7502 -7.7409 -7.7388 -3.7982 -3.7961 1.2095 1.3793 4.4010 5.1894 5.6525 5.9362 7.9497 8.3299 10.1772 10.3052 11.5187 11.5429 12.2574 12.3622 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 0.4124-0.0583 ( 2394 PWs) bands (ev): -16.9614 -16.9614 -16.9600 -16.9593 -14.0018 -14.0003 -13.9847 -13.9837 -13.9790 -13.9781 -8.2233 -8.2152 -8.2047 -8.2041 -7.7802 -7.7639 -7.7534 -7.7502 -7.7418 -7.7388 -3.9467 -3.9441 1.5354 1.7508 4.2947 5.1445 6.0199 6.3868 7.9045 8.2755 10.5893 10.6102 11.0252 11.0351 12.1374 12.2068 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 0.4124 0.1166 ( 2403 PWs) bands (ev): -16.9615 -16.9610 -16.9599 -16.9593 -14.0019 -14.0002 -13.9836 -13.9825 -13.9795 -13.9784 -8.2255 -8.2162 -8.2050 -8.2012 -7.7829 -7.7657 -7.7504 -7.7483 -7.7419 -7.7395 -3.8835 -3.8809 1.5242 1.7748 4.0785 4.9989 5.3856 5.9792 8.4975 9.2931 9.5580 9.6456 11.2603 11.4622 12.1056 12.6836 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 0.4124 0.2916 ( 2399 PWs) bands (ev): -16.9613 -16.9608 -16.9589 -16.9589 -14.0016 -14.0001 -13.9821 -13.9817 -13.9785 -13.9780 -8.2277 -8.2183 -8.2046 -8.1998 -7.7850 -7.7698 -7.7471 -7.7469 -7.7406 -7.7406 -3.6349 -3.6334 1.0985 1.2767 4.0597 4.7045 5.2541 5.4230 8.2379 8.4227 9.1841 9.4868 12.1654 12.3138 13.1153 13.2197 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 0.4124-0.7582 ( 2389 PWs) bands (ev): -16.9612 -16.9601 -16.9586 -16.9583 -14.0012 -13.9988 -13.9816 -13.9806 -13.9783 -13.9775 -8.2328 -8.2191 -8.2027 -8.1976 -7.7915 -7.7672 -7.7484 -7.7464 -7.7408 -7.7375 -3.3577 -3.3575 0.6439 0.8869 3.6559 4.4711 4.7106 5.0333 8.6518 9.2735 9.3281 9.4630 11.9703 12.3423 13.3434 14.0415 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 0.4124-0.5832 ( 2387 PWs) bands (ev): -16.9610 -16.9596 -16.9588 -16.9584 -14.0009 -13.9977 -13.9818 -13.9800 -13.9791 -13.9780 -8.2356 -8.2186 -8.2020 -8.1959 -7.7950 -7.7628 -7.7508 -7.7481 -7.7398 -7.7362 -3.3015 -3.3010 0.5577 0.8815 3.3135 4.2540 4.6326 5.0127 8.9371 9.5203 10.6145 11.1798 11.6542 11.8615 12.0909 12.1987 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 0.4124-0.4082 ( 2404 PWs) bands (ev): -16.9611 -16.9603 -16.9593 -16.9585 -14.0010 -13.9984 -13.9834 -13.9819 -13.9783 -13.9775 -8.2320 -8.2171 -8.2036 -8.1985 -7.7902 -7.7625 -7.7528 -7.7493 -7.7397 -7.7376 -3.5193 -3.5174 0.8216 1.1072 3.5887 4.5069 5.0712 5.5625 8.6181 9.2555 10.2266 10.5188 11.4544 11.8553 12.5130 13.0265 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 = 0.1429-0.5774 0.1166 ( 2396 PWs) bands (ev): -16.9611 -16.9611 -16.9592 -16.9586 -14.0009 -13.9991 -13.9847 -13.9837 -13.9771 -13.9770 -8.2272 -8.2153 -8.2055 -8.2026 -7.7841 -7.7623 -7.7559 -7.7511 -7.7392 -7.7386 -3.6269 -3.6249 0.8412 1.0189 4.1745 4.9626 5.6892 5.9955 7.8371 8.1900 10.5362 10.5393 11.2988 11.3105 13.2014 13.6438 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 = 0.1429-0.5774 0.4666 ( 2404 PWs) bands (ev): -16.9611 -16.9603 -16.9593 -16.9585 -14.0010 -13.9984 -13.9834 -13.9819 -13.9783 -13.9775 -8.2320 -8.2171 -8.2036 -8.1985 -7.7902 -7.7625 -7.7528 -7.7493 -7.7397 -7.7376 -3.5193 -3.5174 0.8216 1.1072 3.5887 4.5069 5.0712 5.5625 8.6181 9.2555 10.2266 10.5188 11.4544 11.8553 12.5130 13.0265 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 = 0.1429-0.5774 0.6415 ( 2389 PWs) bands (ev): -16.9612 -16.9601 -16.9586 -16.9583 -14.0012 -13.9988 -13.9816 -13.9806 -13.9783 -13.9775 -8.2328 -8.2191 -8.2027 -8.1976 -7.7915 -7.7672 -7.7484 -7.7464 -7.7408 -7.7375 -3.3577 -3.3575 0.6439 0.8869 3.6559 4.4711 4.7106 5.0333 8.6518 9.2735 9.3281 9.4630 11.9703 12.3423 13.3434 14.0415 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 = 0.1429-0.5774-0.4082 ( 2408 PWs) bands (ev): -16.9611 -16.9603 -16.9582 -16.9581 -14.0012 -13.9994 -13.9813 -13.9805 -13.9774 -13.9771 -8.2318 -8.2203 -8.2032 -8.1982 -7.7896 -7.7714 -7.7467 -7.7455 -7.7404 -7.7386 -3.2740 -3.2734 0.5139 0.6907 3.7488 4.3785 4.9585 5.1285 8.1059 8.2089 8.9445 9.2517 13.2187 13.6473 14.2176 14.4551 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 = 0.2857-0.6598 0.0583 ( 2393 PWs) bands (ev): -16.9609 -16.9604 -16.9588 -16.9584 -14.0009 -13.9983 -13.9828 -13.9812 -13.9779 -13.9778 -8.2335 -8.2174 -8.2040 -8.1970 -7.7918 -7.7642 -7.7509 -7.7488 -7.7386 -7.7380 -3.3995 -3.3987 0.6576 0.9446 3.4306 4.2846 5.1834 5.4207 8.2930 8.4667 10.5679 11.1527 12.0585 12.1240 12.7646 12.8673 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 = 0.2857-0.6598 0.2333 ( 2404 PWs) bands (ev): -16.9611 -16.9603 -16.9593 -16.9585 -14.0010 -13.9984 -13.9834 -13.9819 -13.9783 -13.9775 -8.2320 -8.2171 -8.2036 -8.1985 -7.7902 -7.7625 -7.7528 -7.7493 -7.7397 -7.7376 -3.5193 -3.5174 0.8216 1.1072 3.5887 4.5069 5.0712 5.5625 8.6181 9.2555 10.2266 10.5188 11.4544 11.8553 12.5130 13.0265 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 = 0.2857-0.6598 0.4082 ( 2373 PWs) bands (ev): -16.9608 -16.9607 -16.9595 -16.9585 -14.0009 -13.9983 -13.9839 -13.9818 -13.9787 -13.9777 -8.2318 -8.2166 -8.2033 -8.1983 -7.7898 -7.7611 -7.7540 -7.7494 -7.7390 -7.7376 -3.5717 -3.5692 0.9161 1.2477 3.4017 4.3048 5.5645 5.8172 8.3544 8.6349 11.1110 11.4504 11.9140 11.9890 12.1504 12.1678 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 = 0.2857-0.6598-0.2916 ( 2387 PWs) bands (ev): -16.9610 -16.9596 -16.9588 -16.9584 -14.0009 -13.9977 -13.9818 -13.9800 -13.9791 -13.9780 -8.2356 -8.2186 -8.2020 -8.1959 -7.7950 -7.7628 -7.7508 -7.7481 -7.7398 -7.7362 -3.3015 -3.3010 0.5577 0.8815 3.3135 4.2540 4.6326 5.0127 8.9371 9.5203 10.6145 11.1798 11.6542 11.8615 12.0909 12.1987 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 7.0809 ev ! total energy = -325.80022948 Ry Harris-Foulkes estimate = -325.80022868 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.22625719 Ry hartree contribution = 116.71803046 Ry xc contribution = -75.69639742 Ry ewald contribution = -173.59558774 Ry smearing contrib. (-TS) = -0.00001759 Ry convergence has been achieved in 8 iterations Writing output data file GaBi.save init_run : 6.68s CPU 15.86s WALL ( 1 calls) electrons : 42.12s CPU 44.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 2.32s WALL ( 1 calls) potinit : 0.19s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 34.13s CPU 34.59s WALL ( 9 calls) sum_band : 6.11s CPU 6.48s WALL ( 9 calls) v_of_rho : 0.18s CPU 1.09s WALL ( 9 calls) v_h : 0.03s CPU 0.03s WALL ( 9 calls) v_xc : 0.15s CPU 0.69s WALL ( 9 calls) newd : 1.74s CPU 1.98s WALL ( 9 calls) mix_rho : 0.18s CPU 1.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 836 calls) cegterg : 32.59s CPU 32.85s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.56s WALL ( 396 calls) addusdens : 0.76s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 20.10s CPU 20.89s WALL ( 1393 calls) s_psi : 1.57s CPU 1.65s WALL ( 1393 calls) g_psi : 0.02s CPU 0.04s WALL ( 953 calls) cdiaghg : 6.80s CPU 6.70s WALL ( 1305 calls) cegterg:over : 2.31s CPU 2.02s WALL ( 953 calls) cegterg:upda : 0.09s CPU 0.32s WALL ( 953 calls) cegterg:last : 0.06s CPU 0.17s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 16.94s CPU 17.45s WALL ( 1393 calls) h_psi:vnl : 3.15s CPU 3.40s WALL ( 1393 calls) add_vuspsi : 0.70s CPU 1.15s WALL ( 1393 calls) General routines calbec : 3.24s CPU 2.77s WALL ( 1789 calls) fft : 0.70s CPU 1.42s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 18.95s CPU 19.29s WALL ( 170664 calls) interpolate : 0.09s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 13.24s CPU 13.27s WALL ( 171009 calls) PWSCF : 0m57.15s CPU 1m27.73s WALL This run was terminated on: 13:45:50 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=