Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:43:36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 63 15 4 2290 257 42 Max 64 16 5 2293 273 47 Sum 3037 721 211 110011 12675 2109 bravais-lattice index = 14 lattice parameter (alat) = 8.2940 a.u. unit-cell volume = 403.4426 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.294030 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 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: 110011 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 12675 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.03 Mb ( 38, 48) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2293) G-vector shells 0.00 Mb ( 630) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 17.99606, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 56.2 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 2.8 total cpu time spent up to now is 66.3 secs total energy = -121.27362073 Ry Harris-Foulkes estimate = -121.28854703 Ry estimated scf accuracy < 0.05036738 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.1 total cpu time spent up to now is 69.0 secs total energy = -121.27132578 Ry Harris-Foulkes estimate = -121.27621693 Ry estimated scf accuracy < 0.01430805 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-05, avg # of iterations = 2.7 total cpu time spent up to now is 72.2 secs total energy = -121.27423727 Ry Harris-Foulkes estimate = -121.27467157 Ry estimated scf accuracy < 0.00145662 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.09E-06, avg # of iterations = 3.5 total cpu time spent up to now is 75.7 secs total energy = -121.27455688 Ry Harris-Foulkes estimate = -121.27461539 Ry estimated scf accuracy < 0.00053587 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 78.0 secs total energy = -121.27459218 Ry Harris-Foulkes estimate = -121.27458583 Ry estimated scf accuracy < 0.00004133 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.7 total cpu time spent up to now is 81.0 secs total energy = -121.27460811 Ry Harris-Foulkes estimate = -121.27461281 Ry estimated scf accuracy < 0.00001606 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 83.6 secs total energy = -121.27461200 Ry Harris-Foulkes estimate = -121.27461013 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.3 secs total energy = -121.27461343 Ry Harris-Foulkes estimate = -121.27461242 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 1.6 total cpu time spent up to now is 89.6 secs total energy = -121.27461392 Ry Harris-Foulkes estimate = -121.27461344 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.9 total cpu time spent up to now is 92.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -7.6820 -7.6820 -3.4514 -3.4514 -3.4514 -3.4514 -2.9109 -2.9109 -2.6664 -2.6664 -2.6664 -2.6664 4.3438 4.3438 4.7071 4.7071 4.7071 4.7071 5.0727 5.0727 10.2373 10.2373 10.6411 10.6411 10.6411 10.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1576 PWs) bands (ev): -7.6225 -7.6225 -3.4572 -3.4323 -3.4101 -3.4101 -2.8787 -2.8787 -2.6706 -2.6638 -2.6638 -2.6380 3.2088 3.2088 4.3288 4.3288 4.5549 4.5733 6.2093 6.2093 10.2109 10.2109 10.6554 10.6554 10.8768 10.8789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1600 PWs) bands (ev): -7.4873 -7.4873 -3.4477 -3.4167 -3.2968 -3.2968 -2.8166 -2.8166 -2.6435 -2.6054 -2.6054 -2.6025 1.7177 1.7177 4.0357 4.0357 4.2627 4.2848 6.8478 6.8478 10.6483 10.6483 10.9326 10.9326 11.1523 11.1560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1595 PWs) bands (ev): -7.3778 -7.3778 -3.4315 -3.4179 -3.1883 -3.1883 -2.8013 -2.8013 -2.6030 -2.5848 -2.4321 -2.4321 0.6879 0.6879 3.8266 3.8266 4.0591 4.0687 6.9029 6.9029 10.9252 10.9252 11.1128 11.1135 11.6501 11.6501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1576 PWs) bands (ev): -7.6225 -7.6225 -3.4572 -3.4323 -3.4101 -3.4101 -2.8787 -2.8787 -2.6706 -2.6638 -2.6638 -2.6380 3.2088 3.2088 4.3288 4.3288 4.5549 4.5733 6.2093 6.2093 10.2109 10.2109 10.6554 10.6554 10.8768 10.8789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1575 PWs) bands (ev): -7.6028 -7.6028 -3.4357 -3.4357 -3.4034 -3.4034 -2.8665 -2.8665 -2.6775 -2.6775 -2.6375 -2.6375 3.1681 3.1681 4.1113 4.1113 4.3056 4.3056 6.6260 6.6260 9.6632 9.6632 11.0038 11.0038 11.2064 11.2064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1590 PWs) bands (ev): -7.4933 -7.4929 -3.4329 -3.3972 -3.3540 -3.2944 -2.8147 -2.7977 -2.6708 -2.6560 -2.6028 -2.5878 2.0675 2.0883 3.7623 3.7957 3.9557 3.9840 7.3996 7.4161 9.5196 9.5372 11.2627 11.2859 11.5977 11.6099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1595 PWs) bands (ev): -7.3760 -7.3749 -3.4194 -3.3921 -3.2667 -3.1574 -2.7903 -2.7678 -2.6132 -2.6125 -2.4878 -2.4369 0.9843 1.0210 3.4155 3.4521 3.7245 3.7410 7.6272 7.6562 10.1581 10.1991 11.3146 11.3802 11.6170 11.6200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1590 PWs) bands (ev): -7.3399 -7.3385 -3.4052 -3.4040 -3.2370 -3.1116 -2.7942 -2.7658 -2.5981 -2.5911 -2.4185 -2.3333 0.6335 0.6793 3.1868 3.2264 3.7901 3.7943 7.6365 7.6742 10.3808 10.4270 11.4053 11.4118 11.8183 11.8817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1591 PWs) bands (ev): -7.4121 -7.4111 -3.4225 -3.4007 -3.2950 -3.1922 -2.8019 -2.7682 -2.6252 -2.6102 -2.5655 -2.4832 1.2903 1.3358 3.2630 3.3112 4.0684 4.0839 7.5824 7.6273 10.5387 10.5852 10.9215 10.9350 11.2721 11.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1592 PWs) bands (ev): -7.5380 -7.5377 -3.4428 -3.4139 -3.3768 -3.3268 -2.8434 -2.8193 -2.6630 -2.6528 -2.6509 -2.5992 2.3821 2.4128 3.7522 3.7942 4.3821 4.3995 7.0262 7.0518 10.0003 10.0747 10.8661 10.9067 11.1307 11.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1600 PWs) bands (ev): -7.4873 -7.4873 -3.4477 -3.4167 -3.2968 -3.2968 -2.8166 -2.8166 -2.6435 -2.6054 -2.6054 -2.6025 1.7177 1.7177 4.0357 4.0357 4.2627 4.2848 6.8478 6.8478 10.6483 10.6483 10.9326 10.9326 11.1523 11.1560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1590 PWs) bands (ev): -7.4933 -7.4929 -3.4329 -3.3972 -3.3540 -3.2944 -2.8147 -2.7977 -2.6708 -2.6560 -2.6028 -2.5878 2.0675 2.0883 3.7623 3.7957 3.9557 3.9840 7.3996 7.4161 9.5196 9.5372 11.2627 11.2859 11.5977 11.6099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1596 PWs) bands (ev): -7.4242 -7.4242 -3.3911 -3.3911 -3.2854 -3.2854 -2.7561 -2.7561 -2.6729 -2.6729 -2.5564 -2.5564 1.8189 1.8189 3.4122 3.4122 3.5632 3.5632 7.9576 7.9576 8.6021 8.6021 12.3403 12.3403 12.4199 12.4199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1606 PWs) bands (ev): -7.3333 -7.3321 -3.3889 -3.3474 -3.2792 -3.1519 -2.7348 -2.7169 -2.6671 -2.6103 -2.4666 -2.4283 1.1505 1.1989 2.9534 3.0010 3.2816 3.2994 8.1956 8.1964 8.8355 8.8772 11.8160 11.8824 12.8666 12.8776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1595 PWs) bands (ev): -7.2894 -7.2871 -3.3820 -3.3372 -3.2808 -3.0770 -2.7376 -2.7339 -2.6178 -2.5867 -2.3835 -2.2716 0.7824 0.8827 2.4137 2.4917 3.3630 3.3652 8.2857 8.3174 9.7787 9.8860 11.8872 12.0503 12.5460 12.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1588 PWs) bands (ev): -7.3244 -7.3223 -3.3831 -3.3726 -3.2876 -3.0993 -2.7669 -2.7377 -2.6064 -2.5962 -2.4566 -2.3225 0.9479 1.0567 2.4097 2.5032 3.6939 3.7065 8.3200 8.3911 10.2334 10.3351 11.1834 11.3541 11.9501 11.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1591 PWs) bands (ev): -7.4121 -7.4111 -3.4225 -3.4007 -3.2950 -3.1922 -2.8019 -2.7682 -2.6252 -2.6102 -2.5655 -2.4832 1.2903 1.3358 3.2630 3.3112 4.0684 4.0839 7.5824 7.6273 10.5387 10.5852 10.9215 10.9350 11.2721 11.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1595 PWs) bands (ev): -7.3778 -7.3778 -3.4315 -3.4179 -3.1883 -3.1883 -2.8013 -2.8013 -2.6030 -2.5848 -2.4321 -2.4321 0.6879 0.6879 3.8266 3.8266 4.0591 4.0687 6.9029 6.9029 10.9252 10.9252 11.1128 11.1135 11.6501 11.6501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1595 PWs) bands (ev): -7.3760 -7.3749 -3.4194 -3.3921 -3.2667 -3.1574 -2.7903 -2.7678 -2.6132 -2.6125 -2.4878 -2.4369 0.9843 1.0210 3.4155 3.4521 3.7245 3.7410 7.6272 7.6562 10.1581 10.1991 11.3146 11.3802 11.6170 11.6200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1606 PWs) bands (ev): -7.3333 -7.3321 -3.3889 -3.3474 -3.2792 -3.1519 -2.7348 -2.7169 -2.6671 -2.6103 -2.4666 -2.4283 1.1505 1.1989 2.9534 3.0010 3.2816 3.2994 8.1956 8.1964 8.8355 8.8772 11.8160 11.8824 12.8666 12.8776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1608 PWs) bands (ev): -7.2816 -7.2816 -3.3592 -3.3592 -3.1748 -3.1748 -2.7065 -2.7065 -2.6194 -2.6194 -2.3903 -2.3903 0.9093 0.9093 2.9255 2.9255 3.0602 3.0602 7.8995 7.8995 8.2927 8.2927 13.1204 13.1205 14.0226 14.0230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1596 PWs) bands (ev): -7.2629 -7.2613 -3.3687 -3.3285 -3.2398 -3.0933 -2.7211 -2.6780 -2.6517 -2.5811 -2.3602 -2.2924 0.7697 0.8359 2.5762 2.6310 3.0336 3.0435 8.0846 8.0996 8.7236 8.7840 13.0651 13.0736 13.6587 13.7916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1595 PWs) bands (ev): -7.2894 -7.2871 -3.3820 -3.3372 -3.2808 -3.0770 -2.7376 -2.7339 -2.6178 -2.5867 -2.3835 -2.2716 0.7824 0.8827 2.4137 2.4917 3.3630 3.3652 8.2857 8.3174 9.7787 9.8860 11.8872 12.0503 12.5460 12.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1590 PWs) bands (ev): -7.3399 -7.3385 -3.4052 -3.4040 -3.2370 -3.1116 -2.7942 -2.7658 -2.5981 -2.5911 -2.4185 -2.3333 0.6335 0.6793 3.1868 3.2264 3.7901 3.7943 7.6365 7.6742 10.3808 10.4270 11.4053 11.4118 11.8183 11.8817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1590 PWs) bands (ev): -7.4933 -7.4929 -3.4329 -3.3972 -3.3540 -3.2944 -2.8147 -2.7977 -2.6708 -2.6560 -2.6028 -2.5878 2.0675 2.0883 3.7623 3.7957 3.9557 3.9840 7.3996 7.4161 9.5196 9.5372 11.2627 11.2859 11.5977 11.6099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1592 PWs) bands (ev): -7.5380 -7.5377 -3.4428 -3.4139 -3.3768 -3.3268 -2.8434 -2.8193 -2.6630 -2.6528 -2.6509 -2.5992 2.3821 2.4128 3.7522 3.7942 4.3821 4.3995 7.0262 7.0518 10.0003 10.0747 10.8661 10.9067 11.1307 11.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1595 PWs) bands (ev): -7.3932 -7.3921 -3.4064 -3.3731 -3.3154 -3.1875 -2.7709 -2.7501 -2.6543 -2.6246 -2.5444 -2.4815 1.4291 1.4878 3.0262 3.1046 3.7018 3.7452 8.1505 8.2098 9.4122 9.4555 10.9533 11.0283 12.2625 12.3291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1599 PWs) bands (ev): -7.3134 -7.3114 -3.3835 -3.3664 -3.2775 -3.0933 -2.7584 -2.7377 -2.6110 -2.5985 -2.4216 -2.3124 0.8460 0.9324 2.6254 2.7082 3.4132 3.4450 8.4671 8.5418 9.9303 9.9730 10.9192 11.0379 12.6214 12.7171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1595 PWs) bands (ev): -7.3760 -7.3749 -3.4194 -3.3921 -3.2667 -3.1574 -2.7903 -2.7678 -2.6132 -2.6125 -2.4878 -2.4369 0.9843 1.0210 3.4155 3.4521 3.7245 3.7410 7.6272 7.6562 10.1581 10.1991 11.3146 11.3802 11.6170 11.6200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1591 PWs) bands (ev): -7.4121 -7.4111 -3.4225 -3.4007 -3.2950 -3.1922 -2.8019 -2.7682 -2.6252 -2.6102 -2.5655 -2.4832 1.2903 1.3358 3.2630 3.3112 4.0684 4.0839 7.5824 7.6273 10.5387 10.5852 10.9215 10.9350 11.2721 11.2758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1595 PWs) bands (ev): -7.3932 -7.3921 -3.4064 -3.3731 -3.3154 -3.1875 -2.7709 -2.7501 -2.6543 -2.6246 -2.5444 -2.4815 1.4291 1.4878 3.0262 3.1046 3.7018 3.7452 8.1505 8.2098 9.4122 9.4555 10.9533 11.0283 12.2625 12.3291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1606 PWs) bands (ev): -7.3333 -7.3321 -3.3889 -3.3474 -3.2792 -3.1519 -2.7348 -2.7169 -2.6671 -2.6103 -2.4666 -2.4283 1.1505 1.1989 2.9534 3.0010 3.2816 3.2994 8.1956 8.1964 8.8355 8.8772 11.8160 11.8824 12.8666 12.8776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1603 PWs) bands (ev): -7.2789 -7.2769 -3.3691 -3.3284 -3.2758 -3.0884 -2.7274 -2.6926 -2.6498 -2.5867 -2.3831 -2.2995 0.8633 0.9465 2.6119 2.7306 2.8950 2.9744 8.7129 8.7495 8.8558 8.9279 11.7104 11.8261 13.3106 13.3876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1597 PWs) bands (ev): -7.2706 -7.2680 -3.3597 -3.3237 -3.3003 -3.0624 -2.7348 -2.7080 -2.6159 -2.5896 -2.3541 -2.2370 0.8098 0.9324 2.3007 2.4042 2.9863 3.0130 8.8901 8.9762 9.7961 9.8951 11.1929 11.3381 12.5008 12.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1599 PWs) bands (ev): -7.3134 -7.3114 -3.3835 -3.3664 -3.2775 -3.0933 -2.7584 -2.7377 -2.6110 -2.5985 -2.4216 -2.3124 0.8460 0.9324 2.6254 2.7082 3.4132 3.4450 8.4671 8.5418 9.9303 9.9730 10.9192 11.0379 12.6214 12.7171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1590 PWs) bands (ev): -7.3399 -7.3385 -3.4052 -3.4040 -3.2370 -3.1116 -2.7942 -2.7658 -2.5981 -2.5911 -2.4185 -2.3333 0.6335 0.6793 3.1868 3.2264 3.7901 3.7943 7.6365 7.6742 10.3808 10.4270 11.4053 11.4118 11.8183 11.8817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1599 PWs) bands (ev): -7.3134 -7.3114 -3.3835 -3.3664 -3.2775 -3.0933 -2.7584 -2.7377 -2.6110 -2.5985 -2.4216 -2.3124 0.8460 0.9324 2.6254 2.7082 3.4132 3.4450 8.4671 8.5418 9.9303 9.9730 10.9192 11.0379 12.6214 12.7171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1603 PWs) bands (ev): -7.2789 -7.2769 -3.3691 -3.3284 -3.2758 -3.0884 -2.7274 -2.6926 -2.6498 -2.5867 -2.3831 -2.2995 0.8633 0.9465 2.6119 2.7306 2.8950 2.9744 8.7129 8.7495 8.8558 8.9279 11.7104 11.8261 13.3104 13.3873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1596 PWs) bands (ev): -7.2629 -7.2613 -3.3687 -3.3285 -3.2398 -3.0933 -2.7211 -2.6780 -2.6517 -2.5811 -2.3602 -2.2924 0.7697 0.8359 2.5762 2.6310 3.0336 3.0435 8.0846 8.0996 8.7236 8.7840 13.0651 13.0736 13.6587 13.7934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1595 PWs) bands (ev): -7.2894 -7.2871 -3.3820 -3.3372 -3.2808 -3.0770 -2.7376 -2.7339 -2.6178 -2.5867 -2.3835 -2.2716 0.7824 0.8827 2.4137 2.4917 3.3630 3.3652 8.2857 8.3174 9.7787 9.8860 11.8872 12.0503 12.5460 12.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1599 PWs) bands (ev): -7.3134 -7.3114 -3.3835 -3.3664 -3.2775 -3.0933 -2.7584 -2.7377 -2.6110 -2.5985 -2.4216 -2.3124 0.8460 0.9324 2.6254 2.7082 3.4132 3.4450 8.4671 8.5418 9.9303 9.9730 10.9192 11.0379 12.6214 12.7171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1588 PWs) bands (ev): -7.3244 -7.3223 -3.3831 -3.3726 -3.2876 -3.0993 -2.7669 -2.7377 -2.6064 -2.5962 -2.4566 -2.3225 0.9479 1.0567 2.4097 2.5032 3.6939 3.7065 8.3200 8.3911 10.2334 10.3351 11.1834 11.3541 11.9501 11.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1597 PWs) bands (ev): -7.2706 -7.2680 -3.3597 -3.3237 -3.3003 -3.0624 -2.7348 -2.7080 -2.6159 -2.5896 -2.3541 -2.2370 0.8098 0.9324 2.3007 2.4042 2.9863 3.0130 8.8901 8.9762 9.7961 9.8951 11.1929 11.3381 12.5008 12.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8946 ev ! total energy = -121.27461443 Ry Harris-Foulkes estimate = -121.27461393 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.67155077 Ry hartree contribution = 34.92542885 Ry xc contribution = -29.32459549 Ry ewald contribution = -80.20389701 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdSe.save init_run : 6.23s CPU 24.99s WALL ( 1 calls) electrons : 34.01s CPU 36.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 3.80s WALL ( 1 calls) potinit : 0.53s CPU 2.46s WALL ( 1 calls) Called by electrons: c_bands : 25.49s CPU 26.08s WALL ( 11 calls) sum_band : 5.85s CPU 6.35s WALL ( 11 calls) v_of_rho : 0.52s CPU 1.81s WALL ( 11 calls) v_h : 0.02s CPU 0.06s WALL ( 11 calls) v_xc : 0.50s CPU 1.14s WALL ( 11 calls) newd : 1.51s CPU 1.92s WALL ( 11 calls) mix_rho : 0.72s CPU 1.33s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.10s WALL ( 1012 calls) cegterg : 24.34s CPU 24.59s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.30s WALL ( 484 calls) addusdens : 0.77s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 16.32s CPU 16.92s WALL ( 1737 calls) s_psi : 0.72s CPU 1.00s WALL ( 1737 calls) g_psi : 0.01s CPU 0.02s WALL ( 1209 calls) cdiaghg : 4.56s CPU 4.58s WALL ( 1649 calls) cegterg:over : 1.63s CPU 1.29s WALL ( 1209 calls) cegterg:upda : 0.07s CPU 0.18s WALL ( 1209 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 13.94s CPU 14.54s WALL ( 1737 calls) h_psi:vnl : 2.38s CPU 2.35s WALL ( 1737 calls) add_vuspsi : 0.24s CPU 0.62s WALL ( 1737 calls) General routines calbec : 2.67s CPU 2.04s WALL ( 2221 calls) fft : 0.85s CPU 2.40s WALL ( 335 calls) ffts : 0.09s CPU 0.10s WALL ( 88 calls) fftw : 15.09s CPU 15.50s WALL ( 156140 calls) interpolate : 0.19s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 11.39s CPU 11.77s WALL ( 156563 calls) PWSCF : 0m45.87s CPU 1m37.45s WALL This run was terminated on: 2:45:11 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=