Program PWSCF v.5.1.1 starts on 28Jun2015 at 17:50:34 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 60 14 4 4300 494 78 Max 61 15 5 4311 510 85 Sum 2905 685 199 206627 23931 3863 bravais-lattice index = 14 lattice parameter (alat) = 8.1224 a.u. unit-cell volume = 756.6922 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 8.122420 celldm(2)= 1.000000 celldm(3)= 1.630543 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.630543 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613293 ) 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) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8152715 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1533232), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3066463), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1533232), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3066463), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1533232), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3066463), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1533232), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3066463), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1533232), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3066463), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1533232), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3066463), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1533232), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3066463), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1533232), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3066463), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1533232), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3066463), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1533232), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3066463), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 206627 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 23931 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44) NL pseudopotentials 0.09 Mb ( 64, 96) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4304) G-vector shells 0.01 Mb ( 1904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 128, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 35.99212, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 70.2 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 86.0 secs total energy = -242.54277479 Ry Harris-Foulkes estimate = -242.57210815 Ry estimated scf accuracy < 0.09932335 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.0 secs total energy = -242.53552543 Ry Harris-Foulkes estimate = -242.54688802 Ry estimated scf accuracy < 0.03092653 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 3.6 total cpu time spent up to now is 98.3 secs total energy = -242.54300608 Ry Harris-Foulkes estimate = -242.54425232 Ry estimated scf accuracy < 0.00310033 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.61E-06, avg # of iterations = 4.0 total cpu time spent up to now is 105.3 secs total energy = -242.54368213 Ry Harris-Foulkes estimate = -242.54371621 Ry estimated scf accuracy < 0.00117230 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 110.0 secs total energy = -242.54378930 Ry Harris-Foulkes estimate = -242.54379678 Ry estimated scf accuracy < 0.00007325 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 3.1 total cpu time spent up to now is 116.4 secs total energy = -242.54379860 Ry Harris-Foulkes estimate = -242.54381212 Ry estimated scf accuracy < 0.00004604 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.9 total cpu time spent up to now is 121.1 secs total energy = -242.54380352 Ry Harris-Foulkes estimate = -242.54380284 Ry estimated scf accuracy < 0.00000673 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 128.5 secs total energy = -242.54380981 Ry Harris-Foulkes estimate = -242.54380810 Ry estimated scf accuracy < 0.00000254 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 133.0 secs total energy = -242.54381027 Ry Harris-Foulkes estimate = -242.54380987 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 138.2 secs total energy = -242.54381101 Ry Harris-Foulkes estimate = -242.54381046 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.1 total cpu time spent up to now is 145.4 secs total energy = -242.54381132 Ry Harris-Foulkes estimate = -242.54381104 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 149.9 secs total energy = -242.54381144 Ry Harris-Foulkes estimate = -242.54381132 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 1.3 total cpu time spent up to now is 154.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2995 PWs) bands (ev): -7.2661 -7.2661 -6.8862 -6.8862 -2.8736 -2.8736 -2.8584 -2.8584 -2.8264 -2.8264 -2.5386 -2.5386 -2.3373 -2.3373 -2.2097 -2.2097 -2.0789 -2.0789 -2.0690 -2.0690 -1.9530 -1.9530 -1.7150 -1.7150 0.9407 0.9407 4.4595 4.4595 4.6939 4.6939 5.0917 5.0917 5.4438 5.4438 5.4718 5.4718 6.0308 6.0308 7.5542 7.5542 10.9939 10.9940 11.3395 11.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1533 ( 2942 PWs) bands (ev): -7.2101 -7.2101 -6.9409 -6.9409 -2.8678 -2.8678 -2.8345 -2.8345 -2.8271 -2.8271 -2.5990 -2.5990 -2.3190 -2.3190 -2.2167 -2.2167 -2.0675 -2.0675 -2.0514 -2.0514 -1.9695 -1.9695 -1.8638 -1.8638 1.4731 1.4731 4.1024 4.1024 4.5634 4.5634 4.7998 4.7998 5.1159 5.1159 5.3489 5.3489 7.0863 7.0863 7.6486 7.6486 10.9650 10.9650 11.2833 11.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3066 ( 2978 PWs) bands (ev): -7.0750 -7.0750 -7.0750 -7.0750 -2.8523 -2.8523 -2.8523 -2.8523 -2.7286 -2.7286 -2.7286 -2.7286 -2.2642 -2.2642 -2.2642 -2.2642 -2.0191 -2.0191 -2.0191 -2.0191 -2.0098 -2.0098 -2.0098 -2.0098 2.6767 2.6767 2.6767 2.6767 4.8266 4.8266 4.8266 4.8266 5.0659 5.0659 5.0659 5.0659 7.7311 7.7311 7.7311 7.7311 11.1961 11.1961 11.1961 11.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2962 PWs) bands (ev): -7.2179 -7.2179 -6.8649 -6.8636 -2.8712 -2.8548 -2.8362 -2.8360 -2.8043 -2.8021 -2.6032 -2.4626 -2.3179 -2.3087 -2.2145 -2.1745 -2.0818 -2.0666 -2.0661 -2.0620 -1.9596 -1.9570 -1.7397 -1.6552 1.0187 1.0556 3.8770 3.8972 4.3036 4.3105 4.4107 4.4232 5.0969 5.1146 5.3223 5.3419 6.9918 7.0010 8.1915 8.2183 10.7216 10.7264 11.3897 11.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1533 ( 2973 PWs) bands (ev): -7.1653 -7.1653 -6.9152 -6.9142 -2.8557 -2.8498 -2.8234 -2.8210 -2.8077 -2.7909 -2.6499 -2.5337 -2.2996 -2.2899 -2.2122 -2.1854 -2.0754 -2.0513 -2.0485 -2.0447 -1.9803 -1.9740 -1.8731 -1.8007 1.5092 1.5428 3.7067 3.7206 4.0418 4.0674 4.5121 4.5153 4.8832 4.8959 5.1449 5.1544 7.6045 7.6069 8.2741 8.3012 10.6489 10.6682 11.2425 11.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3066 ( 2986 PWs) bands (ev): -7.0391 -7.0391 -7.0387 -7.0387 -2.8349 -2.8349 -2.8316 -2.8316 -2.7495 -2.7495 -2.6822 -2.6822 -2.2482 -2.2482 -2.2345 -2.2345 -2.0458 -2.0458 -2.0180 -2.0180 -1.9942 -1.9942 -1.9705 -1.9705 2.5860 2.5860 2.6100 2.6100 4.4164 4.4164 4.4370 4.4370 4.8120 4.8120 4.8145 4.8145 8.2914 8.2914 8.3100 8.3100 10.6103 10.6103 10.6224 10.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2986 PWs) bands (ev): -7.0960 -7.0958 -6.8165 -6.8144 -2.8649 -2.8278 -2.7935 -2.7502 -2.7442 -2.7219 -2.6461 -2.4055 -2.2636 -2.2474 -2.1586 -2.1484 -2.0744 -2.0531 -2.0355 -2.0202 -1.9655 -1.9543 -1.7182 -1.5814 1.2052 1.2979 2.8004 2.8321 3.1818 3.2211 3.9726 3.9752 4.7660 4.7766 5.0090 5.0343 7.9543 7.9589 8.8114 8.8498 10.4706 10.5284 11.2416 11.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1533 ( 2993 PWs) bands (ev): -7.0529 -7.0528 -6.8549 -6.8532 -2.8477 -2.8201 -2.7921 -2.7577 -2.7237 -2.7197 -2.6727 -2.4748 -2.2416 -2.2337 -2.1566 -2.1544 -2.0698 -2.0381 -2.0264 -2.0018 -1.9804 -1.9657 -1.8233 -1.7088 1.5145 1.5893 2.7315 2.7450 3.2036 3.2633 4.1008 4.1038 4.6184 4.6277 4.8383 4.8571 8.1075 8.1114 8.9136 8.9551 10.5185 10.6244 10.6721 10.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3066 ( 2978 PWs) bands (ev): -6.9516 -6.9516 -6.9509 -6.9509 -2.8042 -2.8042 -2.7996 -2.7996 -2.7110 -2.7110 -2.6172 -2.6172 -2.1916 -2.1916 -2.1891 -2.1891 -2.0490 -2.0490 -2.0064 -2.0064 -1.9462 -1.9462 -1.8961 -1.8961 2.1363 2.1363 2.1731 2.1731 3.9324 3.9324 3.9610 3.9610 4.4417 4.4417 4.4474 4.4474 8.7122 8.7122 8.7406 8.7406 10.3512 10.3512 10.3517 10.3517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2990 PWs) bands (ev): -6.9605 -6.9599 -6.7794 -6.7773 -2.8503 -2.8227 -2.7462 -2.6904 -2.6710 -2.6595 -2.5711 -2.3899 -2.2262 -2.2048 -2.1160 -2.0892 -2.0459 -2.0455 -1.9934 -1.9571 -1.9056 -1.8737 -1.6778 -1.5378 1.1975 1.2965 2.0498 2.0601 2.5481 2.6448 3.6098 3.6142 4.2877 4.2945 4.7113 4.7263 8.4558 8.4574 8.7442 8.7616 10.2926 10.3112 11.2409 11.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1533 ( 2996 PWs) bands (ev): -6.9307 -6.9303 -6.8024 -6.8008 -2.8354 -2.8125 -2.7602 -2.7284 -2.6418 -2.6411 -2.5856 -2.4452 -2.2035 -2.1986 -2.1286 -2.1071 -2.0400 -2.0279 -1.9967 -1.9563 -1.8836 -1.8649 -1.7337 -1.6214 1.2157 1.2755 1.8404 1.8473 3.0033 3.0520 3.7530 3.7536 4.3420 4.3454 4.5558 4.5713 8.1488 8.1528 8.8368 8.8554 10.4848 10.5060 10.6191 10.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3066 ( 3006 PWs) bands (ev): -6.8631 -6.8631 -6.8626 -6.8626 -2.7904 -2.7904 -2.7876 -2.7876 -2.6146 -2.6146 -2.5571 -2.5571 -2.1677 -2.1677 -2.1540 -2.1540 -2.0175 -2.0175 -1.9868 -1.9868 -1.8207 -1.8207 -1.7775 -1.7775 1.4389 1.4389 1.4614 1.4614 3.8907 3.8907 3.9083 3.9083 4.1407 4.1407 4.1428 4.1428 8.4406 8.4406 8.4528 8.4528 10.2953 10.2953 10.3037 10.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3002 PWs) bands (ev): -6.8937 -6.8937 -6.7728 -6.7728 -2.8337 -2.8337 -2.7110 -2.7110 -2.6366 -2.6366 -2.4408 -2.4408 -2.2087 -2.2087 -2.0803 -2.0803 -2.0385 -2.0385 -1.9617 -1.9617 -1.7712 -1.7712 -1.6290 -1.6290 1.1138 1.1138 1.6866 1.6866 2.6646 2.6646 3.4735 3.4735 3.9871 3.9871 4.6027 4.6027 8.5618 8.5618 8.6892 8.6892 10.1177 10.1177 11.5164 11.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1533 ( 3000 PWs) bands (ev): -6.8725 -6.8725 -6.7868 -6.7868 -2.8213 -2.8213 -2.7385 -2.7385 -2.6099 -2.6099 -2.4768 -2.4768 -2.1948 -2.1948 -2.1074 -2.1074 -2.0233 -2.0233 -1.9627 -1.9627 -1.7573 -1.7573 -1.6552 -1.6552 1.0321 1.0321 1.4464 1.4464 3.1438 3.1438 3.6210 3.6210 4.1638 4.1638 4.4373 4.4373 8.1418 8.1418 8.7104 8.7104 10.5070 10.5070 10.5941 10.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3066 ( 2984 PWs) bands (ev): -6.8261 -6.8261 -6.8261 -6.8261 -2.7858 -2.7858 -2.7858 -2.7858 -2.5496 -2.5496 -2.5496 -2.5496 -2.1558 -2.1558 -2.1558 -2.1558 -1.9888 -1.9888 -1.9888 -1.9888 -1.7119 -1.7119 -1.7119 -1.7119 1.1135 1.1135 1.1135 1.1135 3.8991 3.8991 3.8991 3.8991 4.0626 4.0626 4.0626 4.0626 8.2876 8.2876 8.2876 8.2876 10.2006 10.2006 10.2006 10.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2984 PWs) bands (ev): -7.1328 -7.1326 -6.8300 -6.8280 -2.8679 -2.8268 -2.8061 -2.7857 -2.7657 -2.7452 -2.6355 -2.4190 -2.2759 -2.2631 -2.1814 -2.1531 -2.0712 -2.0699 -2.0418 -2.0384 -1.9676 -1.9547 -1.7273 -1.6010 1.1594 1.2343 3.1989 3.2461 3.3724 3.3787 4.0518 4.0644 4.8424 4.8468 5.0463 5.0753 7.8084 7.8114 8.9390 8.9886 10.4349 10.4596 11.1620 11.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1533 ( 3003 PWs) bands (ev): -7.0866 -7.0866 -6.8721 -6.8706 -2.8512 -2.8207 -2.7916 -2.7877 -2.7641 -2.7339 -2.6698 -2.4892 -2.2563 -2.2471 -2.1755 -2.1618 -2.0668 -2.0569 -2.0272 -2.0200 -1.9865 -1.9694 -1.8412 -1.7349 1.5407 1.6051 3.0483 3.0564 3.4253 3.4671 4.1217 4.1236 4.6798 4.6880 4.8664 4.8796 8.1312 8.1335 9.0036 9.0590 10.4349 10.4789 10.8330 10.8462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3066 ( 2992 PWs) bands (ev): -6.9774 -6.9774 -6.9767 -6.9767 -2.8153 -2.8153 -2.7971 -2.7971 -2.7366 -2.7366 -2.6341 -2.6341 -2.2064 -2.2064 -2.1990 -2.1990 -2.0547 -2.0547 -2.0098 -2.0098 -1.9692 -1.9692 -1.9165 -1.9165 2.3173 2.3173 2.3543 2.3543 4.0394 4.0394 4.0776 4.0776 4.4353 4.4353 4.4730 4.4730 8.8538 8.8538 8.9131 8.9131 10.2476 10.2476 10.3233 10.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2984 PWs) bands (ev): -7.0029 -7.0024 -6.7885 -6.7860 -2.8559 -2.8105 -2.7585 -2.7310 -2.6819 -2.6566 -2.6334 -2.3902 -2.2255 -2.2044 -2.1329 -2.1051 -2.0644 -2.0413 -2.0003 -1.9845 -1.9636 -1.9057 -1.6812 -1.5390 1.2680 1.3873 2.3821 2.3982 2.6888 2.7772 3.4692 3.4854 4.4390 4.4400 4.6209 4.6496 8.6005 8.6196 9.3325 9.3786 10.3812 10.4351 10.9300 10.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1533 ( 2993 PWs) bands (ev): -6.9685 -6.9682 -6.8166 -6.8147 -2.8407 -2.8015 -2.7604 -2.7369 -2.6876 -2.6633 -2.6281 -2.4491 -2.2020 -2.1959 -2.1398 -2.1105 -2.0607 -2.0352 -2.0029 -1.9724 -1.9502 -1.9071 -1.7573 -1.6414 1.3907 1.4696 2.1821 2.1871 3.0592 3.1174 3.5976 3.6065 4.3058 4.3124 4.5825 4.5994 8.4731 8.4899 9.3831 9.4458 10.4016 10.4671 10.7603 10.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3066 ( 2996 PWs) bands (ev): -6.8895 -6.8895 -6.8886 -6.8886 -2.8023 -2.8023 -2.7659 -2.7659 -2.6761 -2.6761 -2.5647 -2.5647 -2.1697 -2.1697 -2.1470 -2.1470 -2.0447 -2.0447 -1.9907 -1.9907 -1.8878 -1.8878 -1.8064 -1.8064 1.7274 1.7274 1.7668 1.7668 3.7862 3.7862 3.8693 3.8693 4.0521 4.0521 4.1458 4.1458 8.8971 8.8971 8.9602 8.9602 10.4083 10.4083 10.4717 10.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2996 PWs) bands (ev): -6.8951 -6.8944 -6.7737 -6.7720 -2.8407 -2.8126 -2.7234 -2.6966 -2.6827 -2.5894 -2.5256 -2.3901 -2.2075 -2.1926 -2.0984 -2.0604 -2.0448 -2.0238 -1.9839 -1.9503 -1.8343 -1.7647 -1.6567 -1.5478 1.1828 1.2411 1.7796 1.7928 2.6291 2.7119 3.1902 3.2383 3.9876 4.0227 4.3065 4.3377 8.9627 8.9999 9.2637 9.2896 10.0182 10.0482 11.3933 11.4445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1533 ( 3004 PWs) bands (ev): -6.8736 -6.8732 -6.7876 -6.7864 -2.8271 -2.8032 -2.7377 -2.7257 -2.6545 -2.5862 -2.5415 -2.4380 -2.1840 -2.1810 -2.1143 -2.0859 -2.0368 -2.0155 -1.9856 -1.9540 -1.8077 -1.7640 -1.6759 -1.5928 1.1212 1.1578 1.5540 1.5618 3.0027 3.0712 3.4377 3.4865 4.0018 4.0348 4.2920 4.3210 8.5340 8.5531 9.2590 9.2923 10.4725 10.5082 10.6935 10.7287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3066 ( 3004 PWs) bands (ev): -6.8272 -6.8272 -6.8261 -6.8261 -2.7962 -2.7962 -2.7572 -2.7572 -2.6104 -2.6104 -2.5182 -2.5182 -2.1551 -2.1551 -2.1307 -2.1307 -2.0165 -2.0165 -1.9760 -1.9760 -1.7636 -1.7636 -1.6750 -1.6750 1.2100 1.2100 1.2498 1.2498 3.5302 3.5302 3.5992 3.5992 4.0880 4.0880 4.1610 4.1610 8.6457 8.6457 8.7007 8.7007 10.4360 10.4360 10.4836 10.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2978 PWs) bands (ev): -6.8963 -6.8953 -6.7741 -6.7717 -2.8393 -2.8002 -2.7143 -2.7136 -2.6857 -2.6004 -2.5378 -2.3909 -2.1966 -2.1799 -2.1024 -2.0535 -2.0386 -2.0275 -1.9704 -1.9703 -1.8765 -1.7812 -1.6369 -1.5141 1.2864 1.3891 1.8656 1.9048 2.7056 2.7662 2.8903 2.9107 3.9412 3.9470 4.1245 4.1423 9.3864 9.4521 9.8809 9.9063 10.1095 10.1740 11.1119 11.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1533 ( 2996 PWs) bands (ev): -6.8746 -6.8740 -6.7881 -6.7863 -2.8264 -2.7922 -2.7195 -2.7182 -2.6824 -2.6179 -2.5417 -2.4369 -2.1735 -2.1641 -2.1095 -2.0700 -2.0444 -2.0295 -1.9742 -1.9726 -1.8405 -1.7833 -1.6628 -1.5688 1.2441 1.3072 1.6697 1.6869 2.8623 2.8866 3.3419 3.3515 3.7630 3.7679 4.2971 4.3074 9.0245 9.0580 9.7290 9.7918 10.4398 10.4712 11.0434 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3066 ( 3008 PWs) bands (ev): -6.8279 -6.8279 -6.8264 -6.8264 -2.7973 -2.7973 -2.7274 -2.7274 -2.6558 -2.6558 -2.5122 -2.5122 -2.1482 -2.1482 -2.1047 -2.1047 -2.0398 -2.0398 -1.9756 -1.9756 -1.7887 -1.7887 -1.6636 -1.6636 1.3359 1.3359 1.4011 1.4011 3.2372 3.2372 3.3079 3.3079 4.1086 4.1086 4.1728 4.1728 9.0337 9.0337 9.1065 9.1065 10.8452 10.8452 10.9235 10.9235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2996 PWs) bands (ev): -6.8349 -6.8340 -6.7849 -6.7835 -2.8251 -2.8061 -2.6987 -2.6986 -2.6911 -2.5785 -2.4803 -2.4087 -2.1864 -2.1841 -2.0866 -2.0350 -2.0282 -2.0181 -1.9738 -1.9536 -1.7340 -1.7186 -1.6384 -1.5338 1.3403 1.3951 1.6421 1.6592 2.3688 2.4263 3.1894 3.2415 3.6127 3.6813 3.7982 3.8450 9.6195 9.6222 9.7897 9.8832 10.1392 10.2125 11.7303 11.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1533 ( 3006 PWs) bands (ev): -6.8236 -6.8230 -6.7882 -6.7872 -2.8136 -2.7980 -2.7083 -2.7052 -2.6764 -2.5994 -2.4963 -2.4470 -2.1659 -2.1598 -2.0931 -2.0596 -2.0318 -2.0227 -1.9733 -1.9584 -1.7351 -1.7125 -1.6285 -1.5474 1.2202 1.2593 1.4425 1.4501 2.5530 2.5826 3.4891 3.5035 3.6344 3.6650 4.0346 4.0430 9.2480 9.2860 9.7767 9.8389 10.2249 10.2265 11.1341 11.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3066 ( 3020 PWs) bands (ev): -6.8026 -6.8026 -6.8008 -6.8008 -2.7941 -2.7941 -2.7153 -2.7153 -2.6429 -2.6429 -2.4958 -2.4958 -2.1407 -2.1407 -2.0922 -2.0922 -2.0327 -2.0327 -1.9682 -1.9682 -1.7259 -1.7259 -1.5863 -1.5863 1.1701 1.1701 1.2527 1.2527 2.9674 2.9674 3.0480 3.0480 4.1713 4.1713 4.2311 4.2311 9.0147 9.0147 9.0849 9.0849 11.0091 11.0091 11.0910 11.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7265 ev ! total energy = -242.54381158 Ry Harris-Foulkes estimate = -242.54381145 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.27966236 Ry hartree contribution = 68.16746245 Ry xc contribution = -58.75625135 Ry ewald contribution = -163.67536033 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CdSe.save init_run : 4.55s CPU 26.99s WALL ( 1 calls) electrons : 80.81s CPU 85.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 3.45s WALL ( 1 calls) potinit : 0.59s CPU 2.84s WALL ( 1 calls) Called by electrons: c_bands : 61.17s CPU 62.05s WALL ( 14 calls) sum_band : 13.68s CPU 14.41s WALL ( 14 calls) v_of_rho : 0.66s CPU 1.76s WALL ( 14 calls) v_h : 0.03s CPU 0.06s WALL ( 14 calls) v_xc : 0.62s CPU 1.02s WALL ( 14 calls) newd : 4.67s CPU 5.10s WALL ( 14 calls) mix_rho : 0.61s CPU 1.73s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.16s WALL ( 870 calls) cegterg : 59.05s CPU 59.54s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.90s WALL ( 420 calls) addusdens : 2.26s CPU 2.26s WALL ( 14 calls) Called by *egterg: h_psi : 35.49s CPU 36.84s WALL ( 1461 calls) s_psi : 2.82s CPU 2.84s WALL ( 1461 calls) g_psi : 0.04s CPU 0.06s WALL ( 1011 calls) cdiaghg : 12.61s CPU 13.04s WALL ( 1401 calls) cegterg:over : 4.32s CPU 3.95s WALL ( 1011 calls) cegterg:upda : 0.40s CPU 0.71s WALL ( 1011 calls) cegterg:last : 0.19s CPU 0.34s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 29.57s CPU 30.13s WALL ( 1461 calls) h_psi:vnl : 5.89s CPU 6.64s WALL ( 1461 calls) add_vuspsi : 1.57s CPU 2.10s WALL ( 1461 calls) General routines calbec : 5.95s CPU 5.85s WALL ( 1881 calls) fft : 1.12s CPU 2.75s WALL ( 428 calls) ffts : 0.07s CPU 0.26s WALL ( 112 calls) fftw : 30.37s CPU 30.32s WALL ( 231112 calls) interpolate : 0.26s CPU 0.47s WALL ( 112 calls) Parallel routines fft_scatter : 24.73s CPU 23.95s WALL ( 231652 calls) PWSCF : 1m31.25s CPU 2m42.82s WALL This run was terminated on: 17:53:12 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=