Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 253 60 16 15968 1835 271 Max 254 61 17 15971 1871 277 Sum 9121 2173 595 574913 66539 9841 bravais-lattice index = 14 lattice parameter (alat) = 14.3913 a.u. unit-cell volume = 2107.5779 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.391284 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: /users/gautes/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: /users/gautes/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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 574913 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 66539 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 466, 100) NL pseudopotentials 1.12 Mb ( 233, 316) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.12 Mb ( 15970) G-vector shells 0.02 Mb ( 2146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 466, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.96 Mb ( 316, 2, 100) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 83.98262, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -388.17216388 Ry Harris-Foulkes estimate = -388.31299795 Ry estimated scf accuracy < 0.30577984 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.4 secs total energy = -388.22798251 Ry Harris-Foulkes estimate = -388.25179753 Ry estimated scf accuracy < 0.04472526 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 4.4 total cpu time spent up to now is 42.4 secs total energy = -388.23702820 Ry Harris-Foulkes estimate = -388.24008987 Ry estimated scf accuracy < 0.00634996 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 5.5 total cpu time spent up to now is 52.2 secs total energy = -388.23820022 Ry Harris-Foulkes estimate = -388.24013279 Ry estimated scf accuracy < 0.00438209 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 3.7 total cpu time spent up to now is 60.7 secs total energy = -388.23904919 Ry Harris-Foulkes estimate = -388.23911374 Ry estimated scf accuracy < 0.00012609 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -388.23910010 Ry Harris-Foulkes estimate = -388.23909982 Ry estimated scf accuracy < 0.00000321 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 79.5 secs total energy = -388.23910111 Ry Harris-Foulkes estimate = -388.23910111 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8363 PWs) bands (ev): -7.7012 -7.7012 -6.5684 -6.5684 -6.1920 -6.1920 -6.1920 -6.1920 -6.1904 -6.1904 -5.8974 -5.8974 -5.8974 -5.8974 -5.8950 -5.8950 -2.1457 -2.1457 -2.1457 -2.1457 -2.1352 -2.1352 -2.1352 -2.1352 -1.5054 -1.5054 -1.5008 -1.5008 -1.5008 -1.5008 -1.4853 -1.4853 -1.4626 -1.4626 -1.4626 -1.4626 -0.0768 -0.0768 0.1534 0.1534 0.1629 0.1629 0.1630 0.1630 0.5274 0.5274 1.6696 1.6696 1.6696 1.6696 3.4673 3.4673 3.4673 3.4673 3.5706 3.5706 3.9882 3.9882 4.1520 4.1520 4.1520 4.1520 5.1282 5.1282 5.1282 5.1282 5.2237 5.2237 5.4398 5.4398 5.4398 5.4398 5.4839 5.4839 5.7172 5.7172 5.7173 5.7173 5.7218 5.7218 6.1167 6.1167 6.1167 6.1167 7.6121 7.6121 7.8315 7.8315 7.9287 7.9287 7.9287 7.9287 8.2876 8.2876 8.5187 8.5187 10.0262 10.0262 10.0460 10.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 8333 PWs) bands (ev): -7.5847 -7.5847 -6.7088 -6.7088 -6.2770 -6.2770 -6.1574 -6.1574 -6.1562 -6.1562 -5.9439 -5.9439 -5.9425 -5.9425 -5.8589 -5.8589 -2.2035 -2.2035 -2.1615 -2.1615 -2.1531 -2.1531 -2.1318 -2.1318 -1.5907 -1.5907 -1.5403 -1.5403 -1.5145 -1.5145 -1.4936 -1.4936 -1.4672 -1.4672 -1.4660 -1.4660 0.2023 0.2023 0.3321 0.3321 0.3447 0.3447 0.7505 0.7505 0.8578 0.8578 1.8379 1.8379 1.8422 1.8422 2.9388 2.9388 3.3141 3.3141 3.3690 3.3690 3.8110 3.8110 3.8705 3.8705 4.1810 4.1810 4.3058 4.3058 4.7042 4.7042 4.8349 4.8349 4.8492 4.8492 5.1733 5.1733 5.2373 5.2373 5.4035 5.4035 5.4826 5.4826 5.6657 5.6657 5.8099 5.8099 6.0620 6.0620 8.2110 8.2110 8.3931 8.3931 8.4321 8.4321 8.7473 8.7473 9.0213 9.0213 9.1639 9.1639 10.3456 10.3456 10.7487 10.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8292 PWs) bands (ev): -7.3947 -7.3947 -6.9483 -6.9483 -6.3085 -6.3085 -6.0918 -6.0918 -6.0899 -6.0899 -6.0215 -6.0215 -6.0208 -6.0208 -5.8486 -5.8486 -2.2475 -2.2475 -2.1916 -2.1916 -2.1554 -2.1554 -2.1338 -2.1338 -1.6423 -1.6423 -1.5773 -1.5773 -1.5238 -1.5238 -1.4999 -1.4999 -1.4723 -1.4723 -1.4616 -1.4616 0.5571 0.5571 0.5795 0.5795 0.6043 0.6043 0.9790 0.9790 1.9357 1.9357 1.9508 1.9508 2.1625 2.1625 2.2235 2.2235 3.0585 3.0585 3.3561 3.3561 3.3616 3.3616 3.4602 3.4602 3.4985 3.4985 3.7236 3.7236 4.2878 4.2878 4.5972 4.5972 4.6419 4.6419 4.8202 4.8202 4.8954 4.8954 5.2688 5.2688 5.5741 5.5741 5.6381 5.6381 5.8329 5.8329 5.9019 5.9019 8.7991 8.7991 9.0424 9.0424 9.0442 9.0442 9.0699 9.0699 9.2337 9.2337 9.5284 9.5284 10.2986 10.2986 10.3370 10.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8333 PWs) bands (ev): -7.5847 -7.5847 -6.7088 -6.7088 -6.2769 -6.2769 -6.1574 -6.1574 -6.1562 -6.1562 -5.9439 -5.9439 -5.9426 -5.9426 -5.8589 -5.8589 -2.2035 -2.2035 -2.1615 -2.1615 -2.1531 -2.1531 -2.1318 -2.1318 -1.5907 -1.5907 -1.5403 -1.5403 -1.5145 -1.5145 -1.4936 -1.4936 -1.4672 -1.4672 -1.4660 -1.4660 0.2023 0.2023 0.3321 0.3321 0.3447 0.3447 0.7505 0.7505 0.8578 0.8578 1.8379 1.8379 1.8422 1.8422 2.9388 2.9388 3.3141 3.3141 3.3690 3.3690 3.8110 3.8110 3.8705 3.8705 4.1810 4.1810 4.3058 4.3058 4.7042 4.7042 4.8349 4.8349 4.8492 4.8492 5.1733 5.1733 5.2373 5.2373 5.4035 5.4035 5.4826 5.4826 5.6657 5.6657 5.8099 5.8099 6.0620 6.0620 8.2110 8.2110 8.3931 8.3931 8.4321 8.4321 8.7473 8.7473 9.0213 9.0213 9.1639 9.1639 10.3456 10.3456 10.7488 10.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8300 PWs) bands (ev): -7.5426 -7.5426 -6.7332 -6.7332 -6.2322 -6.2322 -6.2315 -6.2315 -6.1976 -6.1976 -6.0019 -6.0019 -5.8622 -5.8622 -5.8607 -5.8607 -2.1989 -2.1989 -2.1933 -2.1933 -2.1550 -2.1550 -2.1323 -2.1323 -1.5785 -1.5785 -1.5763 -1.5763 -1.5235 -1.5235 -1.5031 -1.5031 -1.4746 -1.4746 -1.4619 -1.4619 0.4575 0.4575 0.4764 0.4764 0.4897 0.4897 0.5515 0.5515 1.0197 1.0197 1.8785 1.8785 2.0353 2.0353 2.8736 2.8736 3.2330 3.2330 3.2781 3.2781 3.4397 3.4397 4.0743 4.0743 4.2218 4.2218 4.2326 4.2326 4.2524 4.2524 4.5970 4.5970 4.8129 4.8129 4.8350 4.8350 5.3326 5.3326 5.4249 5.4249 5.4812 5.4812 5.6302 5.6302 5.7040 5.7040 5.7982 5.7982 8.3748 8.3748 8.7414 8.7414 8.7791 8.7791 9.1293 9.1293 9.2640 9.2640 9.4305 9.4305 10.7032 10.7035 10.7237 10.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8359 PWs) bands (ev): -7.3308 -7.3308 -6.9601 -6.9601 -6.3773 -6.3773 -6.2073 -6.2073 -6.1101 -6.1101 -6.0095 -6.0095 -5.8980 -5.8980 -5.8633 -5.8633 -2.2610 -2.2610 -2.1943 -2.1943 -2.1601 -2.1601 -2.1386 -2.1386 -1.6554 -1.6554 -1.5761 -1.5761 -1.5237 -1.5237 -1.5038 -1.5038 -1.4760 -1.4760 -1.4674 -1.4674 0.4553 0.4553 0.6851 0.6851 1.0042 1.0042 1.3824 1.3824 1.6685 1.6685 2.1238 2.1238 2.3043 2.3043 2.4164 2.4164 2.6697 2.6697 2.9406 2.9406 3.1789 3.1789 3.3411 3.3411 3.4555 3.4555 4.0024 4.0024 4.3306 4.3306 4.4601 4.4601 4.5247 4.5247 4.7386 4.7386 4.8936 4.8936 5.0610 5.0610 5.2903 5.2903 5.3675 5.3675 5.5628 5.5628 5.8526 5.8526 9.1313 9.1313 9.3427 9.3427 9.4801 9.4801 9.6288 9.6288 9.9580 9.9580 10.0018 10.0019 10.6703 10.6703 11.2025 11.2026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8352 PWs) bands (ev): -7.4164 -7.4164 -6.8749 -6.8749 -6.3947 -6.3947 -6.1453 -6.1453 -6.0907 -6.0907 -6.0213 -6.0213 -5.8977 -5.8977 -5.8836 -5.8836 -2.2524 -2.2524 -2.1829 -2.1829 -2.1544 -2.1544 -2.1381 -2.1381 -1.6493 -1.6493 -1.5543 -1.5543 -1.5390 -1.5390 -1.4814 -1.4814 -1.4790 -1.4790 -1.4680 -1.4680 0.3162 0.3162 0.5034 0.5034 1.1327 1.1327 1.1771 1.1771 1.2669 1.2669 2.0753 2.0753 2.0834 2.0834 2.4246 2.4246 2.9569 2.9569 3.3034 3.3034 3.3575 3.3575 3.4396 3.4396 3.4953 3.4953 4.2323 4.2323 4.3230 4.3230 4.5160 4.5160 4.9347 4.9347 4.9839 4.9839 5.0158 5.0158 5.0829 5.0829 5.1114 5.1114 5.2803 5.2803 5.4496 5.4496 6.0356 6.0356 8.7619 8.7619 9.1307 9.1307 9.1957 9.1957 9.5335 9.5335 9.6817 9.6817 9.7684 9.7684 10.8079 10.8079 11.0865 11.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8292 PWs) bands (ev): -7.3947 -7.3947 -6.9483 -6.9483 -6.3085 -6.3085 -6.0918 -6.0918 -6.0899 -6.0899 -6.0215 -6.0215 -6.0208 -6.0208 -5.8486 -5.8486 -2.2475 -2.2475 -2.1916 -2.1916 -2.1554 -2.1554 -2.1338 -2.1338 -1.6423 -1.6423 -1.5773 -1.5773 -1.5238 -1.5238 -1.4999 -1.4999 -1.4723 -1.4723 -1.4616 -1.4616 0.5571 0.5571 0.5795 0.5795 0.6043 0.6043 0.9790 0.9790 1.9357 1.9357 1.9508 1.9508 2.1625 2.1625 2.2235 2.2235 3.0585 3.0585 3.3561 3.3561 3.3616 3.3616 3.4602 3.4602 3.4985 3.4985 3.7236 3.7236 4.2878 4.2878 4.5972 4.5972 4.6419 4.6419 4.8202 4.8202 4.8954 4.8954 5.2688 5.2688 5.5741 5.5741 5.6381 5.6381 5.8329 5.8329 5.9019 5.9019 8.7991 8.7991 9.0423 9.0423 9.0442 9.0442 9.0699 9.0699 9.2337 9.2337 9.5284 9.5284 10.2986 10.2986 10.3370 10.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8359 PWs) bands (ev): -7.3308 -7.3308 -6.9601 -6.9601 -6.3773 -6.3773 -6.2073 -6.2073 -6.1101 -6.1101 -6.0095 -6.0095 -5.8980 -5.8980 -5.8632 -5.8632 -2.2610 -2.2610 -2.1943 -2.1943 -2.1601 -2.1601 -2.1386 -2.1386 -1.6554 -1.6554 -1.5761 -1.5761 -1.5237 -1.5237 -1.5038 -1.5038 -1.4760 -1.4760 -1.4674 -1.4674 0.4553 0.4553 0.6851 0.6851 1.0042 1.0042 1.3824 1.3824 1.6685 1.6685 2.1238 2.1238 2.3043 2.3043 2.4164 2.4164 2.6697 2.6697 2.9406 2.9406 3.1789 3.1789 3.3411 3.3411 3.4555 3.4555 4.0024 4.0024 4.3306 4.3306 4.4601 4.4601 4.5247 4.5247 4.7386 4.7386 4.8936 4.8936 5.0610 5.0610 5.2903 5.2903 5.3675 5.3675 5.5628 5.5628 5.8526 5.8526 9.1313 9.1313 9.3427 9.3427 9.4801 9.4801 9.6287 9.6288 9.9580 9.9580 10.0018 10.0018 10.6703 10.6703 11.2025 11.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8336 PWs) bands (ev): -7.1428 -7.1428 -7.1428 -7.1428 -6.2654 -6.2654 -6.2654 -6.2654 -6.1530 -6.1530 -6.1530 -6.1530 -5.8333 -5.8333 -5.8333 -5.8333 -2.2411 -2.2411 -2.2411 -2.2411 -2.1517 -2.1517 -2.1517 -2.1517 -1.6267 -1.6267 -1.6267 -1.6267 -1.5231 -1.5231 -1.5231 -1.5231 -1.4662 -1.4662 -1.4662 -1.4662 0.8247 0.8247 0.8247 0.8247 1.1963 1.1963 1.1963 1.1963 1.9502 1.9502 1.9502 1.9502 2.5110 2.5110 2.5110 2.5110 3.0504 3.0504 3.0504 3.0504 3.0868 3.0868 3.0868 3.0868 3.1986 3.1986 3.1986 3.1986 3.9770 3.9770 3.9770 3.9770 4.5138 4.5138 4.5138 4.5138 5.0035 5.0035 5.0035 5.0035 5.5906 5.5906 5.5906 5.5906 5.6114 5.6114 5.6114 5.6114 9.4951 9.4951 9.4951 9.4951 9.8381 9.8381 9.8381 9.8381 10.2764 10.2764 10.2764 10.2764 10.9354 10.9354 10.9354 10.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8359 PWs) bands (ev): -7.3308 -7.3308 -6.9601 -6.9601 -6.3773 -6.3773 -6.2073 -6.2073 -6.1101 -6.1101 -6.0095 -6.0095 -5.8980 -5.8980 -5.8632 -5.8632 -2.2610 -2.2610 -2.1943 -2.1943 -2.1601 -2.1601 -2.1386 -2.1386 -1.6554 -1.6554 -1.5761 -1.5761 -1.5237 -1.5237 -1.5038 -1.5038 -1.4760 -1.4760 -1.4674 -1.4674 0.4553 0.4553 0.6852 0.6852 1.0042 1.0042 1.3824 1.3824 1.6685 1.6685 2.1238 2.1238 2.3043 2.3043 2.4165 2.4165 2.6697 2.6697 2.9406 2.9406 3.1789 3.1789 3.3411 3.3411 3.4555 3.4555 4.0024 4.0024 4.3306 4.3306 4.4601 4.4601 4.5247 4.5247 4.7386 4.7386 4.8936 4.8936 5.0610 5.0610 5.2903 5.2903 5.3675 5.3675 5.5628 5.5628 5.8526 5.8526 9.1313 9.1313 9.3427 9.3427 9.4801 9.4801 9.6287 9.6287 9.9580 9.9580 10.0018 10.0019 10.6703 10.6703 11.2025 11.2026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8352 PWs) bands (ev): -7.4164 -7.4164 -6.8749 -6.8749 -6.3947 -6.3947 -6.1453 -6.1453 -6.0907 -6.0907 -6.0213 -6.0213 -5.8977 -5.8977 -5.8836 -5.8836 -2.2524 -2.2524 -2.1829 -2.1829 -2.1544 -2.1544 -2.1381 -2.1381 -1.6493 -1.6493 -1.5543 -1.5543 -1.5390 -1.5390 -1.4814 -1.4814 -1.4790 -1.4790 -1.4680 -1.4680 0.3162 0.3162 0.5034 0.5034 1.1327 1.1327 1.1771 1.1771 1.2669 1.2669 2.0753 2.0753 2.0834 2.0834 2.4246 2.4246 2.9569 2.9569 3.3034 3.3034 3.3575 3.3575 3.4396 3.4396 3.4953 3.4953 4.2323 4.2323 4.3230 4.3230 4.5160 4.5160 4.9347 4.9347 4.9839 4.9839 5.0158 5.0158 5.0829 5.0829 5.1114 5.1114 5.2803 5.2803 5.4496 5.4496 6.0356 6.0356 8.7619 8.7619 9.1307 9.1307 9.1957 9.1957 9.5335 9.5335 9.6817 9.6817 9.7684 9.7684 10.8079 10.8079 11.0865 11.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8372 PWs) bands (ev): -7.1365 -7.1365 -7.1361 -7.1361 -6.3599 -6.3599 -6.3598 -6.3598 -5.9967 -5.9967 -5.9965 -5.9965 -5.9020 -5.9020 -5.9005 -5.9005 -2.2782 -2.2782 -2.1930 -2.1930 -2.1535 -2.1535 -2.1511 -2.1511 -1.6718 -1.6718 -1.5737 -1.5737 -1.5142 -1.5142 -1.5016 -1.5016 -1.4902 -1.4902 -1.4729 -1.4729 0.5795 0.5795 0.5896 0.5896 1.6527 1.6527 1.6552 1.6552 2.1546 2.1546 2.1699 2.1699 2.1778 2.1778 2.1940 2.1940 2.6009 2.6009 2.6107 2.6107 2.7512 2.7512 2.7758 2.7758 3.8543 3.8543 3.8703 3.8703 4.3810 4.3810 4.4471 4.4471 4.5593 4.5593 4.6029 4.6029 4.7237 4.7237 4.7762 4.7762 5.2636 5.2636 5.2911 5.2911 5.5517 5.5517 5.5624 5.5624 9.6343 9.6343 9.6745 9.6745 9.7987 9.7987 9.8376 9.8376 10.4213 10.4213 10.4545 10.4545 10.9770 10.9770 11.0907 11.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4903 ev ! total energy = -388.23910116 Ry Harris-Foulkes estimate = -388.23910116 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.15698381 Ry hartree contribution = 85.89233721 Ry xc contribution = -108.30448233 Ry ewald contribution = -290.66997223 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Al2CdSe4.save init_run : 3.59s CPU 4.53s WALL ( 1 calls) electrons : 75.29s CPU 80.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.22s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 50.81s CPU 51.26s WALL ( 9 calls) sum_band : 20.78s CPU 23.21s WALL ( 9 calls) v_of_rho : 0.40s CPU 0.42s WALL ( 9 calls) v_h : 0.03s CPU 0.04s WALL ( 9 calls) v_xc : 0.37s CPU 0.38s WALL ( 9 calls) newd : 3.30s CPU 5.87s WALL ( 9 calls) mix_rho : 0.18s CPU 0.17s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 247 calls) cegterg : 48.68s CPU 49.11s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.95s WALL ( 117 calls) addusdens : 3.12s CPU 5.45s WALL ( 9 calls) Called by *egterg: h_psi : 34.49s CPU 34.72s WALL ( 541 calls) s_psi : 2.49s CPU 2.51s WALL ( 541 calls) g_psi : 0.05s CPU 0.06s WALL ( 411 calls) cdiaghg : 8.48s CPU 8.69s WALL ( 515 calls) cegterg:over : 1.96s CPU 1.81s WALL ( 411 calls) cegterg:upda : 1.43s CPU 1.48s WALL ( 411 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 117 calls) cdiaghg:chol : 0.38s CPU 0.52s WALL ( 515 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 515 calls) cdiaghg:para : 0.67s CPU 0.69s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 28.65s CPU 28.92s WALL ( 541 calls) h_psi:vnl : 5.74s CPU 5.68s WALL ( 541 calls) add_vuspsi : 2.78s CPU 2.88s WALL ( 541 calls) General routines calbec : 3.94s CPU 3.78s WALL ( 658 calls) fft : 0.83s CPU 0.85s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 28.15s CPU 28.45s WALL ( 156600 calls) interpolate : 0.22s CPU 0.23s WALL ( 72 calls) Parallel routines fft_scatter : 10.54s CPU 10.55s WALL ( 156945 calls) PWSCF : 1m22.71s CPU 1m30.17s WALL This run was terminated on: 19:15:23 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=