Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:38 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 34 9 2744 1111 163 Max 63 35 10 2751 1133 170 Sum 4519 2515 691 197879 80875 11935 bravais-lattice index = 14 lattice parameter (alat) = 14.1903 a.u. unit-cell volume = 1982.5086 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 4 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 327.0000 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)= 14.190330 celldm(2)= 1.000000 celldm(3)= 0.801137 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 0.801137 ) 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 1.248226 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C 4.00 12.01070 C( 1.00) B 3.00 10.81100 B( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 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 0.3120564), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6241128), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3120564), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6241128), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3120564), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6241128), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3120564), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6241128), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3120564), 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 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 197879 G-vectors FFT dimensions: ( 81, 81, 72) Smooth grid: 80875 G-vectors FFT dimensions: ( 64, 64, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 284, 108) NL pseudopotentials 0.62 Mb ( 142, 286) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2751) G-vector shells 0.01 Mb ( 1322) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 284, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.94 Mb ( 286, 2, 108) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 89.99563, renormalised to 90.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 66.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.2 secs total energy = -422.83048613 Ry Harris-Foulkes estimate = -424.80098825 Ry estimated scf accuracy < 2.93915278 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.7 secs total energy = -422.57073086 Ry Harris-Foulkes estimate = -424.39483596 Ry estimated scf accuracy < 3.83440194 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.6 secs total energy = -423.47302101 Ry Harris-Foulkes estimate = -423.99802413 Ry estimated scf accuracy < 1.59041153 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -423.68862410 Ry Harris-Foulkes estimate = -423.70395753 Ry estimated scf accuracy < 0.02853747 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 3.4 total cpu time spent up to now is 41.7 secs total energy = -423.69950751 Ry Harris-Foulkes estimate = -423.70769238 Ry estimated scf accuracy < 0.02229980 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 2.5 total cpu time spent up to now is 46.6 secs total energy = -423.70303121 Ry Harris-Foulkes estimate = -423.70344069 Ry estimated scf accuracy < 0.00079449 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 3.9 total cpu time spent up to now is 52.8 secs total energy = -423.70322892 Ry Harris-Foulkes estimate = -423.70329821 Ry estimated scf accuracy < 0.00013927 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.2 total cpu time spent up to now is 57.8 secs total energy = -423.70326063 Ry Harris-Foulkes estimate = -423.70326675 Ry estimated scf accuracy < 0.00001395 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.6 total cpu time spent up to now is 63.1 secs total energy = -423.70326358 Ry Harris-Foulkes estimate = -423.70326369 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 3.4 total cpu time spent up to now is 69.7 secs total energy = -423.70326372 Ry Harris-Foulkes estimate = -423.70326374 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -17.1513 -17.1513 -16.9655 -16.9655 -16.9233 -16.9233 -16.9229 -16.9229 -16.8566 -16.8566 -16.8566 -16.8566 -16.3474 -16.3474 -16.3366 -16.3366 -10.6920 -10.6920 -10.5848 -10.5848 -6.7904 -6.7904 -6.6539 -6.6539 -6.6528 -6.6528 -6.5552 -6.5552 -6.5526 -6.5526 -6.3807 -6.3807 -6.1179 -6.1179 -5.2466 -5.2466 -5.2242 -5.2242 -4.4248 -4.4248 -4.3408 -4.3408 -4.3303 -4.3303 -4.1592 -4.1592 -4.1109 -4.1109 -4.0995 -4.0995 -3.0454 -3.0454 -3.0445 -3.0445 -2.9331 -2.9331 -2.8753 -2.8753 -2.6965 -2.6965 -2.6941 -2.6941 -2.6894 -2.6894 -2.5453 -2.5453 -2.4895 -2.4895 -2.4801 -2.4801 -2.3886 -2.3886 -2.1851 -2.1851 -2.0596 -2.0596 -2.0496 -2.0496 -1.9913 -1.9913 -1.9831 -1.9831 -1.9320 -1.9320 -1.9244 -1.9244 -1.3865 -1.3865 -1.3806 -1.3806 4.2513 4.2513 4.5294 4.5294 4.5311 4.5311 5.0568 5.0568 5.0776 5.0776 5.0803 5.0803 5.1089 5.1091 5.1134 5.1136 5.3272 5.3303 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3121 ( 10098 PWs) bands (ev): -17.1310 -17.1310 -16.9792 -16.9792 -16.9180 -16.9180 -16.9176 -16.9176 -16.8617 -16.8617 -16.8617 -16.8617 -16.3506 -16.3506 -16.3407 -16.3407 -10.6991 -10.6991 -10.6249 -10.6249 -6.7449 -6.7449 -6.6537 -6.6537 -6.6521 -6.6521 -6.5597 -6.5597 -6.5582 -6.5582 -6.2922 -6.2922 -5.9804 -5.9804 -5.2135 -5.2135 -5.1925 -5.1925 -4.4277 -4.4277 -4.3634 -4.3634 -4.3575 -4.3575 -4.1798 -4.1798 -4.0947 -4.0947 -4.0887 -4.0887 -3.1848 -3.1848 -3.1510 -3.1510 -2.9595 -2.9595 -2.8751 -2.8751 -2.8716 -2.8716 -2.8241 -2.8241 -2.7282 -2.7282 -2.7181 -2.7181 -2.5130 -2.5130 -2.4200 -2.4200 -2.4150 -2.4150 -2.2211 -2.2211 -1.9570 -1.9570 -1.9487 -1.9487 -1.9325 -1.9325 -1.9279 -1.9279 -1.9278 -1.9278 -1.8203 -1.8203 -1.3750 -1.3750 -1.3670 -1.3670 4.4046 4.4046 4.5743 4.5743 4.5749 4.5749 4.8767 4.8767 4.8804 4.8804 5.0695 5.0695 5.3445 5.3446 5.3448 5.3450 5.5587 5.5645 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.6241 ( 10116 PWs) bands (ev): -17.1048 -17.1048 -16.9988 -16.9988 -16.9114 -16.9114 -16.9110 -16.9110 -16.8682 -16.8682 -16.8682 -16.8682 -16.3510 -16.3510 -16.3474 -16.3474 -10.6892 -10.6892 -10.6809 -10.6809 -6.7151 -6.7151 -6.6536 -6.6536 -6.6513 -6.6513 -6.5642 -6.5642 -6.5637 -6.5637 -6.1719 -6.1719 -5.8314 -5.8314 -5.1794 -5.1794 -5.1602 -5.1602 -4.4256 -4.4256 -4.3921 -4.3921 -4.3730 -4.3730 -4.1912 -4.1912 -4.0944 -4.0944 -4.0821 -4.0821 -3.2685 -3.2685 -3.2277 -3.2277 -3.1942 -3.1942 -3.1334 -3.1334 -2.9272 -2.9272 -2.9219 -2.9219 -2.6900 -2.6900 -2.6871 -2.6871 -2.4699 -2.4699 -2.3819 -2.3819 -2.3804 -2.3804 -2.2681 -2.2681 -1.9375 -1.9375 -1.9346 -1.9346 -1.9099 -1.9099 -1.9018 -1.9018 -1.8307 -1.8307 -1.7418 -1.7418 -1.3664 -1.3664 -1.3570 -1.3570 4.5867 4.5867 4.6988 4.6988 4.7059 4.7059 4.7076 4.7076 4.7119 4.7119 5.0526 5.0526 5.5058 5.5058 5.5063 5.5063 5.7931 5.7945 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10124 PWs) bands (ev): -17.1223 -17.1223 -16.9757 -16.9757 -16.9418 -16.9418 -16.9241 -16.9241 -16.8607 -16.8607 -16.8558 -16.8558 -16.3460 -16.3460 -16.3375 -16.3375 -10.6620 -10.6620 -10.5888 -10.5888 -7.1042 -7.1042 -6.6314 -6.6314 -6.5943 -6.5943 -6.5562 -6.5562 -6.4387 -6.4387 -6.3774 -6.3774 -5.8452 -5.8452 -5.3094 -5.3094 -5.1976 -5.1976 -4.4516 -4.4516 -4.3847 -4.3847 -4.3489 -4.3489 -4.2928 -4.2928 -4.2343 -4.2343 -4.1399 -4.1399 -3.0211 -3.0211 -2.9911 -2.9911 -2.8060 -2.8060 -2.7843 -2.7843 -2.7367 -2.7367 -2.7115 -2.7115 -2.6022 -2.6022 -2.5669 -2.5669 -2.4444 -2.4444 -2.3737 -2.3737 -2.3403 -2.3403 -2.2295 -2.2295 -2.0753 -2.0753 -2.0613 -2.0613 -2.0320 -2.0320 -2.0059 -2.0059 -1.9911 -1.9911 -1.9587 -1.9587 -1.4556 -1.4556 -1.3707 -1.3707 4.3601 4.3601 4.5358 4.5358 4.6311 4.6311 4.9882 4.9882 5.0271 5.0271 5.0526 5.0526 5.1231 5.1231 5.2457 5.2457 5.3456 5.3456 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.3121 ( 10100 PWs) bands (ev): -17.1039 -17.1039 -16.9813 -16.9813 -16.9379 -16.9379 -16.9187 -16.9187 -16.8694 -16.8694 -16.8610 -16.8610 -16.3498 -16.3498 -16.3420 -16.3420 -10.6731 -10.6731 -10.6250 -10.6250 -7.0980 -7.0980 -6.6282 -6.6282 -6.6000 -6.6000 -6.5652 -6.5652 -6.3148 -6.3148 -6.2750 -6.2750 -5.7891 -5.7891 -5.3147 -5.3147 -5.1610 -5.1610 -4.4355 -4.4355 -4.4111 -4.4111 -4.3871 -4.3871 -4.2922 -4.2922 -4.2268 -4.2268 -4.1322 -4.1322 -3.1481 -3.1481 -3.0291 -3.0291 -2.9229 -2.9229 -2.8744 -2.8744 -2.8434 -2.8434 -2.7689 -2.7689 -2.6911 -2.6911 -2.6617 -2.6617 -2.5381 -2.5381 -2.4333 -2.4333 -2.3410 -2.3410 -2.2466 -2.2466 -2.0094 -2.0094 -1.9858 -1.9858 -1.9586 -1.9586 -1.9519 -1.9519 -1.8852 -1.8852 -1.7987 -1.7987 -1.4685 -1.4685 -1.3576 -1.3576 4.4162 4.4162 4.6027 4.6027 4.6874 4.6874 4.8774 4.8774 4.9839 4.9839 5.1632 5.1632 5.3600 5.3600 5.3808 5.3808 5.4261 5.4261 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.6241 ( 10110 PWs) bands (ev): -17.0809 -17.0809 -16.9911 -16.9911 -16.9347 -16.9347 -16.9114 -16.9114 -16.8779 -16.8779 -16.8681 -16.8681 -16.3515 -16.3515 -16.3487 -16.3487 -10.6738 -10.6738 -10.6702 -10.6702 -7.1196 -7.1196 -6.6479 -6.6479 -6.5539 -6.5539 -6.5362 -6.5362 -6.2030 -6.2030 -6.1560 -6.1560 -5.7557 -5.7557 -5.2992 -5.2992 -5.1857 -5.1857 -4.4481 -4.4481 -4.4103 -4.4103 -4.3935 -4.3935 -4.2745 -4.2745 -4.1925 -4.1925 -4.1203 -4.1203 -3.1982 -3.1982 -3.1686 -3.1686 -3.1377 -3.1377 -3.1232 -3.1232 -2.9063 -2.9063 -2.8047 -2.8047 -2.7210 -2.7210 -2.6878 -2.6878 -2.5436 -2.5436 -2.3588 -2.3588 -2.3427 -2.3427 -2.2833 -2.2833 -1.9626 -1.9626 -1.9492 -1.9492 -1.9249 -1.9249 -1.8921 -1.8921 -1.7716 -1.7716 -1.7121 -1.7121 -1.4655 -1.4655 -1.3748 -1.3748 4.4837 4.4837 4.6286 4.6286 4.8150 4.8150 4.8470 4.8470 4.9201 4.9201 5.1704 5.1704 5.4753 5.4753 5.5649 5.5650 5.6990 5.6991 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10118 PWs) bands (ev): -17.0599 -17.0599 -17.0370 -17.0370 -16.9401 -16.9401 -16.9251 -16.9251 -16.8673 -16.8673 -16.8549 -16.8549 -16.3439 -16.3439 -16.3390 -16.3390 -10.6214 -10.6214 -10.6027 -10.6027 -7.2904 -7.2904 -6.5996 -6.5996 -6.5682 -6.5682 -6.5337 -6.5337 -6.3955 -6.3955 -6.3615 -6.3615 -5.6347 -5.6347 -5.3614 -5.3614 -5.1524 -5.1524 -4.6400 -4.6400 -4.4206 -4.4206 -4.3447 -4.3447 -4.3393 -4.3393 -4.3066 -4.3066 -4.1775 -4.1775 -3.0010 -3.0010 -2.9039 -2.9039 -2.7984 -2.7984 -2.7397 -2.7397 -2.7010 -2.7010 -2.6647 -2.6647 -2.5699 -2.5699 -2.5489 -2.5489 -2.3471 -2.3471 -2.3375 -2.3375 -2.3277 -2.3277 -2.2783 -2.2783 -2.0860 -2.0860 -2.0696 -2.0696 -2.0522 -2.0522 -2.0371 -2.0371 -2.0151 -2.0151 -1.9986 -1.9986 -1.5594 -1.5594 -1.3532 -1.3532 4.5307 4.5307 4.5983 4.5983 4.7269 4.7269 4.7461 4.7461 4.9604 4.9604 5.0685 5.0685 5.2036 5.2036 5.3458 5.3459 5.3750 5.3750 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.3121 ( 10134 PWs) bands (ev): -17.0475 -17.0475 -17.0253 -17.0253 -16.9436 -16.9436 -16.9191 -16.9191 -16.8790 -16.8790 -16.8608 -16.8608 -16.3483 -16.3483 -16.3441 -16.3441 -10.6437 -10.6437 -10.6277 -10.6277 -7.2876 -7.2876 -6.6284 -6.6284 -6.5345 -6.5345 -6.5305 -6.5305 -6.2742 -6.2742 -6.2324 -6.2324 -5.6131 -5.6131 -5.3332 -5.3332 -5.1817 -5.1817 -4.6510 -4.6510 -4.3858 -4.3858 -4.3691 -4.3691 -4.3407 -4.3407 -4.3196 -4.3196 -4.1725 -4.1725 -3.0471 -3.0471 -3.0207 -3.0207 -2.8979 -2.8979 -2.8454 -2.8454 -2.7794 -2.7794 -2.7126 -2.7126 -2.7005 -2.7005 -2.6149 -2.6149 -2.5811 -2.5811 -2.4011 -2.4011 -2.2982 -2.2982 -2.2865 -2.2865 -2.0668 -2.0668 -2.0252 -2.0252 -1.9651 -1.9651 -1.9304 -1.9304 -1.8343 -1.8343 -1.7987 -1.7987 -1.5640 -1.5640 -1.3697 -1.3697 4.4804 4.4804 4.5603 4.5603 4.8110 4.8110 5.0160 5.0160 5.0714 5.0714 5.0885 5.0885 5.2947 5.2947 5.4556 5.4556 5.4657 5.4657 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 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 0.0000 0.0000 k = 0.0000-0.5774-0.6241 ( 10108 PWs) bands (ev): -17.0332 -17.0332 -17.0109 -17.0109 -16.9496 -16.9496 -16.9115 -16.9115 -16.8925 -16.8925 -16.8681 -16.8681 -16.3516 -16.3516 -16.3503 -16.3503 -10.6653 -10.6653 -10.6523 -10.6523 -7.2840 -7.2840 -6.6429 -6.6429 -6.5396 -6.5396 -6.5074 -6.5074 -6.1506 -6.1506 -6.0839 -6.0839 -5.5850 -5.5850 -5.2984 -5.2984 -5.2088 -5.2088 -4.6617 -4.6617 -4.4352 -4.4352 -4.3559 -4.3559 -4.3217 -4.3217 -4.3090 -4.3090 -4.1706 -4.1706 -3.1685 -3.1685 -3.0981 -3.0981 -3.0609 -3.0609 -3.0099 -3.0099 -2.9340 -2.9340 -2.8417 -2.8417 -2.6510 -2.6510 -2.6120 -2.6120 -2.6035 -2.6035 -2.3414 -2.3414 -2.3175 -2.3175 -2.3136 -2.3136 -2.0123 -2.0123 -1.9929 -1.9929 -1.9086 -1.9086 -1.8689 -1.8689 -1.7140 -1.7140 -1.7015 -1.7015 -1.5759 -1.5759 -1.3898 -1.3898 4.4666 4.4666 4.5305 4.5305 4.9475 4.9475 5.0226 5.0226 5.1956 5.1956 5.2633 5.2633 5.4214 5.4214 5.5228 5.5228 5.5957 5.5957 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10079 PWs) bands (ev): -17.0719 -17.0719 -16.9937 -16.9937 -16.9931 -16.9931 -16.8984 -16.8984 -16.8655 -16.8655 -16.8617 -16.8617 -16.3435 -16.3435 -16.3394 -16.3394 -10.6258 -10.6258 -10.5980 -10.5980 -7.2988 -7.2988 -6.5930 -6.5930 -6.5788 -6.5788 -6.5170 -6.5170 -6.3796 -6.3796 -6.3665 -6.3665 -5.6174 -5.6174 -5.3725 -5.3725 -5.2259 -5.2259 -4.5736 -4.5736 -4.4863 -4.4863 -4.3435 -4.3435 -4.3069 -4.3069 -4.2821 -4.2821 -4.1645 -4.1645 -3.0186 -3.0186 -2.8902 -2.8902 -2.7781 -2.7781 -2.7248 -2.7248 -2.7042 -2.7042 -2.6722 -2.6722 -2.6394 -2.6394 -2.5580 -2.5580 -2.4037 -2.4037 -2.3197 -2.3197 -2.2887 -2.2887 -2.2676 -2.2676 -2.0794 -2.0794 -2.0547 -2.0547 -2.0509 -2.0509 -2.0443 -2.0443 -2.0248 -2.0248 -1.9820 -1.9820 -1.4948 -1.4948 -1.4126 -1.4126 4.5257 4.5257 4.5641 4.5641 4.7235 4.7235 4.8480 4.8480 4.9689 4.9689 4.9826 4.9826 5.2151 5.2151 5.3772 5.3772 5.3939 5.3939 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.3121 ( 10119 PWs) bands (ev): -17.0576 -17.0576 -16.9899 -16.9899 -16.9844 -16.9844 -16.9002 -16.9002 -16.8727 -16.8727 -16.8703 -16.8703 -16.3480 -16.3480 -16.3443 -16.3443 -10.6455 -10.6455 -10.6259 -10.6259 -7.2889 -7.2889 -6.5988 -6.5988 -6.5722 -6.5722 -6.5298 -6.5298 -6.2637 -6.2637 -6.2369 -6.2369 -5.5655 -5.5655 -5.3628 -5.3628 -5.2254 -5.2254 -4.5694 -4.5694 -4.4866 -4.4866 -4.3698 -4.3698 -4.3331 -4.3331 -4.2886 -4.2886 -4.1566 -4.1566 -3.0756 -3.0756 -2.9560 -2.9560 -2.9208 -2.9208 -2.8680 -2.8680 -2.7876 -2.7876 -2.7166 -2.7166 -2.6714 -2.6714 -2.6268 -2.6268 -2.5901 -2.5901 -2.4024 -2.4024 -2.3120 -2.3120 -2.2865 -2.2865 -2.0324 -2.0324 -2.0141 -2.0141 -1.9827 -1.9827 -1.9523 -1.9523 -1.8302 -1.8302 -1.7962 -1.7962 -1.5063 -1.5063 -1.4180 -1.4180 4.4682 4.4682 4.5838 4.5838 4.8166 4.8166 4.9182 4.9182 5.0779 5.0779 5.2322 5.2322 5.3056 5.3056 5.3653 5.3654 5.5162 5.5168 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.6241 ( 10124 PWs) bands (ev): -17.0400 -17.0400 -16.9886 -16.9886 -16.9739 -16.9739 -16.9020 -16.9020 -16.8848 -16.8848 -16.8766 -16.8766 -16.3516 -16.3516 -16.3503 -16.3503 -10.6614 -10.6614 -10.6563 -10.6563 -7.2782 -7.2782 -6.6073 -6.6073 -6.5815 -6.5815 -6.5271 -6.5271 -6.1356 -6.1356 -6.0993 -6.0993 -5.5053 -5.5053 -5.3491 -5.3491 -5.2233 -5.2233 -4.5497 -4.5497 -4.4947 -4.4947 -4.4462 -4.4462 -4.3391 -4.3391 -4.2760 -4.2760 -4.1498 -4.1498 -3.1327 -3.1327 -3.1189 -3.1189 -3.0769 -3.0769 -3.0231 -3.0231 -2.8933 -2.8933 -2.8701 -2.8701 -2.6538 -2.6538 -2.6376 -2.6376 -2.5445 -2.5445 -2.3549 -2.3549 -2.3327 -2.3327 -2.3100 -2.3100 -1.9817 -1.9817 -1.9613 -1.9613 -1.9423 -1.9423 -1.9144 -1.9144 -1.7176 -1.7176 -1.6941 -1.6941 -1.5225 -1.5225 -1.4260 -1.4260 4.4618 4.4618 4.5356 4.5356 4.9615 4.9615 5.0077 5.0077 5.1698 5.1698 5.3310 5.3310 5.4309 5.4310 5.4936 5.4936 5.6216 5.6222 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.3121 ( 10100 PWs) bands (ev): -17.1042 -17.1042 -16.9781 -16.9781 -16.9421 -16.9421 -16.9182 -16.9182 -16.8680 -16.8680 -16.8615 -16.8615 -16.3498 -16.3498 -16.3420 -16.3420 -10.6755 -10.6755 -10.6224 -10.6224 -7.1255 -7.1255 -6.6490 -6.6490 -6.5466 -6.5466 -6.5291 -6.5291 -6.3253 -6.3253 -6.2588 -6.2588 -5.8397 -5.8397 -5.2981 -5.2981 -5.2201 -5.2201 -4.4605 -4.4605 -4.3905 -4.3905 -4.3599 -4.3599 -4.2747 -4.2747 -4.1901 -4.1901 -4.1321 -4.1321 -3.1514 -3.1514 -3.0428 -3.0428 -2.9628 -2.9628 -2.8636 -2.8636 -2.7765 -2.7765 -2.7593 -2.7593 -2.7386 -2.7386 -2.6734 -2.6734 -2.5755 -2.5755 -2.4576 -2.4576 -2.2991 -2.2991 -2.2562 -2.2562 -2.0276 -2.0276 -1.9971 -1.9971 -1.9388 -1.9388 -1.9038 -1.9038 -1.8786 -1.8786 -1.8076 -1.8076 -1.4486 -1.4486 -1.3867 -1.3867 4.4215 4.4215 4.6448 4.6448 4.6855 4.6855 4.8228 4.8228 4.9754 4.9754 5.1541 5.1541 5.2729 5.2729 5.4509 5.4509 5.5429 5.5431 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 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 0.0000 0.0000 the Fermi energy is 0.0717 ev ! total energy = -423.70326372 Ry Harris-Foulkes estimate = -423.70326373 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.84035499 Ry hartree contribution = 182.89263052 Ry xc contribution = -134.80738613 Ry ewald contribution = -188.94815313 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnB2xCNx8.save init_run : 2.77s CPU 2.95s WALL ( 1 calls) electrons : 61.60s CPU 62.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.37s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 52.69s CPU 53.40s WALL ( 11 calls) sum_band : 8.04s CPU 8.12s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 0.72s CPU 0.77s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 299 calls) cegterg : 51.76s CPU 52.34s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.49s WALL ( 143 calls) addusdens : 0.61s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 35.74s CPU 36.33s WALL ( 547 calls) s_psi : 1.98s CPU 1.99s WALL ( 547 calls) g_psi : 0.03s CPU 0.05s WALL ( 391 calls) cdiaghg : 10.94s CPU 10.96s WALL ( 534 calls) cegterg:over : 2.09s CPU 2.09s WALL ( 391 calls) cegterg:upda : 1.28s CPU 1.24s WALL ( 391 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 143 calls) cdiaghg:chol : 0.53s CPU 0.50s WALL ( 534 calls) cdiaghg:inve : 0.33s CPU 0.35s WALL ( 534 calls) cdiaghg:para : 0.66s CPU 0.71s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 30.86s CPU 31.45s WALL ( 547 calls) h_psi:vnl : 4.80s CPU 4.79s WALL ( 547 calls) add_vuspsi : 2.24s CPU 2.20s WALL ( 547 calls) General routines calbec : 3.42s CPU 3.52s WALL ( 690 calls) fft : 0.20s CPU 0.20s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 35.12s CPU 35.70s WALL ( 202032 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 20.96s CPU 21.30s WALL ( 202480 calls) PWSCF : 1m 9.00s CPU 1m18.55s WALL This run was terminated on: 4:28:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=