Program PWSCF v.5.4.0 starts on 11Apr2017 at 12:11:32 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 11 6 1 1851 720 93 Max 12 7 2 1904 775 138 Sum 859 463 139 135925 53591 8813 bravais-lattice index = 14 lattice parameter (alat) = 6.2002 a.u. unit-cell volume = 1363.3222 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 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)= 6.200191 celldm(2)= 1.000000 celldm(3)= 6.604694 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 6.604694 ) 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 0.151407 ) PseudoPot. # 1 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 PseudoPot. # 2 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. # 3 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 Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 ) ( -3.3023468 ) 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 ) ( -3.3023468 ) 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 ) ( -3.3023468 ) 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 ) ( -3.3023468 ) 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 ) ( -3.3023468 ) 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 ) ( -3.3023468 ) 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 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0504692), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0504692), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0504692), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0504692), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0504692), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0504692), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0504692), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0504692), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0504692), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0504692), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 135925 G-vectors FFT dimensions: ( 36, 36, 240) Smooth grid: 53591 G-vectors FFT dimensions: ( 27, 27, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 174, 76) NL pseudopotentials 0.60 Mb ( 87, 452) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1872) G-vector shells 0.01 Mb ( 834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 174, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 1.05 Mb ( 452, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.97710, renormalised to 64.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.7 secs total energy = -163.88581839 Ry Harris-Foulkes estimate = -167.72987463 Ry estimated scf accuracy < 5.33693991 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 4.4 total cpu time spent up to now is 35.5 secs total energy = -154.19119277 Ry Harris-Foulkes estimate = -170.87942721 Ry estimated scf accuracy < 84.34551248 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 5.2 total cpu time spent up to now is 52.4 secs total energy = -163.62080255 Ry Harris-Foulkes estimate = -168.75787851 Ry estimated scf accuracy < 31.87823792 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-03, avg # of iterations = 2.9 total cpu time spent up to now is 63.5 secs total energy = -166.28524539 Ry Harris-Foulkes estimate = -166.47550316 Ry estimated scf accuracy < 1.22009773 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 3.1 total cpu time spent up to now is 73.5 secs total energy = -166.31409909 Ry Harris-Foulkes estimate = -166.36773376 Ry estimated scf accuracy < 0.59857227 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-04, avg # of iterations = 1.4 total cpu time spent up to now is 81.0 secs total energy = -166.25822545 Ry Harris-Foulkes estimate = -166.32562498 Ry estimated scf accuracy < 0.40504463 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 5.5 total cpu time spent up to now is 93.4 secs total energy = -166.25354692 Ry Harris-Foulkes estimate = -166.27515048 Ry estimated scf accuracy < 0.14852379 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.9 total cpu time spent up to now is 105.0 secs total energy = -166.24939128 Ry Harris-Foulkes estimate = -166.25881531 Ry estimated scf accuracy < 0.06347436 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 116.3 secs total energy = -166.24606100 Ry Harris-Foulkes estimate = -166.25219679 Ry estimated scf accuracy < 0.02220322 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 4.2 total cpu time spent up to now is 129.0 secs total energy = -166.24903508 Ry Harris-Foulkes estimate = -166.24922937 Ry estimated scf accuracy < 0.00065060 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.02E-06, avg # of iterations = 5.7 total cpu time spent up to now is 143.3 secs total energy = -166.24919039 Ry Harris-Foulkes estimate = -166.24927653 Ry estimated scf accuracy < 0.00040901 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 1.1 total cpu time spent up to now is 151.3 secs total energy = -166.24922894 Ry Harris-Foulkes estimate = -166.24922966 Ry estimated scf accuracy < 0.00000536 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-09, avg # of iterations = 3.3 total cpu time spent up to now is 164.1 secs total energy = -166.24922689 Ry Harris-Foulkes estimate = -166.24923286 Ry estimated scf accuracy < 0.00001677 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 175.7 secs total energy = -166.24922717 Ry Harris-Foulkes estimate = -166.24923448 Ry estimated scf accuracy < 0.00003940 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-09, avg # of iterations = 2.3 total cpu time spent up to now is 185.6 secs total energy = -166.24923132 Ry Harris-Foulkes estimate = -166.24923165 Ry estimated scf accuracy < 0.00000287 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 193.6 secs total energy = -166.24923134 Ry Harris-Foulkes estimate = -166.24923144 Ry estimated scf accuracy < 0.00000048 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-10, avg # of iterations = 2.3 total cpu time spent up to now is 202.8 secs total energy = -166.24923141 Ry Harris-Foulkes estimate = -166.24923142 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 2.3 total cpu time spent up to now is 212.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6831 PWs) bands (ev): -7.9338 -7.9338 -7.9327 -7.9327 -5.8459 -5.8459 -5.8282 -5.8282 -4.1191 -4.1191 -4.0347 -4.0347 -2.4004 -2.4004 -2.2304 -2.2304 0.8060 0.8060 1.5546 1.5546 2.1768 2.1768 3.8645 3.8645 4.0704 4.0704 5.0987 5.0987 5.0987 5.0987 5.1125 5.1125 5.1126 5.1126 5.8415 5.8415 6.4114 6.4114 6.4118 6.4118 6.4193 6.4193 6.4198 6.4198 6.8399 6.8399 7.9091 7.9091 8.3344 8.3344 8.3374 8.3374 8.3460 8.3460 8.3489 8.3489 9.0291 9.0291 9.0323 9.0323 9.0372 9.0372 9.0404 9.0404 10.1456 10.1456 10.6811 10.6811 11.3571 11.3571 11.3964 11.3964 13.5375 13.5377 13.5655 13.5882 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 0.6234 0.6234 0.5659 0.5659 0.4775 0.4775 0.4197 0.4197 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 0.0505 ( 6794 PWs) bands (ev): -7.9336 -7.9336 -7.9330 -7.9330 -5.8416 -5.8416 -5.8327 -5.8327 -4.0989 -4.0989 -4.0567 -4.0567 -2.3583 -2.3583 -2.2735 -2.2735 0.9321 0.9321 1.2617 1.2617 2.5742 2.5742 3.2337 3.2337 4.7202 4.7202 5.0987 5.0987 5.0987 5.0987 5.1126 5.1126 5.1126 5.1126 5.4267 5.4267 6.4115 6.4115 6.4117 6.4117 6.4194 6.4194 6.4197 6.4197 7.1973 7.1973 7.6896 7.6896 8.3352 8.3352 8.3366 8.3366 8.3467 8.3467 8.3482 8.3482 9.0299 9.0299 9.0315 9.0315 9.0380 9.0380 9.0396 9.0396 10.2898 10.2898 10.5533 10.5533 11.3716 11.3716 11.3901 11.3901 13.5673 13.5713 13.5718 13.5916 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 0.6090 0.6090 0.5803 0.5803 0.4626 0.4626 0.4337 0.4337 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 0.1443-0.0000 ( 6767 PWs) bands (ev): -7.7893 -7.7890 -7.7883 -7.7880 -5.6224 -5.6222 -5.6062 -5.6061 -3.9013 -3.9012 -3.8232 -3.8231 -2.2145 -2.2143 -2.0614 -2.0614 1.0347 1.0354 1.7161 1.7171 2.3306 2.3310 3.6691 3.6704 4.0584 4.0611 4.3809 4.3823 4.7478 4.7509 4.9608 4.9609 4.9611 4.9612 5.2254 5.2257 5.3394 5.3394 5.8035 5.8039 6.1151 6.1151 6.1164 6.1164 6.8307 6.8326 7.3464 7.3465 7.7252 7.7252 7.9622 7.9639 8.0718 8.0718 8.0778 8.0778 8.2003 8.2018 8.3166 8.3173 8.9301 8.9301 8.9361 8.9361 10.6535 10.6565 10.9018 10.9052 11.8953 11.8961 11.9303 11.9307 13.0032 13.0033 13.0437 13.0441 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 0.9996 0.9996 0.9993 0.9993 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 0.1443 0.0505 ( 6772 PWs) bands (ev): -7.7890 -7.7887 -7.7886 -7.7883 -5.6184 -5.6183 -5.6103 -5.6102 -3.8825 -3.8824 -3.8435 -3.8434 -2.1764 -2.1764 -2.1000 -2.1000 1.1509 1.1516 1.4537 1.4545 2.6812 2.6813 3.2498 3.2499 4.2745 4.2748 4.3648 4.3659 4.9232 4.9250 4.9610 4.9610 4.9611 4.9613 5.1795 5.1797 5.3695 5.3696 5.5749 5.5751 6.1154 6.1154 6.1160 6.1160 7.0265 7.0277 7.2703 7.2706 7.7533 7.7536 7.8595 7.8604 8.0733 8.0733 8.0763 8.0763 8.2546 8.2555 8.3029 8.3036 8.9316 8.9317 8.9346 8.9346 10.7152 10.7183 10.8390 10.8423 11.9056 11.9063 11.9229 11.9234 13.0147 13.0148 13.0348 13.0351 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 0.9995 0.9995 0.9994 0.9994 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 ( 6733 PWs) bands (ev): -7.4063 -7.4059 -7.4058 -7.4054 -4.9748 -4.9746 -4.9632 -4.9629 -3.2769 -3.2768 -3.2196 -3.2195 -1.7135 -1.7132 -1.6156 -1.6155 1.6761 1.6771 1.9862 1.9863 2.3640 2.3658 2.6088 2.6118 2.9524 2.9525 3.2731 3.2741 3.5884 3.5903 4.0919 4.0938 4.6349 4.6350 4.6360 4.6360 4.8819 4.8841 5.2953 5.2963 5.5335 5.5337 5.5372 5.5374 5.5501 5.5515 5.9206 5.9224 6.7145 6.7145 7.1462 7.1476 7.5573 7.5573 7.5648 7.5669 7.5718 7.5718 7.6733 7.6744 8.6335 8.6335 8.6498 8.6498 10.5267 10.5278 10.6117 10.6129 11.2297 11.2339 11.4194 11.4246 12.2821 12.2834 12.5118 12.5128 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 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 0.0505 ( 6740 PWs) bands (ev): -7.4062 -7.4060 -7.4057 -7.4055 -4.9720 -4.9717 -4.9661 -4.9659 -3.2630 -3.2629 -3.2344 -3.2342 -1.6889 -1.6887 -1.6400 -1.6398 1.7387 1.7396 1.8870 1.8874 2.4377 2.4394 2.5502 2.5525 3.0250 3.0254 3.1695 3.1701 3.7366 3.7380 3.9724 3.9738 4.6352 4.6352 4.6358 4.6358 4.9749 4.9765 5.1630 5.1634 5.5347 5.5347 5.5365 5.5365 5.6738 5.6739 5.8414 5.8425 6.8232 6.8235 7.0330 7.0339 7.5609 7.5609 7.5681 7.5681 7.6057 7.6074 7.6568 7.6580 8.6376 8.6376 8.6457 8.6457 10.5495 10.5507 10.5919 10.5931 11.2726 11.2771 11.3671 11.3720 12.3364 12.3376 12.4500 12.4511 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 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 0.4330-0.0000 ( 6704 PWs) bands (ev): -6.9594 -6.9592 -6.9590 -6.9588 -4.0229 -4.0226 -4.0182 -4.0178 -2.3806 -2.3805 -2.3622 -2.3620 -1.1794 -1.1789 -1.1638 -1.1635 0.8527 0.8530 0.9399 0.9399 1.4881 1.4884 1.6135 1.6139 2.6480 2.6509 2.7535 2.7579 3.2009 3.2029 3.9823 3.9856 4.1710 4.1716 4.3036 4.3040 4.3354 4.3356 4.3375 4.3375 4.6403 4.6410 5.0778 5.0778 5.0838 5.0838 5.4159 5.4187 6.1559 6.1571 6.5688 6.5713 7.0830 7.0852 7.1449 7.1449 7.1661 7.1661 7.2294 7.2313 8.3377 8.3377 8.3631 8.3631 9.4605 9.4611 9.5844 9.5852 10.8215 10.8241 11.1363 11.1368 11.2346 11.2376 11.5569 11.5585 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 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 0.4330 0.0505 ( 6709 PWs) bands (ev): -6.9593 -6.9593 -6.9589 -6.9589 -4.0218 -4.0214 -4.0194 -4.0190 -2.3760 -2.3759 -2.3668 -2.3667 -1.1755 -1.1750 -1.1677 -1.1673 0.8728 0.8731 0.9162 0.9163 1.5194 1.5196 1.5818 1.5819 2.6670 2.6703 2.7181 2.7219 3.3373 3.3391 3.6609 3.6627 4.3193 4.3195 4.3359 4.3362 4.3369 4.3370 4.3745 4.3745 4.7794 4.7798 5.0793 5.0793 5.0823 5.0823 5.1738 5.1754 6.3242 6.3245 6.5190 6.5209 7.0992 7.1013 7.1501 7.1501 7.1607 7.1607 7.1805 7.1823 8.3441 8.3441 8.3568 8.3568 9.4927 9.4934 9.5547 9.5554 10.9174 10.9201 11.1121 11.1148 11.2309 11.2314 11.4233 11.4246 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 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 ( 6662 PWs) bands (ev): -6.7477 -6.7477 -6.7477 -6.7477 -3.3737 -3.3737 -3.3735 -3.3735 -1.7830 -1.7830 -1.7745 -1.7745 -1.1589 -1.1589 -1.1326 -1.1326 -0.0191 -0.0191 0.0373 0.0373 1.1387 1.1387 1.2010 1.2010 2.4731 2.4731 2.5422 2.5422 3.3550 3.3550 3.6002 3.6002 3.9846 3.9846 4.0019 4.0019 4.2174 4.2174 4.2200 4.2200 4.8857 4.8857 4.9138 4.9138 4.9209 4.9209 5.1611 5.1611 6.1384 6.1384 6.3407 6.3407 6.7963 6.7963 6.8982 6.8982 6.9932 6.9932 7.0168 7.0168 8.2202 8.2202 8.2489 8.2489 8.9755 8.9755 9.1953 9.1953 10.5841 10.5841 10.7328 10.7328 11.0953 11.0953 11.3139 11.3139 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 0.9884 0.9884 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 0.0505 ( 6680 PWs) bands (ev): -6.7477 -6.7477 -6.7477 -6.7477 -3.3736 -3.3736 -3.3735 -3.3735 -1.7809 -1.7809 -1.7767 -1.7767 -1.1525 -1.1525 -1.1393 -1.1393 -0.0051 -0.0051 0.0231 0.0231 1.1534 1.1534 1.1845 1.1845 2.4981 2.4981 2.5342 2.5342 3.3630 3.3630 3.4712 3.4712 4.0779 4.0779 4.0953 4.0953 4.2180 4.2180 4.2193 4.2193 4.8724 4.8724 4.9155 4.9155 4.9191 4.9191 5.0126 5.0126 6.2937 6.2937 6.4099 6.4099 6.7305 6.7305 6.8040 6.8040 6.9990 6.9990 7.0108 7.0108 8.2275 8.2275 8.2418 8.2418 9.0378 9.0378 9.1470 9.1470 10.6914 10.6914 10.7657 10.7657 11.0374 11.0374 11.1361 11.1361 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 0.4657 0.4657 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6747 PWs) bands (ev): -7.5246 -7.5242 -7.5239 -7.5235 -5.1860 -5.1857 -5.1729 -5.1726 -3.4792 -3.4791 -3.4146 -3.4145 -1.8687 -1.8685 -1.7514 -1.7514 1.4744 1.4754 1.9614 1.9621 2.4939 2.4951 3.0116 3.0133 3.6215 3.6223 3.7026 3.7027 3.8831 3.8835 4.2265 4.2278 4.5825 4.5831 4.6237 4.6240 4.9953 4.9986 5.2360 5.2365 5.3311 5.3314 5.6470 5.6479 6.1063 6.1081 6.4446 6.4456 6.8881 6.8884 7.0277 7.0280 7.6580 7.6592 7.7617 7.7630 7.8370 7.8375 7.9543 7.9547 8.4533 8.4537 8.4684 8.4688 11.0234 11.0257 11.1130 11.1152 12.1702 12.1714 12.1795 12.1811 12.8339 12.8357 12.8481 12.8488 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 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 = 0.1250 0.2165 0.0505 ( 6754 PWs) bands (ev): -7.5244 -7.5242 -7.5239 -7.5236 -5.1827 -5.1825 -5.1762 -5.1759 -3.4636 -3.4635 -3.4313 -3.4312 -1.8394 -1.8392 -1.7808 -1.7807 1.5628 1.5638 1.7867 1.7876 2.6782 2.6794 2.9178 2.9193 3.6370 3.6376 3.6748 3.6750 3.9523 3.9525 4.1106 4.1110 4.6079 4.6081 4.6219 4.6221 5.0983 5.1000 5.2115 5.2118 5.3669 5.3669 5.5184 5.5185 6.2162 6.2168 6.3738 6.3742 6.9298 6.9299 6.9983 6.9984 7.6693 7.6704 7.7127 7.7136 7.8892 7.8892 7.9390 7.9392 8.4570 8.4574 8.4646 8.4650 11.0457 11.0480 11.0906 11.0928 12.1726 12.1738 12.1773 12.1788 12.8367 12.8382 12.8439 12.8448 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 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 = 0.1250 0.3608-0.0000 ( 6738 PWs) bands (ev): -7.1025 -7.1024 -7.1016 -7.1015 -4.3727 -4.3723 -4.3653 -4.3649 -2.7054 -2.7053 -2.6708 -2.6706 -1.3207 -1.3202 -1.2785 -1.2782 1.7221 1.7228 1.7978 1.7983 1.9230 1.9238 2.0316 2.0320 2.4486 2.4519 2.8298 2.8343 3.6147 3.6170 3.8931 3.8963 3.9219 3.9221 4.1236 4.1242 4.2905 4.2908 4.4333 4.4339 4.7471 4.7486 4.9149 4.9164 5.0354 5.0372 5.6409 5.6430 6.1172 6.1180 6.3316 6.3323 6.9034 6.9037 7.2087 7.2096 7.4035 7.4049 7.5405 7.5426 7.9248 7.9257 7.9396 7.9402 10.6126 10.6134 10.6728 10.6734 11.4959 11.4992 11.7860 11.7899 12.1802 12.1818 12.2722 12.2738 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 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 = 0.1250 0.3608 0.0505 ( 6717 PWs) bands (ev): -7.1025 -7.1024 -7.1016 -7.1015 -4.3708 -4.3705 -4.3671 -4.3668 -2.6969 -2.6968 -2.6796 -2.6794 -1.3100 -1.3096 -1.2889 -1.2886 1.7441 1.7447 1.7835 1.7837 1.9332 1.9339 1.9803 1.9807 2.5600 2.5635 2.7441 2.7482 3.6604 3.6628 3.7754 3.7780 4.0002 4.0011 4.0798 4.0804 4.3404 4.3410 4.4104 4.4110 4.8022 4.8035 4.8784 4.8799 5.1546 5.1553 5.4423 5.4435 6.2129 6.2134 6.3030 6.3036 6.9876 6.9879 7.1398 7.1405 7.4361 7.4376 7.5049 7.5068 7.9277 7.9286 7.9364 7.9371 10.6264 10.6271 10.6568 10.6575 11.5648 11.5681 11.7088 11.7125 12.1992 12.2007 12.2459 12.2474 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 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 = 0.1250 0.5052-0.0000 ( 6674 PWs) bands (ev): -6.7579 -6.7578 -6.7566 -6.7566 -3.4566 -3.4563 -3.4555 -3.4553 -1.8537 -1.8536 -1.8455 -1.8454 -1.0623 -1.0618 -1.0368 -1.0364 0.3789 0.3789 0.4342 0.4344 1.3552 1.3558 1.4228 1.4233 2.6328 2.6343 2.7713 2.7716 3.3520 3.3535 3.5301 3.5311 3.5930 3.5935 3.7363 3.7384 3.9213 3.9231 4.0506 4.0510 4.2139 4.2146 4.3565 4.3582 4.9161 4.9171 5.2256 5.2275 5.9995 6.0003 6.1261 6.1265 6.4363 6.4383 6.5949 6.5964 7.0355 7.0368 7.1569 7.1585 7.6145 7.6163 7.6826 7.6830 9.8007 9.8009 9.9292 9.9296 11.2507 11.2514 11.6412 11.6424 11.7250 11.7271 11.7593 11.7620 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 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 = 0.1250 0.5052 0.0505 ( 6689 PWs) bands (ev): -6.7578 -6.7578 -6.7566 -6.7566 -3.4563 -3.4561 -3.4558 -3.4555 -1.8517 -1.8516 -1.8476 -1.8475 -1.0560 -1.0555 -1.0432 -1.0428 0.3923 0.3923 0.4199 0.4201 1.3724 1.3729 1.4062 1.4066 2.6642 2.6655 2.7337 2.7345 3.3820 3.3834 3.4635 3.4648 3.6293 3.6298 3.7327 3.7332 3.9561 3.9569 4.0593 4.0597 4.2248 4.2260 4.2976 4.2992 4.9887 4.9901 5.1459 5.1477 6.0482 6.0486 6.1070 6.1073 6.4694 6.4709 6.5539 6.5551 7.0690 7.0703 7.1289 7.1302 7.6260 7.6273 7.6628 7.6634 9.8351 9.8352 9.9000 9.9003 11.3416 11.3424 11.5600 11.5616 11.6789 11.6800 11.7174 11.7185 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 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 ( 6713 PWs) bands (ev): -6.7675 -6.7675 -6.7657 -6.7657 -3.5305 -3.5302 -3.5287 -3.5283 -1.9115 -1.9114 -1.9107 -1.9107 -0.9868 -0.9863 -0.9708 -0.9702 1.0874 1.0874 1.0976 1.0980 1.6531 1.6536 1.6731 1.6738 2.4717 2.4717 2.5702 2.5710 2.9804 2.9839 3.0956 3.0978 3.2504 3.2518 3.2847 3.2852 3.6462 3.6479 4.1170 4.1177 4.3442 4.3456 4.4315 4.4335 5.0924 5.0938 5.1887 5.1896 5.2398 5.2402 5.5646 5.5666 6.6061 6.6066 6.6293 6.6307 6.8711 6.8738 7.0139 7.0179 7.2678 7.2707 7.3119 7.3124 10.4239 10.4240 10.6224 10.6224 11.3443 11.3447 11.4790 11.4792 12.2992 12.3019 12.5589 12.5602 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 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 0.0505 ( 6711 PWs) bands (ev): -6.7675 -6.7675 -6.7657 -6.7657 -3.5301 -3.5297 -3.5291 -3.5288 -1.9114 -1.9114 -1.9108 -1.9107 -0.9828 -0.9823 -0.9748 -0.9743 1.0899 1.0900 1.0950 1.0953 1.6593 1.6595 1.6694 1.6698 2.4901 2.4903 2.5384 2.5390 3.0143 3.0177 3.0854 3.0887 3.2187 3.2188 3.2578 3.2583 3.7972 3.7986 4.0358 4.0365 4.3341 4.3355 4.3555 4.3558 5.1455 5.1461 5.2132 5.2139 5.3081 5.3083 5.4906 5.4920 6.6285 6.6297 6.6307 6.6309 6.8548 6.8553 6.9354 6.9378 7.3149 7.3164 7.3346 7.3348 10.4620 10.4621 10.5602 10.5602 11.3901 11.3904 11.4579 11.4579 12.3422 12.3448 12.4551 12.4572 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 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 0.5774-0.0000 ( 6692 PWs) bands (ev): -6.6176 -6.6176 -6.6153 -6.6153 -3.0167 -3.0166 -3.0161 -3.0160 -1.3734 -1.3732 -1.3691 -1.3690 -1.0147 -1.0146 -1.0130 -1.0129 0.6662 0.6664 0.6690 0.6691 1.6272 1.6279 1.6540 1.6552 1.9439 1.9443 1.9710 1.9716 2.7465 2.7480 2.7672 2.7677 3.0883 3.0892 3.1504 3.1505 3.7889 3.7890 3.8718 3.8753 4.4589 4.4621 4.4699 4.4703 4.6336 4.6357 4.6727 4.6755 5.2917 5.2932 5.6022 5.6026 6.0661 6.0664 6.1959 6.1968 6.8088 6.8105 6.8435 6.8457 7.0872 7.0889 7.2626 7.2641 10.1442 10.1446 10.3584 10.3589 10.9034 10.9039 11.3801 11.3805 12.2005 12.2007 12.2228 12.2241 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 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 0.5774 0.0505 ( 6708 PWs) bands (ev): -6.6176 -6.6176 -6.6153 -6.6153 -3.0165 -3.0165 -3.0162 -3.0161 -1.3725 -1.3724 -1.3699 -1.3698 -1.0145 -1.0144 -1.0132 -1.0131 0.6671 0.6672 0.6685 0.6686 1.6327 1.6336 1.6462 1.6473 1.9511 1.9516 1.9647 1.9653 2.7537 2.7547 2.7646 2.7646 3.1037 3.1044 3.1341 3.1345 3.8037 3.8045 3.8479 3.8503 4.4160 4.4173 4.4323 4.4350 4.7158 4.7186 4.7272 4.7298 5.3146 5.3151 5.4774 5.4777 6.1090 6.1092 6.1750 6.1755 6.8687 6.8703 6.9393 6.9406 7.0417 7.0428 7.1774 7.1788 10.2018 10.2021 10.3089 10.3093 10.9988 10.9993 11.2274 11.2278 12.2465 12.2474 12.2547 12.2550 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 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 9.0359 ev ! total energy = -166.24923141 Ry Harris-Foulkes estimate = -166.24923142 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.08079443 Ry hartree contribution = 30.16702813 Ry xc contribution = -66.42758578 Ry ewald contribution = -147.06933610 Ry smearing contrib. (-TS) = -0.00013208 Ry convergence has been achieved in 18 iterations Writing output data file Al5C3N.save init_run : 12.10s CPU 6.58s WALL ( 1 calls) electrons : 327.69s CPU 203.99s WALL ( 1 calls) Called by init_run: wfcinit : 10.71s CPU 5.77s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 265.27s CPU 170.94s WALL ( 18 calls) sum_band : 52.14s CPU 27.60s WALL ( 18 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 19 calls) v_h : 0.04s CPU 0.01s WALL ( 19 calls) v_xc : 0.28s CPU 0.14s WALL ( 19 calls) newd : 9.60s CPU 5.08s WALL ( 19 calls) mix_rho : 0.40s CPU 0.22s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.31s WALL ( 740 calls) cegterg : 257.53s CPU 166.97s WALL ( 360 calls) Called by sum_band: sum_band:bec : 14.38s CPU 7.30s WALL ( 360 calls) addusdens : 1.33s CPU 0.87s WALL ( 18 calls) Called by *egterg: h_psi : 166.36s CPU 97.88s WALL ( 1591 calls) s_psi : 12.66s CPU 7.27s WALL ( 1591 calls) g_psi : 0.10s CPU 0.05s WALL ( 1211 calls) cdiaghg : 68.44s CPU 54.05s WALL ( 1571 calls) cegterg:over : 6.47s CPU 4.70s WALL ( 1211 calls) cegterg:upda : 4.27s CPU 2.65s WALL ( 1211 calls) cegterg:last : 1.11s CPU 1.06s WALL ( 375 calls) cdiaghg:chol : 2.48s CPU 1.76s WALL ( 1571 calls) cdiaghg:inve : 1.44s CPU 1.24s WALL ( 1571 calls) cdiaghg:para : 5.08s CPU 4.01s WALL ( 3142 calls) Called by h_psi: h_psi:vloc : 134.39s CPU 79.32s WALL ( 1591 calls) h_psi:vnl : 31.88s CPU 18.50s WALL ( 1591 calls) add_vuspsi : 17.42s CPU 9.94s WALL ( 1591 calls) General routines calbec : 21.07s CPU 11.91s WALL ( 1951 calls) fft : 1.25s CPU 0.68s WALL ( 573 calls) ffts : 0.21s CPU 0.09s WALL ( 148 calls) fftw : 158.94s CPU 92.46s WALL ( 343824 calls) interpolate : 0.41s CPU 0.20s WALL ( 148 calls) Parallel routines fft_scatter : 128.98s CPU 73.96s WALL ( 344545 calls) PWSCF : 5m47.26s CPU 3m38.96s WALL This run was terminated on: 12:15:10 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=