Program PWSCF v.5.4.0 starts on 24Apr2017 at 23:18:33 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 1839 724 93 Max 12 7 2 1896 773 136 Sum 859 463 139 135205 53325 8741 bravais-lattice index = 14 lattice parameter (alat) = 6.1983 a.u. unit-cell volume = 1354.9464 (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)= 6.198301 celldm(2)= 1.000000 celldm(3)= 6.570122 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 6.570122 ) 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 0.152204 ) 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 ) ( -3.2850610 ) 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 ) ( -3.2850610 ) 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 ) ( -3.2850610 ) 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 ) ( -3.2850610 ) 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 ) ( -3.2850610 ) 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 ) ( -3.2850610 ) 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 0.0507347), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0507347), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0507347), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0507347), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0507347), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0507347), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0507347), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0507347), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0507347), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0507347), 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: 135205 G-vectors FFT dimensions: ( 36, 36, 240) Smooth grid: 53325 G-vectors FFT dimensions: ( 27, 27, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 172, 76) NL pseudopotentials 0.59 Mb ( 86, 452) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1878) G-vector shells 0.01 Mb ( 945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 172, 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 7.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 16.2 secs total energy = -164.19377894 Ry Harris-Foulkes estimate = -167.68920865 Ry estimated scf accuracy < 4.96945695 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.6 secs total energy = -163.68265512 Ry Harris-Foulkes estimate = -167.66384358 Ry estimated scf accuracy < 8.94023005 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.3 secs total energy = -163.31467461 Ry Harris-Foulkes estimate = -168.02643607 Ry estimated scf accuracy < 29.16146960 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 43.7 secs total energy = -166.22323519 Ry Harris-Foulkes estimate = -166.34887064 Ry estimated scf accuracy < 0.40786227 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 4.2 total cpu time spent up to now is 52.5 secs total energy = -166.24581008 Ry Harris-Foulkes estimate = -166.27429962 Ry estimated scf accuracy < 0.09245971 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.5 total cpu time spent up to now is 60.9 secs total energy = -166.24992303 Ry Harris-Foulkes estimate = -166.25596833 Ry estimated scf accuracy < 0.01892991 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 4.4 total cpu time spent up to now is 70.1 secs total energy = -166.25207279 Ry Harris-Foulkes estimate = -166.25453806 Ry estimated scf accuracy < 0.00746501 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 5.2 total cpu time spent up to now is 79.7 secs total energy = -166.25267919 Ry Harris-Foulkes estimate = -166.25410936 Ry estimated scf accuracy < 0.00543201 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 3.5 total cpu time spent up to now is 87.6 secs total energy = -166.25304649 Ry Harris-Foulkes estimate = -166.25322376 Ry estimated scf accuracy < 0.00085005 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.0 total cpu time spent up to now is 95.8 secs total energy = -166.25304050 Ry Harris-Foulkes estimate = -166.25309821 Ry estimated scf accuracy < 0.00032496 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 102.8 secs total energy = -166.25303524 Ry Harris-Foulkes estimate = -166.25305920 Ry estimated scf accuracy < 0.00011521 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.9 total cpu time spent up to now is 110.4 secs total energy = -166.25303424 Ry Harris-Foulkes estimate = -166.25304398 Ry estimated scf accuracy < 0.00002529 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.1 total cpu time spent up to now is 118.8 secs total energy = -166.25304037 Ry Harris-Foulkes estimate = -166.25304078 Ry estimated scf accuracy < 0.00000111 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.5 total cpu time spent up to now is 126.8 secs total energy = -166.25304061 Ry Harris-Foulkes estimate = -166.25304068 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.9 total cpu time spent up to now is 135.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6817 PWs) bands (ev): -8.5027 -8.5027 -8.5023 -8.5023 -5.3890 -5.3890 -5.3626 -5.3626 -4.0326 -4.0326 -3.9188 -3.9188 -2.4997 -2.4997 -2.3098 -2.3098 0.7774 0.7774 1.3949 1.3949 2.4103 2.4103 3.8443 3.8443 4.3061 4.3061 4.4993 4.4993 4.4993 4.4993 4.5135 4.5135 4.5135 4.5135 6.0538 6.0538 6.7023 6.7023 7.1064 7.1064 7.1076 7.1076 7.1149 7.1149 7.1161 7.1161 7.7277 7.7277 7.7297 7.7297 7.7371 7.7371 7.7390 7.7390 7.8055 7.8055 9.4761 9.4761 9.4769 9.4769 9.4855 9.4855 9.4863 9.4863 10.6504 10.6504 11.1893 11.1893 12.1297 12.1297 12.2982 12.2982 13.3316 13.3316 13.3426 13.3426 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 0.9996 0.9996 0.9995 0.9995 0.9991 0.9991 0.9991 0.9991 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 0.0507 ( 6746 PWs) bands (ev): -8.5026 -8.5026 -8.5024 -8.5024 -5.3826 -5.3826 -5.3694 -5.3694 -4.0055 -4.0055 -3.9488 -3.9488 -2.4518 -2.4518 -2.3571 -2.3571 0.8942 0.8942 1.1836 1.1836 2.7229 2.7229 3.3270 3.3270 4.4993 4.4993 4.4994 4.4994 4.5135 4.5135 4.5136 4.5136 4.8560 4.8560 5.5705 5.5705 7.1062 7.1062 7.1073 7.1073 7.1152 7.1152 7.1158 7.1158 7.1210 7.1210 7.6051 7.6051 7.7283 7.7283 7.7293 7.7293 7.7376 7.7376 7.7385 7.7385 9.4763 9.4763 9.4767 9.4767 9.4857 9.4857 9.4861 9.4861 10.7828 10.7828 11.0477 11.0477 12.1871 12.1871 12.2680 12.2680 13.3320 13.3320 13.3376 13.3376 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 0.9996 0.9996 0.9996 0.9996 0.9991 0.9991 0.9991 0.9991 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 ( 6723 PWs) bands (ev): -8.3590 -8.3589 -8.3586 -8.3585 -5.1575 -5.1575 -5.1325 -5.1325 -3.8339 -3.8336 -3.7297 -3.7294 -2.2994 -2.2991 -2.1291 -2.1288 0.9861 0.9861 1.5434 1.5438 2.4931 2.4932 3.4479 3.4498 3.8931 3.8943 3.9419 3.9427 4.3688 4.3688 4.3689 4.3689 4.8294 4.8320 5.8109 5.8129 5.9724 5.9734 6.2012 6.2018 6.5075 6.5078 6.7771 6.7771 6.7798 6.7798 6.9072 6.9085 7.2928 7.2948 7.5695 7.5695 7.5745 7.5745 7.7123 7.7128 8.5675 8.5690 8.6223 8.6242 9.2882 9.2882 9.2913 9.2914 11.2796 11.2798 11.6089 11.6095 12.5334 12.5338 12.7076 12.7077 13.3607 13.3610 13.5791 13.5811 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 0.1443 0.0507 ( 6733 PWs) bands (ev): -8.3589 -8.3588 -8.3587 -8.3586 -5.1514 -5.1514 -5.1390 -5.1389 -3.8090 -3.8087 -3.7570 -3.7567 -2.2565 -2.2562 -2.1715 -2.1712 1.0926 1.0927 1.3551 1.3553 2.7523 2.7528 3.2043 3.2055 3.8976 3.8987 3.9147 3.9156 4.3688 4.3688 4.3688 4.3689 5.1087 5.1109 5.5913 5.5934 5.9844 5.9854 6.0368 6.0377 6.7371 6.7376 6.7778 6.7778 6.7791 6.7791 6.8780 6.8791 7.3809 7.3825 7.5707 7.5707 7.5732 7.5733 7.5962 7.5971 8.5862 8.5878 8.6127 8.6145 9.2890 9.2890 9.2906 9.2906 11.3539 11.3543 11.5163 11.5168 12.5907 12.5911 12.6754 12.6756 13.4045 13.4051 13.5118 13.5133 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 0.2887-0.0000 ( 6699 PWs) bands (ev): -7.9777 -7.9775 -7.9775 -7.9773 -4.4855 -4.4855 -4.4654 -4.4653 -3.2810 -3.2804 -3.2079 -3.2073 -1.7416 -1.7410 -1.6364 -1.6357 1.5335 1.5342 1.7515 1.7518 2.1453 2.1455 2.2045 2.2063 3.5444 3.5448 3.6634 3.6634 3.6951 3.6953 3.9429 3.9438 4.0640 4.0640 4.0643 4.0643 5.0790 5.0797 5.3764 5.3771 5.6121 5.6125 5.8485 5.8491 6.1490 6.1490 6.1544 6.1544 6.8668 6.8687 7.0642 7.0654 7.1898 7.1899 7.2025 7.2025 7.4182 7.4196 7.4926 7.4928 8.8688 8.8688 8.8805 8.8805 11.4164 11.4168 11.4369 11.4376 11.6283 11.6289 11.8950 11.8963 12.6929 12.6935 13.0118 13.0133 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 0.0507 ( 6703 PWs) bands (ev): -7.9777 -7.9776 -7.9774 -7.9773 -4.4806 -4.4805 -4.4706 -4.4704 -3.2632 -3.2626 -3.2267 -3.2261 -1.7150 -1.7144 -1.6625 -1.6618 1.5826 1.5832 1.6901 1.6905 2.1656 2.1662 2.1939 2.1952 3.5568 3.5569 3.5988 3.5991 3.7964 3.7969 3.9028 3.9036 4.0641 4.0641 4.0642 4.0642 5.1192 5.1197 5.2489 5.2489 5.7253 5.7254 5.8251 5.8256 6.1503 6.1504 6.1531 6.1531 6.9045 6.9061 7.0042 7.0054 7.1930 7.1930 7.1993 7.1993 7.4435 7.4445 7.4814 7.4818 8.8718 8.8718 8.8776 8.8776 11.4251 11.4256 11.4356 11.4362 11.6811 11.6818 11.8136 11.8146 12.7633 12.7636 12.9247 12.9251 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 ( 6654 PWs) bands (ev): -7.5311 -7.5310 -7.5309 -7.5308 -3.4840 -3.4838 -3.4740 -3.4737 -2.5809 -2.5799 -2.5609 -2.5599 -1.0440 -1.0431 -1.0391 -1.0383 0.9878 0.9882 1.0899 1.0905 1.4848 1.4849 1.7057 1.7059 2.1566 2.1573 2.4334 2.4336 3.2103 3.2114 3.5347 3.5374 3.7907 3.7908 3.7912 3.7912 4.3667 4.3679 4.7311 4.7340 4.8691 4.8701 5.6567 5.6568 5.6642 5.6642 5.7046 5.7073 6.0510 6.0533 6.3914 6.3932 6.8497 6.8497 6.8690 6.8690 6.9133 6.9153 7.3729 7.3747 8.5041 8.5041 8.5243 8.5243 10.1774 10.1774 10.3581 10.3584 10.9078 10.9082 11.2195 11.2196 11.9313 11.9322 12.3188 12.3191 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 0.0507 ( 6670 PWs) bands (ev): -7.5310 -7.5310 -7.5308 -7.5308 -3.4815 -3.4813 -3.4765 -3.4762 -2.5759 -2.5749 -2.5659 -2.5649 -1.0428 -1.0419 -1.0404 -1.0395 1.0110 1.0114 1.0615 1.0620 1.5309 1.5310 1.6362 1.6363 2.2393 2.2398 2.3725 2.3728 3.2858 3.2872 3.4462 3.4485 3.7908 3.7908 3.7911 3.7911 4.4224 4.4233 4.5712 4.5714 5.1255 5.1270 5.4892 5.4915 5.6586 5.6587 5.6623 5.6623 6.1639 6.1662 6.3198 6.3219 6.8545 6.8545 6.8642 6.8642 7.0499 7.0517 7.2741 7.2759 8.5092 8.5092 8.5193 8.5193 10.2287 10.2288 10.3195 10.3198 10.9644 10.9647 11.1154 11.1156 12.0261 12.0264 12.2760 12.2761 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 ( 6630 PWs) bands (ev): -7.3188 -7.3188 -7.3188 -7.3188 -2.7381 -2.7381 -2.7366 -2.7366 -2.3096 -2.3096 -2.3039 -2.3039 -0.8068 -0.8068 -0.7448 -0.7448 0.4215 0.4215 0.7175 0.7175 0.8209 0.8209 1.0858 1.0858 1.8481 1.8481 1.8935 1.8935 3.2633 3.2633 3.3911 3.3911 3.6851 3.6851 3.6857 3.6857 3.9261 3.9261 4.5083 4.5083 5.0572 5.0572 5.4779 5.4779 5.4834 5.4834 5.4874 5.4874 5.8262 5.8262 6.3755 6.3755 6.6778 6.6778 6.7196 6.7196 6.7412 6.7412 7.2175 7.2175 8.3659 8.3659 8.3892 8.3892 9.6625 9.6625 9.9492 9.9492 10.6656 10.6656 10.8253 10.8253 11.8057 11.8057 11.9876 11.9876 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 0.0026 0.0026 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 0.0507 ( 6636 PWs) bands (ev): -7.3188 -7.3188 -7.3188 -7.3188 -2.7378 -2.7378 -2.7370 -2.7370 -2.3082 -2.3082 -2.3053 -2.3053 -0.7922 -0.7922 -0.7613 -0.7613 0.4728 0.4728 0.6002 0.6002 0.9284 0.9284 1.0400 1.0400 1.8661 1.8661 1.8887 1.8887 3.2694 3.2694 3.3248 3.3248 3.6852 3.6852 3.6855 3.6855 4.0863 4.0863 4.3659 4.3659 5.1489 5.1489 5.3603 5.3603 5.4802 5.4802 5.4842 5.4842 5.9664 5.9664 6.2221 6.2221 6.7250 6.7250 6.7358 6.7358 6.8572 6.8572 7.1092 7.1092 8.3718 8.3718 8.3834 8.3834 9.7399 9.7399 9.8838 9.8838 10.7001 10.7001 10.7830 10.7830 11.7676 11.7676 11.9833 11.9833 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 0.2165-0.0000 ( 6725 PWs) bands (ev): -8.0956 -8.0955 -8.0951 -8.0950 -4.7050 -4.7050 -4.6832 -4.6831 -3.4565 -3.4559 -3.3725 -3.3720 -1.9186 -1.9181 -1.7903 -1.7898 1.3738 1.3741 1.7654 1.7655 2.3442 2.3451 2.6011 2.6022 3.5520 3.5531 3.8760 3.8767 4.0199 4.0200 4.0449 4.0456 4.3875 4.3880 4.5306 4.5307 5.4294 5.4324 5.4912 5.4925 5.7944 5.7960 5.8656 5.8690 6.1348 6.1359 6.2857 6.2880 6.8976 6.8978 7.0765 7.0771 7.3917 7.3934 7.4463 7.4475 7.6046 7.6054 7.7147 7.7158 8.7592 8.7600 8.7819 8.7829 12.0454 12.0455 12.0786 12.0790 12.7255 12.7290 12.7544 12.7567 12.9745 12.9772 13.0093 13.0110 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 0.0507 ( 6709 PWs) bands (ev): -8.0955 -8.0955 -8.0951 -8.0951 -4.6997 -4.6996 -4.6888 -4.6887 -3.4362 -3.4356 -3.3942 -3.3937 -1.8862 -1.8857 -1.8222 -1.8216 1.4516 1.4518 1.6385 1.6386 2.4407 2.4416 2.5599 2.5610 3.6188 3.6198 3.7791 3.7799 4.0205 4.0206 4.0301 4.0304 4.4470 4.4472 4.5115 4.5116 5.4353 5.4370 5.4672 5.4675 5.8391 5.8393 5.8725 5.8751 6.1469 6.1486 6.2206 6.2230 6.9617 6.9618 7.0504 7.0507 7.3855 7.3867 7.4054 7.4055 7.6502 7.6503 7.6991 7.6999 8.7650 8.7658 8.7774 8.7783 12.0523 12.0525 12.0692 12.0695 12.7339 12.7371 12.7483 12.7508 12.9827 12.9852 13.0001 13.0020 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 ( 6686 PWs) bands (ev): -7.6744 -7.6744 -7.6734 -7.6734 -3.8569 -3.8567 -3.8424 -3.8422 -2.8090 -2.8081 -2.7681 -2.7672 -1.2647 -1.2640 -1.2262 -1.2254 1.4301 1.4305 1.5255 1.5266 2.0463 2.0473 2.1155 2.1157 2.6635 2.6639 2.8846 2.8851 3.2653 3.2661 3.3254 3.3275 3.6714 3.6720 3.9212 3.9217 4.6171 4.6178 4.8529 4.8550 5.0288 5.0294 5.0492 5.0508 5.5332 5.5349 5.9050 5.9079 6.1206 6.1215 6.3294 6.3301 6.5834 6.5869 6.6924 6.6946 7.1798 7.1812 7.5417 7.5440 8.0701 8.0721 8.1150 8.1174 11.3637 11.3641 11.6486 11.6495 11.9520 11.9525 12.0807 12.0820 12.6697 12.6709 12.9932 12.9947 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 0.0507 ( 6677 PWs) bands (ev): -7.6744 -7.6744 -7.6734 -7.6734 -3.8534 -3.8532 -3.8461 -3.8459 -2.7989 -2.7980 -2.7784 -2.7775 -1.2549 -1.2542 -1.2357 -1.2349 1.4510 1.4516 1.4983 1.4992 2.0650 2.0656 2.0990 2.0993 2.7181 2.7186 2.8277 2.8283 3.2837 3.2849 3.3129 3.3146 3.7183 3.7189 3.8385 3.8389 4.6974 4.6981 4.8124 4.8139 5.0343 5.0357 5.0751 5.0764 5.5749 5.5762 5.7493 5.7513 6.2057 6.2066 6.3002 6.3010 6.6084 6.6112 6.6642 6.6666 7.2857 7.2875 7.4639 7.4660 8.0802 8.0822 8.1028 8.1050 11.4220 11.4225 11.5596 11.5603 11.9929 11.9935 12.0519 12.0528 12.7388 12.7399 12.8908 12.8920 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 ( 6646 PWs) bands (ev): -7.3290 -7.3290 -7.3274 -7.3274 -2.8598 -2.8593 -2.8575 -2.8571 -2.2749 -2.2742 -2.2722 -2.2714 -0.7583 -0.7576 -0.7251 -0.7244 0.7620 0.7623 0.9763 0.9764 1.0945 1.0948 1.3523 1.3527 2.0297 2.0307 2.1583 2.1587 3.0486 3.0501 3.1083 3.1098 3.4814 3.4828 3.5007 3.5017 4.2364 4.2374 4.3099 4.3113 4.4733 4.4741 4.8922 4.8937 5.1074 5.1090 5.5561 5.5571 5.8620 5.8649 6.0067 6.0086 6.1125 6.1170 6.5708 6.5738 6.9033 6.9051 7.2648 7.2666 7.7267 7.7289 7.7513 7.7537 10.4085 10.4088 10.7840 10.7843 11.4705 11.4718 11.6284 11.6305 12.2791 12.2798 12.3948 12.3955 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 0.0507 ( 6657 PWs) bands (ev): -7.3290 -7.3290 -7.3274 -7.3274 -2.8592 -2.8588 -2.8581 -2.8576 -2.2745 -2.2739 -2.2724 -2.2719 -0.7502 -0.7495 -0.7336 -0.7329 0.7974 0.7977 0.8900 0.8902 1.1891 1.1892 1.3029 1.3032 2.0653 2.0661 2.1293 2.1299 3.0600 3.0616 3.0894 3.0909 3.4820 3.4833 3.5019 3.5031 4.2733 4.2753 4.3141 4.3162 4.5147 4.5151 4.6997 4.7003 5.2799 5.2806 5.4762 5.4770 5.9130 5.9151 5.9799 5.9815 6.1948 6.1983 6.4117 6.4143 7.0423 7.0440 7.2058 7.2075 7.7292 7.7320 7.7421 7.7451 10.4912 10.4915 10.6756 10.6759 11.5230 11.5245 11.5984 11.6002 12.3019 12.3025 12.3639 12.3646 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 ( 6675 PWs) bands (ev): -7.3385 -7.3385 -7.3364 -7.3364 -2.9565 -2.9561 -2.9527 -2.9523 -2.2618 -2.2611 -2.2589 -2.2582 -0.7284 -0.7276 -0.7083 -0.7075 1.2334 1.2338 1.2578 1.2581 1.7551 1.7555 1.9520 1.9522 2.1664 2.1671 2.2328 2.2339 2.5377 2.5379 2.5533 2.5544 3.2821 3.2823 3.3808 3.3810 3.6527 3.6532 3.9276 3.9283 4.6061 4.6069 4.8441 4.8453 5.1947 5.1955 5.2002 5.2012 5.4627 5.4628 5.8096 5.8113 6.1394 6.1400 6.4143 6.4147 6.9625 6.9639 6.9701 6.9702 7.1940 7.1955 7.4853 7.4859 11.2785 11.2795 11.3255 11.3259 11.8123 11.8145 11.8967 11.8970 12.8186 12.8187 12.8448 12.8457 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 0.0507 ( 6662 PWs) bands (ev): -7.3385 -7.3385 -7.3364 -7.3364 -2.9556 -2.9552 -2.9537 -2.9533 -2.2615 -2.2611 -2.2589 -2.2585 -0.7235 -0.7227 -0.7133 -0.7125 1.2382 1.2386 1.2502 1.2506 1.7989 1.7992 1.8941 1.8943 2.1964 2.1964 2.2260 2.2268 2.5329 2.5334 2.5415 2.5424 3.3077 3.3078 3.3561 3.3562 3.7284 3.7287 3.8649 3.8652 4.6448 4.6452 4.7608 4.7614 5.1604 5.1619 5.1849 5.1863 5.6371 5.6380 5.7811 5.7828 6.1668 6.1670 6.3104 6.3110 6.9334 6.9342 6.9485 6.9497 7.3128 7.3132 7.4409 7.4412 11.2824 11.2831 11.3084 11.3084 11.8575 11.8594 11.8971 11.8981 12.7247 12.7252 12.7329 12.7329 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 ( 6668 PWs) bands (ev): -7.1877 -7.1877 -7.1849 -7.1849 -2.3246 -2.3243 -2.3232 -2.3230 -2.0968 -2.0963 -2.0910 -2.0905 -0.4931 -0.4930 -0.4662 -0.4661 1.0535 1.0537 1.2338 1.2341 1.4246 1.4248 1.5415 1.5416 2.0328 2.0357 2.1572 2.1597 2.1824 2.1852 2.2221 2.2245 2.7076 2.7077 2.8040 2.8041 3.6713 3.6720 3.8849 3.8877 4.5140 4.5146 4.6293 4.6304 4.6577 4.6605 5.1721 5.1722 5.4616 5.4631 5.4817 5.4864 6.1047 6.1068 6.1388 6.1400 6.5929 6.5951 6.9487 6.9493 7.1645 7.1654 7.2320 7.2324 10.8590 10.8598 10.8770 10.8774 11.5078 11.5092 12.0595 12.0607 12.7095 12.7097 12.7244 12.7254 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 0.0507 ( 6666 PWs) bands (ev): -7.1877 -7.1877 -7.1849 -7.1849 -2.3244 -2.3242 -2.3234 -2.3232 -2.0957 -2.0953 -2.0919 -2.0916 -0.4866 -0.4865 -0.4729 -0.4728 1.0882 1.0884 1.1731 1.1733 1.4693 1.4695 1.5224 1.5225 2.0569 2.0596 2.1154 2.1177 2.1988 2.2014 2.2227 2.2249 2.7325 2.7325 2.7807 2.7807 3.7145 3.7156 3.8196 3.8217 4.5197 4.5199 4.5401 4.5409 4.8748 4.8771 5.1014 5.1026 5.4279 5.4285 5.4287 5.4305 6.1196 6.1203 6.1417 6.1424 6.7126 6.7147 6.8889 6.8903 7.1626 7.1628 7.2012 7.2016 10.8719 10.8725 10.8804 10.8808 11.6113 11.6124 11.8654 11.8663 12.7301 12.7316 12.7671 12.7686 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 9.5817 ev ! total energy = -166.25304064 Ry Harris-Foulkes estimate = -166.25304064 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 15.97417800 Ry hartree contribution = 30.75349185 Ry xc contribution = -66.52564873 Ry ewald contribution = -146.45506050 Ry smearing contrib. (-TS) = -0.00000125 Ry convergence has been achieved in 15 iterations Writing output data file Al5C3N.save init_run : 10.66s CPU 5.79s WALL ( 1 calls) electrons : 226.02s CPU 127.60s WALL ( 1 calls) Called by init_run: wfcinit : 9.12s CPU 4.85s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 182.64s CPU 104.35s WALL ( 15 calls) sum_band : 35.14s CPU 18.82s WALL ( 15 calls) v_of_rho : 0.23s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.20s CPU 0.10s WALL ( 16 calls) newd : 7.95s CPU 4.23s WALL ( 16 calls) mix_rho : 0.24s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.25s WALL ( 620 calls) cegterg : 176.47s CPU 101.18s WALL ( 300 calls) Called by sum_band: sum_band:bec : 11.90s CPU 6.07s WALL ( 300 calls) addusdens : 1.13s CPU 0.71s WALL ( 15 calls) Called by *egterg: h_psi : 113.36s CPU 63.10s WALL ( 1357 calls) s_psi : 12.52s CPU 6.66s WALL ( 1357 calls) g_psi : 0.07s CPU 0.04s WALL ( 1037 calls) cdiaghg : 42.50s CPU 26.61s WALL ( 1337 calls) cegterg:over : 5.54s CPU 3.14s WALL ( 1037 calls) cegterg:upda : 3.52s CPU 1.96s WALL ( 1037 calls) cegterg:last : 0.80s CPU 0.62s WALL ( 300 calls) cdiaghg:chol : 1.77s CPU 1.14s WALL ( 1337 calls) cdiaghg:inve : 1.20s CPU 0.72s WALL ( 1337 calls) cdiaghg:para : 2.39s CPU 1.51s WALL ( 2674 calls) Called by h_psi: h_psi:vloc : 83.31s CPU 47.17s WALL ( 1357 calls) h_psi:vnl : 29.93s CPU 15.88s WALL ( 1357 calls) add_vuspsi : 17.22s CPU 9.06s WALL ( 1357 calls) General routines calbec : 17.61s CPU 9.33s WALL ( 1657 calls) fft : 0.90s CPU 0.51s WALL ( 480 calls) ffts : 0.16s CPU 0.07s WALL ( 124 calls) fftw : 96.06s CPU 54.24s WALL ( 290984 calls) interpolate : 0.32s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 69.11s CPU 37.99s WALL ( 291588 calls) PWSCF : 4m 1.64s CPU 2m20.52s WALL This run was terminated on: 23:20:53 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=