Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 5 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 3075 1215 189 Max 22 12 4 3105 1240 226 Sum 757 421 121 111387 44153 7361 bravais-lattice index = 14 lattice parameter (alat) = 5.8185 a.u. unit-cell volume = 1116.1829 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 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)= 5.818466 celldm(2)= 1.000000 celldm(3)= 6.543033 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 6.543033 ) 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 0.152834 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 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 0.0509448), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0509448), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0509448), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0509448), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0509448), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0509448), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0509448), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0509448), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0509448), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0509448), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1443376 0.0509448), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2886751 0.0509448), wk = 0.0312500 k( 23) = ( 0.0000000 -0.4330127 0.0509448), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3608439 0.0509448), wk = 0.0625000 k( 25) = ( -0.1250000 -0.5051815 0.0509448), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 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 = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 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 k( 21) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0625000 Dense grid: 111387 G-vectors FFT dimensions: ( 36, 36, 225) Smooth grid: 44153 G-vectors FFT dimensions: ( 25, 25, 162) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 350, 76) NL pseudopotentials 1.03 Mb ( 175, 384) Each V/rho on FFT grid 0.14 Mb ( 9072) Each G-vector array 0.02 Mb ( 3101) G-vector shells 0.01 Mb ( 1561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 350, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.89 Mb ( 384, 2, 76) Arrays for rho mixing 1.11 Mb ( 9072, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99526, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 15.3 secs total energy = -189.81540809 Ry Harris-Foulkes estimate = -192.09089092 Ry estimated scf accuracy < 3.44748451 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-03, avg # of iterations = 2.2 total cpu time spent up to now is 23.5 secs total energy = -190.76078971 Ry Harris-Foulkes estimate = -191.46720108 Ry estimated scf accuracy < 1.34497497 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 31.6 secs total energy = -191.01495729 Ry Harris-Foulkes estimate = -191.01678540 Ry estimated scf accuracy < 0.01000184 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 6.2 total cpu time spent up to now is 44.2 secs total energy = -191.01703460 Ry Harris-Foulkes estimate = -191.02468190 Ry estimated scf accuracy < 0.02234678 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.4 total cpu time spent up to now is 53.4 secs total energy = -191.01992597 Ry Harris-Foulkes estimate = -191.02038839 Ry estimated scf accuracy < 0.00084031 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.1 total cpu time spent up to now is 63.2 secs total energy = -191.02013279 Ry Harris-Foulkes estimate = -191.02019877 Ry estimated scf accuracy < 0.00018628 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.2 total cpu time spent up to now is 71.8 secs total energy = -191.02015271 Ry Harris-Foulkes estimate = -191.02019324 Ry estimated scf accuracy < 0.00013719 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.9 total cpu time spent up to now is 79.0 secs total energy = -191.02015832 Ry Harris-Foulkes estimate = -191.02017014 Ry estimated scf accuracy < 0.00002367 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.3 total cpu time spent up to now is 87.2 secs total energy = -191.02016361 Ry Harris-Foulkes estimate = -191.02016379 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 3.2 total cpu time spent up to now is 95.5 secs total energy = -191.02016369 Ry Harris-Foulkes estimate = -191.02016384 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 102.7 secs total energy = -191.02016374 Ry Harris-Foulkes estimate = -191.02016376 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 110.2 secs total energy = -191.02016375 Ry Harris-Foulkes estimate = -191.02016376 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 117.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5517 PWs) bands (ev): -5.9400 -5.9400 -5.6588 -5.6588 -5.6112 -5.6112 -4.7582 -4.7582 -4.7309 -4.7309 -3.4064 -3.4064 -3.3777 -3.3777 -2.3783 -2.3783 0.9395 0.9395 2.4261 2.4261 2.4624 2.4624 5.1779 5.1779 5.1963 5.1963 7.9942 7.9942 8.0171 8.0171 8.3674 8.3674 8.3833 8.3833 8.4547 8.4547 8.4700 8.4700 8.5561 8.5561 8.5713 8.5713 8.8287 8.8287 8.8422 8.8422 8.9018 8.9018 8.9151 8.9151 9.2582 9.2582 9.2692 9.2692 9.3205 9.3205 9.3313 9.3313 9.4902 9.4902 9.5043 9.5043 9.5045 9.5045 14.7384 14.7384 14.7995 14.7995 15.1386 15.1386 15.3965 15.3965 15.6067 15.6067 15.8614 15.8614 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 0.0000 0.0509 ( 5492 PWs) bands (ev): -5.9061 -5.9061 -5.8051 -5.8051 -5.3993 -5.3993 -5.1023 -5.1023 -4.3322 -4.3322 -3.8756 -3.8756 -2.9191 -2.9191 -2.5359 -2.5359 1.1522 1.1522 1.7001 1.7001 3.3008 3.3008 4.2248 4.2248 6.1609 6.1609 7.1149 7.1149 8.3810 8.3810 8.3969 8.3969 8.4192 8.4192 8.4348 8.4348 8.6164 8.6164 8.6313 8.6313 8.7271 8.7271 8.7413 8.7413 8.7672 8.7672 9.0134 9.0134 9.0260 9.0260 9.1535 9.1535 9.1652 9.1652 9.3023 9.3023 9.4013 9.4013 9.4114 9.4114 9.4708 9.4708 9.4801 9.4801 14.7509 14.7509 14.7807 14.7807 15.1891 15.1891 15.3060 15.3060 15.7196 15.7196 15.8940 15.8940 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 0.1443-0.0000 ( 5473 PWs) bands (ev): -5.6690 -5.6689 -5.3902 -5.3901 -5.3418 -5.3417 -4.4966 -4.4961 -4.4686 -4.4681 -3.1602 -3.1588 -3.1312 -3.1298 -2.1531 -2.1504 1.1858 1.1874 2.6260 2.6261 2.6621 2.6623 5.2401 5.2429 5.2577 5.2605 7.0029 7.0063 7.1605 7.1644 7.2555 7.2590 7.4839 7.4856 7.5490 7.5509 7.8944 7.8945 7.9763 7.9799 8.0266 8.0305 8.0395 8.0396 8.1089 8.1090 8.4180 8.4228 8.5208 8.5243 8.5270 8.5278 8.5734 8.5735 8.7172 8.7229 9.0867 9.0868 9.1323 9.1324 9.3349 9.3380 9.3801 9.3802 14.7917 14.7936 14.9509 14.9537 15.0482 15.0487 15.4432 15.4436 15.5322 15.5348 15.9918 15.9918 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 0.0509 ( 5485 PWs) bands (ev): -5.6353 -5.6353 -5.5350 -5.5349 -5.1320 -5.1318 -4.8373 -4.8370 -4.0742 -4.0735 -3.6227 -3.6217 -2.6808 -2.6789 -2.3063 -2.3039 1.3917 1.3930 1.9229 1.9235 3.4693 3.4702 4.3500 4.3517 6.1224 6.1264 6.8807 6.8845 7.0388 7.0422 7.1264 7.1293 7.4011 7.4058 7.6428 7.6482 7.8783 7.8803 7.9143 7.9144 7.9716 7.9717 8.1703 8.1743 8.2102 8.2103 8.3601 8.3635 8.3669 8.3670 8.5447 8.5496 8.7426 8.7426 8.9176 8.9196 8.9326 8.9328 9.2162 9.2180 9.2542 9.2542 9.3473 9.3473 14.8154 14.8173 14.8814 14.8834 15.1517 15.1521 15.3133 15.3141 15.6619 15.6643 15.8689 15.8727 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 ( 5485 PWs) bands (ev): -4.8723 -4.8721 -4.6023 -4.6023 -4.5512 -4.5512 -3.7352 -3.7343 -3.7044 -3.7035 -2.4581 -2.4553 -2.4281 -2.4253 -1.5326 -1.5273 1.8543 1.8567 3.0173 3.0188 3.0312 3.0331 4.3021 4.3035 4.4238 4.4255 4.6936 4.6989 5.2933 5.2987 5.3874 5.3934 5.5992 5.5995 5.6103 5.6109 6.4348 6.4398 6.6921 6.6990 6.8853 6.8931 7.0905 7.0905 7.2793 7.2794 7.3313 7.3313 7.8724 7.8725 7.9049 7.9050 8.0421 8.0464 8.2747 8.2749 8.5921 8.5921 8.6287 8.6287 8.8729 8.8762 8.9752 8.9752 13.1604 13.1609 13.2949 13.2974 13.5742 13.5786 13.9884 13.9895 14.5230 14.5297 15.1004 15.1021 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 0.0509 ( 5472 PWs) bands (ev): -4.8395 -4.8394 -4.7417 -4.7416 -4.3489 -4.3486 -4.0631 -4.0625 -3.3265 -3.3251 -2.8947 -2.8927 -2.0100 -2.0062 -1.6690 -1.6642 2.0251 2.0268 2.4618 2.4619 3.5843 3.5874 4.0273 4.0303 4.6754 4.6759 4.7678 4.7723 5.0194 5.0248 5.1240 5.1243 5.7356 5.7418 6.0632 6.0665 6.1823 6.1875 6.4506 6.4558 7.1144 7.1144 7.1852 7.1853 7.2717 7.2766 7.4676 7.4676 7.6627 7.6628 7.7294 7.7300 8.1328 8.1328 8.3790 8.3790 8.5279 8.5310 8.7770 8.7803 8.8029 8.8030 8.9301 8.9301 13.1791 13.1792 13.2383 13.2394 13.6886 13.6917 13.8810 13.8829 14.6688 14.6747 14.9474 14.9514 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 ( 5504 PWs) bands (ev): -3.6264 -3.6256 -3.3847 -3.3843 -3.3235 -3.3231 -2.6047 -2.6037 -2.5644 -2.5634 -1.5366 -1.5327 -1.5123 -1.5082 -0.8866 -0.8798 1.8699 1.8710 1.9608 1.9614 2.2171 2.2184 2.3787 2.3791 2.5580 2.5581 3.4536 3.4541 3.5250 3.5263 3.8141 3.8236 4.3691 4.3735 5.0565 5.0635 5.1664 5.1737 6.3898 6.3954 6.4936 6.4936 6.6999 6.7000 6.7468 6.7468 6.8860 6.8873 7.3401 7.3404 7.3678 7.3681 7.3813 7.3845 7.8652 7.8673 8.1347 8.1348 8.1705 8.1706 8.2981 8.3000 8.5673 8.5673 11.8311 11.8328 11.9388 11.9390 12.6624 12.6656 12.9630 12.9636 13.7018 13.7054 14.1767 14.1773 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 0.0509 ( 5505 PWs) bands (ev): -3.5962 -3.5954 -3.5066 -3.5060 -3.1453 -3.1453 -2.8888 -2.8883 -2.2441 -2.2422 -1.8833 -1.8805 -1.2037 -1.1984 -0.9726 -0.9663 1.9031 1.9041 1.9639 1.9647 2.1831 2.1840 2.2878 2.2880 2.7415 2.7415 3.0886 3.0889 3.8850 3.8876 4.0158 4.0245 4.2372 4.2406 4.5089 4.5167 5.7364 5.7421 6.2328 6.2338 6.5193 6.5193 6.5954 6.5954 6.8967 6.8972 6.9378 6.9407 7.1085 7.1087 7.1741 7.1786 7.6215 7.6215 7.8940 7.8940 8.0577 8.0592 8.2461 8.2477 8.3698 8.3698 8.5155 8.5155 11.8542 11.8554 11.9107 11.9111 12.7092 12.7117 12.8475 12.8488 13.8473 13.8504 14.0644 14.0664 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 ( 5516 PWs) bands (ev): -2.4501 -2.4501 -2.3954 -2.3954 -2.2309 -2.2309 -1.9806 -1.9806 -1.8610 -1.8610 -1.3860 -1.3860 -1.2897 -1.2897 -0.9679 -0.9679 0.9822 0.9822 1.1578 1.1578 1.5359 1.5359 1.8440 1.8440 1.8865 1.8865 2.1709 2.1709 2.5063 2.5063 2.8624 2.8624 4.8067 4.8067 5.3360 5.3360 5.7150 5.7150 6.0661 6.0661 6.2807 6.2807 6.3863 6.3863 6.4916 6.4916 6.5374 6.5374 6.9439 6.9439 7.1450 7.1450 7.1716 7.1716 7.7386 7.7386 7.9602 7.9602 7.9961 7.9961 8.1139 8.1139 8.4072 8.4072 11.2844 11.2844 11.4762 11.4762 12.3687 12.3687 12.6292 12.6292 13.3581 13.3581 13.7109 13.7109 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 0.0509 ( 5518 PWs) bands (ev): -2.4402 -2.4402 -2.4144 -2.4144 -2.1847 -2.1847 -2.0797 -2.0796 -1.7331 -1.7331 -1.5436 -1.5436 -1.1492 -1.1492 -1.0179 -1.0179 1.0326 1.0326 1.1323 1.1323 1.5026 1.5026 1.6539 1.6539 2.0797 2.0797 2.3532 2.3532 2.4313 2.4313 2.7264 2.7264 4.9839 4.9839 5.3733 5.3733 5.5275 5.5275 5.8522 5.8522 6.3067 6.3067 6.3842 6.3842 6.6594 6.6594 6.6915 6.6915 6.9072 6.9072 6.9286 6.9286 7.4320 7.4320 7.7118 7.7118 7.8014 7.8014 8.0032 8.0032 8.2024 8.2024 8.3535 8.3535 11.3517 11.3517 11.4492 11.4492 12.3835 12.3835 12.4950 12.4950 13.5878 13.5878 13.7651 13.7651 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 ( 5484 PWs) bands (ev): -5.1346 -5.1345 -4.8613 -4.8612 -4.8113 -4.8112 -3.9841 -3.9833 -3.9544 -3.9536 -2.6840 -2.6816 -2.6542 -2.6518 -1.7267 -1.7220 1.6510 1.6535 2.9495 2.9503 2.9797 2.9808 4.9703 4.9750 5.0295 5.0342 5.6409 5.6458 5.7362 5.7422 5.9361 5.9411 6.1536 6.1546 6.3051 6.3058 6.6060 6.6122 6.6924 6.6982 6.7742 6.7759 7.2131 7.2143 7.4113 7.4132 7.7105 7.7153 7.9361 7.9369 7.9888 7.9894 8.0456 8.0476 8.2900 8.2904 8.3351 8.3373 8.5459 8.5468 8.7263 8.7300 9.2017 9.2030 14.7198 14.7213 14.7227 14.7232 14.8050 14.8054 14.9750 14.9772 15.1065 15.1068 15.1166 15.1184 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 0.0509 ( 5480 PWs) bands (ev): -5.1015 -5.1014 -5.0027 -5.0027 -4.6061 -4.6058 -4.3169 -4.3164 -3.5701 -3.5689 -3.1306 -3.1289 -2.2236 -2.2203 -1.8696 -1.8654 1.8377 1.8396 2.3195 2.3201 3.6762 3.6788 4.3785 4.3826 5.4902 5.4937 5.6610 5.6657 5.6956 5.7010 5.8704 5.8719 6.0730 6.0779 6.2927 6.2992 6.4942 6.4945 6.6792 6.6806 7.1329 7.1358 7.2597 7.2610 7.3827 7.3857 7.6381 7.6388 7.7443 7.7470 7.9257 7.9283 8.1397 8.1400 8.2687 8.2718 8.3520 8.3530 8.4892 8.4898 8.9151 8.9165 9.1265 9.1271 14.7216 14.7224 14.7242 14.7245 14.8173 14.8184 14.8801 14.8819 15.1324 15.1335 15.1523 15.1529 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 ( 5506 PWs) bands (ev): -4.1056 -4.1051 -3.8484 -3.8482 -3.7933 -3.7931 -3.0205 -3.0195 -2.9860 -2.9850 -1.8369 -1.8333 -1.8069 -1.8032 -1.0396 -1.0328 2.2938 2.2954 2.7350 2.7360 2.8580 2.8589 3.3328 3.3335 3.4721 3.4731 4.0053 4.0123 4.3295 4.3312 4.4483 4.4494 4.8630 4.8694 4.9315 4.9377 5.1595 5.1637 5.9829 5.9847 6.2059 6.2099 6.2894 6.2938 6.5642 6.5669 6.6811 6.6834 6.8438 6.8502 7.0337 7.0366 7.3320 7.3358 7.3729 7.3776 7.9096 7.9152 7.9302 7.9332 8.4383 8.4418 8.6548 8.6563 13.1577 13.1605 13.3792 13.3818 14.0147 14.0169 14.1287 14.1306 14.7160 14.7191 14.9390 14.9411 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 0.0509 ( 5498 PWs) bands (ev): -4.0740 -4.0736 -3.9800 -3.9796 -3.6017 -3.6016 -3.3291 -3.3286 -2.6333 -2.6316 -2.2326 -2.2301 -1.4397 -1.4348 -1.1510 -1.1448 2.3816 2.3825 2.5805 2.5810 2.9770 2.9780 3.1526 3.1534 3.7043 3.7050 4.0078 4.0093 4.1667 4.1732 4.4697 4.4769 4.7144 4.7166 4.9475 4.9505 5.5144 5.5200 5.9463 5.9495 6.0811 6.0880 6.2560 6.2617 6.4986 6.5019 6.6154 6.6204 6.8543 6.8571 7.0495 7.0515 7.3645 7.3667 7.6425 7.6485 7.7391 7.7404 7.8963 7.9024 8.5014 8.5032 8.6105 8.6117 13.2129 13.2155 13.3240 13.3264 14.0305 14.0329 14.0873 14.0896 14.7178 14.7199 14.7889 14.7898 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 ( 5493 PWs) bands (ev): -2.7484 -2.7470 -2.5597 -2.5589 -2.4777 -2.4768 -1.9437 -1.9426 -1.8849 -1.8839 -1.2132 -1.2095 -1.1861 -1.1827 -0.8248 -0.8201 1.4214 1.4224 1.5959 1.5969 1.8148 1.8156 1.8934 1.8940 2.3722 2.3726 2.6270 2.6277 2.7467 2.7476 3.4407 3.4441 4.4090 4.4178 5.2959 5.2973 5.3532 5.3535 5.4910 5.4954 5.5324 5.5390 5.7223 5.7261 5.9057 5.9102 6.1580 6.1590 6.4431 6.4454 6.7680 6.7740 6.8486 6.8501 7.1176 7.1255 7.5512 7.5559 7.6309 7.6335 7.9870 7.9900 8.0701 8.0748 12.1296 12.1311 12.4914 12.4938 13.3564 13.3569 13.5668 13.5700 14.4241 14.4264 14.5302 14.5308 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 0.0509 ( 5505 PWs) bands (ev): -2.7231 -2.7217 -2.6490 -2.6479 -2.3453 -2.3448 -2.1450 -2.1446 -1.6695 -1.6675 -1.4274 -1.4245 -1.0065 -1.0023 -0.8732 -0.8686 1.4342 1.4352 1.5047 1.5056 1.9564 1.9570 1.9726 1.9733 2.2876 2.2879 2.3681 2.3685 3.0368 3.0387 3.3224 3.3252 4.5839 4.5921 4.9925 4.9998 5.3460 5.3511 5.4195 5.4228 5.6562 5.6594 5.7895 5.7908 6.0121 6.0152 6.1618 6.1664 6.4412 6.4420 6.5882 6.5959 7.0231 7.0241 7.2026 7.2078 7.4030 7.4074 7.5483 7.5547 8.0539 8.0547 8.0916 8.0941 12.2059 12.2075 12.3819 12.3839 13.4324 13.4337 13.5326 13.5352 14.4301 14.4320 14.4869 14.4882 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 ( 5528 PWs) bands (ev): -2.9225 -2.9212 -2.7031 -2.7024 -2.6379 -2.6371 -1.9989 -1.9980 -1.9589 -1.9580 -1.1238 -1.1194 -1.1059 -1.1015 -0.6877 -0.6808 2.1824 2.1835 2.3153 2.3155 2.3414 2.3423 2.4193 2.4199 2.5818 2.5818 2.9594 2.9596 3.1349 3.1354 3.5989 3.5996 4.2411 4.2442 4.3641 4.3652 4.8398 4.8434 4.9130 4.9144 4.9322 4.9368 5.2753 5.2765 5.3141 5.3184 5.8710 5.8716 6.0057 6.0108 6.1558 6.1600 6.2480 6.2504 6.9917 6.9928 7.3233 7.3275 7.3712 7.3739 7.9478 7.9490 8.0614 8.0615 13.2058 13.2063 13.3543 13.3560 13.5853 13.5856 13.9732 13.9747 14.2829 14.2835 14.8238 14.8247 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 0.0509 ( 5517 PWs) bands (ev): -2.8946 -2.8933 -2.8119 -2.8108 -2.4789 -2.4785 -2.2477 -2.2475 -1.6868 -1.6849 -1.3910 -1.3879 -0.8882 -0.8826 -0.7395 -0.7329 2.2093 2.2102 2.2712 2.2715 2.3608 2.3618 2.4049 2.4059 2.6449 2.6452 2.8071 2.8076 3.3079 3.3080 3.5130 3.5135 4.3283 4.3300 4.4100 4.4104 4.6651 4.6682 4.6823 4.6849 5.1406 5.1438 5.4618 5.4644 5.4676 5.4684 5.6831 5.6849 5.8140 5.8155 6.0604 6.0619 6.5199 6.5237 6.8600 6.8620 7.4030 7.4062 7.4413 7.4417 7.9331 7.9340 7.9993 7.9994 13.2374 13.2379 13.3216 13.3230 13.7896 13.7902 13.9826 13.9838 14.2103 14.2112 14.4050 14.4062 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 ( 5534 PWs) bands (ev): -1.7895 -1.7877 -1.7578 -1.7567 -1.6221 -1.6206 -1.4667 -1.4667 -1.3855 -1.3854 -1.1483 -1.1464 -1.0677 -1.0651 -0.9603 -0.9567 1.6832 1.6840 1.8255 1.8263 2.1221 2.1227 2.2084 2.2091 2.3063 2.3065 2.3823 2.3826 2.7467 2.7475 2.8639 2.8643 3.7715 3.7739 3.8875 3.8876 4.0784 4.0785 4.4750 4.4775 4.7834 4.7854 4.8002 4.8020 5.0024 5.0036 5.6771 5.6842 5.8055 5.8095 6.0141 6.0162 6.6870 6.6924 6.8106 6.8128 7.1557 7.1593 7.1992 7.1994 7.3133 7.3138 7.7373 7.7384 12.7437 12.7438 13.3341 13.3344 13.5142 13.5151 13.8230 13.8237 13.8400 13.8407 14.5655 14.5666 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 0.0509 ( 5534 PWs) bands (ev): -1.7834 -1.7817 -1.7681 -1.7667 -1.5940 -1.5928 -1.5276 -1.5270 -1.3131 -1.3125 -1.2131 -1.2117 -1.0224 -1.0195 -0.9766 -0.9733 1.7190 1.7200 1.7925 1.7935 2.1003 2.1003 2.1374 2.1375 2.4000 2.4007 2.4406 2.4412 2.7252 2.7260 2.7937 2.7942 3.8303 3.8325 3.9023 3.9032 4.1811 4.1811 4.3820 4.3837 4.6154 4.6176 4.6713 4.6730 5.2873 5.2876 5.6391 5.6414 5.8729 5.8787 6.1036 6.1058 6.4922 6.4983 6.6404 6.6435 7.2457 7.2509 7.3266 7.3279 7.3977 7.4001 7.6419 7.6421 12.8074 12.8077 13.0349 13.0353 13.7164 13.7169 13.7273 13.7286 14.1565 14.1567 14.4642 14.4651 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 0.0509 ( 5485 PWs) bands (ev): -5.6353 -5.6353 -5.5350 -5.5349 -5.1320 -5.1318 -4.8373 -4.8370 -4.0742 -4.0735 -3.6227 -3.6217 -2.6808 -2.6789 -2.3063 -2.3039 1.3917 1.3930 1.9229 1.9235 3.4693 3.4702 4.3500 4.3517 6.1224 6.1264 6.8808 6.8846 7.0388 7.0422 7.1264 7.1293 7.4011 7.4058 7.6428 7.6482 7.8783 7.8803 7.9143 7.9144 7.9716 7.9717 8.1703 8.1743 8.2102 8.2103 8.3601 8.3635 8.3669 8.3670 8.5447 8.5496 8.7426 8.7426 8.9176 8.9196 8.9326 8.9328 9.2162 9.2180 9.2542 9.2542 9.3473 9.3473 14.8154 14.8173 14.8814 14.8834 15.1517 15.1521 15.3133 15.3141 15.6619 15.6643 15.8689 15.8726 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 0.0509 ( 5472 PWs) bands (ev): -4.8395 -4.8394 -4.7417 -4.7416 -4.3489 -4.3486 -4.0631 -4.0625 -3.3265 -3.3251 -2.8947 -2.8927 -2.0100 -2.0062 -1.6690 -1.6642 2.0251 2.0268 2.4618 2.4619 3.5842 3.5874 4.0274 4.0303 4.6754 4.6759 4.7679 4.7723 5.0194 5.0248 5.1240 5.1243 5.7356 5.7418 6.0633 6.0665 6.1823 6.1874 6.4506 6.4558 7.1144 7.1144 7.1852 7.1853 7.2717 7.2766 7.4676 7.4676 7.6627 7.6628 7.7294 7.7300 8.1328 8.1328 8.3790 8.3790 8.5279 8.5310 8.7770 8.7803 8.8029 8.8030 8.9301 8.9301 13.1791 13.1792 13.2383 13.2393 13.6886 13.6917 13.8809 13.8829 14.6688 14.6747 14.9473 14.9514 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 0.0509 ( 5505 PWs) bands (ev): -3.5962 -3.5954 -3.5066 -3.5060 -3.1453 -3.1453 -2.8888 -2.8883 -2.2441 -2.2422 -1.8834 -1.8805 -1.2037 -1.1984 -0.9726 -0.9663 1.9031 1.9041 1.9639 1.9647 2.1832 2.1840 2.2877 2.2880 2.7416 2.7416 3.0886 3.0889 3.8850 3.8876 4.0158 4.0245 4.2372 4.2406 4.5089 4.5167 5.7364 5.7421 6.2328 6.2338 6.5193 6.5193 6.5954 6.5954 6.8967 6.8972 6.9378 6.9407 7.1085 7.1087 7.1741 7.1786 7.6215 7.6215 7.8940 7.8940 8.0577 8.0592 8.2461 8.2477 8.3698 8.3698 8.5155 8.5155 11.8542 11.8554 11.9107 11.9111 12.7092 12.7117 12.8476 12.8488 13.8473 13.8504 14.0644 14.0664 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 0.0509 ( 5498 PWs) bands (ev): -4.0740 -4.0736 -3.9800 -3.9796 -3.6017 -3.6016 -3.3291 -3.3286 -2.6333 -2.6316 -2.2326 -2.2301 -1.4397 -1.4348 -1.1510 -1.1448 2.3816 2.3825 2.5805 2.5810 2.9770 2.9780 3.1526 3.1534 3.7043 3.7050 4.0078 4.0093 4.1667 4.1731 4.4697 4.4769 4.7144 4.7166 4.9475 4.9505 5.5144 5.5200 5.9463 5.9495 6.0811 6.0881 6.2560 6.2617 6.4986 6.5019 6.6154 6.6203 6.8543 6.8572 7.0495 7.0515 7.3645 7.3667 7.6425 7.6485 7.7391 7.7404 7.8962 7.9024 8.5014 8.5032 8.6105 8.6117 13.2129 13.2155 13.3240 13.3264 14.0305 14.0329 14.0873 14.0896 14.7178 14.7200 14.7888 14.7897 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 0.0509 ( 5505 PWs) bands (ev): -2.7231 -2.7217 -2.6490 -2.6479 -2.3453 -2.3448 -2.1450 -2.1446 -1.6695 -1.6675 -1.4274 -1.4246 -1.0065 -1.0023 -0.8732 -0.8686 1.4342 1.4352 1.5046 1.5056 1.9565 1.9570 1.9726 1.9733 2.2876 2.2879 2.3680 2.3685 3.0368 3.0387 3.3224 3.3252 4.5839 4.5921 4.9925 4.9998 5.3460 5.3511 5.4195 5.4228 5.6562 5.6594 5.7895 5.7908 6.0121 6.0152 6.1618 6.1664 6.4412 6.4420 6.5881 6.5959 7.0231 7.0241 7.2026 7.2078 7.4030 7.4074 7.5483 7.5547 8.0539 8.0547 8.0916 8.0941 12.2059 12.2075 12.3819 12.3839 13.4324 13.4337 13.5326 13.5352 14.4301 14.4320 14.4869 14.4882 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 10.5224 ev ! total energy = -191.02016376 Ry Harris-Foulkes estimate = -191.02016376 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 45.47677318 Ry hartree contribution = 18.74871787 Ry xc contribution = -87.81295476 Ry ewald contribution = -167.43270005 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SiC.save init_run : 7.74s CPU 4.09s WALL ( 1 calls) electrons : 203.70s CPU 111.65s WALL ( 1 calls) Called by init_run: wfcinit : 6.63s CPU 3.45s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 170.11s CPU 93.52s WALL ( 13 calls) sum_band : 27.18s CPU 14.55s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.17s CPU 0.09s WALL ( 14 calls) newd : 6.32s CPU 3.52s WALL ( 14 calls) mix_rho : 0.11s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.44s WALL ( 675 calls) cegterg : 159.65s CPU 88.21s WALL ( 325 calls) Called by sum_band: sum_band:bec : 10.63s CPU 5.40s WALL ( 325 calls) addusdens : 1.36s CPU 0.91s WALL ( 13 calls) Called by *egterg: h_psi : 83.93s CPU 45.93s WALL ( 1411 calls) s_psi : 27.92s CPU 14.49s WALL ( 1411 calls) g_psi : 0.18s CPU 0.10s WALL ( 1061 calls) cdiaghg : 36.17s CPU 21.11s WALL ( 1386 calls) cegterg:over : 7.20s CPU 3.94s WALL ( 1061 calls) cegterg:upda : 4.83s CPU 2.68s WALL ( 1061 calls) cegterg:last : 1.43s CPU 0.95s WALL ( 333 calls) cdiaghg:chol : 2.10s CPU 1.22s WALL ( 1386 calls) cdiaghg:inve : 1.26s CPU 0.77s WALL ( 1386 calls) cdiaghg:para : 2.34s CPU 1.39s WALL ( 2772 calls) Called by h_psi: h_psi:vloc : 47.93s CPU 27.21s WALL ( 1411 calls) h_psi:vnl : 35.76s CPU 18.60s WALL ( 1411 calls) add_vuspsi : 21.21s CPU 10.90s WALL ( 1411 calls) General routines calbec : 19.65s CPU 10.34s WALL ( 1736 calls) fft : 0.43s CPU 0.22s WALL ( 418 calls) ffts : 0.04s CPU 0.02s WALL ( 108 calls) fftw : 50.38s CPU 28.77s WALL ( 337196 calls) interpolate : 0.13s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 29.62s CPU 16.56s WALL ( 337722 calls) PWSCF : 3m34.79s CPU 2m 0.16s WALL This run was terminated on: 15:43: 5 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=