Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:57:31 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 1847 720 93 Max 12 7 2 1904 775 136 Sum 859 463 139 135733 53483 8753 bravais-lattice index = 14 lattice parameter (alat) = 6.1928 a.u. unit-cell volume = 1360.4597 (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)= 6.192821 celldm(2)= 1.000000 celldm(3)= 6.614385 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 6.614385 ) 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 0.151186 ) 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) Al 3.00 26.98150 Al( 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 ) ( 3.3071923 ) 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 ) ( 3.3071923 ) 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 ) ( 3.3071923 ) 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 ) ( 3.3071923 ) 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 ) ( 3.3071923 ) 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 ) ( 3.3071923 ) 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 0.0503952), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0503952), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0503952), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0503952), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0503952), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0503952), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0503952), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0503952), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0503952), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0503952), 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: 135733 G-vectors FFT dimensions: ( 36, 36, 240) Smooth grid: 53483 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 ( 1894) G-vector shells 0.01 Mb ( 845) 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 63.98046, 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: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 20.8 secs total energy = -158.57344154 Ry Harris-Foulkes estimate = -163.89546852 Ry estimated scf accuracy < 6.96215770 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 37.3 secs total energy = -139.67072353 Ry Harris-Foulkes estimate = -181.80984761 Ry estimated scf accuracy < 306.07632747 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 54.3 secs total energy = -161.90982858 Ry Harris-Foulkes estimate = -163.54104004 Ry estimated scf accuracy < 7.08689771 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 62.2 secs total energy = -162.35230382 Ry Harris-Foulkes estimate = -162.46737715 Ry estimated scf accuracy < 1.53317337 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.9 total cpu time spent up to now is 69.9 secs total energy = -162.26567690 Ry Harris-Foulkes estimate = -162.39734137 Ry estimated scf accuracy < 1.17790884 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.3 total cpu time spent up to now is 78.6 secs total energy = -162.26324070 Ry Harris-Foulkes estimate = -162.30148345 Ry estimated scf accuracy < 0.38899251 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 4.0 total cpu time spent up to now is 88.4 secs total energy = -162.27376316 Ry Harris-Foulkes estimate = -162.28326304 Ry estimated scf accuracy < 0.06823921 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 5.8 total cpu time spent up to now is 99.4 secs total energy = -162.27795321 Ry Harris-Foulkes estimate = -162.28334565 Ry estimated scf accuracy < 0.02959873 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 3.5 total cpu time spent up to now is 108.8 secs total energy = -162.28044455 Ry Harris-Foulkes estimate = -162.28068409 Ry estimated scf accuracy < 0.00107459 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 5.7 total cpu time spent up to now is 122.6 secs total energy = -162.28058275 Ry Harris-Foulkes estimate = -162.28087950 Ry estimated scf accuracy < 0.00085034 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 132.0 secs total energy = -162.28073271 Ry Harris-Foulkes estimate = -162.28077513 Ry estimated scf accuracy < 0.00019092 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 1.1 total cpu time spent up to now is 140.5 secs total energy = -162.28074730 Ry Harris-Foulkes estimate = -162.28075128 Ry estimated scf accuracy < 0.00002454 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 150.8 secs total energy = -162.28075000 Ry Harris-Foulkes estimate = -162.28075062 Ry estimated scf accuracy < 0.00000377 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 1.9 total cpu time spent up to now is 160.2 secs total energy = -162.28074982 Ry Harris-Foulkes estimate = -162.28075023 Ry estimated scf accuracy < 0.00000142 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.2 total cpu time spent up to now is 169.5 secs total energy = -162.28075006 Ry Harris-Foulkes estimate = -162.28075008 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 179.6 secs total energy = -162.28075007 Ry Harris-Foulkes estimate = -162.28075008 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 189.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6807 PWs) bands (ev): -7.1851 -7.1851 -7.1829 -7.1829 -4.8916 -4.8916 -4.8213 -4.8213 -3.6675 -3.6675 -3.3538 -3.3538 -2.4799 -2.4799 -2.0241 -2.0241 0.3812 0.3812 1.1192 1.1192 2.5019 2.5019 3.9689 3.9689 4.5828 4.5828 5.5713 5.5713 5.5714 5.5714 5.5812 5.5812 5.5814 5.5814 6.2295 6.2295 7.5093 7.5093 7.5122 7.5122 7.5168 7.5168 7.5221 7.5221 7.5279 7.5279 8.4281 8.4281 8.4385 8.4385 8.4509 8.4509 8.4608 8.4608 8.5335 8.5335 9.1016 9.1016 9.1108 9.1108 9.1239 9.1239 9.1326 9.1326 9.8649 9.8649 9.9833 9.9833 11.6135 11.6135 11.6232 11.6232 11.6430 11.6430 11.6525 11.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0504 ( 6788 PWs) bands (ev): -7.1845 -7.1845 -7.1834 -7.1834 -4.8754 -4.8754 -4.8404 -4.8404 -3.6010 -3.6010 -3.4485 -3.4485 -2.3543 -2.3543 -2.1316 -2.1316 0.5367 0.5367 0.8897 0.8897 2.8186 2.8186 3.4530 3.4530 5.1239 5.1239 5.5714 5.5714 5.5714 5.5714 5.5813 5.5813 5.5813 5.5813 5.8343 5.8343 7.5124 7.5124 7.5153 7.5153 7.5235 7.5235 7.5264 7.5264 7.8392 7.8392 8.3190 8.3190 8.4337 8.4337 8.4440 8.4440 8.4451 8.4451 8.4552 8.4552 9.1073 9.1073 9.1164 9.1164 9.1184 9.1184 9.1273 9.1273 9.9058 9.9058 9.9625 9.9625 11.6159 11.6159 11.6208 11.6208 11.6454 11.6454 11.6501 11.6501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6757 PWs) bands (ev): -6.9452 -6.9451 -6.9430 -6.9429 -4.6763 -4.6761 -4.6084 -4.6081 -3.4585 -3.4585 -3.1590 -3.1588 -2.2818 -2.2814 -1.8552 -1.8550 0.6020 0.6028 1.2812 1.2829 2.6768 2.6792 3.9892 3.9929 4.1536 4.1572 4.2657 4.2687 4.7901 4.7902 5.1898 5.1898 5.1900 5.1901 6.1208 6.1217 6.5654 6.5662 6.6705 6.6722 7.2326 7.2334 7.2898 7.2899 7.2995 7.2995 7.6022 7.6035 8.0875 8.0884 8.2287 8.2297 8.2336 8.2337 8.2662 8.2662 8.4317 8.4341 8.5161 8.5188 8.9907 8.9907 9.0188 9.0189 10.2667 10.2699 10.3167 10.3205 11.4545 11.4557 11.5348 11.5359 12.2703 12.2704 12.2833 12.2834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0504 ( 6754 PWs) bands (ev): -6.9446 -6.9445 -6.9435 -6.9434 -4.6606 -4.6604 -4.6268 -4.6265 -3.3945 -3.3944 -3.2487 -3.2485 -2.1642 -2.1639 -1.9553 -1.9551 0.7462 0.7471 1.0728 1.0741 2.9635 2.9655 3.5369 3.5387 4.2290 4.2313 4.2532 4.2559 5.1863 5.1864 5.1899 5.1899 5.1913 5.1919 5.7823 5.7830 6.6244 6.6256 6.6605 6.6620 7.2922 7.2922 7.2970 7.2971 7.3854 7.3854 7.5600 7.5609 8.0901 8.0907 8.1590 8.1592 8.2416 8.2416 8.2579 8.2579 8.4679 8.4703 8.5099 8.5124 8.9979 8.9979 9.0120 9.0120 10.2776 10.2810 10.3026 10.3063 11.4750 11.4761 11.5150 11.5161 12.2735 12.2737 12.2801 12.2801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6719 PWs) bands (ev): -6.2414 -6.2413 -6.2393 -6.2392 -4.0650 -4.0645 -4.0059 -4.0053 -2.8687 -2.8685 -2.6211 -2.6206 -1.7377 -1.7371 -1.4143 -1.4138 1.1185 1.1192 1.4162 1.4175 1.9877 1.9906 2.1484 2.1513 3.2256 3.2277 3.9954 3.9962 4.3309 4.3319 4.4806 4.4806 4.4810 4.4810 4.8740 4.8750 5.4565 5.4569 5.5614 5.5619 5.8344 5.8344 6.2437 6.2458 6.8046 6.8046 6.8228 6.8228 6.8358 6.8374 7.3909 7.3951 7.8009 7.8009 7.8632 7.8633 7.8988 7.8999 8.1020 8.1022 8.6830 8.6830 8.7394 8.7395 9.2895 9.2927 9.3808 9.3829 11.2133 11.2138 11.4679 11.4688 12.2373 12.2373 12.6970 12.6971 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 0.9873 0.9873 0.5505 0.5504 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 0.0504 ( 6720 PWs) bands (ev): -6.2409 -6.2408 -6.2398 -6.2397 -4.0512 -4.0507 -4.0217 -4.0212 -2.8143 -2.8140 -2.6927 -2.6924 -1.6485 -1.6480 -1.4892 -1.4887 1.1961 1.1969 1.3458 1.3469 2.0115 2.0143 2.0861 2.0890 3.3947 3.3964 3.7405 3.7417 4.4807 4.4807 4.4809 4.4809 4.5428 4.5433 4.7810 4.7815 5.4523 5.4525 5.5301 5.5310 5.9305 5.9314 6.1320 6.1336 6.8091 6.8091 6.8182 6.8182 6.9989 7.0011 7.2684 7.2717 7.8160 7.8160 7.8471 7.8471 7.9507 7.9513 8.0523 8.0525 8.6977 8.6977 8.7259 8.7259 9.3181 9.3211 9.3631 9.3655 11.2756 11.2763 11.4028 11.4037 12.3245 12.3246 12.5415 12.5416 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 0.9633 0.9633 0.7679 0.7678 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 ( 6682 PWs) bands (ev): -5.1571 -5.1571 -5.1553 -5.1553 -3.2429 -3.2419 -3.2076 -3.2065 -2.0896 -2.0892 -1.9683 -1.9676 -1.1511 -1.1499 -1.0026 -1.0017 -0.3365 -0.3353 -0.2048 -0.2038 2.0401 2.0430 2.1483 2.1521 2.9125 2.9128 3.1178 3.1184 3.3776 3.3798 3.9389 3.9390 3.9395 3.9395 4.0496 4.0504 4.3570 4.3583 4.6191 4.6193 4.9167 4.9184 5.6134 5.6159 6.3979 6.3979 6.4210 6.4211 6.4245 6.4253 6.6766 6.6816 7.3532 7.3560 7.4280 7.4280 7.5110 7.5110 7.6859 7.6882 8.3837 8.3837 8.4632 8.4632 8.5325 8.5345 8.5849 8.5858 9.9540 9.9550 10.3751 10.3753 11.6067 11.6071 12.1377 12.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0504 ( 6693 PWs) bands (ev): -5.1567 -5.1566 -5.1557 -5.1557 -3.2344 -3.2334 -3.2168 -3.2157 -2.0611 -2.0606 -2.0008 -2.0001 -1.1140 -1.1129 -1.0404 -1.0394 -0.3011 -0.3000 -0.2357 -0.2346 2.0632 2.0662 2.1166 2.1201 2.9629 2.9630 3.0643 3.0646 3.4914 3.4933 3.7849 3.7862 3.9392 3.9392 3.9394 3.9394 4.5136 4.5145 4.6768 4.6769 5.0075 5.0093 5.3935 5.3953 6.4036 6.4036 6.4153 6.4154 6.5283 6.5306 6.6723 6.6765 7.4115 7.4145 7.4479 7.4479 7.4893 7.4894 7.5939 7.5964 8.4046 8.4046 8.4443 8.4443 8.5429 8.5445 8.5705 8.5716 10.0638 10.0646 10.2742 10.2745 11.7009 11.7012 11.9546 11.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6650 PWs) bands (ev): -4.2876 -4.2876 -4.2866 -4.2866 -2.9813 -2.9813 -2.9682 -2.9682 -1.8098 -1.8098 -1.6838 -1.6838 -1.3839 -1.3839 -1.1819 -1.1819 -0.7226 -0.7226 -0.6231 -0.6231 1.9032 1.9032 1.9588 1.9588 2.6132 2.6132 2.6247 2.6247 3.4418 3.4418 3.4875 3.4875 3.7448 3.7448 3.7453 3.7453 4.0354 4.0354 4.1556 4.1556 5.0386 5.0386 5.2446 5.2446 6.2468 6.2468 6.2719 6.2719 6.4099 6.4099 6.4255 6.4255 7.2310 7.2310 7.2871 7.2871 7.2987 7.2987 7.3769 7.3769 8.2402 8.2402 8.2484 8.2484 8.2656 8.2656 8.3528 8.3528 9.6106 9.6106 9.8885 9.8885 11.3784 11.3784 11.8629 11.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0504 ( 6658 PWs) bands (ev): -4.2873 -4.2873 -4.2868 -4.2868 -2.9781 -2.9781 -2.9715 -2.9715 -1.7850 -1.7850 -1.7246 -1.7246 -1.3277 -1.3277 -1.2302 -1.2302 -0.6931 -0.6931 -0.6442 -0.6442 1.9102 1.9102 1.9372 1.9372 2.6518 2.6518 2.6552 2.6552 3.3602 3.3602 3.3851 3.3851 3.7449 3.7449 3.7451 3.7451 4.1877 4.1877 4.2648 4.2648 4.9665 4.9665 5.0826 5.0826 6.2529 6.2529 6.2654 6.2654 6.5434 6.5434 6.5682 6.5682 7.1292 7.1292 7.1762 7.1762 7.3087 7.3087 7.3534 7.3534 8.2598 8.2598 8.2633 8.2633 8.2886 8.2886 8.3321 8.3321 9.6942 9.6942 9.8360 9.8360 11.4465 11.4465 11.6820 11.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6731 PWs) bands (ev): -6.4727 -6.4726 -6.4706 -6.4705 -4.2617 -4.2613 -4.1993 -4.1988 -3.0577 -3.0575 -2.7908 -2.7904 -1.9085 -1.9079 -1.5473 -1.5469 1.0041 1.0052 1.5139 1.5163 2.6701 2.6712 2.7315 2.7333 3.2113 3.2118 3.9448 3.9471 4.1648 4.1653 4.3364 4.3397 4.6775 4.6803 5.4849 5.4853 5.8127 5.8131 5.8462 5.8482 6.3229 6.3232 6.4585 6.4592 6.6897 6.6900 6.8583 6.8594 7.2987 7.2994 7.3984 7.3992 7.8766 7.8776 8.0949 8.0966 8.1628 8.1631 8.2179 8.2193 8.5157 8.5162 8.5552 8.5561 10.5877 10.5940 10.6467 10.6522 11.2963 11.2968 11.3686 11.3688 12.0621 12.0634 12.1984 12.1998 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 0.0504 ( 6742 PWs) bands (ev): -6.4722 -6.4721 -6.4711 -6.4710 -4.2472 -4.2467 -4.2161 -4.2156 -2.9996 -2.9995 -2.8690 -2.8687 -1.8089 -1.8084 -1.6313 -1.6309 1.1174 1.1187 1.3669 1.3687 2.7003 2.7006 2.7254 2.7268 3.3803 3.3808 3.7479 3.7494 4.1716 4.1723 4.2117 4.2131 4.9713 4.9726 5.3235 5.3240 5.8316 5.8324 5.8442 5.8460 6.3549 6.3555 6.4204 6.4211 6.7434 6.7434 6.8304 6.8311 7.3293 7.3296 7.3820 7.3826 7.8922 7.8932 7.9781 7.9791 8.2257 8.2263 8.2305 8.2316 8.5295 8.5301 8.5489 8.5498 10.6026 10.6086 10.6326 10.6382 11.3152 11.3156 11.3520 11.3523 12.0929 12.0942 12.1610 12.1624 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 ( 6726 PWs) bands (ev): -5.5688 -5.5688 -5.5668 -5.5668 -3.5222 -3.5215 -3.4755 -3.4747 -2.3491 -2.3487 -2.1714 -2.1707 -1.2898 -1.2889 -1.0948 -1.0942 0.5989 0.6001 0.6472 0.6483 1.9759 1.9793 2.1618 2.1656 2.9758 2.9775 3.0515 3.0527 3.4514 3.4547 3.7069 3.7076 3.8915 3.8930 4.4265 4.4273 4.8355 4.8373 4.9890 4.9901 5.2894 5.2900 5.7022 5.7048 5.9035 5.9039 6.2025 6.2038 6.5364 6.5379 6.7053 6.7065 7.1462 7.1478 7.4407 7.4436 7.6757 7.6767 7.9525 7.9542 8.0057 8.0084 8.0871 8.0884 10.0529 10.0568 10.1016 10.1047 10.7183 10.7195 10.9089 10.9096 11.8084 11.8105 12.0601 12.0630 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 0.0504 ( 6706 PWs) bands (ev): -5.5683 -5.5683 -5.5673 -5.5673 -3.5112 -3.5104 -3.4878 -3.4870 -2.3084 -2.3080 -2.2204 -2.2199 -1.2362 -1.2354 -1.1395 -1.1389 0.6102 0.6115 0.6343 0.6355 2.0228 2.0262 2.1157 2.1193 2.9905 2.9921 3.0275 3.0288 3.5019 3.5045 3.6151 3.6165 4.0230 4.0241 4.2559 4.2567 4.9568 4.9580 5.0166 5.0178 5.3497 5.3503 5.5812 5.5832 5.9408 5.9419 6.0633 6.0648 6.6318 6.6333 6.6981 6.6994 7.2277 7.2298 7.3752 7.3779 7.7475 7.7490 7.8926 7.8943 8.0180 8.0201 8.0604 8.0614 10.0645 10.0681 10.0895 10.0928 10.7605 10.7614 10.8559 10.8566 11.8701 11.8725 11.9932 11.9960 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 ( 6665 PWs) bands (ev): -4.4394 -4.4393 -4.4379 -4.4378 -2.8983 -2.8972 -2.8835 -2.8823 -1.7462 -1.7461 -1.6553 -1.6548 -1.1621 -1.1607 -0.9260 -0.9246 -0.6708 -0.6701 -0.5005 -0.4998 2.0156 2.0171 2.1180 2.1196 2.5763 2.5776 2.6838 2.6856 2.9039 2.9066 2.9759 2.9799 3.4703 3.4716 3.7498 3.7505 4.1114 4.1117 4.5213 4.5233 4.9690 4.9723 5.3057 5.3069 5.4525 5.4526 5.7307 5.7317 6.2461 6.2481 6.4562 6.4566 6.8137 6.8156 6.8876 6.8884 7.3600 7.3619 7.5015 7.5026 7.6986 7.7036 7.8313 7.8324 9.5109 9.5125 9.6196 9.6206 10.0475 10.0485 10.1066 10.1082 11.4751 11.4785 11.7402 11.7444 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 0.0504 ( 6678 PWs) bands (ev): -4.4391 -4.4390 -4.4382 -4.4381 -2.8947 -2.8936 -2.8872 -2.8861 -1.7265 -1.7264 -1.6817 -1.6814 -1.1106 -1.1092 -0.9988 -0.9976 -0.6112 -0.6106 -0.5317 -0.5311 2.0380 2.0395 2.0890 2.0905 2.6016 2.6028 2.6546 2.6559 2.9306 2.9334 2.9725 2.9758 3.4970 3.4982 3.6387 3.6395 4.2565 4.2572 4.4757 4.4769 4.9880 4.9903 5.1451 5.1461 5.5890 5.5898 5.6950 5.6960 6.3225 6.3239 6.4183 6.4187 6.7893 6.7905 6.8722 6.8730 7.4134 7.4156 7.4955 7.4978 7.6963 7.6990 7.7917 7.7934 9.5389 9.5403 9.5953 9.5965 10.0721 10.0729 10.1008 10.1022 11.5291 11.5325 11.6567 11.6604 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 ( 6699 PWs) bands (ev): -4.5597 -4.5597 -4.5581 -4.5580 -2.8726 -2.8715 -2.8544 -2.8532 -1.6946 -1.6942 -1.6629 -1.6623 -0.8587 -0.8578 -0.8138 -0.8127 -0.2120 -0.2107 -0.1346 -0.1331 1.3968 1.3978 1.4221 1.4230 2.4328 2.4359 2.5996 2.6035 3.1581 3.1585 3.1721 3.1721 3.8135 3.8151 4.0198 4.0198 4.0978 4.0983 4.3770 4.3782 4.9810 4.9814 4.9864 4.9877 5.3643 5.3646 5.5665 5.5679 5.6035 5.6038 5.8213 5.8228 6.7120 6.7126 6.7265 6.7267 7.1802 7.1813 7.1866 7.1932 7.6260 7.6265 7.7217 7.7255 10.1731 10.1735 10.4506 10.4517 10.5461 10.5494 10.6613 10.6639 12.0426 12.0461 12.0594 12.0634 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 0.0504 ( 6696 PWs) bands (ev): -4.5594 -4.5593 -4.5584 -4.5584 -2.8682 -2.8670 -2.8590 -2.8578 -1.6866 -1.6861 -1.6707 -1.6701 -0.8486 -0.8477 -0.8262 -0.8252 -0.1915 -0.1902 -0.1529 -0.1515 1.4030 1.4039 1.4162 1.4170 2.4682 2.4714 2.5502 2.5538 3.1675 3.1678 3.1730 3.1731 3.8626 3.8635 3.9652 3.9654 4.1723 4.1730 4.3176 4.3187 4.9269 4.9280 4.9414 4.9420 5.4457 5.4463 5.5785 5.5789 5.6800 5.6810 5.7761 5.7774 6.7074 6.7082 6.7498 6.7506 7.0865 7.0897 7.1356 7.1410 7.7107 7.7113 7.7408 7.7433 10.2148 10.2152 10.3502 10.3503 10.5959 10.5984 10.6513 10.6538 12.0480 12.0513 12.0562 12.0598 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 ( 6684 PWs) bands (ev): -3.7988 -3.7987 -3.7975 -3.7975 -2.7450 -2.7449 -2.7409 -2.7408 -1.3535 -1.3533 -1.3286 -1.3286 -0.8922 -0.8910 -0.8764 -0.8755 -0.5056 -0.5042 -0.4826 -0.4813 0.8458 0.8462 0.8742 0.8744 2.5968 2.5971 2.6145 2.6150 3.0111 3.0113 3.0766 3.0768 3.6289 3.6296 3.6311 3.6322 3.8840 3.8846 4.4510 4.4513 4.5833 4.5849 4.8748 4.8753 4.9469 4.9473 5.0737 5.0738 5.5465 5.5482 5.7194 5.7198 6.1586 6.1591 6.3072 6.3079 6.9899 6.9927 7.1852 7.1856 7.5420 7.5433 7.5965 7.5968 9.7325 9.7330 10.0388 10.0394 10.2165 10.2181 10.6165 10.6174 12.1692 12.1712 12.1778 12.1799 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 0.0504 ( 6696 PWs) bands (ev): -3.7987 -3.7987 -3.7975 -3.7975 -2.7443 -2.7442 -2.7415 -2.7415 -1.3477 -1.3475 -1.3349 -1.3348 -0.8881 -0.8869 -0.8802 -0.8792 -0.4999 -0.4985 -0.4883 -0.4870 0.8527 0.8530 0.8673 0.8676 2.5990 2.5994 2.6080 2.6084 3.0316 3.0316 3.0645 3.0647 3.6241 3.6245 3.6255 3.6260 3.9657 3.9658 4.1973 4.1974 4.7440 4.7455 4.8932 4.8945 5.0667 5.0674 5.1272 5.1282 5.4398 5.4412 5.5406 5.5411 6.2348 6.2353 6.3164 6.3170 7.1298 7.1325 7.2273 7.2287 7.4590 7.4594 7.4958 7.4965 9.8444 9.8446 10.0233 10.0240 10.2537 10.2554 10.4772 10.4782 12.1800 12.1813 12.1826 12.1838 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 8.7422 ev ! total energy = -162.28075007 Ry Harris-Foulkes estimate = -162.28075007 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 33.36398092 Ry hartree contribution = 21.72676342 Ry xc contribution = -71.07298795 Ry ewald contribution = -146.29837178 Ry smearing contrib. (-TS) = -0.00013468 Ry convergence has been achieved in 17 iterations Writing output data file Al4SiC4.save init_run : 10.59s CPU 5.60s WALL ( 1 calls) electrons : 298.04s CPU 181.16s WALL ( 1 calls) Called by init_run: wfcinit : 9.21s CPU 4.81s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 236.14s CPU 148.28s WALL ( 17 calls) sum_band : 51.50s CPU 27.31s WALL ( 17 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 18 calls) v_h : 0.03s CPU 0.02s WALL ( 18 calls) v_xc : 0.31s CPU 0.16s WALL ( 18 calls) newd : 9.70s CPU 5.20s WALL ( 18 calls) mix_rho : 0.32s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.28s WALL ( 700 calls) cegterg : 228.62s CPU 144.35s WALL ( 340 calls) Called by sum_band: sum_band:bec : 13.50s CPU 6.88s WALL ( 340 calls) addusdens : 2.10s CPU 1.38s WALL ( 17 calls) Called by *egterg: h_psi : 149.60s CPU 87.57s WALL ( 1492 calls) s_psi : 12.71s CPU 7.19s WALL ( 1492 calls) g_psi : 0.06s CPU 0.05s WALL ( 1132 calls) cdiaghg : 54.79s CPU 41.08s WALL ( 1472 calls) cegterg:over : 6.54s CPU 4.55s WALL ( 1132 calls) cegterg:upda : 4.00s CPU 2.43s WALL ( 1132 calls) cegterg:last : 1.31s CPU 1.17s WALL ( 380 calls) cdiaghg:chol : 2.21s CPU 1.56s WALL ( 1472 calls) cdiaghg:inve : 1.28s CPU 1.04s WALL ( 1472 calls) cdiaghg:para : 3.63s CPU 2.79s WALL ( 2944 calls) Called by h_psi: h_psi:vloc : 118.24s CPU 69.71s WALL ( 1492 calls) h_psi:vnl : 31.24s CPU 17.80s WALL ( 1492 calls) add_vuspsi : 17.01s CPU 9.62s WALL ( 1492 calls) General routines calbec : 20.65s CPU 11.46s WALL ( 1832 calls) fft : 1.45s CPU 0.73s WALL ( 542 calls) ffts : 0.20s CPU 0.12s WALL ( 140 calls) fftw : 142.64s CPU 82.60s WALL ( 332428 calls) interpolate : 0.48s CPU 0.25s WALL ( 140 calls) Parallel routines fft_scatter : 113.26s CPU 64.66s WALL ( 333110 calls) PWSCF : 5m16.22s CPU 3m16.00s WALL This run was terminated on: 23: 0:47 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=