Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:16:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 26 7 2232 1212 185 Max 39 27 8 2241 1235 192 Sum 1849 1253 351 107291 58707 8991 bravais-lattice index = 14 lattice parameter (alat) = 7.6439 a.u. unit-cell volume = 1489.9878 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.643942 celldm(2)= 1.515698 celldm(3)= 2.200989 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.515698 0.000000 ) a(3) = ( 0.000000 0.000000 2.200989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659762 -0.000000 ) b(3) = ( 0.000000 0.000000 0.454341 ) PseudoPot. # 1 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7578492 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1004944 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7578492 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1004944 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7578492 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1004944 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7578492 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1004944 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1514471), wk = 0.0238095 k( 3) = ( 0.0000000 0.1649405 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1649405 0.1514471), wk = 0.0476190 k( 5) = ( 0.0000000 -0.3298809 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.3298809 0.1514471), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1514471), wk = 0.0476190 k( 9) = ( 0.1428571 0.1649405 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1649405 0.1514471), wk = 0.0952381 k( 11) = ( 0.1428571 -0.3298809 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.3298809 0.1514471), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1514471), wk = 0.0476190 k( 15) = ( 0.2857143 0.1649405 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1649405 0.1514471), wk = 0.0952381 k( 17) = ( 0.2857143 -0.3298809 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.3298809 0.1514471), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1514471), wk = 0.0476190 k( 21) = ( 0.4285714 0.1649405 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1649405 0.1514471), wk = 0.0952381 k( 23) = ( 0.4285714 -0.3298809 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.3298809 0.1514471), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 107291 G-vectors FFT dimensions: ( 40, 60, 90) Smooth grid: 58707 G-vectors FFT dimensions: ( 36, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 320, 68) NL pseudopotentials 0.47 Mb ( 160, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2237) G-vector shells 0.01 Mb ( 1096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 320, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.96740, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 43.0 secs per-process dynamical memory: 41.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.9 total cpu time spent up to now is 71.8 secs total energy = -321.93821257 Ry Harris-Foulkes estimate = -322.03656921 Ry estimated scf accuracy < 0.30049212 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.6 total cpu time spent up to now is 83.4 secs total energy = -321.97483334 Ry Harris-Foulkes estimate = -321.97805830 Ry estimated scf accuracy < 0.03643202 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-05, avg # of iterations = 6.3 total cpu time spent up to now is 99.4 secs total energy = -321.97673566 Ry Harris-Foulkes estimate = -321.97743979 Ry estimated scf accuracy < 0.01234094 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 1.9 total cpu time spent up to now is 109.0 secs total energy = -321.97737799 Ry Harris-Foulkes estimate = -321.97731473 Ry estimated scf accuracy < 0.00044842 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.01E-07, avg # of iterations = 7.0 total cpu time spent up to now is 127.4 secs total energy = -321.97744497 Ry Harris-Foulkes estimate = -321.97748880 Ry estimated scf accuracy < 0.00010172 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 139.2 secs total energy = -321.97746605 Ry Harris-Foulkes estimate = -321.97747949 Ry estimated scf accuracy < 0.00003243 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 149.6 secs total energy = -321.97746899 Ry Harris-Foulkes estimate = -321.97746966 Ry estimated scf accuracy < 0.00000282 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.2 total cpu time spent up to now is 162.0 secs total energy = -321.97746966 Ry Harris-Foulkes estimate = -321.97746968 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 2.3 total cpu time spent up to now is 172.9 secs total energy = -321.97746969 Ry Harris-Foulkes estimate = -321.97746969 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.8 total cpu time spent up to now is 183.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7331 PWs) bands (ev): -27.6536 -27.6536 -27.6411 -27.6411 -27.6162 -27.6162 -27.6063 -27.6063 -10.5550 -10.5550 -10.5227 -10.5227 -10.4512 -10.4512 -10.3690 -10.3690 -9.4972 -9.4972 -9.4653 -9.4653 -9.3975 -9.3975 -9.3291 -9.3291 -9.2837 -9.2837 -9.2557 -9.2557 -9.1787 -9.1787 -9.1652 -9.1652 -1.8903 -1.8903 -1.3843 -1.3843 2.7873 2.7873 2.9803 2.9803 4.1951 4.1951 5.5111 5.5111 5.7514 5.7514 5.8399 5.8399 6.0760 6.0760 6.1463 6.1463 7.0734 7.0734 7.4937 7.4937 8.6586 8.6586 8.7997 8.7997 9.7434 9.7434 9.8282 9.8282 9.8760 9.8760 9.9804 9.9804 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 k = 0.0000 0.0000 0.1514 ( 7344 PWs) bands (ev): -27.6511 -27.6511 -27.6450 -27.6450 -27.6130 -27.6130 -27.6082 -27.6082 -10.5500 -10.5500 -10.5355 -10.5355 -10.4258 -10.4258 -10.3863 -10.3863 -9.4927 -9.4927 -9.4787 -9.4787 -9.3696 -9.3696 -9.3352 -9.3352 -9.2821 -9.2821 -9.2697 -9.2697 -9.1764 -9.1764 -9.1696 -9.1696 -1.7686 -1.7686 -1.5161 -1.5161 2.8075 2.8075 2.8999 2.8999 4.4332 4.4332 5.0003 5.0003 5.8292 5.8292 5.9914 5.9914 6.2455 6.2455 6.3951 6.3951 7.0513 7.0513 7.4686 7.4686 8.4270 8.4270 8.5868 8.5868 9.2397 9.2397 9.2939 9.2939 9.9677 9.9677 9.9832 9.9832 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 k = 0.0000 0.1649-0.0000 ( 7326 PWs) bands (ev): -27.6482 -27.6482 -27.6360 -27.6360 -27.6217 -27.6217 -27.6114 -27.6114 -10.5390 -10.5390 -10.5050 -10.5050 -10.4643 -10.4643 -10.3934 -10.3934 -9.4761 -9.4761 -9.4457 -9.4457 -9.4062 -9.4062 -9.3297 -9.3297 -9.2743 -9.2743 -9.2629 -9.2629 -9.2015 -9.2015 -9.1862 -9.1862 -1.7689 -1.7689 -1.4118 -1.4118 2.7081 2.7081 2.8420 2.8420 4.2026 4.2026 5.3762 5.3762 5.7705 5.7705 6.0025 6.0025 6.2162 6.2162 6.7135 6.7135 7.0160 7.0160 7.7054 7.7054 8.3207 8.3207 8.7115 8.7115 8.8500 8.8500 9.3724 9.3724 10.0790 10.0790 10.1032 10.1033 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 0.9999 0.9999 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 0.1649 0.1514 ( 7319 PWs) bands (ev): -27.6459 -27.6459 -27.6402 -27.6402 -27.6180 -27.6180 -27.6133 -27.6133 -10.5333 -10.5333 -10.5182 -10.5182 -10.4418 -10.4418 -10.4082 -10.4082 -9.4712 -9.4712 -9.4573 -9.4573 -9.3817 -9.3817 -9.3432 -9.3432 -9.2757 -9.2757 -9.2697 -9.2697 -9.1965 -9.1965 -9.1885 -9.1885 -1.6780 -1.6780 -1.4991 -1.4991 2.6641 2.6641 2.7365 2.7365 4.5561 4.5561 5.1756 5.1756 5.8294 5.8294 5.9457 5.9457 6.4119 6.4119 6.7104 6.7104 6.9672 6.9672 7.4963 7.4963 8.2487 8.2487 8.5044 8.5044 8.9206 8.9206 9.6952 9.6952 9.9884 9.9884 10.0817 10.0817 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 k = 0.0000-0.3299 0.0000 ( 7312 PWs) bands (ev): -27.6349 -27.6349 -27.6349 -27.6349 -27.6237 -27.6237 -27.6237 -27.6237 -10.5034 -10.5034 -10.5034 -10.5034 -10.4493 -10.4493 -10.4493 -10.4493 -9.4436 -9.4436 -9.4436 -9.4436 -9.3719 -9.3719 -9.3719 -9.3719 -9.2588 -9.2588 -9.2588 -9.2588 -9.2220 -9.2220 -9.2220 -9.2220 -1.5416 -1.5416 -1.5416 -1.5416 2.6403 2.6403 2.6403 2.6403 4.7765 4.7765 4.7765 4.7765 5.8598 5.8598 5.8598 5.8598 6.7357 6.7357 6.7357 6.7357 7.7398 7.7398 7.7398 7.7398 8.2361 8.2361 8.2361 8.2361 8.6256 8.6256 8.6256 8.6256 10.1145 10.1145 10.1145 10.1145 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 0.9986 0.9986 0.9986 0.9986 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 = 0.0000-0.3299 0.1514 ( 7334 PWs) bands (ev): -27.6349 -27.6349 -27.6349 -27.6349 -27.6238 -27.6238 -27.6238 -27.6238 -10.4985 -10.4985 -10.4985 -10.4985 -10.4541 -10.4541 -10.4541 -10.4541 -9.4351 -9.4351 -9.4351 -9.4351 -9.3820 -9.3820 -9.3820 -9.3820 -9.2619 -9.2619 -9.2619 -9.2619 -9.2178 -9.2178 -9.2178 -9.2178 -1.5329 -1.5329 -1.5329 -1.5329 2.5493 2.5493 2.5493 2.5493 5.0502 5.0502 5.0502 5.0502 5.8655 5.8655 5.8655 5.8655 6.5513 6.5513 6.5513 6.5513 7.4168 7.4168 7.4168 7.4168 8.1678 8.1678 8.1678 8.1678 9.2250 9.2250 9.2250 9.2250 9.9807 9.9807 9.9807 9.9807 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 k = 0.1429-0.0000-0.0000 ( 7340 PWs) bands (ev): -27.6493 -27.6493 -27.6379 -27.6379 -27.6154 -27.6154 -27.6066 -27.6066 -10.5520 -10.5520 -10.5238 -10.5238 -10.4592 -10.4592 -10.3858 -10.3858 -9.4849 -9.4849 -9.4658 -9.4658 -9.3999 -9.3999 -9.3423 -9.3423 -9.3081 -9.3081 -9.2639 -9.2639 -9.2032 -9.2032 -9.2010 -9.2010 -1.7028 -1.7028 -1.2429 -1.2429 2.7153 2.7153 2.7649 2.7649 4.3637 4.3637 5.0873 5.0873 5.2003 5.2003 5.6986 5.6986 5.8824 5.8824 6.3012 6.3012 6.9812 6.9812 8.4011 8.4011 8.4471 8.4471 8.9710 8.9710 9.0747 9.0747 9.5680 9.5680 9.8219 9.8219 9.8770 9.8770 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 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 = 0.1429-0.0000 0.1514 ( 7341 PWs) bands (ev): -27.6470 -27.6470 -27.6414 -27.6414 -27.6126 -27.6126 -27.6083 -27.6083 -10.5477 -10.5477 -10.5350 -10.5350 -10.4366 -10.4366 -10.4013 -10.4013 -9.4867 -9.4867 -9.4707 -9.4707 -9.3779 -9.3779 -9.3454 -9.3454 -9.3040 -9.3040 -9.2820 -9.2820 -9.2040 -9.2040 -9.1995 -9.1995 -1.5922 -1.5922 -1.3627 -1.3627 2.7177 2.7177 2.7436 2.7436 4.5691 4.5691 4.9465 4.9465 5.1579 5.1579 5.3089 5.3089 6.3049 6.3049 6.4818 6.4818 7.0889 7.0889 7.6701 7.6701 8.9679 8.9679 8.9757 8.9757 9.1899 9.1899 9.4180 9.4180 9.4238 9.4238 9.8588 9.8588 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 k = 0.1429 0.1649-0.0000 ( 7348 PWs) bands (ev): -27.6444 -27.6444 -27.6334 -27.6334 -27.6204 -27.6204 -27.6112 -27.6112 -10.5385 -10.5385 -10.5081 -10.5081 -10.4721 -10.4721 -10.4085 -10.4085 -9.4742 -9.4742 -9.4522 -9.4522 -9.4027 -9.4027 -9.3385 -9.3385 -9.2967 -9.2967 -9.2830 -9.2830 -9.2174 -9.2174 -9.2088 -9.2088 -1.5900 -1.5900 -1.2645 -1.2645 2.6540 2.6540 2.6996 2.6996 4.4105 4.4105 5.0013 5.0013 5.0176 5.0176 5.5172 5.5172 6.3720 6.3720 6.7038 6.7038 7.0764 7.0764 8.2761 8.2761 8.3629 8.3629 8.5661 8.5661 9.0975 9.0975 9.4438 9.4438 9.7390 9.7390 10.1592 10.1592 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 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 = 0.1429 0.1649 0.1514 ( 7326 PWs) bands (ev): -27.6423 -27.6423 -27.6371 -27.6371 -27.6171 -27.6171 -27.6129 -27.6129 -10.5335 -10.5335 -10.5201 -10.5201 -10.4517 -10.4517 -10.4216 -10.4216 -9.4729 -9.4729 -9.4569 -9.4569 -9.3842 -9.3842 -9.3486 -9.3486 -9.2979 -9.2979 -9.2895 -9.2895 -9.2151 -9.2151 -9.2093 -9.2093 -1.5076 -1.5076 -1.3447 -1.3447 2.6285 2.6285 2.6569 2.6569 4.5441 4.5441 4.7936 4.7936 5.1922 5.1922 5.5293 5.5293 6.5077 6.5077 6.6919 6.6919 7.0984 7.0984 7.6140 7.6140 8.6808 8.6808 8.8946 8.8946 9.2232 9.2232 9.3916 9.3916 9.6435 9.6435 9.7410 9.7410 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 k = 0.1429-0.3299 0.0000 ( 7330 PWs) bands (ev): -27.6324 -27.6324 -27.6324 -27.6324 -27.6223 -27.6223 -27.6223 -27.6223 -10.5084 -10.5084 -10.5057 -10.5057 -10.4605 -10.4605 -10.4589 -10.4589 -9.4685 -9.4685 -9.4329 -9.4329 -9.3908 -9.3908 -9.3579 -9.3579 -9.2897 -9.2897 -9.2820 -9.2820 -9.2310 -9.2310 -9.2254 -9.2254 -1.3808 -1.3808 -1.3789 -1.3789 2.5892 2.5892 2.5911 2.5911 4.8414 4.8414 4.8482 4.8482 5.0460 5.0460 5.0577 5.0577 6.7260 6.7260 6.7310 6.7310 7.7065 7.7065 7.7086 7.7086 8.3696 8.3696 8.3744 8.3744 9.4515 9.4515 9.4527 9.4527 9.7852 9.7853 9.7970 9.7970 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 0.9999 0.9999 0.9999 0.9999 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 = 0.1429-0.3299 0.1514 ( 7320 PWs) bands (ev): -27.6323 -27.6323 -27.6323 -27.6323 -27.6224 -27.6224 -27.6224 -27.6224 -10.5039 -10.5039 -10.5023 -10.5023 -10.4640 -10.4640 -10.4630 -10.4630 -9.4579 -9.4579 -9.4388 -9.4388 -9.3859 -9.3859 -9.3680 -9.3680 -9.2901 -9.2901 -9.2869 -9.2869 -9.2269 -9.2269 -9.2244 -9.2244 -1.3735 -1.3735 -1.3726 -1.3726 2.5409 2.5409 2.5418 2.5418 4.6843 4.6843 4.6852 4.6852 5.4409 5.4409 5.4460 5.4460 6.5838 6.5838 6.5888 6.5888 7.4316 7.4316 7.4325 7.4325 8.7295 8.7295 8.7321 8.7321 9.3421 9.3421 9.3482 9.3482 9.7092 9.7092 9.7125 9.7125 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 k = 0.2857-0.0000-0.0000 ( 7366 PWs) bands (ev): -27.6383 -27.6383 -27.6300 -27.6300 -27.6144 -27.6144 -27.6087 -27.6087 -10.5427 -10.5427 -10.5265 -10.5265 -10.4817 -10.4817 -10.4299 -10.4299 -9.4743 -9.4743 -9.4507 -9.4507 -9.4082 -9.4082 -9.3606 -9.3606 -9.3507 -9.3507 -9.3037 -9.3037 -9.2711 -9.2711 -9.2498 -9.2498 -1.1560 -1.1560 -0.8184 -0.8184 1.9359 1.9359 2.0445 2.0445 4.5842 4.5842 4.7023 4.7023 5.1344 5.1344 5.9973 5.9973 6.0985 6.0985 6.2420 6.2420 6.9929 6.9929 7.4998 7.4998 7.8241 7.8241 8.2350 8.2350 8.9683 8.9683 9.0885 9.0885 10.1537 10.1538 10.3090 10.3090 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 0.5890 0.5890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1514 ( 7348 PWs) bands (ev): -27.6366 -27.6366 -27.6326 -27.6326 -27.6125 -27.6125 -27.6098 -27.6098 -10.5404 -10.5404 -10.5333 -10.5333 -10.4661 -10.4661 -10.4410 -10.4410 -9.4797 -9.4797 -9.4496 -9.4496 -9.3924 -9.3924 -9.3673 -9.3673 -9.3420 -9.3420 -9.3230 -9.3230 -9.2661 -9.2661 -9.2493 -9.2493 -1.0750 -1.0750 -0.9065 -0.9065 1.9656 1.9656 2.0201 2.0201 4.5972 4.5972 4.6697 4.6697 5.2438 5.2438 5.6268 5.6268 6.2894 6.2894 6.3082 6.3082 7.1009 7.1009 7.3391 7.3391 8.0204 8.0204 8.1956 8.1956 8.9882 8.9882 9.0253 9.0253 10.1121 10.1121 10.6174 10.6176 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 k = 0.2857 0.1649-0.0000 ( 7357 PWs) bands (ev): -27.6348 -27.6348 -27.6269 -27.6269 -27.6179 -27.6179 -27.6118 -27.6118 -10.5360 -10.5360 -10.5167 -10.5167 -10.4926 -10.4926 -10.4481 -10.4481 -9.4845 -9.4845 -9.4596 -9.4596 -9.3904 -9.3904 -9.3582 -9.3582 -9.3485 -9.3485 -9.3288 -9.3288 -9.2537 -9.2537 -9.2382 -9.2382 -1.0657 -1.0657 -0.8245 -0.8245 1.9735 1.9735 2.0419 2.0419 4.4203 4.4203 4.5966 4.5966 4.9654 4.9654 5.8217 5.8217 6.3271 6.3271 6.4506 6.4506 7.1310 7.1310 7.5418 7.5418 7.9655 7.9655 8.2129 8.2129 9.2199 9.2199 9.4060 9.4060 9.5069 9.5069 10.2144 10.2144 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 k = 0.2857 0.1649 0.1514 ( 7342 PWs) bands (ev): -27.6333 -27.6333 -27.6295 -27.6295 -27.6157 -27.6157 -27.6129 -27.6129 -10.5332 -10.5332 -10.5248 -10.5248 -10.4782 -10.4782 -10.4572 -10.4572 -9.4832 -9.4832 -9.4595 -9.4595 -9.3889 -9.3889 -9.3660 -9.3660 -9.3413 -9.3413 -9.3284 -9.3284 -9.2539 -9.2539 -9.2409 -9.2409 -1.0059 -1.0059 -0.8852 -0.8852 1.9916 1.9916 2.0261 2.0261 4.3365 4.3365 4.4473 4.4473 5.3211 5.3211 5.7493 5.7493 6.3454 6.3454 6.4341 6.4341 7.1960 7.1960 7.3949 7.3949 8.0915 8.0915 8.2515 8.2515 8.9097 8.9097 9.0026 9.0026 10.1871 10.1871 10.3227 10.3227 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 k = 0.2857-0.3299 0.0000 ( 7348 PWs) bands (ev): -27.6264 -27.6264 -27.6264 -27.6264 -27.6193 -27.6193 -27.6193 -27.6193 -10.5187 -10.5187 -10.5148 -10.5148 -10.4874 -10.4874 -10.4850 -10.4850 -9.4912 -9.4912 -9.4612 -9.4612 -9.3849 -9.3849 -9.3834 -9.3834 -9.3487 -9.3487 -9.3020 -9.3020 -9.2498 -9.2498 -9.2335 -9.2335 -0.9030 -0.9030 -0.8997 -0.8997 2.0169 2.0169 2.0223 2.0223 4.3212 4.3212 4.3294 4.3294 5.3772 5.3772 5.3911 5.3911 6.4231 6.4231 6.4304 6.4304 7.4133 7.4133 7.4171 7.4171 8.2173 8.2173 8.2261 8.2261 9.4868 9.4868 9.4887 9.4887 9.6221 9.6221 9.6244 9.6244 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 k = 0.2857-0.3299 0.1514 ( 7372 PWs) bands (ev): -27.6263 -27.6263 -27.6263 -27.6263 -27.6194 -27.6194 -27.6194 -27.6194 -10.5161 -10.5161 -10.5139 -10.5139 -10.4887 -10.4887 -10.4873 -10.4873 -9.4824 -9.4824 -9.4666 -9.4666 -9.3926 -9.3926 -9.3901 -9.3901 -9.3288 -9.3288 -9.3073 -9.3073 -9.2478 -9.2478 -9.2391 -9.2391 -0.8994 -0.8994 -0.8977 -0.8977 2.0173 2.0173 2.0200 2.0200 4.2057 4.2057 4.2091 4.2091 5.6637 5.6637 5.6740 5.6740 6.3196 6.3196 6.3290 6.3290 7.3561 7.3561 7.3567 7.3567 8.1817 8.1817 8.1862 8.1862 9.2025 9.2025 9.2059 9.2059 9.9728 9.9728 9.9736 9.9736 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 k = 0.4286-0.0000-0.0000 ( 7342 PWs) bands (ev): -27.6252 -27.6252 -27.6214 -27.6214 -27.6159 -27.6159 -27.6146 -27.6146 -10.5248 -10.5248 -10.5222 -10.5222 -10.5088 -10.5088 -10.4827 -10.4827 -9.4665 -9.4665 -9.4428 -9.4428 -9.4196 -9.4196 -9.3810 -9.3810 -9.3641 -9.3641 -9.3378 -9.3378 -9.3082 -9.3082 -9.2933 -9.2933 -0.2878 -0.2878 -0.1148 -0.1148 0.8401 0.8401 0.8420 0.8420 5.0567 5.0567 5.0880 5.0880 5.6605 5.6605 5.8521 5.8521 5.8766 5.8766 6.2590 6.2590 6.7155 6.7155 6.7422 6.7422 7.6783 7.6783 8.0918 8.0918 8.3839 8.3839 8.4989 8.4989 10.4580 10.4580 10.6204 10.6204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1514 ( 7355 PWs) bands (ev): -27.6244 -27.6244 -27.6225 -27.6225 -27.6154 -27.6154 -27.6148 -27.6148 -10.5252 -10.5252 -10.5234 -10.5234 -10.5015 -10.5015 -10.4885 -10.4885 -9.4665 -9.4665 -9.4368 -9.4368 -9.4231 -9.4231 -9.3912 -9.3912 -9.3615 -9.3615 -9.3292 -9.3292 -9.3133 -9.3133 -9.2914 -9.2914 -0.2465 -0.2465 -0.1601 -0.1601 0.8404 0.8404 0.8421 0.8421 5.0641 5.0641 5.0841 5.0841 5.7119 5.7119 5.8155 5.8155 5.9600 5.9600 6.1416 6.1416 6.7089 6.7089 6.7228 6.7228 7.8170 7.8170 8.0127 8.0127 8.3567 8.3567 8.4174 8.4174 10.4519 10.4519 10.9361 10.9361 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 0.7064 0.7064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1649-0.0000 ( 7345 PWs) bands (ev): -27.6239 -27.6239 -27.6204 -27.6204 -27.6173 -27.6173 -27.6155 -27.6155 -10.5249 -10.5249 -10.5236 -10.5236 -10.5141 -10.5141 -10.4938 -10.4938 -9.4973 -9.4973 -9.4574 -9.4574 -9.4140 -9.4140 -9.3903 -9.3903 -9.3688 -9.3688 -9.3311 -9.3311 -9.2842 -9.2842 -9.2533 -9.2533 -0.2292 -0.2292 -0.1023 -0.1023 0.8773 0.8773 0.8857 0.8857 4.7683 4.7683 4.8642 4.8642 5.5166 5.5166 5.7086 5.7086 6.1266 6.1266 6.1956 6.1956 6.7667 6.7667 6.8164 6.8164 8.1461 8.1461 8.2545 8.2545 8.6746 8.6746 8.8520 8.8520 10.0478 10.0478 10.3626 10.3629 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 k = 0.4286 0.1649 0.1514 ( 7355 PWs) bands (ev): -27.6231 -27.6231 -27.6215 -27.6215 -27.6166 -27.6166 -27.6158 -27.6158 -10.5254 -10.5254 -10.5246 -10.5246 -10.5082 -10.5082 -10.4983 -10.4983 -9.4917 -9.4917 -9.4565 -9.4565 -9.4243 -9.4243 -9.4088 -9.4088 -9.3430 -9.3430 -9.3227 -9.3227 -9.2895 -9.2895 -9.2596 -9.2596 -0.1970 -0.1970 -0.1334 -0.1334 0.8738 0.8738 0.8787 0.8787 4.8114 4.8114 4.8899 4.8899 5.5356 5.5356 5.6779 5.6779 6.1327 6.1327 6.1974 6.1974 6.7456 6.7456 6.7852 6.7852 8.1281 8.1281 8.2242 8.2242 8.5305 8.5305 8.5990 8.5990 10.3833 10.3833 10.5387 10.5388 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 k = 0.4286-0.3299-0.0000 ( 7346 PWs) bands (ev): -27.6206 -27.6206 -27.6206 -27.6206 -27.6179 -27.6179 -27.6179 -27.6179 -10.5255 -10.5255 -10.5221 -10.5221 -10.5146 -10.5146 -10.5119 -10.5119 -9.4981 -9.4981 -9.4875 -9.4875 -9.4228 -9.4228 -9.4175 -9.4175 -9.3421 -9.3421 -9.3175 -9.3175 -9.2515 -9.2515 -9.2424 -9.2424 -0.1309 -0.1309 -0.1266 -0.1266 0.9198 0.9198 0.9248 0.9248 4.6057 4.6057 4.6095 4.6095 5.5003 5.5003 5.5017 5.5017 6.2056 6.2056 6.2130 6.2130 6.8577 6.8577 6.8655 6.8655 8.5332 8.5332 8.5435 8.5435 9.3032 9.3032 9.3043 9.3043 9.5258 9.5258 9.5300 9.5300 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 k = 0.4286-0.3299 0.1514 ( 7370 PWs) bands (ev): -27.6205 -27.6205 -27.6205 -27.6205 -27.6180 -27.6180 -27.6180 -27.6180 -10.5244 -10.5244 -10.5225 -10.5225 -10.5146 -10.5146 -10.5130 -10.5130 -9.4907 -9.4907 -9.4844 -9.4844 -9.4335 -9.4335 -9.4333 -9.4333 -9.3189 -9.3189 -9.3055 -9.3055 -9.2599 -9.2599 -9.2528 -9.2528 -0.1267 -0.1267 -0.1245 -0.1245 0.9104 0.9104 0.9129 0.9129 4.6548 4.6548 4.6570 4.6570 5.4959 5.4959 5.4980 5.4980 6.2214 6.2214 6.2235 6.2235 6.8373 6.8373 6.8411 6.8411 8.3268 8.3268 8.3350 8.3350 8.7772 8.7772 8.7831 8.7831 10.1771 10.1771 10.1788 10.1788 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 the Fermi energy is 7.8290 ev ! total energy = -321.97746971 Ry Harris-Foulkes estimate = -321.97746970 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.32428079 Ry hartree contribution = 46.79232924 Ry xc contribution = -93.19902401 Ry ewald contribution = -218.24640348 Ry smearing contrib. (-TS) = -0.00009067 Ry convergence has been achieved in 10 iterations Writing output data file SrSi.save init_run : 9.38s CPU 20.79s WALL ( 1 calls) electrons : 137.25s CPU 141.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 5.69s WALL ( 1 calls) potinit : 0.38s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 117.01s CPU 119.43s WALL ( 11 calls) sum_band : 15.78s CPU 16.13s WALL ( 11 calls) v_of_rho : 0.15s CPU 1.16s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.13s CPU 0.76s WALL ( 11 calls) newd : 4.13s CPU 4.25s WALL ( 11 calls) mix_rho : 0.63s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.33s WALL ( 552 calls) cegterg : 111.88s CPU 114.04s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.68s WALL ( 264 calls) addusdens : 1.32s CPU 1.36s WALL ( 11 calls) Called by *egterg: h_psi : 59.50s CPU 60.82s WALL ( 1240 calls) s_psi : 7.46s CPU 7.47s WALL ( 1240 calls) g_psi : 0.13s CPU 0.12s WALL ( 952 calls) cdiaghg : 29.16s CPU 28.98s WALL ( 1192 calls) cegterg:over : 8.38s CPU 8.13s WALL ( 952 calls) cegterg:upda : 2.25s CPU 2.62s WALL ( 952 calls) cegterg:last : 1.08s CPU 1.17s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 44.60s CPU 45.39s WALL ( 1240 calls) h_psi:vnl : 14.78s CPU 15.25s WALL ( 1240 calls) add_vuspsi : 5.62s CPU 6.04s WALL ( 1240 calls) General routines calbec : 12.41s CPU 12.41s WALL ( 1504 calls) fft : 0.62s CPU 1.86s WALL ( 335 calls) ffts : 0.08s CPU 0.23s WALL ( 88 calls) fftw : 51.05s CPU 51.58s WALL ( 221988 calls) interpolate : 0.23s CPU 0.38s WALL ( 88 calls) Parallel routines fft_scatter : 32.62s CPU 33.58s WALL ( 222411 calls) PWSCF : 2m35.02s CPU 3m17.47s WALL This run was terminated on: 15:20: 9 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=