Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:37: 6 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 36 processors 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 k-point group (pool) 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 37 31 9 1242 929 145 Max 38 32 10 1248 947 148 Sum 1361 1125 325 44829 33781 5299 bravais-lattice index = 14 lattice parameter (alat) = 7.2074 a.u. unit-cell volume = 801.7920 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 7.207415 celldm(2)= 1.479549 celldm(3)= 1.494232 celldm(4)= 0.248352 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 1.479549 0.000000 ) a(3) = ( 0.000000 0.371095 1.447417 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.675882 -0.173285 ) b(3) = ( 0.000000 0.000000 0.690886 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7397745 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7397745 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1381771), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2763543), wk = 0.0114286 k( 4) = ( 0.0000000 0.1351763 -0.0346571), wk = 0.0114286 k( 5) = ( 0.0000000 0.1351763 0.1035201), wk = 0.0114286 k( 6) = ( 0.0000000 0.1351763 0.2416972), wk = 0.0114286 k( 7) = ( 0.0000000 0.1351763 -0.3110114), wk = 0.0114286 k( 8) = ( 0.0000000 0.1351763 -0.1728342), wk = 0.0114286 k( 9) = ( 0.0000000 0.2703526 -0.0693142), wk = 0.0114286 k( 10) = ( 0.0000000 0.2703526 0.0688630), wk = 0.0114286 k( 11) = ( 0.0000000 0.2703526 0.2070401), wk = 0.0114286 k( 12) = ( 0.0000000 0.2703526 -0.3456685), wk = 0.0114286 k( 13) = ( 0.0000000 0.2703526 -0.2074913), wk = 0.0114286 k( 14) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0114286 k( 15) = ( 0.1428571 -0.0000000 0.1381771), wk = 0.0228571 k( 16) = ( 0.1428571 -0.0000000 0.2763543), wk = 0.0228571 k( 17) = ( 0.1428571 0.1351763 -0.0346571), wk = 0.0228571 k( 18) = ( 0.1428571 0.1351763 0.1035201), wk = 0.0228571 k( 19) = ( 0.1428571 0.1351763 0.2416972), wk = 0.0228571 k( 20) = ( 0.1428571 0.1351763 -0.3110114), wk = 0.0228571 k( 21) = ( 0.1428571 0.1351763 -0.1728342), wk = 0.0228571 k( 22) = ( 0.1428571 0.2703526 -0.0693142), wk = 0.0228571 k( 23) = ( 0.1428571 0.2703526 0.0688630), wk = 0.0228571 k( 24) = ( 0.1428571 0.2703526 0.2070401), wk = 0.0228571 k( 25) = ( 0.1428571 0.2703526 -0.3456685), wk = 0.0228571 k( 26) = ( 0.1428571 0.2703526 -0.2074913), wk = 0.0228571 k( 27) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0114286 k( 28) = ( 0.2857143 -0.0000000 0.1381771), wk = 0.0228571 k( 29) = ( 0.2857143 -0.0000000 0.2763543), wk = 0.0228571 k( 30) = ( 0.2857143 0.1351763 -0.0346571), wk = 0.0228571 k( 31) = ( 0.2857143 0.1351763 0.1035201), wk = 0.0228571 k( 32) = ( 0.2857143 0.1351763 0.2416972), wk = 0.0228571 k( 33) = ( 0.2857143 0.1351763 -0.3110114), wk = 0.0228571 k( 34) = ( 0.2857143 0.1351763 -0.1728342), wk = 0.0228571 k( 35) = ( 0.2857143 0.2703526 -0.0693142), wk = 0.0228571 k( 36) = ( 0.2857143 0.2703526 0.0688630), wk = 0.0228571 k( 37) = ( 0.2857143 0.2703526 0.2070401), wk = 0.0228571 k( 38) = ( 0.2857143 0.2703526 -0.3456685), wk = 0.0228571 k( 39) = ( 0.2857143 0.2703526 -0.2074913), wk = 0.0228571 k( 40) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0114286 k( 41) = ( 0.4285714 -0.0000000 0.1381771), wk = 0.0228571 k( 42) = ( 0.4285714 -0.0000000 0.2763543), wk = 0.0228571 k( 43) = ( 0.4285714 0.1351763 -0.0346571), wk = 0.0228571 k( 44) = ( 0.4285714 0.1351763 0.1035201), wk = 0.0228571 k( 45) = ( 0.4285714 0.1351763 0.2416972), wk = 0.0228571 k( 46) = ( 0.4285714 0.1351763 -0.3110114), wk = 0.0228571 k( 47) = ( 0.4285714 0.1351763 -0.1728342), wk = 0.0228571 k( 48) = ( 0.4285714 0.2703526 -0.0693142), wk = 0.0228571 k( 49) = ( 0.4285714 0.2703526 0.0688630), wk = 0.0228571 k( 50) = ( 0.4285714 0.2703526 0.2070401), wk = 0.0228571 k( 51) = ( 0.4285714 0.2703526 -0.3456685), wk = 0.0228571 k( 52) = ( 0.4285714 0.2703526 -0.2074913), wk = 0.0228571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0114286 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0114286 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0114286 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0114286 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0114286 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0114286 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0114286 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0114286 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0114286 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0114286 k( 14) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0114286 k( 15) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0228571 k( 16) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0228571 k( 17) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0228571 k( 18) = ( 0.1428571 0.2000000 0.2000000), wk = 0.0228571 k( 19) = ( 0.1428571 0.2000000 0.4000000), wk = 0.0228571 k( 20) = ( 0.1428571 0.2000000 -0.4000000), wk = 0.0228571 k( 21) = ( 0.1428571 0.2000000 -0.2000000), wk = 0.0228571 k( 22) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0228571 k( 23) = ( 0.1428571 0.4000000 0.2000000), wk = 0.0228571 k( 24) = ( 0.1428571 0.4000000 0.4000000), wk = 0.0228571 k( 25) = ( 0.1428571 0.4000000 -0.4000000), wk = 0.0228571 k( 26) = ( 0.1428571 0.4000000 -0.2000000), wk = 0.0228571 k( 27) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0114286 k( 28) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0228571 k( 29) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0228571 k( 30) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0228571 k( 31) = ( 0.2857143 0.2000000 0.2000000), wk = 0.0228571 k( 32) = ( 0.2857143 0.2000000 0.4000000), wk = 0.0228571 k( 33) = ( 0.2857143 0.2000000 -0.4000000), wk = 0.0228571 k( 34) = ( 0.2857143 0.2000000 -0.2000000), wk = 0.0228571 k( 35) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0228571 k( 36) = ( 0.2857143 0.4000000 0.2000000), wk = 0.0228571 k( 37) = ( 0.2857143 0.4000000 0.4000000), wk = 0.0228571 k( 38) = ( 0.2857143 0.4000000 -0.4000000), wk = 0.0228571 k( 39) = ( 0.2857143 0.4000000 -0.2000000), wk = 0.0228571 k( 40) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0114286 k( 41) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0228571 k( 42) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0228571 k( 43) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0228571 k( 44) = ( 0.4285714 0.2000000 0.2000000), wk = 0.0228571 k( 45) = ( 0.4285714 0.2000000 0.4000000), wk = 0.0228571 k( 46) = ( 0.4285714 0.2000000 -0.4000000), wk = 0.0228571 k( 47) = ( 0.4285714 0.2000000 -0.2000000), wk = 0.0228571 k( 48) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0228571 k( 49) = ( 0.4285714 0.4000000 0.2000000), wk = 0.0228571 k( 50) = ( 0.4285714 0.4000000 0.4000000), wk = 0.0228571 k( 51) = ( 0.4285714 0.4000000 -0.4000000), wk = 0.0228571 k( 52) = ( 0.4285714 0.4000000 -0.2000000), wk = 0.0228571 Dense grid: 44829 G-vectors FFT dimensions: ( 36, 54, 54) Smooth grid: 33781 G-vectors FFT dimensions: ( 32, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 246, 40) NL pseudopotentials 0.32 Mb ( 123, 168) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.01 Mb ( 1198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 246, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.21 Mb ( 168, 2, 40) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.99764, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 8.3 secs total energy = -63.92019895 Ry Harris-Foulkes estimate = -64.10041152 Ry estimated scf accuracy < 0.66640669 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11.4 secs total energy = -63.93145724 Ry Harris-Foulkes estimate = -63.93851222 Ry estimated scf accuracy < 0.02916072 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 5.2 total cpu time spent up to now is 16.8 secs total energy = -63.93397654 Ry Harris-Foulkes estimate = -63.93423923 Ry estimated scf accuracy < 0.00048085 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.50E-06, avg # of iterations = 5.2 total cpu time spent up to now is 23.1 secs total energy = -63.93423744 Ry Harris-Foulkes estimate = -63.93435048 Ry estimated scf accuracy < 0.00022169 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-07, avg # of iterations = 2.1 total cpu time spent up to now is 27.1 secs total energy = -63.93428321 Ry Harris-Foulkes estimate = -63.93428683 Ry estimated scf accuracy < 0.00000596 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 31.7 secs total energy = -63.93428512 Ry Harris-Foulkes estimate = -63.93428543 Ry estimated scf accuracy < 0.00000076 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs total energy = -63.93428526 Ry Harris-Foulkes estimate = -63.93428531 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4219 PWs) bands (ev): -8.2978 -8.2978 -4.4273 -4.4273 -4.0850 -4.0850 -3.8836 -3.8836 -3.2211 -3.2211 -1.6615 -1.6615 -1.5740 -1.5740 0.2979 0.2979 0.9913 0.9913 1.6104 1.6104 2.3650 2.3650 2.5053 2.5053 2.5296 2.5296 2.7243 2.7243 3.8184 3.8184 3.8389 3.8389 6.6300 6.6300 8.8278 8.8278 8.9309 8.9309 9.6914 9.6918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1382 ( 4224 PWs) bands (ev): -8.1175 -8.1175 -5.4933 -5.4933 -4.3391 -4.3391 -3.3614 -3.3614 -2.5170 -2.5170 -1.8806 -1.8806 -0.6256 -0.6256 0.3784 0.3784 0.5199 0.5199 1.7015 1.7015 1.9463 1.9463 2.4616 2.4616 2.7273 2.7273 2.7387 2.7387 3.4670 3.4670 3.5800 3.5800 7.3564 7.3564 8.2784 8.2784 8.8490 8.8490 9.0461 9.0461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2764 ( 4232 PWs) bands (ev): -7.5815 -7.5815 -6.6867 -6.6867 -4.4543 -4.4543 -3.0558 -3.0558 -2.5385 -2.5385 -1.0660 -1.0660 0.0814 0.0814 0.5987 0.5987 1.2566 1.2566 1.2923 1.2923 1.8349 1.8349 2.0963 2.0963 2.3509 2.3509 2.3727 2.3727 2.8290 2.8290 3.2493 3.2493 7.8567 7.8567 8.3162 8.3162 8.3893 8.3893 9.0101 9.0101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1352-0.0347 ( 4213 PWs) bands (ev): -8.1142 -8.1142 -5.4396 -5.4396 -4.4044 -4.4044 -3.2567 -3.2567 -2.9093 -2.9093 -1.5735 -1.5735 -0.5331 -0.5331 0.2687 0.2687 0.5717 0.5717 1.5894 1.5894 2.0673 2.0673 2.4642 2.4642 2.5483 2.5483 2.8314 2.8314 3.4524 3.4524 3.6273 3.6273 7.4490 7.4490 8.3952 8.3952 8.7410 8.7410 8.9009 8.9009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1352 0.1035 ( 4231 PWs) bands (ev): -8.0266 -8.0266 -4.9890 -4.9890 -4.9186 -4.9186 -4.2259 -4.2259 -2.2001 -2.2001 -2.0322 -2.0322 0.0911 0.0911 0.8493 0.8493 1.3360 1.3360 1.6892 1.6892 1.9186 1.9186 2.1419 2.1419 2.6213 2.6213 2.7608 2.7608 3.1436 3.1436 3.5747 3.5747 6.7879 6.7879 7.9536 7.9536 8.3186 8.3186 8.4105 8.4105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1352 0.2417 ( 4233 PWs) bands (ev): -7.5818 -7.5818 -6.2400 -6.2400 -5.0195 -5.0195 -4.0461 -4.0461 -2.1124 -2.1124 -0.3215 -0.3215 0.2336 0.2336 0.7913 0.7913 1.4882 1.4882 1.7946 1.7946 1.8539 1.8539 2.1620 2.1620 2.1797 2.1797 2.5122 2.5122 2.6740 2.6740 2.9440 2.9440 7.4684 7.4684 7.7223 7.7223 7.7915 7.7915 8.8021 8.8021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1352-0.3110 ( 4226 PWs) bands (ev): -7.2216 -7.2216 -6.7729 -6.7729 -5.4873 -5.4873 -2.9614 -2.9614 -1.8630 -1.8630 -0.6531 -0.6531 0.5947 0.5947 0.7172 0.7172 1.0655 1.0655 1.2914 1.2914 1.5584 1.5584 1.8737 1.8737 2.1514 2.1514 2.6133 2.6133 2.6308 2.6308 3.0519 3.0519 7.6448 7.6448 7.9959 7.9959 8.8848 8.8848 9.0121 9.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1352-0.1728 ( 4234 PWs) bands (ev): -7.8424 -7.8424 -5.6607 -5.6607 -5.6320 -5.6320 -2.3832 -2.3832 -1.3415 -1.3415 -1.2435 -1.2435 -0.9184 -0.9184 -0.6388 -0.6388 0.6403 0.6403 1.6443 1.6443 1.9858 1.9858 2.0753 2.0753 2.7166 2.7166 2.7466 2.7466 3.1379 3.1379 3.3129 3.3129 8.0677 8.0677 8.5446 8.5446 9.0153 9.0153 9.0803 9.0803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2704-0.0693 ( 4223 PWs) bands (ev): -7.5666 -7.5666 -6.6657 -6.6657 -4.2243 -4.2243 -3.7962 -3.7962 -2.1058 -2.1058 -1.0011 -1.0011 -0.0058 -0.0058 0.7276 0.7276 0.9959 0.9959 1.3338 1.3338 2.0488 2.0488 2.2835 2.2835 2.3340 2.3340 2.4668 2.4668 2.7513 2.7513 3.0536 3.0536 7.9100 7.9100 8.1403 8.1403 8.5241 8.5241 8.8970 8.8970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2704 0.0689 ( 4226 PWs) bands (ev): -7.5718 -7.5718 -6.2193 -6.2193 -4.9782 -4.9782 -4.1785 -4.1785 -2.1728 -2.1728 -0.3285 -0.3285 0.6522 0.6522 0.7759 0.7759 1.1717 1.1717 1.8844 1.8844 1.9006 1.9006 2.0865 2.0865 2.1903 2.1903 2.5927 2.5927 2.6235 2.6235 2.8867 2.8867 7.2477 7.2477 7.9916 7.9916 8.2466 8.2466 8.5130 8.5130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2704 0.2070 ( 4226 PWs) bands (ev): -7.2213 -7.2213 -5.9207 -5.9207 -5.4447 -5.4447 -5.4126 -5.4126 -0.4531 -0.4531 -0.3725 -0.3725 0.8737 0.8737 1.3060 1.3060 1.3296 1.3296 1.6994 1.6994 1.7676 1.7676 1.8322 1.8322 2.1397 2.1397 2.4175 2.4175 2.5094 2.5094 2.7695 2.7695 7.1825 7.1825 7.6594 7.6594 7.8292 7.8292 8.1512 8.1512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2704-0.3457 ( 4212 PWs) bands (ev): -6.5737 -6.5737 -6.5106 -6.5106 -6.4332 -6.4332 -4.3258 -4.3258 -0.4197 -0.4197 -0.1270 -0.1270 1.0769 1.0769 1.1637 1.1637 1.3176 1.3176 1.4716 1.4716 1.5704 1.5704 1.7997 1.7997 1.9171 1.9171 2.0270 2.0270 2.6339 2.6339 2.6639 2.6639 7.3647 7.3647 8.0758 8.0758 8.2108 8.2108 8.2799 8.2799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2704-0.2075 ( 4228 PWs) bands (ev): -7.2053 -7.2053 -6.7636 -6.7636 -5.4847 -5.4847 -3.1610 -3.1610 -1.7659 -1.7659 -0.3549 -0.3549 0.1163 0.1163 0.7347 0.7347 0.9824 0.9824 1.3541 1.3541 2.0242 2.0242 2.0304 2.0304 2.1676 2.1676 2.5790 2.5790 2.5942 2.5942 2.7671 2.7671 7.4931 7.4931 8.3747 8.3747 8.5622 8.5622 9.0692 9.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4239 PWs) bands (ev): -8.1091 -8.1091 -4.2927 -4.2927 -3.9806 -3.9806 -3.7186 -3.7186 -3.0472 -3.0472 -1.7130 -1.7130 -1.4373 -1.4373 -0.8134 -0.8134 1.1049 1.1049 1.7855 1.7855 1.7981 1.7981 1.9581 1.9581 1.9757 1.9757 2.8780 2.8780 3.4480 3.4480 3.5843 3.5843 6.7637 6.7637 9.1115 9.1115 9.4885 9.4885 9.8010 9.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1382 ( 4208 PWs) bands (ev): -7.9294 -7.9294 -5.3212 -5.3212 -4.2161 -4.2161 -3.2482 -3.2482 -2.3681 -2.3681 -1.7659 -1.7659 -1.0510 -1.0510 -0.2621 -0.2621 0.4843 0.4843 1.0705 1.0705 1.7550 1.7550 2.1715 2.1715 2.5756 2.5756 2.7805 2.7805 3.2518 3.2518 3.4051 3.4051 7.5535 7.5535 8.7136 8.7136 9.0800 9.0800 9.2559 9.2559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.2764 ( 4231 PWs) bands (ev): -7.3957 -7.3957 -6.5045 -6.5045 -4.3266 -4.3266 -2.8864 -2.8864 -2.4703 -2.4703 -0.9898 -0.9898 -0.6178 -0.6178 0.1480 0.1480 0.3133 0.3133 1.1499 1.1499 1.6625 1.6625 2.1861 2.1861 2.4320 2.4320 2.4850 2.4850 2.7306 2.7306 3.1996 3.1996 8.2261 8.2261 8.4051 8.4051 8.5804 8.5804 9.0601 9.0601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1352-0.0347 ( 4222 PWs) bands (ev): -7.9263 -7.9263 -5.2765 -5.2765 -4.2515 -4.2515 -3.1808 -3.1808 -2.7390 -2.7390 -1.4950 -1.4950 -1.0261 -1.0261 -0.1121 -0.1121 0.4208 0.4208 0.9470 0.9470 1.7401 1.7401 2.1936 2.1936 2.5464 2.5464 2.8319 2.8319 3.1713 3.1713 3.4981 3.4981 7.6228 7.6228 8.6680 8.6680 9.1486 9.1486 9.3106 9.3106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1352 0.1035 ( 4215 PWs) bands (ev): -7.8391 -7.8391 -4.8328 -4.8328 -4.7530 -4.7530 -4.0859 -4.0859 -2.0889 -2.0889 -1.9023 -1.9023 -0.9589 -0.9589 0.6118 0.6118 1.1768 1.1768 1.1941 1.1941 1.4994 1.4994 2.1146 2.1146 2.4702 2.4702 2.5413 2.5413 3.2172 3.2172 3.5762 3.5762 6.9720 6.9720 8.5409 8.5409 8.8957 8.8957 9.2331 9.2331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1352 0.2417 ( 4225 PWs) bands (ev): -7.3963 -7.3963 -6.0602 -6.0602 -4.8671 -4.8671 -3.8931 -3.8931 -2.0033 -2.0033 -0.7489 -0.7489 -0.1490 -0.1490 0.0953 0.0953 0.9128 0.9128 1.2450 1.2450 1.6959 1.6959 1.7849 1.7849 2.4544 2.4544 2.6608 2.6608 2.8268 2.8268 3.3185 3.3185 7.7069 7.7069 8.2761 8.2761 8.4648 8.4648 8.7628 8.7628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1352-0.3110 ( 4231 PWs) bands (ev): -7.0378 -7.0378 -6.5905 -6.5905 -5.3236 -5.3236 -2.8413 -2.8413 -1.7956 -1.7956 -0.8488 -0.8488 -0.0118 -0.0118 0.1644 0.1644 0.6623 0.6623 0.8836 0.8836 1.0466 1.0466 1.7392 1.7392 2.2204 2.2204 2.6730 2.6730 3.0863 3.0863 3.3277 3.3277 8.0545 8.0545 8.5304 8.5304 8.6145 8.6145 9.1821 9.1821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1352-0.1728 ( 4231 PWs) bands (ev): -7.6554 -7.6554 -5.4972 -5.4972 -5.4558 -5.4558 -2.4003 -2.4003 -1.4036 -1.4036 -1.0945 -1.0945 -0.7666 -0.7666 -0.4967 -0.4967 -0.3505 -0.3505 0.7840 0.7840 0.9030 0.9030 2.5388 2.5388 2.8577 2.8577 2.9480 2.9480 3.0329 3.0329 3.1926 3.1926 8.2147 8.2147 8.9860 8.9860 9.1668 9.1668 9.2703 9.2703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704-0.0693 ( 4229 PWs) bands (ev): -7.3815 -7.3815 -6.4868 -6.4868 -4.0749 -4.0749 -3.6641 -3.6641 -1.9550 -1.9550 -0.9270 -0.9270 -0.7728 -0.7728 -0.0387 -0.0387 0.5807 0.5807 1.0928 1.0928 1.6554 1.6554 2.3311 2.3311 2.4620 2.4620 2.5832 2.5832 2.7984 2.7984 2.9580 2.9580 8.2542 8.2542 8.4130 8.4130 8.7796 8.7796 9.0038 9.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704 0.0689 ( 4224 PWs) bands (ev): -7.3869 -7.3869 -6.0433 -6.0433 -4.8177 -4.8177 -4.0213 -4.0213 -2.0418 -2.0418 -0.8891 -0.8891 0.1326 0.1326 0.2051 0.2051 0.8764 0.8764 1.1126 1.1126 1.6459 1.6459 1.9222 1.9222 2.4053 2.4053 2.6657 2.6657 2.8037 2.8037 3.3069 3.3069 7.8562 7.8562 8.4136 8.4136 8.5188 8.5188 8.6946 8.6946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704 0.2070 ( 4220 PWs) bands (ev): -7.0384 -7.0384 -5.7513 -5.7513 -5.2705 -5.2705 -5.2375 -5.2375 -0.7759 -0.7759 -0.3197 -0.3197 0.0345 0.0345 0.4687 0.4687 0.8074 0.8074 0.8634 0.8634 1.6066 1.6066 1.7866 1.7866 2.0105 2.0105 2.7700 2.7700 3.1573 3.1573 3.4703 3.4703 7.4893 7.4893 8.2467 8.2467 8.6077 8.6077 8.8602 8.8602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704-0.3457 ( 4218 PWs) bands (ev): -6.3979 -6.3979 -6.3343 -6.3343 -6.2486 -6.2486 -4.1641 -4.1641 -0.6227 -0.6227 -0.2871 -0.2871 0.0253 0.0253 0.4240 0.4240 0.5934 0.5934 1.2126 1.2126 1.6280 1.6280 1.6983 1.6983 1.8533 1.8533 1.9459 1.9459 3.3847 3.3847 3.4246 3.4246 8.0970 8.0970 8.4078 8.4078 8.5373 8.5373 8.8879 8.8879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704-0.2075 ( 4215 PWs) bands (ev): -7.0217 -7.0217 -6.5844 -6.5844 -5.3143 -5.3143 -3.0399 -3.0399 -1.6625 -1.6625 -0.6438 -0.6438 -0.2051 -0.2051 -0.0125 -0.0125 0.4778 0.4778 1.0922 1.0922 1.2295 1.2295 1.9108 1.9108 2.2559 2.2559 2.5766 2.5766 3.0951 3.0951 3.2253 3.2253 7.9725 7.9725 8.5718 8.5718 8.8013 8.8013 9.1218 9.1219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4228 PWs) bands (ev): -7.5484 -7.5484 -4.3608 -4.3608 -3.6364 -3.6364 -3.2521 -3.2521 -2.5349 -2.5349 -2.3519 -2.3519 -1.1001 -1.1001 -0.8748 -0.8748 0.4098 0.4098 0.5949 0.5949 0.6614 0.6614 0.8304 0.8304 1.6803 1.6803 2.4863 2.4863 2.5620 2.5620 3.6399 3.6399 7.2519 7.2519 9.5314 9.5314 9.6721 9.6721 10.5869 10.5871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1382 ( 4236 PWs) bands (ev): -7.3713 -7.3713 -4.8668 -4.8668 -4.1095 -4.1095 -3.1613 -3.1613 -2.1795 -2.1795 -1.8246 -1.8246 -1.1950 -1.1950 -0.7215 -0.7215 -0.1060 -0.1060 0.5639 0.5639 1.0925 1.0925 1.1423 1.1423 1.6991 1.6991 2.1952 2.1952 2.9344 2.9344 3.3388 3.3388 8.0792 8.0792 9.0288 9.0288 9.3283 9.3283 9.4616 9.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.2764 ( 4214 PWs) bands (ev): -6.8465 -6.8465 -5.9722 -5.9722 -4.1070 -4.1070 -2.8813 -2.8813 -2.3716 -2.3716 -1.7430 -1.7430 -1.3033 -1.3033 -0.3224 -0.3224 0.3117 0.3117 0.7281 0.7281 0.8159 0.8159 1.7620 1.7620 1.9526 1.9526 2.3445 2.3445 2.6261 2.6261 2.8713 2.8713 8.2598 8.2598 8.6697 8.6697 9.1104 9.1104 9.8188 9.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352-0.0347 ( 4226 PWs) bands (ev): -7.3688 -7.3688 -4.8820 -4.8820 -3.9468 -3.9468 -3.3006 -3.3006 -2.2571 -2.2571 -2.0343 -2.0343 -0.8815 -0.8815 -0.6265 -0.6265 -0.1888 -0.1888 0.4101 0.4101 1.0199 1.0199 1.2408 1.2408 1.8608 1.8608 2.0665 2.0665 3.0081 3.0081 3.3378 3.3378 8.0912 8.0912 9.1884 9.1884 9.3209 9.3209 9.6895 9.6896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352 0.1035 ( 4224 PWs) bands (ev): -7.2832 -7.2832 -4.5705 -4.5705 -4.2548 -4.2548 -3.7526 -3.7526 -2.5973 -2.5973 -1.5528 -1.5528 -1.3190 -1.3190 -0.2568 -0.2568 -0.1774 -0.1774 0.1580 0.1580 1.3049 1.3049 1.5747 1.5747 1.8966 1.8966 2.2471 2.2471 3.3422 3.3422 3.7230 3.7230 7.4957 7.4957 8.9478 8.9478 9.1611 9.1611 9.4399 9.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352 0.2417 ( 4212 PWs) bands (ev): -6.8483 -6.8483 -5.5406 -5.5406 -4.4991 -4.4991 -3.5612 -3.5612 -2.3724 -2.3724 -1.7048 -1.7048 -1.0067 -1.0067 -0.3823 -0.3823 0.0840 0.0840 0.7161 0.7161 1.1307 1.1307 1.6529 1.6529 1.9531 1.9531 2.8805 2.8805 3.0469 3.0469 3.5145 3.5145 7.7756 7.7756 8.6159 8.6159 8.9778 8.9778 9.2922 9.2922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352-0.3110 ( 4223 PWs) bands (ev): -6.4969 -6.4969 -6.0556 -6.0556 -4.8824 -4.8824 -2.8646 -2.8646 -2.3185 -2.3185 -1.5556 -1.5556 -0.8689 -0.8689 -0.6901 -0.6901 0.2645 0.2645 1.0069 1.0069 1.2802 1.2802 1.3429 1.3429 1.9553 1.9553 2.1176 2.1176 3.0241 3.0241 3.2381 3.2381 7.9725 7.9725 8.3932 8.3932 9.1566 9.1566 9.8432 9.8432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352-0.1728 ( 4228 PWs) bands (ev): -7.1017 -7.1017 -5.0830 -5.0830 -4.9346 -4.9346 -3.1391 -3.1391 -1.7564 -1.7564 -1.0152 -1.0152 -0.5963 -0.5963 -0.5579 -0.5579 -0.3239 -0.3239 -0.0730 -0.0730 -0.0106 -0.0106 2.1043 2.1043 2.2917 2.2917 2.5097 2.5097 2.5871 2.5871 2.6398 2.6398 8.4102 8.4102 8.5707 8.5707 9.5962 9.5962 9.7385 9.7385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2704-0.0693 ( 4224 PWs) bands (ev): -6.8354 -6.8354 -5.9709 -5.9709 -3.7673 -3.7673 -3.4500 -3.4500 -2.2420 -2.2420 -1.6620 -1.6620 -1.3952 -1.3952 -0.4458 -0.4458 0.4022 0.4022 0.5179 0.5179 0.9255 0.9255 1.8511 1.8511 2.2227 2.2227 2.4733 2.4733 2.6065 2.6065 2.7173 2.7173 8.5044 8.5044 8.6880 8.6880 9.2649 9.2649 9.9359 9.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2704 0.0689 ( 4220 PWs) bands (ev): -6.8412 -6.8412 -5.5451 -5.5451 -4.4008 -4.4008 -3.6455 -3.6455 -2.4117 -2.4117 -1.7866 -1.7866 -1.0667 -1.0667 -0.3301 -0.3301 0.1006 0.1006 0.7811 0.7811 1.0697 1.0697 1.6106 1.6106 2.1671 2.1671 2.8906 2.8906 2.9816 2.9816 3.5264 3.5264 7.9227 7.9227 8.6930 8.6930 8.9669 8.9669 9.3535 9.3535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2704 0.2070 ( 4219 PWs) bands (ev): -6.5006 -6.5006 -5.2814 -5.2814 -4.7788 -4.7788 -4.7333 -4.7333 -2.2340 -2.2340 -1.1418 -1.1418 -0.8989 -0.8989 -0.8832 -0.8832 0.3370 0.3370 0.5113 0.5113 1.5483 1.5483 1.7208 1.7208 2.3381 2.3381 3.0270 3.0270 3.5537 3.5537 3.8780 3.8780 7.8646 7.8646 8.0827 8.0827 8.4724 8.4724 9.0369 9.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2704-0.3457 ( 4227 PWs) bands (ev): -5.8913 -5.8913 -5.8274 -5.8274 -5.7023 -5.7023 -3.7489 -3.7489 -1.8287 -1.8287 -1.6362 -1.6362 -1.5767 -1.5767 0.1064 0.1064 0.4041 0.4041 0.5954 0.5954 1.6366 1.6366 1.8398 1.8398 2.0857 2.0857 2.2231 2.2231 3.6592 3.6592 3.6953 3.6953 7.9121 7.9121 8.0427 8.0427 9.0428 9.0428 9.1045 9.1045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2704-0.2075 ( 4221 PWs) bands (ev): -6.4823 -6.4823 -6.0645 -6.0645 -4.8361 -4.8361 -2.9943 -2.9943 -2.1809 -2.1809 -1.6722 -1.6722 -0.9711 -0.9711 -0.6586 -0.6586 0.2569 0.2569 0.8396 0.8396 1.2971 1.2971 1.5675 1.5675 2.1180 2.1180 2.1406 2.1406 3.0187 3.0187 3.1737 3.1737 7.9686 7.9686 8.4576 8.4576 9.3186 9.3186 9.8739 9.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4248 PWs) bands (ev): -6.6380 -6.6380 -5.4516 -5.4516 -2.9579 -2.9579 -2.6980 -2.6980 -1.9679 -1.9679 -1.7539 -1.7539 -1.0933 -1.0933 -0.8211 -0.8211 -0.7656 -0.7656 -0.5077 -0.5077 -0.0382 -0.0382 0.0015 0.0015 1.6531 1.6531 1.6648 1.6648 2.3486 2.3486 3.1306 3.1306 8.1129 8.1129 9.2720 9.2720 9.7889 9.7889 9.8441 9.8441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1382 ( 4246 PWs) bands (ev): -6.4681 -6.4681 -5.3202 -5.3202 -3.8423 -3.8423 -3.1056 -3.1056 -1.8979 -1.8979 -1.5761 -1.5761 -1.1289 -1.1289 -1.0314 -1.0314 -0.5056 -0.5056 0.0069 0.0069 0.1404 0.1404 0.6897 0.6897 1.5671 1.5671 2.0256 2.0256 2.2369 2.2369 2.7191 2.7191 8.8430 8.8430 9.1061 9.1061 9.3190 9.3190 9.6862 9.6862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2764 ( 4231 PWs) bands (ev): -5.9753 -5.9753 -5.2707 -5.2707 -4.5563 -4.5563 -3.8695 -3.8695 -2.1365 -2.1365 -1.5254 -1.5254 -1.3660 -1.3660 -0.6549 -0.6549 -0.2019 -0.2019 0.4803 0.4803 0.6540 0.6540 1.3715 1.3715 1.6613 1.6613 1.8325 1.8325 2.5022 2.5022 2.6160 2.6160 8.2335 8.2335 8.4379 8.4379 8.6749 8.6749 9.2215 9.2215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1352-0.0347 ( 4253 PWs) bands (ev): -6.4684 -6.4684 -5.3389 -5.3389 -3.6741 -3.6741 -3.1075 -3.1075 -2.0479 -2.0479 -1.6522 -1.6522 -1.4114 -1.4114 -0.9532 -0.9532 -0.2397 -0.2397 -0.1736 -0.1736 0.0986 0.0986 0.9506 0.9506 1.7503 1.7503 1.7906 1.7906 2.3598 2.3598 2.6583 2.6583 8.8622 8.8622 9.2279 9.2279 9.3478 9.3478 9.7561 9.7561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1352 0.1035 ( 4240 PWs) bands (ev): -6.3863 -6.3863 -5.2585 -5.2585 -3.4976 -3.4976 -3.2446 -3.2446 -2.5964 -2.5964 -1.8534 -1.8534 -1.4402 -1.4402 -1.0168 -1.0168 -0.5194 -0.5194 -0.3871 -0.3871 0.3691 0.3691 0.5661 0.5661 2.3564 2.3564 2.6332 2.6332 2.9483 2.9483 3.2798 3.2798 8.3256 8.3256 9.2288 9.2288 9.5036 9.5036 9.6884 9.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1352 0.2417 ( 4217 PWs) bands (ev): -5.9772 -5.9772 -5.0666 -5.0666 -4.4254 -4.4254 -3.7000 -3.7000 -2.6008 -2.6008 -2.2811 -2.2811 -1.5509 -1.5509 -0.9683 -0.9683 -0.4925 -0.4925 0.4186 0.4186 0.9844 0.9844 1.5321 1.5321 2.1094 2.1094 2.9019 2.9019 3.0708 3.0708 3.1286 3.1286 7.8510 7.8510 8.4693 8.4693 9.0590 9.0590 9.2877 9.2877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1352-0.3110 ( 4227 PWs) bands (ev): -5.6614 -5.6614 -5.2802 -5.2802 -4.5899 -4.5899 -3.9555 -3.9555 -2.9951 -2.9951 -2.2936 -2.2936 -0.9403 -0.9403 -0.3418 -0.3418 0.1098 0.1098 0.3475 0.3475 1.3417 1.3417 1.6458 1.6458 1.7670 1.7670 2.1618 2.1618 2.3087 2.3087 2.7941 2.7941 7.6476 7.6476 7.7414 7.7414 9.3367 9.3367 9.7251 9.7251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1352-0.1728 ( 4241 PWs) bands (ev): -6.2143 -6.2143 -5.1786 -5.1786 -4.1455 -4.1455 -3.7561 -3.7561 -2.5349 -2.5349 -2.2738 -2.2738 -0.4500 -0.4500 -0.2324 -0.2324 0.3344 0.3344 0.4985 0.4985 0.6493 0.6493 1.2141 1.2141 1.3624 1.3624 1.6121 1.6121 1.8958 1.8958 1.9495 1.9495 8.3935 8.3935 8.4532 8.4532 10.0823 10.0823 10.3600 10.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2704-0.0693 ( 4225 PWs) bands (ev): -5.9799 -5.9799 -5.3531 -5.3531 -4.3034 -4.3034 -3.7862 -3.7862 -2.2629 -2.2629 -2.0017 -2.0017 -1.0974 -1.0974 -1.0105 -1.0105 -0.2267 -0.2267 0.5170 0.5170 0.7425 0.7425 1.5908 1.5908 1.6354 1.6354 2.1727 2.1727 2.4556 2.4556 2.6014 2.6014 8.4569 8.4569 8.4896 8.4896 8.7001 8.7001 9.2494 9.2494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2704 0.0689 ( 4222 PWs) bands (ev): -5.9802 -5.9802 -5.1432 -5.1432 -4.2067 -4.2067 -3.6061 -3.6061 -2.7462 -2.7462 -2.4879 -2.4879 -1.5013 -1.5013 -1.0160 -1.0160 -0.6014 -0.6014 0.2959 0.2959 1.1629 1.1629 1.7459 1.7459 2.1260 2.1260 2.9133 2.9133 3.0897 3.0897 3.1214 3.1214 7.9582 7.9582 8.5415 8.5415 9.1206 9.1206 9.4912 9.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2704 0.2070 ( 4203 PWs) bands (ev): -5.6657 -5.6657 -4.9274 -4.9274 -4.1742 -4.1742 -4.0602 -4.0602 -3.0771 -3.0771 -2.3999 -2.3999 -2.2459 -2.2459 -2.1588 -2.1588 0.7917 0.7917 0.9629 0.9629 1.2925 1.2925 1.4554 1.4554 2.8976 2.8976 3.3272 3.3272 3.5247 3.5247 3.5580 3.5580 7.7073 7.7073 7.8457 7.8457 8.1873 8.1873 8.3476 8.3476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2704-0.3457 ( 4206 PWs) bands (ev): -5.1959 -5.1959 -5.1497 -5.1497 -4.8284 -4.8284 -3.8205 -3.8205 -3.0536 -3.0536 -2.9757 -2.9757 -2.1531 -2.1531 -1.2147 -1.2147 0.7690 0.7690 0.8774 0.8774 1.6228 1.6228 1.7431 1.7431 2.6702 2.6702 2.7459 2.7459 3.3084 3.3084 3.3175 3.3175 7.3739 7.3739 7.4387 7.4387 8.4140 8.4140 8.5099 8.5099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2704-0.2075 ( 4218 PWs) bands (ev): -5.6613 -5.6613 -5.3551 -5.3551 -4.3696 -4.3696 -3.9441 -3.9441 -3.0428 -3.0428 -2.4570 -2.4570 -1.0226 -1.0226 -0.3344 -0.3344 -0.1175 -0.1175 0.4326 0.4326 1.2670 1.2670 1.9210 1.9210 2.0293 2.0293 2.0503 2.0503 2.3408 2.3408 2.7739 2.7739 7.7463 7.7463 7.8003 7.8003 9.3043 9.3043 9.7516 9.7516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8795 ev ! total energy = -63.93428527 Ry Harris-Foulkes estimate = -63.93428527 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 20.61229874 Ry hartree contribution = 3.43109319 Ry xc contribution = -36.71754542 Ry ewald contribution = -51.26013178 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiH4.save init_run : 1.83s CPU 1.92s WALL ( 1 calls) electrons : 36.04s CPU 37.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.16s CPU 30.87s WALL ( 8 calls) sum_band : 5.40s CPU 5.51s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.47s CPU 0.48s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 884 calls) cegterg : 28.16s CPU 28.67s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.85s WALL ( 416 calls) addusdens : 0.16s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 18.74s CPU 19.17s WALL ( 1713 calls) s_psi : 1.46s CPU 1.44s WALL ( 1713 calls) g_psi : 0.05s CPU 0.05s WALL ( 1245 calls) cdiaghg : 6.82s CPU 6.89s WALL ( 1661 calls) cegterg:over : 0.80s CPU 0.80s WALL ( 1245 calls) cegterg:upda : 0.68s CPU 0.73s WALL ( 1245 calls) cegterg:last : 0.23s CPU 0.25s WALL ( 422 calls) cdiaghg:chol : 0.42s CPU 0.41s WALL ( 1661 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 1661 calls) cdiaghg:para : 0.40s CPU 0.42s WALL ( 3322 calls) Called by h_psi: h_psi:vloc : 15.21s CPU 15.53s WALL ( 1713 calls) h_psi:vnl : 3.47s CPU 3.59s WALL ( 1713 calls) add_vuspsi : 1.64s CPU 1.71s WALL ( 1713 calls) General routines calbec : 2.39s CPU 2.43s WALL ( 2129 calls) fft : 0.07s CPU 0.05s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 16.67s CPU 17.12s WALL ( 233712 calls) interpolate : 0.02s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 7.35s CPU 7.60s WALL ( 234043 calls) PWSCF : 40.62s CPU 43.21s WALL This run was terminated on: 18:37:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=