Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12:38 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 53 26 8 1503 520 85 Max 54 27 10 1508 545 88 Sum 1921 955 295 54151 19151 3107 bravais-lattice index = 14 lattice parameter (alat) = 9.2408 a.u. unit-cell volume = 542.2213 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 1 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 41.0000 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)= 9.240760 celldm(2)= 1.000000 celldm(3)= 0.793456 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 0.793456 ) 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 1.260309 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1800442), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3600884), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5401325), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1800442), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3600884), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5401325), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1800442), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3600884), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5401325), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1800442), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3600884), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5401325), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1800442), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3600884), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5401325), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1800442), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3600884), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5401325), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1800442), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3600884), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5401325), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0476190 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0476190 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0476190 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0476190 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0476190 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0952381 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0952381 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0952381 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 Dense grid: 54151 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 19151 G-vectors FFT dimensions: ( 40, 40, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 148, 48) NL pseudopotentials 0.16 Mb ( 74, 140) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1508) G-vector shells 0.01 Mb ( 744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 148, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.21 Mb ( 140, 2, 48) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 39.99959, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 3.9 secs total energy = -123.51160773 Ry Harris-Foulkes estimate = -124.26408267 Ry estimated scf accuracy < 1.23621926 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.3 total cpu time spent up to now is 5.8 secs total energy = -123.70508107 Ry Harris-Foulkes estimate = -123.76386943 Ry estimated scf accuracy < 0.08859763 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.6 total cpu time spent up to now is 7.9 secs total energy = -123.73071872 Ry Harris-Foulkes estimate = -123.74148452 Ry estimated scf accuracy < 0.01933359 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 2.8 total cpu time spent up to now is 9.9 secs total energy = -123.73525809 Ry Harris-Foulkes estimate = -123.73531898 Ry estimated scf accuracy < 0.00036358 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 3.4 total cpu time spent up to now is 11.9 secs total energy = -123.73532444 Ry Harris-Foulkes estimate = -123.73532235 Ry estimated scf accuracy < 0.00000467 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.8 total cpu time spent up to now is 13.9 secs total energy = -123.73532558 Ry Harris-Foulkes estimate = -123.73532583 Ry estimated scf accuracy < 0.00000061 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -123.73532571 Ry Harris-Foulkes estimate = -123.73532571 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2379 PWs) bands (ev): -12.5761 -12.5761 -8.7081 -8.7081 -7.1459 -7.1459 -7.1452 -7.1452 -5.5690 -5.5690 -5.0813 -5.0813 -1.9939 -1.9939 -1.3678 -1.3678 -1.1143 -1.1143 -1.1137 -1.1137 0.1995 0.1995 0.2011 0.2011 0.3820 0.3820 0.3841 0.3841 4.8693 4.8693 4.8704 4.8704 5.4613 5.4613 5.4678 5.4678 5.7285 5.7285 7.8249 7.8249 9.6866 9.6866 12.9223 12.9223 12.9294 12.9294 13.0968 13.0972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1800 ( 2391 PWs) bands (ev): -12.4369 -12.4369 -8.5556 -8.5556 -7.1159 -7.1159 -7.0566 -7.0566 -7.0559 -7.0559 -3.4493 -3.4493 -3.3403 -3.3403 -1.0986 -1.0986 -1.0967 -1.0967 -0.9543 -0.9543 -0.9536 -0.9536 0.1688 0.1688 1.7329 1.7329 1.7348 1.7348 4.2407 4.2407 4.2419 4.2419 5.3830 5.3830 5.6352 5.6352 5.6417 5.6417 7.8654 7.8654 9.8489 9.8489 12.5453 12.5453 12.5520 12.5520 13.9793 13.9796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3601 ( 2427 PWs) bands (ev): -12.0350 -12.0350 -8.6231 -8.6231 -8.1000 -8.1000 -6.8268 -6.8268 -6.8263 -6.8263 -4.9904 -4.9904 -2.2502 -2.2502 -2.2483 -2.2483 -1.2665 -1.2665 -0.4942 -0.4942 -0.4933 -0.4933 1.8395 1.8395 2.9948 2.9948 2.9967 2.9967 3.0511 3.0511 3.0524 3.0524 4.3812 4.3812 5.8754 5.8754 5.8823 5.8823 7.9597 7.9597 10.3310 10.3310 11.8483 11.8483 11.8545 11.8545 13.9566 13.9566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5401 ( 2427 PWs) bands (ev): -11.4866 -11.4866 -9.7317 -9.7317 -7.3492 -7.3492 -6.5991 -6.5991 -6.5987 -6.5987 -6.2969 -6.2969 -2.9544 -2.9544 -2.9523 -2.9523 0.1325 0.1325 0.1343 0.1343 0.7749 0.7749 1.9641 1.9641 1.9661 1.9661 2.8676 2.8676 2.9456 2.9456 3.7688 3.7688 3.7708 3.7708 6.0631 6.0631 6.0704 6.0704 8.0397 8.0397 11.0542 11.0542 11.3286 11.3286 11.3344 11.3344 12.6721 12.6721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2412 PWs) bands (ev): -12.4528 -12.4528 -9.3608 -9.3608 -7.1874 -7.1874 -6.4759 -6.4759 -5.4851 -5.4851 -4.9743 -4.9743 -2.4132 -2.4132 -1.8482 -1.8482 -1.1675 -1.1675 -0.8981 -0.8981 0.1865 0.1865 0.3329 0.3329 0.8096 0.8096 0.8643 0.8643 4.7486 4.7486 4.8503 4.8503 5.0373 5.0373 5.3474 5.3474 5.5770 5.5770 7.4838 7.4838 10.2000 10.2000 12.4562 12.4562 12.8149 12.8149 13.2650 13.2651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1800 ( 2406 PWs) bands (ev): -12.3136 -12.3136 -9.2170 -9.2170 -7.0969 -7.0969 -7.0098 -7.0098 -6.4147 -6.4147 -3.8044 -3.8044 -3.2756 -3.2756 -1.1695 -1.1695 -1.0434 -1.0434 -0.6892 -0.6892 -0.5650 -0.5650 -0.2386 -0.2386 1.6787 1.6787 2.2056 2.2056 4.0524 4.0524 4.4147 4.4147 4.8217 4.8217 5.5329 5.5329 5.6207 5.6207 7.5347 7.5347 10.3624 10.3624 12.0136 12.0136 12.4136 12.4136 14.1214 14.1218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3601 ( 2406 PWs) bands (ev): -11.9116 -11.9116 -8.7945 -8.7945 -8.5105 -8.5105 -6.8639 -6.8639 -6.4135 -6.4135 -5.0215 -5.0215 -2.3011 -2.3011 -1.7791 -1.7791 -1.3436 -1.3436 -0.4261 -0.4261 -0.2529 -0.2529 1.4845 1.4845 2.7743 2.7743 2.8547 2.8547 3.3044 3.3044 3.3144 3.3144 4.3126 4.3126 5.6121 5.6121 5.7887 5.7887 7.6552 7.6552 10.8446 10.8446 11.2307 11.2307 11.6710 11.6710 14.4619 14.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5401 ( 2415 PWs) bands (ev): -11.3627 -11.3627 -9.6174 -9.6174 -8.1564 -8.1564 -7.0271 -7.0271 -6.6324 -6.6324 -5.3031 -5.3031 -3.0075 -3.0075 -2.5436 -2.5436 -0.1542 -0.1542 0.3738 0.3738 0.9892 0.9892 1.7060 1.7060 2.1447 2.1447 2.8269 2.8269 2.9886 2.9886 3.6718 3.6718 3.7328 3.7328 5.7516 5.7516 6.0092 6.0092 7.7600 7.7600 10.6612 10.6612 11.1306 11.1306 11.5736 11.5736 13.1226 13.1226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2406 PWs) bands (ev): -12.1112 -12.1112 -10.2925 -10.2925 -7.2671 -7.2671 -5.6095 -5.6095 -5.2715 -5.2715 -4.6788 -4.6788 -3.1377 -3.1377 -2.4773 -2.4773 -1.2345 -1.2345 -0.4010 -0.4010 0.1433 0.1433 0.2391 0.2391 1.7087 1.7087 1.7283 1.7283 3.9979 3.9979 4.4395 4.4395 4.8975 4.8975 4.9664 4.9664 5.3890 5.3890 6.9772 6.9772 11.5384 11.5384 11.6996 11.6996 12.4954 12.4954 13.6595 13.6595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1800 ( 2416 PWs) bands (ev): -11.9721 -11.9721 -10.1522 -10.1522 -7.1746 -7.1746 -6.7215 -6.7215 -5.8099 -5.8099 -4.1266 -4.1266 -3.1349 -3.1349 -1.2483 -1.2483 -1.2298 -1.2298 -0.7936 -0.7936 -0.1441 -0.1441 0.3977 0.3977 1.5386 1.5386 2.7959 2.7959 3.4789 3.4789 4.2450 4.2450 4.7633 4.7633 5.1942 5.1942 5.2645 5.2645 7.0446 7.0446 11.1548 11.1548 11.6992 11.6992 12.0362 12.0362 14.3370 14.3371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3601 ( 2401 PWs) bands (ev): -11.5700 -11.5700 -9.7435 -9.7435 -8.2015 -8.2015 -6.9355 -6.9355 -6.7036 -6.7036 -4.3406 -4.3406 -2.3949 -2.3949 -1.6191 -1.6191 -0.8702 -0.8702 -0.1547 -0.1547 0.3103 0.3103 0.8921 0.8921 2.2225 2.2225 2.6420 2.6420 3.3249 3.3249 3.7004 3.7004 4.4135 4.4135 5.2208 5.2208 5.4928 5.4928 7.1901 7.1901 10.2426 10.2426 11.2006 11.2006 12.1671 12.1671 13.9072 13.9073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5401 ( 2395 PWs) bands (ev): -11.0187 -11.0187 -9.3032 -9.3032 -9.1592 -9.1592 -7.7117 -7.7117 -6.6968 -6.6968 -4.0621 -4.0621 -3.1087 -3.1087 -1.7362 -1.7362 -0.7003 -0.7003 0.9635 0.9635 1.1422 1.1422 1.4476 1.4476 2.4762 2.4762 2.5302 2.5302 3.0785 3.0785 3.3507 3.3507 3.6589 3.6589 5.2704 5.2704 5.8321 5.8321 7.3136 7.3136 9.6012 9.6012 10.6153 10.6153 12.8930 12.8930 13.5395 13.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2414 PWs) bands (ev): -11.8051 -11.8051 -10.8123 -10.8123 -7.3053 -7.3053 -5.2903 -5.2903 -5.1130 -5.1130 -4.4158 -4.4158 -3.5673 -3.5673 -2.7225 -2.7225 -1.2533 -1.2533 -0.0322 -0.0322 0.0380 0.0380 0.1949 0.1949 2.0993 2.0993 2.1557 2.1557 4.0109 4.0109 4.1447 4.1447 4.2170 4.2170 4.6843 4.6843 5.5758 5.5758 6.8074 6.8074 11.3688 11.3688 12.2841 12.2841 12.9421 12.9422 13.9019 13.9020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1800 ( 2418 PWs) bands (ev): -11.6661 -11.6661 -10.6727 -10.6727 -7.2117 -7.2117 -6.4720 -6.4720 -5.8619 -5.8619 -4.0190 -4.0190 -3.0626 -3.0626 -1.4237 -1.4237 -1.2822 -1.2822 -0.9186 -0.9186 0.2001 0.2001 0.9206 0.9206 1.4240 1.4240 2.8426 2.8426 3.0511 3.0511 4.4094 4.4094 4.8419 4.8419 4.8669 4.8669 5.0453 5.0453 6.8837 6.8837 10.7831 10.7831 11.7965 11.7965 13.0660 13.0660 14.2247 14.2247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3601 ( 2396 PWs) bands (ev): -11.2637 -11.2637 -10.2675 -10.2675 -7.9293 -7.9293 -7.0836 -7.0836 -6.9699 -6.9699 -3.8337 -3.8337 -2.4380 -2.4380 -1.8385 -1.8385 -0.3521 -0.3521 0.2586 0.2586 0.3747 0.3747 0.6744 0.6744 1.8395 1.8395 2.4686 2.4686 3.1154 3.1154 3.9140 3.9140 4.7165 4.7165 4.9636 4.9636 5.2725 5.2725 7.0320 7.0320 9.8107 9.8107 10.9194 10.9194 13.4631 13.4631 13.7598 13.7598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5401 ( 2380 PWs) bands (ev): -10.7092 -10.7092 -9.6987 -9.6987 -9.0261 -9.0261 -8.1408 -8.1408 -6.7279 -6.7279 -3.4158 -3.4158 -3.1562 -3.1562 -1.2765 -1.2765 -1.0722 -1.0722 0.8575 0.8575 1.3772 1.3772 1.8716 1.8716 2.0042 2.0042 2.7828 2.7828 3.0136 3.0136 3.0559 3.0559 3.6517 3.6517 5.0981 5.0981 5.7099 5.7099 7.1510 7.1510 9.1391 9.1391 10.3136 10.3136 13.3914 13.3914 14.1324 14.1324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2419 PWs) bands (ev): -12.2157 -12.2157 -10.0635 -10.0635 -7.2670 -7.2670 -5.7711 -5.7711 -5.3351 -5.3351 -4.7690 -4.7690 -2.9532 -2.9532 -2.2937 -2.2937 -1.3791 -1.3791 -0.3922 -0.3922 0.0874 0.0874 0.2405 0.2405 1.5353 1.5353 1.5580 1.5580 4.1094 4.1094 4.4658 4.4658 5.0644 5.0644 5.2466 5.2466 5.3453 5.3453 6.9835 6.9835 11.1415 11.1415 11.8197 11.8197 12.7236 12.7236 13.5627 13.5627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1800 ( 2401 PWs) bands (ev): -12.0765 -12.0765 -9.9227 -9.9227 -7.1744 -7.1744 -6.8083 -6.8083 -5.8708 -5.8708 -4.0842 -4.0842 -3.1754 -3.1754 -1.3359 -1.3359 -1.0282 -1.0282 -0.8518 -0.8518 -0.2088 -0.2088 0.2074 0.2074 1.5290 1.5290 2.7821 2.7821 3.6045 3.6045 4.2162 4.2162 4.7422 4.7422 5.3225 5.3225 5.4531 5.4531 7.0506 7.0506 11.2528 11.2528 11.3417 11.3417 12.2987 12.2987 14.2214 14.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3601 ( 2404 PWs) bands (ev): -11.6746 -11.6746 -9.5117 -9.5117 -8.2955 -8.2955 -6.9350 -6.9350 -6.5623 -6.5623 -4.5317 -4.5317 -2.3996 -2.3996 -1.5485 -1.5485 -1.0735 -1.0735 -0.2908 -0.2908 0.1858 0.1858 1.0792 1.0792 2.2961 2.2961 2.6799 2.6799 3.3625 3.3625 3.8426 3.8426 4.2002 4.2002 5.2422 5.2422 5.7210 5.7210 7.1966 7.1966 10.3886 10.3886 11.5242 11.5242 11.7757 11.7757 13.7010 13.7010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5401 ( 2403 PWs) bands (ev): -11.1241 -11.1241 -9.3988 -9.3988 -8.9178 -8.9178 -7.5318 -7.5318 -6.6960 -6.6960 -4.3358 -4.3358 -3.1091 -3.1091 -1.9026 -1.9026 -0.5996 -0.5996 0.8342 0.8342 1.1734 1.1734 1.3696 1.3696 2.4654 2.4654 2.6409 2.6409 2.9833 2.9833 3.5154 3.5154 3.6607 3.6607 5.3766 5.3766 5.9444 5.9444 7.3240 7.3240 9.7527 9.7527 10.9746 10.9746 12.4937 12.4937 13.2419 13.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2401 PWs) bands (ev): -11.8098 -11.8098 -10.8007 -10.8007 -7.3511 -7.3511 -5.2152 -5.2152 -5.1205 -5.1205 -4.4193 -4.4193 -3.5594 -3.5594 -2.5803 -2.5803 -1.5911 -1.5911 -0.1053 -0.1053 0.1455 0.1455 0.2100 0.2100 2.3154 2.3154 2.3255 2.3255 3.6120 3.6120 3.9910 3.9910 4.1991 4.1991 5.1133 5.1133 5.6905 5.6905 6.4907 6.4907 11.2772 11.2772 12.6174 12.6174 12.7191 12.7191 14.0556 14.0559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1800 ( 2404 PWs) bands (ev): -11.6707 -11.6707 -10.6611 -10.6611 -7.2564 -7.2564 -6.4758 -6.4758 -5.8346 -5.8346 -3.8945 -3.8945 -3.1012 -3.1012 -1.4258 -1.4258 -1.3126 -1.3126 -1.1614 -1.1614 0.3641 0.3641 1.0614 1.0614 1.3073 1.3073 2.8899 2.8899 3.2074 3.2074 3.9798 3.9798 4.7559 4.7559 5.1307 5.1307 5.3401 5.3401 6.5839 6.5839 10.6792 10.6792 12.1596 12.1596 12.8390 12.8390 13.7527 13.7527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3601 ( 2400 PWs) bands (ev): -11.2684 -11.2684 -10.2557 -10.2557 -7.9324 -7.9324 -7.0751 -7.0751 -7.0098 -7.0098 -3.6870 -3.6870 -2.4936 -2.4936 -1.9783 -1.9783 -0.2078 -0.2078 0.0162 0.0162 0.4645 0.4645 0.8889 0.8889 1.6582 1.6582 2.2200 2.2200 3.5680 3.5680 4.0336 4.0336 4.4259 4.4259 4.8326 4.8326 5.6370 5.6370 6.7512 6.7512 9.6765 9.6765 11.3505 11.3505 12.9285 12.9285 13.5358 13.5358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5401 ( 2390 PWs) bands (ev): -10.7142 -10.7142 -9.6857 -9.6857 -9.0290 -9.0290 -8.1344 -8.1344 -6.7641 -6.7641 -3.2836 -3.2836 -3.2113 -3.2113 -1.2639 -1.2639 -1.1052 -1.1052 0.6587 0.6587 1.4621 1.4621 1.7106 1.7106 2.2399 2.2399 2.6879 2.6879 2.8856 2.8856 3.3773 3.3773 3.5927 3.5927 5.1363 5.1363 5.8577 5.8577 6.8716 6.8716 8.9863 8.9863 10.7887 10.7887 12.6226 12.6226 14.0968 14.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2394 PWs) bands (ev): -11.3497 -11.3497 -11.3496 -11.3496 -7.4126 -7.4126 -5.0207 -5.0207 -5.0207 -5.0207 -4.0250 -4.0250 -4.0248 -4.0248 -2.2164 -2.2164 -2.2160 -2.2160 -0.2289 -0.2289 0.0792 0.0792 0.5347 0.5347 3.1778 3.1778 3.1796 3.1796 3.2131 3.2131 3.2142 3.2142 3.4565 3.4565 5.7069 5.7069 5.7087 5.7087 5.8883 5.8883 11.0640 11.0640 13.1910 13.1910 13.1936 13.1936 14.1406 14.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1800 ( 2421 PWs) bands (ev): -11.2105 -11.2105 -11.2104 -11.2104 -7.3164 -7.3164 -6.1311 -6.1311 -6.1311 -6.1311 -3.3502 -3.3502 -3.3501 -3.3501 -1.4713 -1.4713 -1.4710 -1.4710 -1.4063 -1.4063 0.6967 0.6967 1.1351 1.1351 1.9892 1.9892 1.9907 1.9907 3.7253 3.7253 4.0131 4.0131 4.0144 4.0144 5.3908 5.3908 5.8537 5.8537 5.8558 5.8558 10.4382 10.4382 12.7438 12.7438 12.7465 12.7465 14.4094 14.4126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3601 ( 2406 PWs) bands (ev): -10.8071 -10.8071 -10.8070 -10.8070 -7.5297 -7.5297 -7.5296 -7.5296 -7.0663 -7.0663 -2.7659 -2.7659 -2.7657 -2.7657 -2.5606 -2.5606 0.2152 0.2152 0.2155 0.2155 0.7508 0.7508 0.7524 0.7524 1.1728 1.1728 1.9263 1.9263 4.1442 4.1442 4.1450 4.1450 4.2938 4.2938 4.4407 4.4407 6.1011 6.1011 6.1037 6.1037 9.3891 9.3891 12.0233 12.0233 12.0259 12.0259 14.8963 14.8975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5401 ( 2388 PWs) bands (ev): -10.2471 -10.2471 -10.2470 -10.2470 -8.6152 -8.6152 -8.6151 -8.6151 -6.8142 -6.8142 -3.2880 -3.2880 -2.2342 -2.2342 -2.2339 -2.2339 -0.2003 -0.2003 -0.1983 -0.1983 1.9020 1.9020 2.0103 2.0103 2.0106 2.0106 2.2965 2.2965 3.1531 3.1531 3.4579 3.4579 3.4583 3.4583 5.1063 5.1063 6.2157 6.2157 6.2187 6.2187 8.6741 8.6741 11.5258 11.5258 11.5282 11.5282 15.5526 15.5542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3151 ev ! total energy = -123.73532572 Ry Harris-Foulkes estimate = -123.73532572 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.10323064 Ry hartree contribution = 42.56837572 Ry xc contribution = -47.01742544 Ry ewald contribution = -79.18304537 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file C.save init_run : 1.14s CPU 1.34s WALL ( 1 calls) electrons : 15.03s CPU 15.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 13.18s CPU 13.88s WALL ( 8 calls) sum_band : 1.72s CPU 1.76s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.06s CPU 0.06s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 476 calls) cegterg : 12.89s CPU 13.14s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.17s WALL ( 224 calls) addusdens : 0.02s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 7.94s CPU 8.13s WALL ( 860 calls) s_psi : 0.41s CPU 0.40s WALL ( 860 calls) g_psi : 0.00s CPU 0.02s WALL ( 608 calls) cdiaghg : 4.11s CPU 4.10s WALL ( 832 calls) cegterg:over : 0.34s CPU 0.39s WALL ( 608 calls) cegterg:upda : 0.29s CPU 0.26s WALL ( 608 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 224 calls) cdiaghg:chol : 0.17s CPU 0.23s WALL ( 832 calls) cdiaghg:inve : 0.17s CPU 0.14s WALL ( 832 calls) cdiaghg:para : 0.26s CPU 0.22s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 6.59s CPU 6.92s WALL ( 860 calls) h_psi:vnl : 1.32s CPU 1.19s WALL ( 860 calls) add_vuspsi : 0.58s CPU 0.48s WALL ( 860 calls) General routines calbec : 0.95s CPU 0.91s WALL ( 1084 calls) fft : 0.08s CPU 0.07s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 7.06s CPU 7.45s WALL ( 150848 calls) interpolate : 0.03s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.42s CPU 3.56s WALL ( 151179 calls) PWSCF : 17.38s CPU 21.02s WALL This run was terminated on: 17:12:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=