Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57: 7 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 69 28 8 2185 574 94 Max 70 29 9 2188 589 97 Sum 2491 1039 301 78713 20929 3413 bravais-lattice index = 14 lattice parameter (alat) = 9.3145 a.u. unit-cell volume = 549.3429 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 9.314459 celldm(2)= 1.000000 celldm(3)= 0.784946 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 0.784946 ) 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 1.273973 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/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 Hg 12.00 200.59000 Hg( 1.00) Sr 10.00 87.62000 Sr( 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 0.1819961), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3639922), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5459883), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1819961), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3639922), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5459883), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1819961), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3639922), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5459883), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1819961), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3639922), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5459883), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1819961), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3639922), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5459883), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1819961), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3639922), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5459883), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1819961), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3639922), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5459883), 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: 78713 G-vectors FFT dimensions: ( 64, 64, 48) Smooth grid: 20929 G-vectors FFT dimensions: ( 40, 40, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 152, 42) NL pseudopotentials 0.12 Mb ( 76, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2187) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 152, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 33.99224, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 5.4 total cpu time spent up to now is 7.8 secs total energy = -269.61323355 Ry Harris-Foulkes estimate = -269.68944977 Ry estimated scf accuracy < 0.10496143 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 3.6 total cpu time spent up to now is 10.1 secs total energy = -269.64755825 Ry Harris-Foulkes estimate = -269.67913636 Ry estimated scf accuracy < 0.05346370 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.9 secs total energy = -269.65899889 Ry Harris-Foulkes estimate = -269.65921715 Ry estimated scf accuracy < 0.00072720 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-06, avg # of iterations = 6.1 total cpu time spent up to now is 14.9 secs total energy = -269.65991352 Ry Harris-Foulkes estimate = -269.66009386 Ry estimated scf accuracy < 0.00038713 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.9 total cpu time spent up to now is 16.4 secs total energy = -269.65992310 Ry Harris-Foulkes estimate = -269.65995012 Ry estimated scf accuracy < 0.00004845 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 4.1 total cpu time spent up to now is 18.9 secs total energy = -269.65995413 Ry Harris-Foulkes estimate = -269.65995623 Ry estimated scf accuracy < 0.00000432 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -269.65995474 Ry Harris-Foulkes estimate = -269.65995481 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 23.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2607 PWs) bands (ev): -25.0065 -25.0065 -7.7935 -7.7935 -6.6893 -6.6893 -6.6004 -6.6004 1.9810 1.9810 2.2463 2.2463 2.3624 2.3624 2.4453 2.4453 2.8560 2.8560 3.8506 3.8506 4.0371 4.0371 4.1987 4.1987 4.2210 4.2210 4.3015 4.3015 4.6201 4.6201 10.6118 10.6118 11.1713 11.1713 11.1998 11.1998 12.3060 12.3060 13.9890 13.9890 15.5697 15.5731 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 0.9945 0.9945 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 0.1820 ( 2619 PWs) bands (ev): -25.0030 -25.0030 -7.8054 -7.8054 -6.6819 -6.6819 -6.6445 -6.6445 2.0204 2.0204 2.2480 2.2480 2.3486 2.3486 2.4239 2.4239 3.0525 3.0525 3.8578 3.8578 3.9852 3.9852 4.1975 4.1975 4.2503 4.2503 4.3561 4.3561 4.6153 4.6153 10.8717 10.8717 11.3434 11.3434 11.4634 11.4634 11.8784 11.8784 13.3922 13.3922 14.5069 14.5069 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 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 0.3640 ( 2625 PWs) bands (ev): -24.9951 -24.9951 -7.8370 -7.8370 -6.7346 -6.7346 -6.6651 -6.6651 2.0939 2.0939 2.2530 2.2530 2.3107 2.3107 2.3745 2.3745 3.4951 3.4951 3.8754 3.8754 3.8759 3.8759 4.1476 4.1476 4.4950 4.4950 4.5174 4.5174 4.6031 4.6031 9.9235 9.9235 11.5600 11.5600 11.8279 11.8279 12.2825 12.2825 13.6390 13.6390 13.6552 13.6552 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 0.0000 0.0000 k = 0.0000 0.0000 0.5460 ( 2590 PWs) bands (ev): -24.9888 -24.9888 -7.8676 -7.8676 -6.7979 -6.7979 -6.6516 -6.6516 2.1435 2.1435 2.2604 2.2604 2.2753 2.2753 2.3313 2.3313 3.7438 3.7438 3.7943 3.7943 3.8894 3.8894 4.1046 4.1046 4.5926 4.5926 4.6228 4.6228 5.1975 5.1975 8.2254 8.2254 12.3988 12.3988 12.6303 12.6303 13.1657 13.1657 13.2421 13.2421 13.5219 13.5220 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2631 PWs) bands (ev): -25.0061 -25.0061 -7.7983 -7.7983 -6.6990 -6.6990 -6.6032 -6.6032 2.0598 2.0598 2.2040 2.2040 2.3614 2.3614 2.3843 2.3843 3.0457 3.0457 3.7822 3.7822 4.1344 4.1344 4.1909 4.1909 4.3019 4.3019 4.3236 4.3236 4.6541 4.6541 9.0738 9.0738 10.8377 10.8377 12.1679 12.1679 13.2025 13.2025 13.6913 13.6913 14.9096 14.9097 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 0.0000 0.0000 k = 0.0000 0.1925 0.1820 ( 2624 PWs) bands (ev): -25.0026 -25.0026 -7.8095 -7.8095 -6.6915 -6.6915 -6.6462 -6.6462 2.0720 2.0720 2.2049 2.2049 2.3441 2.3441 2.3862 2.3862 3.2216 3.2216 3.7702 3.7702 4.1366 4.1366 4.2145 4.2145 4.3318 4.3318 4.3552 4.3552 4.6494 4.6494 9.2371 9.2371 11.0208 11.0208 11.9798 11.9798 12.7281 12.7281 13.6077 13.6077 14.4302 14.4302 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 0.0000 0.0000 k = 0.0000 0.1925 0.3640 ( 2610 PWs) bands (ev): -24.9948 -24.9948 -7.8396 -7.8396 -6.7355 -6.7355 -6.6730 -6.6730 2.0897 2.0897 2.2091 2.2091 2.3186 2.3186 2.3720 2.3720 3.5465 3.5465 3.7514 3.7514 4.1257 4.1257 4.2437 4.2437 4.4727 4.4727 4.5348 4.5348 4.7105 4.7105 9.6797 9.6797 10.1962 10.1962 11.4415 11.4415 12.9860 12.9860 13.9371 13.9371 14.1272 14.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5460 ( 2614 PWs) bands (ev): -24.9885 -24.9885 -7.8688 -7.8688 -6.7975 -6.7975 -6.6590 -6.6590 2.0958 2.0958 2.2137 2.2137 2.2981 2.2981 2.3569 2.3569 3.6439 3.6439 3.7661 3.7661 4.1158 4.1158 4.2460 4.2460 4.5494 4.5494 4.6449 4.6449 5.3003 5.3003 8.5972 8.5972 10.3316 10.3316 11.6901 11.6901 12.8924 12.8924 13.4339 13.4339 14.2465 14.2465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2607 PWs) bands (ev): -25.0052 -25.0052 -7.8078 -7.8078 -6.7184 -6.7184 -6.6080 -6.6080 2.1004 2.1004 2.1151 2.1151 2.3367 2.3367 2.3652 2.3652 3.4561 3.4561 3.8238 3.8238 4.1312 4.1312 4.2106 4.2106 4.4389 4.4389 4.5929 4.5929 4.7813 4.7813 7.3010 7.3010 10.7080 10.7080 11.7287 11.7287 13.4552 13.4552 14.0555 14.0555 14.7315 14.7315 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 0.1341 0.1341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1820 ( 2616 PWs) bands (ev): -25.0018 -25.0018 -7.8178 -7.8178 -6.7107 -6.7107 -6.6487 -6.6487 2.0917 2.0917 2.1195 2.1195 2.3354 2.3354 2.3737 2.3737 3.4948 3.4948 3.8382 3.8382 4.1951 4.1951 4.2493 4.2493 4.4513 4.4513 4.6140 4.6140 4.8439 4.8439 7.4269 7.4269 10.7032 10.7032 11.9613 11.9613 12.5039 12.5039 14.4778 14.4778 14.6822 14.6822 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 0.1811 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3640 ( 2615 PWs) bands (ev): -24.9941 -24.9941 -7.8449 -7.8449 -6.7381 -6.7381 -6.6876 -6.6876 2.0745 2.0745 2.1268 2.1268 2.3334 2.3334 2.3784 2.3784 3.5236 3.5236 3.8563 3.8563 4.2907 4.2907 4.3553 4.3553 4.5231 4.5231 4.6603 4.6603 5.1522 5.1522 7.8103 7.8103 10.6105 10.6105 10.9198 10.9198 12.3921 12.3921 13.9540 13.9540 14.5527 14.5527 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5460 ( 2611 PWs) bands (ev): -24.9879 -24.9879 -7.8714 -7.8714 -6.7971 -6.7971 -6.6735 -6.6735 2.0625 2.0625 2.1313 2.1313 2.3272 2.3272 2.3744 2.3744 3.5204 3.5204 3.8500 3.8500 4.3381 4.3381 4.3624 4.3624 4.6457 4.6457 4.7119 4.7119 5.6689 5.6689 8.3451 8.3451 9.5518 9.5518 10.5841 10.5841 11.7696 11.7696 13.8409 13.8409 14.8990 14.8990 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2614 PWs) bands (ev): -25.0048 -25.0048 -7.8125 -7.8125 -6.7279 -6.7279 -6.6100 -6.6100 2.0499 2.0499 2.0890 2.0890 2.3533 2.3533 2.3650 2.3650 3.5670 3.5670 3.8829 3.8829 4.1630 4.1630 4.2178 4.2178 4.5127 4.5127 4.7348 4.7348 5.6969 5.6969 5.7458 5.7458 10.6280 10.6280 11.4699 11.4699 13.4700 13.4700 14.0696 14.0696 14.5799 14.5799 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1820 ( 2618 PWs) bands (ev): -25.0014 -25.0014 -7.8219 -7.8219 -6.7202 -6.7202 -6.6498 -6.6498 2.0584 2.0584 2.0849 2.0849 2.3475 2.3475 2.3786 2.3786 3.5509 3.5509 3.8946 3.8946 4.2356 4.2356 4.2541 4.2541 4.4990 4.4990 4.7432 4.7432 5.7669 5.7669 5.9456 5.9456 10.5316 10.5316 11.7145 11.7145 12.8513 12.8513 14.2067 14.2067 14.6946 14.6946 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 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 0.3640 ( 2624 PWs) bands (ev): -24.9938 -24.9938 -7.8476 -7.8476 -6.7400 -6.7400 -6.6941 -6.6941 2.0757 2.0757 2.0775 2.0775 2.3344 2.3344 2.3909 2.3909 3.5077 3.5077 3.9078 3.9078 4.3415 4.3415 4.3529 4.3529 4.5618 4.5618 4.7698 4.7698 5.9029 5.9029 6.5752 6.5752 10.3097 10.3097 11.5146 11.5146 11.9837 11.9837 13.4750 13.4750 14.9199 14.9199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5460 ( 2624 PWs) bands (ev): -24.9876 -24.9876 -7.8729 -7.8729 -6.7971 -6.7971 -6.6805 -6.6805 2.0718 2.0718 2.0893 2.0893 2.3187 2.3187 2.3909 2.3909 3.4723 3.4723 3.9065 3.9065 4.3429 4.3429 4.4192 4.4192 4.7237 4.7237 4.8004 4.8004 6.1349 6.1349 7.3254 7.3254 10.0832 10.0832 10.5164 10.5164 10.9407 10.9407 14.0857 14.0857 15.2153 15.2157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2616 PWs) bands (ev): -25.0054 -25.0054 -7.8053 -7.8053 -6.7133 -6.7133 -6.6072 -6.6072 2.1061 2.1061 2.1307 2.1307 2.3375 2.3375 2.3690 2.3690 3.3543 3.3543 3.7998 3.7998 4.1267 4.1267 4.2556 4.2556 4.3063 4.3063 4.5493 4.5493 4.7287 4.7287 7.9028 7.9028 10.1200 10.1200 12.4523 12.4523 13.5031 13.5031 14.3135 14.3136 14.4990 14.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1820 ( 2618 PWs) bands (ev): -25.0020 -25.0020 -7.8157 -7.8157 -6.7055 -6.7055 -6.6486 -6.6486 2.0962 2.0962 2.1364 2.1364 2.3394 2.3394 2.3711 2.3711 3.4425 3.4425 3.8038 3.8038 4.1646 4.1646 4.3044 4.3044 4.3510 4.3510 4.5627 4.5627 4.7445 4.7445 8.0148 8.0148 10.2498 10.2498 12.1887 12.1887 13.2119 13.2119 13.7465 13.7465 14.8864 14.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3640 ( 2620 PWs) bands (ev): -24.9943 -24.9943 -7.8435 -7.8435 -6.7369 -6.7369 -6.6845 -6.6845 2.0755 2.0755 2.1469 2.1469 2.3415 2.3415 2.3662 2.3662 3.5466 3.5466 3.8174 3.8174 4.2281 4.2281 4.3608 4.3608 4.5293 4.5293 4.6220 4.6220 4.9598 4.9598 8.3519 8.3519 10.2836 10.2836 10.9808 10.9808 12.8464 12.8464 13.9772 13.9772 14.4696 14.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5460 ( 2605 PWs) bands (ev): -24.9881 -24.9881 -7.8708 -7.8708 -6.7971 -6.7971 -6.6700 -6.6700 2.0612 2.0612 2.1537 2.1537 2.3296 2.3296 2.3648 2.3648 3.5705 3.5705 3.8134 3.8134 4.2522 4.2522 4.3811 4.3811 4.6182 4.6182 4.6906 4.6906 5.5224 5.5224 8.7886 8.7886 9.2373 9.2373 10.9002 10.9002 12.0677 12.0677 13.7004 13.7004 14.7380 14.7380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2622 PWs) bands (ev): -25.0048 -25.0048 -7.8123 -7.8123 -6.7270 -6.7270 -6.6111 -6.6111 2.0276 2.0276 2.0972 2.0972 2.3516 2.3516 2.3774 2.3774 3.5261 3.5261 3.9107 3.9107 4.0772 4.0772 4.2439 4.2439 4.5202 4.5202 4.8478 4.8478 5.2112 5.2112 6.5310 6.5310 9.3010 9.3010 12.6996 12.6996 13.6152 13.6152 14.1613 14.1613 14.4910 14.4910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1820 ( 2611 PWs) bands (ev): -25.0014 -25.0014 -7.8218 -7.8218 -6.7187 -6.7187 -6.6514 -6.6514 2.0342 2.0342 2.0979 2.0979 2.3566 2.3566 2.3774 2.3774 3.5361 3.5361 3.9089 3.9089 4.1223 4.1223 4.3125 4.3125 4.5112 4.5112 4.8525 4.8525 5.3147 5.3147 6.6274 6.6274 9.4682 9.4682 12.5498 12.5498 13.0302 13.0302 14.1275 14.1275 14.5568 14.5568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3640 ( 2618 PWs) bands (ev): -24.9938 -24.9938 -7.8475 -7.8475 -6.7384 -6.7384 -6.6958 -6.6958 2.0456 2.0456 2.1012 2.1012 2.3481 2.3481 2.3800 2.3800 3.5404 3.5404 3.8985 3.8985 4.2127 4.2127 4.4678 4.4678 4.5319 4.5319 4.8709 4.8709 5.6136 5.6136 6.9369 6.9369 9.8512 9.8512 11.3921 11.3921 12.1628 12.1628 14.3852 14.3852 14.7378 14.7378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5460 ( 2612 PWs) bands (ev): -24.9876 -24.9876 -7.8729 -7.8729 -6.7968 -6.7968 -6.6809 -6.6809 2.0515 2.0515 2.1055 2.1055 2.3274 2.3274 2.3824 2.3824 3.5343 3.5343 3.8828 3.8828 4.2635 4.2635 4.4845 4.4845 4.6692 4.6692 4.8985 4.8985 5.9951 5.9951 7.3619 7.3619 10.0243 10.0243 10.4216 10.4216 11.2150 11.2150 14.3070 14.3070 15.1282 15.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2628 PWs) bands (ev): -25.0046 -25.0046 -7.8143 -7.8143 -6.7305 -6.7305 -6.6134 -6.6134 1.9776 1.9776 2.0902 2.0902 2.3609 2.3609 2.3900 2.3900 3.5209 3.5209 3.9743 3.9743 4.0131 4.0131 4.2146 4.2146 4.5633 4.5633 5.0663 5.0663 5.8636 5.8636 6.0698 6.0698 8.2620 8.2620 13.2872 13.2872 13.9504 13.9504 14.3547 14.3547 14.3810 14.3810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1820 ( 2610 PWs) bands (ev): -25.0012 -25.0012 -7.8236 -7.8236 -6.7215 -6.7215 -6.6538 -6.6538 1.9901 1.9901 2.0937 2.0937 2.3705 2.3705 2.3823 2.3823 3.5403 3.5403 3.9443 3.9443 4.0691 4.0691 4.2973 4.2973 4.5536 4.5536 5.0654 5.0654 5.9256 5.9256 6.0979 6.0979 8.5782 8.5782 13.0731 13.0731 13.2022 13.2022 13.6283 13.6283 14.9804 14.9808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3640 ( 2601 PWs) bands (ev): -24.9936 -24.9936 -7.8488 -7.8488 -6.7372 -6.7372 -6.7013 -6.7013 2.0164 2.0164 2.1012 2.1012 2.3514 2.3514 2.3859 2.3859 3.5696 3.5696 3.9091 3.9091 4.1647 4.1647 4.5022 4.5022 4.5392 4.5392 5.0624 5.0624 6.1585 6.1585 6.2328 6.2328 9.3639 9.3639 11.7518 11.7518 11.8346 11.8346 14.3934 14.3934 15.4831 15.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5460 ( 2613 PWs) bands (ev): -24.9875 -24.9875 -7.8737 -7.8737 -6.7965 -6.7965 -6.6850 -6.6850 2.0356 2.0356 2.1071 2.1071 2.3166 2.3166 2.3933 2.3933 3.5832 3.5832 3.8863 3.8863 4.2230 4.2230 4.5363 4.5363 4.6641 4.6641 5.0597 5.0597 6.4755 6.4755 6.4998 6.4998 10.0598 10.0598 10.7269 10.7269 10.8763 10.8763 14.6396 14.6396 15.3086 15.3086 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 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6827 ev ! total energy = -269.65995491 Ry Harris-Foulkes estimate = -269.65995492 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.28072962 Ry hartree contribution = 44.70639818 Ry xc contribution = -82.38722382 Ry ewald contribution = -193.69832484 Ry smearing contrib. (-TS) = -0.00007480 Ry convergence has been achieved in 8 iterations Writing output data file SrHg2.save init_run : 0.76s CPU 0.86s WALL ( 1 calls) electrons : 19.90s CPU 20.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.53s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 16.37s CPU 16.74s WALL ( 9 calls) sum_band : 2.87s CPU 2.90s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.67s CPU 0.68s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 532 calls) cegterg : 15.75s CPU 16.06s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.77s WALL ( 252 calls) addusdens : 0.55s CPU 0.55s WALL ( 9 calls) Called by *egterg: h_psi : 8.73s CPU 8.92s WALL ( 1291 calls) s_psi : 0.56s CPU 0.55s WALL ( 1291 calls) g_psi : 0.03s CPU 0.02s WALL ( 1011 calls) cdiaghg : 5.66s CPU 5.65s WALL ( 1235 calls) cegterg:over : 0.47s CPU 0.49s WALL ( 1011 calls) cegterg:upda : 0.26s CPU 0.34s WALL ( 1011 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 280 calls) cdiaghg:chol : 0.35s CPU 0.31s WALL ( 1235 calls) cdiaghg:inve : 0.19s CPU 0.16s WALL ( 1235 calls) cdiaghg:para : 0.35s CPU 0.33s WALL ( 2470 calls) Called by h_psi: h_psi:vloc : 7.52s CPU 7.63s WALL ( 1291 calls) h_psi:vnl : 1.20s CPU 1.27s WALL ( 1291 calls) add_vuspsi : 0.62s CPU 0.66s WALL ( 1291 calls) General routines calbec : 0.74s CPU 0.75s WALL ( 1543 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.78s CPU 7.90s WALL ( 158632 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.92s CPU 3.94s WALL ( 158977 calls) PWSCF : 23.28s CPU 24.69s WALL This run was terminated on: 18:57:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=