Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:17 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 23 12 3 1467 570 89 Max 24 13 4 1484 595 104 Sum 847 463 139 53103 20907 3535 bravais-lattice index = 14 lattice parameter (alat) = 6.1700 a.u. unit-cell volume = 531.8618 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.169955 celldm(2)= 1.000000 celldm(3)= 2.614701 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 2.614701 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.382453 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 3 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 S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) C 4.00 12.01070 C( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1274843), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1274843), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1274843), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1274843), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1274843), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1274843), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1274843), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1274843), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1274843), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1274843), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1274843), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1274843), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.1274843), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.1274843), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.1274843), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.1274843), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.1274843), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.1274843), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.1274843), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 53103 G-vectors FFT dimensions: ( 36, 36, 96) Smooth grid: 20907 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 156, 50) NL pseudopotentials 0.18 Mb ( 78, 150) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1484) G-vector shells 0.01 Mb ( 696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 156, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.23 Mb ( 150, 2, 50) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 41.99824, renormalised to 42.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.6 secs total energy = -335.36839236 Ry Harris-Foulkes estimate = -336.04089488 Ry estimated scf accuracy < 0.87657707 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.7 secs total energy = -335.46862652 Ry Harris-Foulkes estimate = -336.25477105 Ry estimated scf accuracy < 1.80018357 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -335.76576209 Ry Harris-Foulkes estimate = -335.86927799 Ry estimated scf accuracy < 0.45923696 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.5 total cpu time spent up to now is 13.5 secs total energy = -335.81812469 Ry Harris-Foulkes estimate = -335.82573918 Ry estimated scf accuracy < 0.02696280 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 2.5 total cpu time spent up to now is 15.8 secs total energy = -335.82264206 Ry Harris-Foulkes estimate = -335.82295139 Ry estimated scf accuracy < 0.00108570 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 7.0 total cpu time spent up to now is 19.5 secs total energy = -335.82282060 Ry Harris-Foulkes estimate = -335.82289040 Ry estimated scf accuracy < 0.00012122 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 21.9 secs total energy = -335.82284237 Ry Harris-Foulkes estimate = -335.82284372 Ry estimated scf accuracy < 0.00000375 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-09, avg # of iterations = 3.7 total cpu time spent up to now is 24.8 secs total energy = -335.82284353 Ry Harris-Foulkes estimate = -335.82284364 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 2.3 total cpu time spent up to now is 27.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2639 PWs) bands (ev): -55.4058 -55.4058 -55.3719 -55.3719 -28.2656 -28.2656 -28.1563 -28.1563 -19.7299 -19.7299 -19.4251 -19.4251 -19.3510 -19.3510 -19.3478 -19.3478 -1.3521 -1.3521 -0.1698 -0.1698 0.8478 0.8478 6.2275 6.2275 8.1997 8.1997 8.4733 8.4733 8.5700 8.5700 11.4309 11.4309 11.5996 11.5996 12.1773 12.1773 12.4067 12.4067 12.6598 12.6598 12.8694 12.8694 13.2119 13.2119 13.3235 13.3235 15.0154 15.0154 15.1071 15.1071 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1275 ( 2668 PWs) bands (ev): -55.4059 -55.4059 -55.3719 -55.3719 -28.2659 -28.2659 -28.1567 -28.1567 -19.7299 -19.7299 -19.4255 -19.4255 -19.3512 -19.3512 -19.3482 -19.3482 -1.1562 -1.1562 -0.6274 -0.6274 1.2086 1.2086 5.7641 5.7641 8.4690 8.4690 8.5654 8.5654 9.1364 9.1364 10.9502 10.9502 11.4884 11.4884 11.6872 11.6872 12.5603 12.5603 12.7125 12.7125 12.9827 12.9827 13.1169 13.1169 13.2310 13.2310 15.0281 15.0282 15.1001 15.1001 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 0.6862 0.6862 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2647 PWs) bands (ev): -55.4028 -55.4028 -55.3707 -55.3707 -28.2711 -28.2711 -28.1680 -28.1680 -19.7295 -19.7295 -19.4680 -19.4680 -19.3866 -19.3866 -19.3492 -19.3492 -1.1518 -1.1518 -0.0435 -0.0435 0.9173 0.9173 6.4875 6.4875 7.5987 7.5987 8.6033 8.6033 9.0521 9.0521 10.7412 10.7412 11.4823 11.4823 11.6618 11.6618 11.9487 11.9487 12.1486 12.1486 12.5052 12.5052 13.4427 13.4427 13.6561 13.6561 15.0549 15.0549 15.3766 15.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1275 ( 2638 PWs) bands (ev): -55.4028 -55.4028 -55.3706 -55.3706 -28.2711 -28.2711 -28.1679 -28.1679 -19.7293 -19.7293 -19.4680 -19.4680 -19.3866 -19.3866 -19.3492 -19.3492 -0.9671 -0.9671 -0.4649 -0.4649 1.2298 1.2298 6.0308 6.0308 8.0534 8.0534 8.6052 8.6052 9.3658 9.3658 10.6939 10.6939 11.2254 11.2254 11.5333 11.5333 11.6475 11.6475 12.1236 12.1236 12.6070 12.6070 13.3945 13.3945 13.7682 13.7682 15.0871 15.0871 15.3911 15.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2633 PWs) bands (ev): -55.3948 -55.3948 -55.3677 -55.3677 -28.2837 -28.2837 -28.1981 -28.1981 -19.7340 -19.7340 -19.5636 -19.5636 -19.4720 -19.4720 -19.3595 -19.3595 -0.6130 -0.6130 0.2780 0.2780 1.0987 1.0987 6.9198 6.9198 7.3388 7.3388 8.7341 8.7341 9.1212 9.1212 9.6164 9.6164 10.2869 10.2869 11.0789 11.0789 11.2592 11.2592 11.8783 11.8783 11.9844 11.9844 13.8864 13.8864 14.0704 14.0704 15.0586 15.0586 15.5823 15.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1275 ( 2632 PWs) bands (ev): -55.3948 -55.3948 -55.3677 -55.3677 -28.2837 -28.2837 -28.1981 -28.1981 -19.7340 -19.7340 -19.5636 -19.5636 -19.4720 -19.4720 -19.3595 -19.3595 -0.4715 -0.4715 -0.0255 -0.0255 1.2916 1.2916 6.6060 6.6060 7.6614 7.6614 8.7368 8.7368 8.9613 8.9613 9.9031 9.9031 10.4401 10.4401 10.7899 10.7899 11.4470 11.4470 11.7145 11.7145 11.8283 11.8283 13.7988 13.7988 13.9691 13.9691 15.1295 15.1296 15.8361 15.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2619 PWs) bands (ev): -55.3849 -55.3849 -55.3652 -55.3652 -28.2956 -28.2956 -28.2350 -28.2350 -19.7568 -19.7568 -19.6725 -19.6725 -19.5351 -19.5351 -19.3806 -19.3806 0.0738 0.0738 0.5941 0.5941 1.4068 1.4068 6.5821 6.5821 7.9134 7.9134 8.2903 8.2903 8.7141 8.7141 8.9672 8.9672 9.5071 9.5071 10.5883 10.5883 11.1205 11.1205 11.3306 11.3306 11.7948 11.7948 14.6849 14.6849 14.7885 14.7885 15.2035 15.2035 15.7894 15.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1275 ( 2624 PWs) bands (ev): -55.3848 -55.3848 -55.3652 -55.3652 -28.2958 -28.2958 -28.2349 -28.2349 -19.7569 -19.7569 -19.6725 -19.6725 -19.5352 -19.5352 -19.3804 -19.3804 0.1013 0.1013 0.5479 0.5479 1.4246 1.4246 6.6005 6.6005 7.9560 7.9560 8.1526 8.1526 8.6753 8.6753 8.8650 8.8650 10.0157 10.0157 10.5639 10.5639 10.9536 10.9536 11.2590 11.2590 11.7426 11.7426 14.4406 14.4406 14.7686 14.7686 15.0410 15.0410 16.0934 16.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2606 PWs) bands (ev): -55.3772 -55.3772 -55.3646 -55.3646 -28.3001 -28.3001 -28.2626 -28.2626 -19.7793 -19.7793 -19.7533 -19.7533 -19.5510 -19.5510 -19.3983 -19.3983 0.5861 0.5861 0.7086 0.7086 1.7985 1.7985 6.0301 6.0301 7.6219 7.6219 8.1177 8.1177 8.4981 8.4981 8.7745 8.7745 9.5583 9.5583 10.5548 10.5548 10.8227 10.8227 11.3331 11.3331 11.6179 11.6179 14.8603 14.8603 15.5304 15.5304 16.0658 16.0658 16.2512 16.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1275 ( 2610 PWs) bands (ev): -55.3772 -55.3772 -55.3646 -55.3646 -28.3001 -28.3001 -28.2626 -28.2626 -19.7793 -19.7793 -19.7533 -19.7533 -19.5511 -19.5511 -19.3984 -19.3984 0.4578 0.4578 0.8991 0.8991 1.7288 1.7288 5.9661 5.9661 7.7833 7.7833 8.1728 8.1728 8.4940 8.4940 8.7431 8.7431 9.5547 9.5547 10.4806 10.4806 10.7637 10.7637 11.0743 11.0743 11.9186 11.9186 14.8055 14.8055 15.5101 15.5101 15.8068 15.8068 16.3010 16.3012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2645 PWs) bands (ev): -55.3972 -55.3972 -55.3686 -55.3686 -28.2801 -28.2801 -28.1889 -28.1889 -19.7309 -19.7309 -19.5357 -19.5357 -19.4464 -19.4464 -19.3578 -19.3578 -0.7816 -0.7816 0.1849 0.1849 1.0378 1.0378 6.9506 6.9506 7.2206 7.2206 8.6772 8.6772 9.2348 9.2348 9.9406 9.9406 10.6223 10.6223 11.2704 11.2704 11.3460 11.3460 11.5812 11.5812 12.6432 12.6432 13.2645 13.2645 14.0983 14.0983 15.1824 15.1824 15.5734 15.5734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1275 ( 2639 PWs) bands (ev): -55.3972 -55.3972 -55.3686 -55.3686 -28.2800 -28.2800 -28.1889 -28.1889 -19.7308 -19.7308 -19.5357 -19.5357 -19.4464 -19.4464 -19.3579 -19.3579 -0.6359 -0.6359 -0.1389 -0.1389 1.2519 1.2519 6.5420 6.5420 7.6803 7.6803 8.6108 8.6108 9.1896 9.1896 10.2721 10.2721 10.5289 10.5289 10.9351 10.9351 11.3775 11.3775 11.6837 11.6837 12.6746 12.6746 12.8757 12.8757 14.4863 14.4863 15.3710 15.3710 15.5438 15.5438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2622 PWs) bands (ev): -55.3882 -55.3882 -55.3659 -55.3659 -28.2921 -28.2921 -28.2224 -28.2224 -19.7428 -19.7428 -19.6339 -19.6339 -19.5186 -19.5186 -19.3808 -19.3808 -0.1639 -0.1639 0.5352 0.5352 1.2488 1.2488 6.9112 6.9112 7.6749 7.6749 8.6360 8.6360 8.7203 8.7203 9.1635 9.1635 9.7472 9.7472 10.4887 10.4887 10.9365 10.9365 11.2604 11.2604 12.4272 12.4272 13.5697 13.5697 14.6838 14.6838 15.2429 15.2429 15.7954 15.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1275 ( 2635 PWs) bands (ev): -55.3883 -55.3883 -55.3659 -55.3659 -28.2922 -28.2922 -28.2225 -28.2225 -19.7429 -19.7429 -19.6340 -19.6340 -19.5187 -19.5187 -19.3809 -19.3809 -0.0889 -0.0889 0.3799 0.3799 1.3353 1.3353 6.9252 6.9252 7.6841 7.6841 8.3273 8.3273 8.7920 8.7920 9.2551 9.2551 10.1767 10.1767 10.4120 10.4120 10.8739 10.8739 11.2918 11.2918 12.0884 12.0884 13.3632 13.3632 15.1218 15.1218 15.3590 15.3590 15.7969 15.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2617 PWs) bands (ev): -55.3792 -55.3792 -55.3646 -55.3646 -28.2996 -28.2996 -28.2553 -28.2553 -19.7723 -19.7723 -19.7183 -19.7183 -19.5546 -19.5546 -19.4075 -19.4075 0.4466 0.4466 0.7675 0.7675 1.5975 1.5975 6.4725 6.4725 7.7887 7.7887 8.1589 8.1589 8.5289 8.5289 8.8969 8.8969 9.4961 9.4961 10.1822 10.1822 10.5177 10.5177 11.1265 11.1265 12.0362 12.0362 14.4506 14.4506 15.0348 15.0348 15.8657 15.8657 16.1072 16.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1275 ( 2610 PWs) bands (ev): -55.3792 -55.3792 -55.3646 -55.3646 -28.2996 -28.2996 -28.2553 -28.2553 -19.7723 -19.7723 -19.7182 -19.7182 -19.5545 -19.5545 -19.4074 -19.4074 0.4037 0.4037 0.8470 0.8470 1.5564 1.5564 6.4515 6.4515 7.9481 7.9481 8.0518 8.0518 8.4969 8.4969 8.7736 8.7736 9.8357 9.8357 10.1863 10.1863 10.4044 10.4044 11.0601 11.0601 11.9605 11.9605 14.3100 14.3100 15.2605 15.2605 15.8756 15.8757 16.1100 16.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2606 PWs) bands (ev): -55.3748 -55.3748 -55.3649 -55.3649 -28.3001 -28.3001 -28.2709 -28.2709 -19.7898 -19.7898 -19.7511 -19.7511 -19.5601 -19.5601 -19.4199 -19.4199 0.7321 0.7321 0.7937 0.7937 1.8379 1.8379 6.1141 6.1141 7.5283 7.5283 8.2177 8.2177 8.4548 8.4548 8.7571 8.7571 9.6537 9.6537 10.1529 10.1529 10.3656 10.3656 11.1016 11.1016 11.8191 11.8191 15.1953 15.1953 15.3063 15.3063 15.7887 15.7887 16.4974 16.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1275 ( 2607 PWs) bands (ev): -55.3748 -55.3748 -55.3649 -55.3649 -28.3000 -28.3000 -28.2709 -28.2709 -19.7898 -19.7898 -19.7511 -19.7511 -19.5601 -19.5601 -19.4199 -19.4199 0.6085 0.6085 0.9553 0.9553 1.7998 1.7998 6.0070 6.0070 7.7318 7.7318 8.2590 8.2590 8.5108 8.5108 8.8086 8.8086 9.3404 9.3404 10.1766 10.1766 10.4473 10.4473 10.9063 10.9063 12.0410 12.0410 15.0463 15.0463 15.2563 15.2563 15.6719 15.6719 16.4731 16.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2601 PWs) bands (ev): -55.3799 -55.3799 -55.3646 -55.3646 -28.2992 -28.2992 -28.2523 -28.2523 -19.7641 -19.7641 -19.7000 -19.7000 -19.5571 -19.5571 -19.4205 -19.4205 0.3879 0.3879 0.8521 0.8521 1.4546 1.4546 6.9225 6.9225 7.7800 7.7800 8.1910 8.1910 8.5002 8.5002 9.1526 9.1526 9.2829 9.2829 9.7631 9.7631 10.4281 10.4281 10.8558 10.8558 13.0225 13.0225 13.1492 13.1492 14.7975 14.7975 15.9940 15.9940 16.3043 16.3043 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 0.1049 0.1049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1275 ( 2611 PWs) bands (ev): -55.3799 -55.3799 -55.3646 -55.3646 -28.2993 -28.2993 -28.2523 -28.2523 -19.7642 -19.7642 -19.7000 -19.7000 -19.5572 -19.5572 -19.4206 -19.4206 0.3913 0.3913 0.8477 0.8477 1.4553 1.4553 6.8964 6.8964 7.8670 7.8670 8.0400 8.0400 8.5605 8.5605 8.9214 8.9214 9.5681 9.5681 10.0671 10.0671 10.3393 10.3393 10.7188 10.7188 12.5651 12.5651 13.3204 13.3204 15.2264 15.2264 15.8066 15.8066 16.1157 16.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2608 PWs) bands (ev): -55.3730 -55.3730 -55.3653 -55.3653 -28.2997 -28.2997 -28.2762 -28.2762 -19.7963 -19.7963 -19.7248 -19.7248 -19.5732 -19.5732 -19.4551 -19.4551 0.7978 0.7978 0.9893 0.9893 1.7083 1.7083 6.6728 6.6728 7.5401 7.5401 8.2043 8.2043 8.5318 8.5318 8.7809 8.7809 9.3376 9.3376 9.6521 9.6521 9.9718 9.9718 10.6424 10.6424 12.6132 12.6132 14.0101 14.0101 15.3154 15.3154 15.5081 15.5081 16.2702 16.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1275 ( 2619 PWs) bands (ev): -55.3731 -55.3731 -55.3653 -55.3653 -28.2997 -28.2997 -28.2764 -28.2764 -19.7964 -19.7964 -19.7248 -19.7248 -19.5732 -19.5732 -19.4551 -19.4551 0.7623 0.7623 1.0379 1.0379 1.6956 1.6956 6.6141 6.6141 7.7051 7.7051 8.1297 8.1297 8.4904 8.4904 8.7926 8.7926 9.3861 9.3861 9.5052 9.5052 10.1669 10.1669 10.5118 10.5118 12.6903 12.6903 14.1490 14.1490 15.2367 15.2367 15.6399 15.6399 15.7468 15.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2604 PWs) bands (ev): -55.3681 -55.3681 -55.3681 -55.3681 -28.2940 -28.2940 -28.2902 -28.2902 -19.8086 -19.8086 -19.7173 -19.7173 -19.5793 -19.5793 -19.4829 -19.4829 0.9918 0.9918 1.0499 1.0499 1.7295 1.7295 7.0817 7.0817 7.2523 7.2523 8.1179 8.1179 8.5007 8.5007 8.8671 8.8671 9.0607 9.0607 9.3828 9.3828 10.1593 10.1593 10.1882 10.1882 13.4112 13.4112 13.9345 13.9345 14.0863 14.0863 15.9065 15.9065 16.1311 16.1317 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 0.0000 0.0000 k = 0.3333 0.5774 0.1275 ( 2610 PWs) bands (ev): -55.3681 -55.3681 -55.3681 -55.3681 -28.2940 -28.2940 -28.2902 -28.2902 -19.8087 -19.8087 -19.7173 -19.7173 -19.5793 -19.5793 -19.4828 -19.4828 0.9914 0.9914 1.0489 1.0489 1.7295 1.7295 7.0908 7.0908 7.2976 7.2976 8.1200 8.1200 8.5895 8.5895 8.8386 8.8386 8.9224 8.9224 9.2305 9.2305 10.1891 10.1891 10.2855 10.2855 13.8393 13.8393 13.9580 13.9580 14.0733 14.0733 15.5276 15.5276 16.0093 16.0099 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 0.0000 0.0000 k = 0.0000 0.1283-0.1275 ( 2638 PWs) bands (ev): -55.4028 -55.4028 -55.3706 -55.3706 -28.2711 -28.2711 -28.1679 -28.1679 -19.7293 -19.7293 -19.4680 -19.4680 -19.3865 -19.3865 -19.3492 -19.3492 -0.9726 -0.9726 -0.4547 -0.4547 1.2212 1.2212 6.0500 6.0500 8.0886 8.0886 8.6052 8.6052 9.2249 9.2249 10.7464 10.7464 11.1540 11.1540 11.6378 11.6378 11.7825 11.7825 12.0797 12.0797 12.4661 12.4661 13.4699 13.4699 13.8961 13.8961 15.0773 15.0773 15.3400 15.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1275 ( 2632 PWs) bands (ev): -55.3948 -55.3948 -55.3677 -55.3677 -28.2836 -28.2836 -28.1982 -28.1982 -19.7339 -19.7339 -19.5635 -19.5635 -19.4720 -19.4720 -19.3596 -19.3596 -0.5061 -0.5061 0.0449 0.0449 1.2381 1.2381 6.8228 6.8228 7.5366 7.5366 8.7050 8.7050 8.8039 8.8039 9.7291 9.7291 10.5098 10.5098 11.2094 11.2094 11.2729 11.2729 11.5061 11.5061 12.0160 12.0160 13.8838 13.8838 14.4800 14.4800 14.9553 14.9553 15.3301 15.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1275 ( 2624 PWs) bands (ev): -55.3849 -55.3849 -55.3652 -55.3652 -28.2957 -28.2957 -28.2351 -28.2351 -19.7569 -19.7569 -19.6725 -19.6725 -19.5351 -19.5351 -19.3806 -19.3806 0.0635 0.0635 0.6428 0.6428 1.3533 1.3533 6.6518 6.6518 7.9922 7.9922 8.1494 8.1494 8.7317 8.7317 8.8789 8.8789 9.6890 9.6890 10.5533 10.5533 10.9914 10.9914 11.2078 11.2078 12.0271 12.0271 14.6262 14.6262 14.7811 14.7811 14.9588 14.9588 15.8930 15.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1275 ( 2610 PWs) bands (ev): -55.3773 -55.3773 -55.3646 -55.3646 -28.3001 -28.3001 -28.2626 -28.2626 -19.7793 -19.7793 -19.7533 -19.7533 -19.5510 -19.5510 -19.3984 -19.3984 0.4740 0.4740 0.8665 0.8665 1.7517 1.7517 5.8979 5.8979 7.7261 7.7261 8.3896 8.3896 8.6982 8.6982 8.8868 8.8868 9.0880 9.0880 10.3411 10.3411 10.8618 10.8618 11.0476 11.0476 12.0267 12.0267 14.7652 14.7652 15.4610 15.4610 15.7753 15.7753 16.1749 16.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1275 ( 2635 PWs) bands (ev): -55.3882 -55.3882 -55.3659 -55.3659 -28.2923 -28.2923 -28.2225 -28.2225 -19.7429 -19.7429 -19.6340 -19.6340 -19.5187 -19.5187 -19.3809 -19.3809 -0.1150 -0.1150 0.4413 0.4413 1.2893 1.2893 7.1400 7.1400 7.4900 7.4900 8.3067 8.3067 8.8045 8.8045 9.2145 9.2145 9.9973 9.9973 10.7039 10.7039 10.8171 10.8171 11.1797 11.1797 12.2365 12.2365 13.4261 13.4261 15.0507 15.0507 15.3681 15.3681 15.8596 15.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1275 ( 2610 PWs) bands (ev): -55.3792 -55.3792 -55.3646 -55.3646 -28.2997 -28.2997 -28.2552 -28.2552 -19.7723 -19.7723 -19.7182 -19.7182 -19.5545 -19.5545 -19.4074 -19.4074 0.4049 0.4049 0.8466 0.8466 1.5562 1.5562 6.3870 6.3870 7.8794 7.8794 8.2955 8.2955 8.5846 8.5846 8.8870 8.8870 9.3252 9.3252 10.2780 10.2780 10.5448 10.5448 10.9129 10.9129 12.1590 12.1590 14.1926 14.1926 15.0399 15.0399 15.8808 15.8808 16.2654 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1275 ( 2619 PWs) bands (ev): -55.3731 -55.3731 -55.3653 -55.3653 -28.2997 -28.2997 -28.2764 -28.2764 -19.7964 -19.7964 -19.7248 -19.7248 -19.5732 -19.5732 -19.4551 -19.4551 0.7813 0.7813 1.0067 1.0067 1.7100 1.7100 6.5913 6.5913 7.6490 7.6490 8.1961 8.1961 8.5368 8.5368 8.9457 8.9457 9.1539 9.1539 9.5537 9.5537 10.2280 10.2280 10.4162 10.4162 12.8393 12.8393 13.8971 13.8971 15.2910 15.2910 15.4926 15.4926 16.0289 16.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9934 ev ! total energy = -335.82284358 Ry Harris-Foulkes estimate = -335.82284359 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.29887453 Ry hartree contribution = 79.43156190 Ry xc contribution = -96.40050316 Ry ewald contribution = -196.55500075 Ry smearing contrib. (-TS) = -0.00002704 Ry convergence has been achieved in 9 iterations Writing output data file Ta2CS2.save init_run : 0.97s CPU 1.06s WALL ( 1 calls) electrons : 22.98s CPU 23.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.73s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 18.81s CPU 19.42s WALL ( 9 calls) sum_band : 3.48s CPU 3.53s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.68s CPU 0.71s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 589 calls) cegterg : 17.98s CPU 18.31s WALL ( 279 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.18s WALL ( 279 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 10.01s CPU 10.20s WALL ( 1219 calls) s_psi : 0.90s CPU 0.92s WALL ( 1219 calls) g_psi : 0.04s CPU 0.02s WALL ( 909 calls) cdiaghg : 6.04s CPU 6.18s WALL ( 1188 calls) cegterg:over : 0.53s CPU 0.51s WALL ( 909 calls) cegterg:upda : 0.36s CPU 0.39s WALL ( 909 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 279 calls) cdiaghg:chol : 0.35s CPU 0.35s WALL ( 1188 calls) cdiaghg:inve : 0.21s CPU 0.21s WALL ( 1188 calls) cdiaghg:para : 0.27s CPU 0.35s WALL ( 2376 calls) Called by h_psi: h_psi:vloc : 8.07s CPU 8.22s WALL ( 1219 calls) h_psi:vnl : 1.92s CPU 1.95s WALL ( 1219 calls) add_vuspsi : 1.09s CPU 1.06s WALL ( 1219 calls) General routines calbec : 1.10s CPU 1.17s WALL ( 1498 calls) fft : 0.04s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 8.89s CPU 9.13s WALL ( 181792 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.08s CPU 4.11s WALL ( 182162 calls) PWSCF : 27.02s CPU 29.80s WALL This run was terminated on: 17:31:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=