Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:59 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 30 18 5 1815 788 123 Max 32 19 6 1823 806 132 Sum 1111 649 187 65447 28591 4615 bravais-lattice index = 14 lattice parameter (alat) = 6.9999 a.u. unit-cell volume = 655.9959 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 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)= 6.999923 celldm(2)= 1.000000 celldm(3)= 2.208466 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 2.208466 ) 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 0.452803 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1509343), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1509343), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1509343), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1509343), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1509343), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1509343), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1509343), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1509343), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1509343), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1509343), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1509343), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1509343), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1509343), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1509343), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1509343), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 65447 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 28591 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 58) NL pseudopotentials 0.23 Mb ( 110, 138) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1816) G-vector shells 0.01 Mb ( 807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 220, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 138, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.99180, renormalised to 48.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -284.96160257 Ry Harris-Foulkes estimate = -286.56468702 Ry estimated scf accuracy < 2.13813448 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.5 secs total energy = -284.64105633 Ry Harris-Foulkes estimate = -287.07805578 Ry estimated scf accuracy < 6.11555175 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.6 secs total energy = -285.94060171 Ry Harris-Foulkes estimate = -286.10188025 Ry estimated scf accuracy < 0.44164993 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 3.9 total cpu time spent up to now is 14.0 secs total energy = -285.98293846 Ry Harris-Foulkes estimate = -285.99929738 Ry estimated scf accuracy < 0.04410787 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 5.8 total cpu time spent up to now is 17.5 secs total energy = -285.99386924 Ry Harris-Foulkes estimate = -285.99504260 Ry estimated scf accuracy < 0.00223684 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 5.6 total cpu time spent up to now is 21.1 secs total energy = -285.99444223 Ry Harris-Foulkes estimate = -285.99519398 Ry estimated scf accuracy < 0.00190910 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 2.6 total cpu time spent up to now is 23.3 secs total energy = -285.99475945 Ry Harris-Foulkes estimate = -285.99476544 Ry estimated scf accuracy < 0.00001501 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 5.0 total cpu time spent up to now is 26.7 secs total energy = -285.99477820 Ry Harris-Foulkes estimate = -285.99478681 Ry estimated scf accuracy < 0.00002118 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 29.4 secs total energy = -285.99478225 Ry Harris-Foulkes estimate = -285.99478270 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.7 secs total energy = -285.99478244 Ry Harris-Foulkes estimate = -285.99478244 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 4.3 total cpu time spent up to now is 35.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3651 PWs) bands (ev): -32.6683 -32.6683 -32.6211 -32.6211 -13.8771 -13.8771 -13.5513 -13.5513 -12.6201 -12.6201 -12.1595 -12.1595 -12.1332 -12.1332 -12.0627 -12.0627 -9.6306 -9.6306 -8.7348 -8.7348 -8.4014 -8.4014 -7.5107 -7.5107 1.6725 1.6725 2.9292 2.9292 3.7587 3.7587 3.7650 3.7650 4.3059 4.3059 4.3315 4.3315 4.7281 4.7281 5.2639 5.2639 5.2861 5.2861 6.7561 6.7561 7.4372 7.4372 7.4734 7.4734 11.4784 11.4784 12.7671 12.7671 13.0350 13.0350 13.0508 13.0508 13.0626 13.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 ( 3580 PWs) bands (ev): -32.6683 -32.6683 -32.6212 -32.6212 -13.8720 -13.8720 -13.5556 -13.5556 -12.6139 -12.6139 -12.1778 -12.1778 -12.1332 -12.1332 -12.0625 -12.0625 -9.5271 -9.5271 -8.7313 -8.7313 -8.5941 -8.5941 -7.4075 -7.4075 1.6422 1.6422 2.9180 2.9180 3.6456 3.6456 3.6536 3.6536 4.6002 4.6002 4.6202 4.6202 4.8257 4.8257 5.0795 5.0795 5.1084 5.1084 6.6498 6.6498 7.4166 7.4166 7.4477 7.4477 11.6601 11.6601 12.9184 12.9184 13.0099 13.0099 13.0120 13.0121 13.2715 13.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3575 PWs) bands (ev): -32.6602 -32.6602 -32.6161 -32.6161 -13.8989 -13.8989 -13.6012 -13.6012 -12.6727 -12.6727 -12.2703 -12.2703 -12.1821 -12.1821 -12.1193 -12.1193 -9.5401 -9.5401 -8.5594 -8.5594 -8.3176 -8.3176 -7.5236 -7.5236 1.6263 1.6263 2.7785 2.7785 3.6643 3.6643 3.7811 3.7811 4.4239 4.4239 4.6099 4.6099 4.7250 4.7250 5.3535 5.3535 5.3855 5.3855 6.4191 6.4191 7.3552 7.3552 7.4444 7.4444 11.7752 11.7752 12.4075 12.4075 12.6620 12.6620 12.9411 12.9411 13.4453 13.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1509 ( 3582 PWs) bands (ev): -32.6602 -32.6602 -32.6162 -32.6162 -13.8956 -13.8956 -13.6044 -13.6044 -12.6682 -12.6682 -12.2792 -12.2792 -12.1819 -12.1819 -12.1214 -12.1214 -9.4753 -9.4753 -8.5626 -8.5626 -8.4532 -8.4532 -7.4383 -7.4383 1.5760 1.5760 2.8324 2.8324 3.6116 3.6116 3.6974 3.6974 4.4887 4.4887 4.7422 4.7422 4.9912 4.9912 5.1009 5.1009 5.3464 5.3464 6.4494 6.4494 7.2223 7.2223 7.4122 7.4122 11.9566 11.9566 12.6663 12.6663 12.7349 12.7349 13.0158 13.0158 13.2122 13.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3583 PWs) bands (ev): -32.6399 -32.6399 -32.6047 -32.6047 -13.9715 -13.9715 -13.7510 -13.7510 -12.7888 -12.7888 -12.5044 -12.5044 -12.2796 -12.2796 -12.1489 -12.1489 -9.4162 -9.4162 -8.2275 -8.2275 -8.1083 -8.1083 -7.5107 -7.5107 1.6050 1.6050 2.6833 2.6833 3.3398 3.3398 3.7809 3.7809 4.5228 4.5228 4.6972 4.6972 5.2577 5.2577 5.4226 5.4226 5.7145 5.7145 5.9197 5.9197 7.1272 7.1272 7.3405 7.3405 12.0063 12.0063 12.4817 12.4817 12.5722 12.5722 13.1383 13.1383 13.5682 13.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1509 ( 3584 PWs) bands (ev): -32.6399 -32.6399 -32.6047 -32.6047 -13.9712 -13.9712 -13.7523 -13.7523 -12.7872 -12.7872 -12.5070 -12.5070 -12.2722 -12.2722 -12.1526 -12.1526 -9.4232 -9.4232 -8.2282 -8.2282 -8.1134 -8.1134 -7.4965 -7.4965 1.5479 1.5479 2.7620 2.7620 3.2804 3.2804 3.7614 3.7614 4.5098 4.5098 4.8499 4.8499 5.2498 5.2498 5.4804 5.4804 5.6431 5.6431 5.9799 5.9799 7.0178 7.0178 7.2498 7.2498 12.2281 12.2281 12.4522 12.4522 12.5267 12.5267 13.4329 13.4329 13.5191 13.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3561 PWs) bands (ev): -32.6179 -32.6179 -32.5947 -32.5947 -14.0632 -14.0632 -13.9419 -13.9419 -12.8522 -12.8522 -12.6905 -12.6905 -12.3033 -12.3033 -12.1771 -12.1771 -9.3728 -9.3728 -8.0368 -8.0368 -7.9181 -7.9181 -7.3890 -7.3890 1.6975 1.6975 2.8419 2.8419 2.9639 2.9639 3.7359 3.7359 4.2162 4.2162 4.9996 4.9996 5.1272 5.1272 5.7550 5.7550 5.8987 5.8987 6.1252 6.1252 6.9031 6.9031 7.2194 7.2194 12.2792 12.2792 12.3636 12.3636 12.4905 12.4905 13.4951 13.4951 13.8551 13.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1509 ( 3576 PWs) bands (ev): -32.6179 -32.6179 -32.5947 -32.5947 -14.0645 -14.0645 -13.9419 -13.9419 -12.8533 -12.8533 -12.6888 -12.6888 -12.2989 -12.2989 -12.1764 -12.1764 -9.4072 -9.4072 -7.9849 -7.9849 -7.8796 -7.8796 -7.4489 -7.4489 1.6749 1.6749 2.7461 2.7461 2.9699 2.9699 3.7601 3.7601 4.5530 4.5530 4.9692 4.9692 5.0161 5.0161 5.6301 5.6301 6.0261 6.0261 6.1413 6.1413 6.8902 6.8902 7.0240 7.0240 12.1964 12.1964 12.4716 12.4716 12.7125 12.7125 13.5503 13.5503 13.9646 13.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3554 PWs) bands (ev): -32.6075 -32.6075 -32.5919 -32.5919 -14.0961 -14.0961 -14.0386 -14.0386 -12.8540 -12.8540 -12.7662 -12.7662 -12.2950 -12.2950 -12.1960 -12.1960 -9.3690 -9.3690 -8.0180 -8.0180 -7.8246 -7.8246 -7.3081 -7.3081 1.7698 1.7698 2.7950 2.7950 3.0530 3.0530 3.7095 3.7095 3.8863 3.8863 5.1023 5.1023 5.1490 5.1490 5.9099 5.9099 5.9164 5.9164 6.3022 6.3022 6.8201 6.8201 7.1635 7.1635 12.2335 12.2335 12.4739 12.4739 12.5355 12.5355 13.5559 13.5559 13.8220 13.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1509 ( 3562 PWs) bands (ev): -32.6075 -32.6075 -32.5919 -32.5919 -14.0986 -14.0986 -14.0368 -14.0368 -12.8561 -12.8561 -12.7634 -12.7634 -12.2941 -12.2941 -12.1937 -12.1937 -9.3927 -9.3927 -7.9793 -7.9793 -7.7974 -7.7974 -7.3536 -7.3536 1.7699 1.7699 2.6168 2.6168 3.0524 3.0524 3.7319 3.7319 4.3317 4.3317 4.9783 4.9783 5.0876 5.0876 5.6970 5.6970 6.2028 6.2028 6.3087 6.3087 6.8307 6.8307 6.8606 6.8606 12.2361 12.2361 12.6024 12.6024 12.7928 12.7928 13.4093 13.4093 13.8901 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3591 PWs) bands (ev): -32.6460 -32.6460 -32.6079 -32.6079 -13.9484 -13.9484 -13.6968 -13.6968 -12.7631 -12.7631 -12.4340 -12.4340 -12.2682 -12.2682 -12.1481 -12.1481 -9.4390 -9.4390 -8.3145 -8.3145 -8.1566 -8.1566 -7.5292 -7.5292 1.5981 1.5981 2.6857 2.6857 3.4618 3.4618 3.7701 3.7701 4.4658 4.4658 4.7482 4.7482 5.0891 5.0891 5.4976 5.4976 5.5368 5.5368 5.9933 5.9933 7.2084 7.2084 7.3697 7.3697 11.9972 11.9972 12.3888 12.3888 12.6234 12.6234 13.0352 13.0352 13.6570 13.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1509 ( 3581 PWs) bands (ev): -32.6460 -32.6460 -32.6080 -32.6080 -13.9470 -13.9470 -13.6986 -13.6986 -12.7605 -12.7605 -12.4385 -12.4385 -12.2615 -12.2615 -12.1537 -12.1537 -9.4177 -9.4177 -8.3217 -8.3217 -8.2196 -8.2196 -7.4752 -7.4752 1.5367 1.5367 2.7790 2.7790 3.4292 3.4292 3.7074 3.7074 4.4535 4.4535 4.9069 4.9069 5.0050 5.0050 5.4599 5.4599 5.6201 5.6201 6.1834 6.1834 7.0108 7.0108 7.2288 7.2288 12.0633 12.0633 12.4130 12.4130 12.8303 12.8303 13.2326 13.2326 13.6009 13.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3575 PWs) bands (ev): -32.6247 -32.6247 -32.5974 -32.5974 -14.0448 -14.0448 -13.8428 -13.8428 -12.8859 -12.8859 -12.5970 -12.5970 -12.3295 -12.3295 -12.1887 -12.1887 -9.3690 -9.3690 -8.0624 -8.0624 -7.9330 -7.9330 -7.4732 -7.4732 1.6556 1.6556 2.7660 2.7660 3.1326 3.1326 3.6872 3.6872 4.4440 4.4440 4.9160 4.9160 5.1380 5.1380 5.6189 5.6189 5.7012 5.7012 6.0784 6.0784 7.0240 7.0240 7.2462 7.2462 12.2139 12.2139 12.3565 12.3565 12.4253 12.4253 13.4241 13.4242 13.8315 13.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1509 ( 3567 PWs) bands (ev): -32.6246 -32.6246 -32.5974 -32.5974 -14.0453 -14.0453 -13.8435 -13.8435 -12.8854 -12.8854 -12.5978 -12.5978 -12.3221 -12.3221 -12.1918 -12.1918 -9.3889 -9.3889 -8.0384 -8.0384 -7.9117 -7.9117 -7.5000 -7.5000 1.6134 1.6134 2.8174 2.8174 3.0732 3.0732 3.6636 3.6636 4.5159 4.5159 5.0310 5.0310 5.1309 5.1309 5.5710 5.5710 5.9202 5.9202 6.0194 6.0194 6.8510 6.8510 7.1021 7.1021 12.0817 12.0817 12.3783 12.3783 12.8045 12.8045 13.5389 13.5389 13.8622 13.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3561 PWs) bands (ev): -32.6075 -32.6075 -32.5919 -32.5919 -14.1294 -14.1294 -13.9505 -13.9505 -12.9679 -12.9679 -12.6732 -12.6732 -12.3378 -12.3378 -12.2264 -12.2264 -9.3517 -9.3517 -7.9586 -7.9586 -7.7953 -7.7953 -7.3638 -7.3638 1.7654 1.7654 2.8819 2.8819 3.0181 3.0181 3.6044 3.6044 4.1046 4.1046 4.9920 4.9920 5.0847 5.0847 5.7500 5.7500 5.9082 5.9082 6.3565 6.3565 6.9055 6.9055 7.1462 7.1462 12.0341 12.0341 12.4409 12.4409 12.5306 12.5306 13.5753 13.5753 13.6872 13.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1509 ( 3569 PWs) bands (ev): -32.6075 -32.6075 -32.5919 -32.5919 -14.1303 -14.1303 -13.9505 -13.9505 -12.9680 -12.9680 -12.6729 -12.6729 -12.3342 -12.3342 -12.2267 -12.2267 -9.3726 -9.3726 -7.9160 -7.9160 -7.7700 -7.7700 -7.4136 -7.4136 1.7618 1.7618 2.7185 2.7185 3.0471 3.0471 3.5913 3.5913 4.4875 4.4875 4.9776 4.9776 5.0911 5.0911 5.5345 5.5345 6.1248 6.1248 6.3521 6.3521 6.7544 6.7544 6.9615 6.9615 12.0367 12.0367 12.5584 12.5584 12.7259 12.7259 13.4247 13.4247 14.0581 14.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3554 PWs) bands (ev): -32.6076 -32.6076 -32.5918 -32.5918 -14.1403 -14.1403 -13.8774 -13.8774 -13.0542 -13.0542 -12.5995 -12.5995 -12.3975 -12.3975 -12.2550 -12.2550 -9.3348 -9.3348 -7.9076 -7.9076 -7.7334 -7.7334 -7.4438 -7.4438 1.7604 1.7604 2.9868 2.9868 3.0126 3.0126 3.4626 3.4626 4.5221 4.5221 4.6604 4.6604 5.0003 5.0003 5.6869 5.6869 5.8627 5.8627 6.3940 6.3940 6.9780 6.9780 7.1302 7.1302 11.8685 11.8685 12.3979 12.3979 12.5266 12.5266 13.5748 13.5748 13.9523 13.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1509 ( 3556 PWs) bands (ev): -32.6076 -32.6076 -32.5918 -32.5918 -14.1406 -14.1406 -13.8777 -13.8777 -13.0539 -13.0539 -12.6004 -12.6004 -12.3925 -12.3925 -12.2580 -12.2580 -9.3419 -9.3419 -7.8895 -7.8895 -7.7199 -7.7199 -7.4694 -7.4694 1.7449 1.7449 2.9036 2.9036 3.0401 3.0401 3.3966 3.3966 4.5964 4.5964 4.9084 4.9084 5.1729 5.1729 5.5497 5.5497 5.9428 5.9428 6.3456 6.3456 6.7356 6.7356 6.9802 6.9802 11.8555 11.8555 12.5689 12.5689 12.7266 12.7266 13.3713 13.3713 14.1517 14.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3548 PWs) bands (ev): -32.5982 -32.5982 -32.5918 -32.5918 -14.1820 -14.1820 -13.8764 -13.8764 -13.1411 -13.1411 -12.5794 -12.5794 -12.4374 -12.4374 -12.2846 -12.2846 -9.3243 -9.3243 -7.8371 -7.8371 -7.6551 -7.6551 -7.4332 -7.4332 1.8218 1.8218 2.9995 2.9995 3.1573 3.1573 3.3201 3.3201 4.3360 4.3360 4.7843 4.7843 4.8428 4.8428 5.7423 5.7423 5.9113 5.9113 6.5430 6.5430 6.9743 6.9743 7.0563 7.0563 11.6278 11.6278 12.5440 12.5440 12.5675 12.5675 13.3175 13.3175 13.9513 13.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1509 ( 3561 PWs) bands (ev): -32.5982 -32.5982 -32.5918 -32.5918 -14.1823 -14.1823 -13.8764 -13.8764 -13.1411 -13.1411 -12.5796 -12.5796 -12.4354 -12.4354 -12.2863 -12.2863 -9.3244 -9.3244 -7.8306 -7.8306 -7.6452 -7.6452 -7.4502 -7.4502 1.8274 1.8274 2.8774 2.8774 3.1534 3.1534 3.2461 3.2461 4.6233 4.6233 4.9414 4.9414 5.0732 5.0732 5.5227 5.5227 5.8571 5.8571 6.5387 6.5387 6.7839 6.7839 6.8942 6.8942 11.6934 11.6934 12.6436 12.6436 12.7426 12.7426 13.1896 13.1896 14.2829 14.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1509 ( 3582 PWs) bands (ev): -32.6602 -32.6602 -32.6162 -32.6162 -13.8954 -13.8954 -13.6044 -13.6044 -12.6680 -12.6680 -12.2789 -12.2789 -12.1826 -12.1826 -12.1221 -12.1221 -9.4687 -9.4687 -8.5593 -8.5593 -8.4670 -8.4670 -7.4336 -7.4336 1.5758 1.5758 2.8362 2.8362 3.6270 3.6270 3.6761 3.6761 4.5553 4.5553 4.6846 4.6846 4.8659 4.8659 5.2502 5.2502 5.2984 5.2984 6.5372 6.5372 7.2582 7.2582 7.2947 7.2947 11.8854 11.8854 12.4811 12.4811 13.0645 13.0645 13.1026 13.1026 13.2598 13.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1509 ( 3584 PWs) bands (ev): -32.6399 -32.6399 -32.6047 -32.6047 -13.9705 -13.9705 -13.7523 -13.7523 -12.7862 -12.7862 -12.5080 -12.5080 -12.2741 -12.2741 -12.1546 -12.1546 -9.3958 -9.3958 -8.2478 -8.2478 -8.1532 -8.1532 -7.4611 -7.4611 1.5408 1.5408 2.7982 2.7982 3.2980 3.2980 3.7166 3.7166 4.4175 4.4175 4.9063 4.9063 5.1110 5.1110 5.5736 5.5736 5.6887 5.6887 6.2936 6.2936 6.8521 6.8521 7.0823 7.0823 11.9373 11.9373 12.8011 12.8011 12.8181 12.8181 13.2573 13.2573 13.5214 13.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1509 ( 3576 PWs) bands (ev): -32.6179 -32.6179 -32.5948 -32.5948 -14.0639 -14.0639 -13.9416 -13.9416 -12.8513 -12.8513 -12.6910 -12.6910 -12.3002 -12.3002 -12.1792 -12.1792 -9.3787 -9.3787 -8.0458 -8.0458 -7.8950 -7.8950 -7.3972 -7.3972 1.6568 1.6568 2.8408 2.8408 2.9459 2.9459 3.7242 3.7242 4.3263 4.3263 5.0742 5.0742 5.1390 5.1390 5.8135 5.8135 6.0190 6.0190 6.1179 6.1179 6.7583 6.7583 6.9290 6.9290 12.1707 12.1707 12.6688 12.6688 12.9020 12.9020 13.2144 13.2144 13.7583 13.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1509 ( 3567 PWs) bands (ev): -32.6246 -32.6246 -32.5974 -32.5974 -14.0449 -14.0449 -13.8433 -13.8433 -12.8849 -12.8849 -12.5982 -12.5982 -12.3237 -12.3237 -12.1930 -12.1930 -9.3715 -9.3715 -8.0654 -8.0654 -7.9347 -7.9347 -7.4651 -7.4651 1.6052 1.6052 2.8670 2.8670 3.0617 3.0617 3.6403 3.6403 4.4295 4.4295 5.0019 5.0019 5.1680 5.1680 5.7924 5.7924 5.9171 5.9171 6.0011 6.0011 6.7483 6.7483 7.0423 7.0423 12.0412 12.0412 12.4804 12.4804 12.9519 12.9519 13.2961 13.2961 13.9016 13.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1509 ( 3569 PWs) bands (ev): -32.6075 -32.6075 -32.5919 -32.5919 -14.1301 -14.1301 -13.9503 -13.9503 -12.9678 -12.9678 -12.6731 -12.6731 -12.3351 -12.3351 -12.2276 -12.2276 -9.3614 -9.3614 -7.9445 -7.9445 -7.7753 -7.7753 -7.3894 -7.3894 1.7522 1.7522 2.7464 2.7464 3.0530 3.0530 3.5815 3.5815 4.3824 4.3824 5.0311 5.0311 5.1287 5.1287 5.6424 5.6424 6.0773 6.0773 6.3137 6.3137 6.7360 6.7360 6.9380 6.9380 12.0416 12.0416 12.5910 12.5910 12.7697 12.7697 13.3624 13.3624 14.0223 14.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4345 ev ! total energy = -285.99478245 Ry Harris-Foulkes estimate = -285.99478245 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.62042007 Ry hartree contribution = 72.22495404 Ry xc contribution = -67.10540055 Ry ewald contribution = -194.49391587 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Y2CxNOx2.save init_run : 1.14s CPU 1.27s WALL ( 1 calls) electrons : 30.74s CPU 31.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.91s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.64s CPU 27.46s WALL ( 11 calls) sum_band : 3.44s CPU 3.51s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.58s CPU 0.59s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 575 calls) cegterg : 25.79s CPU 26.33s WALL ( 275 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.71s WALL ( 275 calls) addusdens : 0.39s CPU 0.39s WALL ( 11 calls) Called by *egterg: h_psi : 12.68s CPU 13.13s WALL ( 1406 calls) s_psi : 1.02s CPU 0.95s WALL ( 1406 calls) g_psi : 0.04s CPU 0.04s WALL ( 1106 calls) cdiaghg : 9.98s CPU 10.04s WALL ( 1381 calls) cegterg:over : 0.98s CPU 1.00s WALL ( 1106 calls) cegterg:upda : 0.86s CPU 0.86s WALL ( 1106 calls) cegterg:last : 0.19s CPU 0.25s WALL ( 275 calls) cdiaghg:chol : 0.53s CPU 0.59s WALL ( 1381 calls) cdiaghg:inve : 0.43s CPU 0.38s WALL ( 1381 calls) cdiaghg:para : 0.56s CPU 0.62s WALL ( 2762 calls) Called by h_psi: h_psi:vloc : 10.31s CPU 10.59s WALL ( 1406 calls) h_psi:vnl : 2.33s CPU 2.49s WALL ( 1406 calls) add_vuspsi : 1.08s CPU 1.16s WALL ( 1406 calls) General routines calbec : 1.60s CPU 1.68s WALL ( 1681 calls) fft : 0.10s CPU 0.11s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 10.98s CPU 11.24s WALL ( 224588 calls) interpolate : 0.05s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 5.82s CPU 5.97s WALL ( 225036 calls) PWSCF : 34.77s CPU 39.41s WALL This run was terminated on: 17: 6:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=