Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:31 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 45 12 1906 1841 264 Max 47 46 13 1910 1858 267 Sum 3319 3253 889 137335 133129 19065 bravais-lattice index = 14 lattice parameter (alat) = 12.1528 a.u. unit-cell volume = 1376.5053 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 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)= 12.152828 celldm(2)= 1.000000 celldm(3)= 0.885554 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 0.885554 ) 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 1.129236 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2823090), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5646181), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2823090), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5646181), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2823090), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5646181), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2823090), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5646181), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.2823090), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 137335 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 133129 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 476, 88) NL pseudopotentials 0.76 Mb ( 238, 208) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1908) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 476, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.56 Mb ( 208, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 73.99939, renormalised to 74.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 9.4 secs total energy = -479.24174377 Ry Harris-Foulkes estimate = -482.47536403 Ry estimated scf accuracy < 4.20934415 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.7 secs total energy = -477.43221104 Ry Harris-Foulkes estimate = -486.63809243 Ry estimated scf accuracy < 30.36360712 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -481.19350896 Ry Harris-Foulkes estimate = -481.74644319 Ry estimated scf accuracy < 1.18420709 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -481.38216692 Ry Harris-Foulkes estimate = -481.56820041 Ry estimated scf accuracy < 0.55996447 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-04, avg # of iterations = 2.1 total cpu time spent up to now is 30.4 secs total energy = -481.47321343 Ry Harris-Foulkes estimate = -481.49569131 Ry estimated scf accuracy < 0.06430249 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 2.1 total cpu time spent up to now is 34.7 secs total energy = -481.48595104 Ry Harris-Foulkes estimate = -481.48942939 Ry estimated scf accuracy < 0.01442640 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 2.1 total cpu time spent up to now is 38.9 secs total energy = -481.48764420 Ry Harris-Foulkes estimate = -481.48792783 Ry estimated scf accuracy < 0.00077767 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 4.7 total cpu time spent up to now is 44.7 secs total energy = -481.48784579 Ry Harris-Foulkes estimate = -481.48786698 Ry estimated scf accuracy < 0.00007599 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.1 total cpu time spent up to now is 49.1 secs total energy = -481.48785219 Ry Harris-Foulkes estimate = -481.48785447 Ry estimated scf accuracy < 0.00000606 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-09, avg # of iterations = 3.2 total cpu time spent up to now is 54.6 secs total energy = -481.48785379 Ry Harris-Foulkes estimate = -481.48785396 Ry estimated scf accuracy < 0.00000059 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 58.9 secs total energy = -481.48785383 Ry Harris-Foulkes estimate = -481.48785385 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16591 PWs) bands (ev): -91.3594 -91.3594 -57.0121 -57.0121 -55.2921 -55.2921 -55.2472 -55.2472 -16.5701 -16.5701 -16.2302 -16.2302 -16.2302 -16.2302 -16.0870 -16.0870 -16.0868 -16.0868 -16.0773 -16.0773 -8.4743 -8.4743 -7.8155 -7.8155 -7.8153 -7.8153 -6.2978 -6.2978 -4.7026 -4.7026 -4.6536 -4.6536 -4.6395 -4.6395 -4.2285 -4.2285 -4.2254 -4.2254 -3.4129 -3.4129 -2.9420 -2.9420 -2.9247 -2.9247 -2.6494 -2.6494 -2.4846 -2.4846 -2.4830 -2.4830 -2.3249 -2.3249 -2.1659 -2.1659 -2.1560 -2.1560 -1.6890 -1.6890 -1.5373 -1.5373 -1.5311 -1.5311 -1.2802 -1.2802 -0.9721 -0.9721 -0.9612 -0.9612 -0.2804 -0.2804 -0.0747 -0.0747 -0.0115 -0.0115 4.1674 4.1674 4.1687 4.1687 5.8717 5.8717 6.0578 6.0578 6.1521 6.1521 6.3600 6.3601 6.3663 6.3668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2823 ( 16651 PWs) bands (ev): -91.3599 -91.3599 -57.0122 -57.0122 -55.2923 -55.2923 -55.2473 -55.2473 -16.5277 -16.5277 -16.2359 -16.2359 -16.2357 -16.2357 -16.1280 -16.1280 -16.0794 -16.0794 -16.0793 -16.0793 -8.2973 -8.2973 -7.8587 -7.8587 -7.8580 -7.8580 -6.7226 -6.7226 -4.7855 -4.7855 -4.7783 -4.7783 -4.4151 -4.4151 -3.8531 -3.8531 -3.8372 -3.8372 -3.2474 -3.2474 -3.1947 -3.1947 -3.1807 -3.1807 -2.5518 -2.5518 -2.4936 -2.4936 -2.4257 -2.4257 -2.4207 -2.4207 -1.9892 -1.9892 -1.9875 -1.9875 -1.8239 -1.8239 -1.5094 -1.5094 -1.5035 -1.5035 -1.3501 -1.3501 -1.1583 -1.1583 -1.1493 -1.1493 -0.2214 -0.2214 -0.1495 -0.1495 -0.0812 -0.0812 4.2493 4.2493 4.2506 4.2506 5.8588 5.8588 6.0804 6.0804 6.1568 6.1568 6.1711 6.1711 6.3725 6.3725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.5646 ( 16626 PWs) bands (ev): -91.3597 -91.3597 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.4709 -16.4709 -16.2410 -16.2410 -16.2408 -16.2408 -16.1930 -16.1930 -16.0723 -16.0723 -16.0723 -16.0723 -8.0189 -8.0189 -7.9004 -7.9004 -7.8989 -7.8989 -7.1823 -7.1823 -4.8477 -4.8477 -4.8452 -4.8452 -4.1826 -4.1826 -3.4336 -3.4336 -3.4043 -3.4043 -3.3455 -3.3455 -3.3310 -3.3310 -3.0660 -3.0660 -2.6751 -2.6751 -2.6560 -2.6560 -2.6552 -2.6552 -2.3973 -2.3973 -2.0147 -2.0147 -1.6107 -1.6107 -1.6061 -1.6061 -1.5325 -1.5325 -1.5301 -1.5301 -1.4308 -1.4308 -1.4075 -1.4075 -1.3992 -1.3992 -0.2354 -0.2354 -0.2080 -0.2080 -0.1274 -0.1274 4.3304 4.3304 4.3319 4.3319 5.8374 5.8374 6.0196 6.0196 6.0244 6.0244 6.0398 6.0398 6.6173 6.6192 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16628 PWs) bands (ev): -91.3597 -91.3597 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.5214 -16.5214 -16.2805 -16.2805 -16.2584 -16.2584 -16.0909 -16.0909 -16.0773 -16.0773 -16.0568 -16.0568 -8.3483 -8.3483 -7.8547 -7.8547 -7.8338 -7.8338 -6.6075 -6.6075 -4.7818 -4.7818 -4.6856 -4.6856 -4.4637 -4.4637 -4.0260 -4.0260 -3.9664 -3.9664 -3.4216 -3.4216 -3.1010 -3.1010 -2.8988 -2.8988 -2.4983 -2.4983 -2.4311 -2.4311 -2.4194 -2.4194 -2.3044 -2.3044 -2.2460 -2.2460 -2.2151 -2.2151 -1.7101 -1.7101 -1.6319 -1.6319 -1.5613 -1.5613 -1.1847 -1.1847 -1.1494 -1.1494 -1.0397 -1.0397 -0.2873 -0.2873 -0.1314 -0.1314 -0.0183 -0.0183 4.1910 4.1910 4.2516 4.2516 5.6314 5.6314 5.8517 5.8517 5.9806 5.9806 6.2436 6.2436 6.3903 6.3903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.2823 ( 16636 PWs) bands (ev): -91.3598 -91.3598 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.4839 -16.4839 -16.2824 -16.2824 -16.2530 -16.2530 -16.1157 -16.1157 -16.0886 -16.0886 -16.0649 -16.0649 -8.2603 -8.2603 -7.9224 -7.9224 -7.8645 -7.8645 -6.6865 -6.6865 -4.8276 -4.8276 -4.6759 -4.6759 -4.4630 -4.4630 -4.0615 -4.0615 -3.6645 -3.6645 -3.2966 -3.2966 -3.1675 -3.1675 -3.0346 -3.0346 -2.6851 -2.6851 -2.5411 -2.5411 -2.4092 -2.4092 -2.2524 -2.2524 -2.0038 -2.0038 -1.9581 -1.9581 -1.6820 -1.6820 -1.6370 -1.6370 -1.5829 -1.5829 -1.3347 -1.3347 -1.2886 -1.2886 -1.0736 -1.0736 -0.2198 -0.2198 -0.1508 -0.1508 -0.0674 -0.0674 4.1711 4.1711 4.2982 4.2982 5.7610 5.7610 5.8765 5.8765 5.9357 5.9357 6.2416 6.2416 6.4425 6.4425 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.5646 ( 16654 PWs) bands (ev): -91.3599 -91.3599 -57.0123 -57.0123 -55.2923 -55.2923 -55.2473 -55.2473 -16.4334 -16.4334 -16.2763 -16.2763 -16.2674 -16.2674 -16.1522 -16.1522 -16.0867 -16.0867 -16.0756 -16.0756 -8.1375 -8.1375 -7.9945 -7.9945 -7.9128 -7.9128 -6.7833 -6.7833 -4.8231 -4.8231 -4.8066 -4.8066 -4.2491 -4.2491 -3.9622 -3.9622 -3.6758 -3.6758 -3.3252 -3.3252 -3.1017 -3.1017 -3.0169 -3.0169 -2.6644 -2.6644 -2.6317 -2.6317 -2.5865 -2.5865 -2.2107 -2.2107 -1.8555 -1.8555 -1.6630 -1.6630 -1.6458 -1.6458 -1.5825 -1.5825 -1.5525 -1.5525 -1.5425 -1.5425 -1.3185 -1.3185 -1.2999 -1.2999 -0.2294 -0.2294 -0.1653 -0.1653 -0.0695 -0.0695 4.2133 4.2133 4.2783 4.2783 5.8489 5.8489 5.8657 5.8657 6.1011 6.1011 6.2034 6.2034 6.2366 6.2366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 16648 PWs) bands (ev): -91.3599 -91.3599 -57.0122 -57.0122 -55.2923 -55.2923 -55.2473 -55.2473 -16.4027 -16.4027 -16.4014 -16.4014 -16.2805 -16.2805 -16.0944 -16.0944 -16.0726 -16.0726 -16.0375 -16.0375 -8.1318 -8.1318 -7.9692 -7.9692 -7.8517 -7.8517 -6.8770 -6.8770 -4.8375 -4.8375 -4.7090 -4.7090 -4.4121 -4.4121 -3.7066 -3.7066 -3.6764 -3.6764 -3.4462 -3.4462 -3.0960 -3.0960 -2.9357 -2.9357 -2.6271 -2.6271 -2.6108 -2.6108 -2.3891 -2.3891 -2.2961 -2.2961 -2.1690 -2.1690 -1.9995 -1.9995 -1.7958 -1.7958 -1.7617 -1.7617 -1.4014 -1.4014 -1.3259 -1.3259 -1.1882 -1.1882 -1.1327 -1.1327 -0.3180 -0.3180 -0.2275 -0.2275 -0.0072 -0.0072 4.2023 4.2023 4.3457 4.3457 5.4067 5.4067 5.8277 5.8277 5.8716 5.8716 6.2178 6.2178 6.3191 6.3191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.2823 ( 16624 PWs) bands (ev): -91.3597 -91.3597 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.3804 -16.3804 -16.3783 -16.3783 -16.2769 -16.2769 -16.1196 -16.1196 -16.0736 -16.0736 -16.0622 -16.0622 -8.2271 -8.2271 -7.9588 -7.9588 -7.8837 -7.8837 -6.6703 -6.6703 -4.8340 -4.8340 -4.7416 -4.7416 -4.1748 -4.1748 -4.0625 -4.0625 -3.9679 -3.9679 -3.3515 -3.3515 -3.0284 -3.0284 -2.9795 -2.9795 -2.7111 -2.7111 -2.5610 -2.5610 -2.4945 -2.4945 -2.1233 -2.1233 -1.9468 -1.9468 -1.9134 -1.9134 -1.6847 -1.6847 -1.6407 -1.6407 -1.5047 -1.5047 -1.3705 -1.3705 -1.2573 -1.2573 -1.2443 -1.2443 -0.2598 -0.2598 -0.1412 -0.1412 -0.0490 -0.0490 4.2138 4.2138 4.2296 4.2296 5.5557 5.5557 5.7914 5.7914 5.8276 5.8276 6.2781 6.2781 6.5591 6.5591 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774-0.5646 ( 16656 PWs) bands (ev): -91.3599 -91.3599 -57.0123 -57.0123 -55.2922 -55.2922 -55.2474 -55.2474 -16.3539 -16.3539 -16.3367 -16.3367 -16.2980 -16.2980 -16.1131 -16.1131 -16.1003 -16.1003 -16.0910 -16.0910 -8.2860 -8.2860 -7.9482 -7.9482 -7.9473 -7.9473 -6.4306 -6.4306 -4.7988 -4.7988 -4.6046 -4.6046 -4.5591 -4.5591 -4.2862 -4.2862 -3.8662 -3.8662 -3.3449 -3.3449 -2.9136 -2.9136 -2.9134 -2.9134 -2.7183 -2.7183 -2.6610 -2.6610 -2.6191 -2.6191 -1.9419 -1.9419 -1.7892 -1.7892 -1.7584 -1.7584 -1.6757 -1.6757 -1.6383 -1.6383 -1.5911 -1.5911 -1.5610 -1.5610 -1.2293 -1.2293 -1.1866 -1.1866 -0.2461 -0.2461 -0.1269 -0.1269 -0.0240 -0.0240 4.1060 4.1060 4.2257 4.2257 5.7945 5.7945 5.8174 5.8174 5.9070 5.9070 6.2334 6.2334 6.3026 6.3026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 16633 PWs) bands (ev): -91.3598 -91.3598 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.4381 -16.4381 -16.3277 -16.3277 -16.3190 -16.3190 -16.1091 -16.1091 -16.0511 -16.0511 -16.0442 -16.0442 -8.1512 -8.1512 -7.9006 -7.9006 -7.8962 -7.8962 -6.8862 -6.8862 -4.8179 -4.8179 -4.7797 -4.7797 -4.1763 -4.1763 -3.9568 -3.9568 -3.7059 -3.7059 -3.3454 -3.3454 -3.1594 -3.1594 -2.9741 -2.9741 -2.6253 -2.6253 -2.4883 -2.4883 -2.4135 -2.4135 -2.2567 -2.2567 -2.1870 -2.1870 -1.9829 -1.9829 -1.7940 -1.7940 -1.7502 -1.7502 -1.4137 -1.4137 -1.3378 -1.3378 -1.1906 -1.1906 -1.1683 -1.1683 -0.3116 -0.3116 -0.1727 -0.1727 -0.0566 -0.0566 4.2453 4.2453 4.3041 4.3041 5.5551 5.5551 5.5779 5.5779 5.7638 5.7638 6.3698 6.3698 6.5952 6.5953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330 0.2823 ( 16629 PWs) bands (ev): -91.3597 -91.3597 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.4134 -16.4134 -16.3287 -16.3287 -16.3031 -16.3031 -16.0932 -16.0932 -16.0774 -16.0774 -16.0740 -16.0740 -8.3492 -8.3492 -7.9399 -7.9399 -7.8854 -7.8854 -6.3401 -6.3401 -4.7699 -4.7699 -4.6087 -4.6087 -4.5785 -4.5785 -4.2579 -4.2579 -4.0187 -4.0187 -3.2964 -3.2964 -3.1996 -3.1996 -3.0310 -3.0310 -2.6179 -2.6179 -2.5013 -2.5013 -2.4603 -2.4603 -2.0791 -2.0791 -1.9787 -1.9787 -1.8761 -1.8761 -1.6280 -1.6280 -1.5931 -1.5931 -1.4699 -1.4699 -1.3557 -1.3557 -1.3194 -1.3194 -1.1818 -1.1818 -0.1758 -0.1758 -0.1350 -0.1350 -0.0316 -0.0316 4.1181 4.1181 4.1869 4.1869 5.7625 5.7625 5.8294 5.8294 6.0142 6.0142 6.1990 6.1990 6.2223 6.2223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.5646 ( 16600 PWs) bands (ev): -91.3596 -91.3596 -57.0122 -57.0122 -55.2922 -55.2922 -55.2472 -55.2472 -16.3727 -16.3727 -16.3090 -16.3090 -16.2998 -16.2998 -16.1385 -16.1385 -16.0937 -16.0937 -16.0793 -16.0793 -8.2913 -8.2913 -7.9578 -7.9578 -7.9283 -7.9283 -6.4389 -6.4389 -4.7609 -4.7609 -4.7481 -4.7481 -4.4722 -4.4722 -4.1943 -4.1943 -3.9188 -3.9188 -3.2224 -3.2224 -3.1101 -3.1101 -2.8637 -2.8637 -2.7686 -2.7686 -2.6937 -2.6937 -2.6411 -2.6411 -1.9018 -1.9018 -1.7315 -1.7315 -1.7050 -1.7050 -1.6337 -1.6337 -1.5924 -1.5924 -1.5420 -1.5420 -1.4938 -1.4938 -1.4423 -1.4423 -1.2199 -1.2199 -0.2028 -0.2028 -0.1529 -0.1529 -0.0346 -0.0346 4.1355 4.1355 4.1994 4.1994 5.7767 5.7767 5.8459 5.8459 5.8910 5.8910 6.2522 6.2522 6.2780 6.2780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2500-0.4330 0.2823 ( 16629 PWs) bands (ev): -91.3597 -91.3597 -57.0122 -57.0122 -55.2922 -55.2922 -55.2473 -55.2473 -16.4089 -16.4089 -16.3249 -16.3249 -16.2825 -16.2825 -16.1609 -16.1609 -16.0626 -16.0626 -16.0525 -16.0525 -8.0724 -8.0724 -7.9390 -7.9390 -7.9069 -7.9069 -7.0007 -7.0007 -4.8433 -4.8433 -4.7811 -4.7811 -4.1628 -4.1628 -3.8940 -3.8940 -3.6589 -3.6589 -3.1838 -3.1838 -3.0847 -3.0847 -2.9582 -2.9582 -2.7164 -2.7164 -2.6701 -2.6701 -2.5429 -2.5429 -2.1769 -2.1769 -2.0073 -2.0073 -1.8565 -1.8565 -1.7461 -1.7461 -1.7385 -1.7385 -1.5253 -1.5253 -1.3390 -1.3390 -1.3237 -1.3237 -1.1869 -1.1869 -0.2417 -0.2417 -0.2077 -0.2077 -0.1185 -0.1185 4.2566 4.2566 4.3267 4.3267 5.5695 5.5695 5.5877 5.5877 5.6866 5.6866 6.3437 6.3437 6.6974 6.6974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 0.5927 ev ! total energy = -481.48785384 Ry Harris-Foulkes estimate = -481.48785385 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.11661030 Ry hartree contribution = 238.66854116 Ry xc contribution = -92.03571582 Ry ewald contribution = -193.00406888 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CoH3xCNx6.save init_run : 2.16s CPU 2.27s WALL ( 1 calls) electrons : 59.65s CPU 60.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.92s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 51.64s CPU 52.44s WALL ( 12 calls) sum_band : 7.57s CPU 7.69s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.06s WALL ( 13 calls) newd : 0.28s CPU 0.29s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 325 calls) cegterg : 49.66s CPU 50.31s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.23s WALL ( 156 calls) addusdens : 0.12s CPU 0.11s WALL ( 12 calls) Called by *egterg: h_psi : 35.40s CPU 36.00s WALL ( 587 calls) s_psi : 1.51s CPU 1.52s WALL ( 587 calls) g_psi : 0.06s CPU 0.06s WALL ( 418 calls) cdiaghg : 8.77s CPU 8.74s WALL ( 574 calls) cegterg:over : 2.01s CPU 2.03s WALL ( 418 calls) cegterg:upda : 1.45s CPU 1.46s WALL ( 418 calls) cegterg:last : 0.60s CPU 0.61s WALL ( 156 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 574 calls) cdiaghg:inve : 0.30s CPU 0.25s WALL ( 574 calls) cdiaghg:para : 0.56s CPU 0.52s WALL ( 1148 calls) Called by h_psi: h_psi:vloc : 31.65s CPU 32.24s WALL ( 587 calls) h_psi:vnl : 3.67s CPU 3.65s WALL ( 587 calls) add_vuspsi : 1.66s CPU 1.63s WALL ( 587 calls) General routines calbec : 2.74s CPU 2.77s WALL ( 743 calls) fft : 0.17s CPU 0.16s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 36.48s CPU 37.17s WALL ( 172312 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 22.19s CPU 22.84s WALL ( 172799 calls) PWSCF : 1m 6.01s CPU 1m 9.37s WALL This run was terminated on: 4:28:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=