Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:36 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 87 49 13 4967 2082 316 Max 88 50 14 4970 2110 324 Sum 3153 1767 501 178861 75523 11521 bravais-lattice index = 14 lattice parameter (alat) = 15.5789 a.u. unit-cell volume = 1790.6289 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 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)= 15.578901 celldm(2)= 0.497574 celldm(3)= 0.966764 celldm(4)= 0.175367 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.497574 0.000000 ) a(3) = ( 0.000000 0.169538 0.951782 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.009751 -0.357991 ) b(3) = ( 0.000000 0.000000 1.050661 ) 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 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. # 3 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) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0847691 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4758910 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0847691 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4758910 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3502203), wk = 0.0370370 k( 3) = ( 0.0000000 0.3349586 -0.0596652), wk = 0.0370370 k( 4) = ( 0.0000000 0.3349586 0.2905551), wk = 0.0370370 k( 5) = ( 0.0000000 0.3349586 -0.4098855), wk = 0.0370370 k( 6) = ( 0.0000000 0.6699171 -0.1193304), wk = 0.0370370 k( 7) = ( 0.0000000 0.6699171 0.2308899), wk = 0.0370370 k( 8) = ( 0.0000000 0.6699171 -0.4695507), wk = 0.0370370 k( 9) = ( 0.0000000 -1.0048757 0.1789956), wk = 0.0185185 k( 10) = ( 0.0000000 -1.0048757 0.5292159), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3502203), wk = 0.0740741 k( 13) = ( 0.3333333 0.3349586 -0.0596652), wk = 0.0740741 k( 14) = ( 0.3333333 0.3349586 0.2905551), wk = 0.0740741 k( 15) = ( 0.3333333 0.3349586 -0.4098855), wk = 0.0740741 k( 16) = ( 0.3333333 0.6699171 -0.1193304), wk = 0.0740741 k( 17) = ( 0.3333333 0.6699171 0.2308899), wk = 0.0740741 k( 18) = ( 0.3333333 0.6699171 -0.4695507), wk = 0.0740741 k( 19) = ( 0.3333333 -1.0048757 0.1789956), wk = 0.0370370 k( 20) = ( 0.3333333 -1.0048757 0.5292159), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 178861 G-vectors FFT dimensions: ( 90, 45, 90) Smooth grid: 75523 G-vectors FFT dimensions: ( 72, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 540, 76) NL pseudopotentials 0.79 Mb ( 270, 192) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 4970) G-vector shells 0.04 Mb ( 4711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 540, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99953, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 11.4 secs total energy = -194.08961304 Ry Harris-Foulkes estimate = -196.37406650 Ry estimated scf accuracy < 3.53888950 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.6 secs total energy = -194.69123356 Ry Harris-Foulkes estimate = -195.40696659 Ry estimated scf accuracy < 1.27791062 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.9 total cpu time spent up to now is 24.2 secs total energy = -194.94949587 Ry Harris-Foulkes estimate = -195.15289572 Ry estimated scf accuracy < 0.46914362 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 30.0 secs total energy = -195.04806157 Ry Harris-Foulkes estimate = -195.05936176 Ry estimated scf accuracy < 0.02848556 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 3.5 total cpu time spent up to now is 37.0 secs total energy = -195.05346083 Ry Harris-Foulkes estimate = -195.05381438 Ry estimated scf accuracy < 0.00060934 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 6.8 total cpu time spent up to now is 46.4 secs total energy = -195.05369951 Ry Harris-Foulkes estimate = -195.05372202 Ry estimated scf accuracy < 0.00006683 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -195.05371091 Ry Harris-Foulkes estimate = -195.05371109 Ry estimated scf accuracy < 0.00000178 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.9 total cpu time spent up to now is 59.0 secs total energy = -195.05371138 Ry Harris-Foulkes estimate = -195.05371138 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9441 PWs) bands (ev): -18.0244 -18.0244 -17.9570 -17.9570 -17.9392 -17.9392 -17.9184 -17.9184 -14.4267 -14.4267 -14.3982 -14.3982 -14.3792 -14.3792 -14.3345 -14.3345 -8.0365 -8.0365 -7.9805 -7.9805 -7.9207 -7.9207 -7.8443 -7.8443 -6.5558 -6.5558 -6.5374 -6.5374 -6.5206 -6.5206 -6.5132 -6.5132 -6.1857 -6.1857 -5.7476 -5.7476 -5.6853 -5.6853 -5.3447 -5.3447 -4.0335 -4.0335 -3.9025 -3.9025 -3.8258 -3.8258 -3.7611 -3.7611 -3.4129 -3.4129 -3.4014 -3.4014 -3.3676 -3.3676 -3.3358 -3.3358 -3.2410 -3.2410 -3.0471 -3.0471 -3.0073 -3.0073 -2.9844 -2.9844 4.2744 4.2744 4.4520 4.4520 4.4685 4.4685 4.5936 4.5937 4.6654 4.6655 4.9076 4.9076 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 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 0.3502 ( 9441 PWs) bands (ev): -18.0087 -18.0087 -17.9755 -17.9755 -17.9330 -17.9330 -17.9221 -17.9221 -14.4204 -14.4204 -14.3954 -14.3954 -14.3769 -14.3769 -14.3463 -14.3463 -8.0060 -8.0060 -7.9776 -7.9776 -7.9178 -7.9178 -7.8814 -7.8814 -6.5668 -6.5668 -6.5600 -6.5600 -6.4936 -6.4936 -6.4855 -6.4855 -6.1025 -6.1025 -5.9074 -5.9074 -5.5593 -5.5593 -5.4240 -5.4240 -3.9476 -3.9476 -3.9151 -3.9151 -3.9005 -3.9005 -3.7605 -3.7605 -3.4343 -3.4343 -3.4247 -3.4247 -3.3233 -3.3233 -3.2881 -3.2881 -3.2612 -3.2612 -3.1434 -3.1434 -2.9787 -2.9787 -2.9552 -2.9552 4.4286 4.4286 4.4684 4.4684 4.5633 4.5633 4.6695 4.6695 4.7875 4.7875 4.8328 4.8328 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 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 0.3350-0.0597 ( 9433 PWs) bands (ev): -18.0093 -18.0093 -17.9511 -17.9511 -17.9328 -17.9328 -17.9102 -17.9102 -14.4040 -14.4040 -14.3855 -14.3855 -14.3759 -14.3759 -14.3091 -14.3091 -8.0261 -8.0261 -8.0120 -8.0120 -7.9273 -7.9273 -7.8870 -7.8870 -6.7090 -6.7090 -6.6879 -6.6879 -6.6125 -6.6125 -6.6121 -6.6121 -6.1039 -6.1039 -5.7681 -5.7681 -5.5900 -5.5900 -5.3394 -5.3394 -3.9752 -3.9752 -3.8999 -3.8999 -3.8828 -3.8828 -3.7725 -3.7725 -3.4330 -3.4330 -3.4214 -3.4214 -3.3817 -3.3817 -3.3444 -3.3444 -3.2486 -3.2486 -3.0702 -3.0702 -3.0307 -3.0307 -2.9855 -2.9855 4.3183 4.3183 4.5534 4.5534 4.5661 4.5661 4.6983 4.6983 4.8629 4.8629 4.9749 4.9749 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 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 0.3350 0.2906 ( 9427 PWs) bands (ev): -18.0012 -18.0012 -17.9596 -17.9596 -17.9259 -17.9259 -17.9169 -17.9169 -14.4087 -14.4087 -14.3674 -14.3674 -14.3629 -14.3629 -14.3360 -14.3360 -8.0698 -8.0698 -7.9829 -7.9829 -7.9323 -7.9323 -7.8647 -7.8647 -6.7346 -6.7346 -6.6475 -6.6475 -6.6106 -6.6106 -6.5903 -6.5903 -6.0665 -6.0665 -5.8036 -5.8036 -5.6206 -5.6206 -5.3626 -5.3626 -4.0237 -4.0237 -3.8827 -3.8827 -3.8524 -3.8524 -3.7784 -3.7784 -3.4961 -3.4961 -3.4106 -3.4106 -3.3449 -3.3449 -3.2881 -3.2881 -3.2433 -3.2433 -3.1851 -3.1851 -2.9836 -2.9836 -2.9574 -2.9574 4.4832 4.4832 4.5394 4.5394 4.6055 4.6055 4.6470 4.6470 4.7669 4.7669 4.9628 4.9628 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 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 0.3350-0.4099 ( 9456 PWs) bands (ev): -17.9895 -17.9895 -17.9730 -17.9730 -17.9274 -17.9274 -17.9138 -17.9138 -14.4082 -14.4082 -14.3868 -14.3868 -14.3546 -14.3546 -14.3252 -14.3252 -8.0431 -8.0431 -7.9509 -7.9509 -7.9344 -7.9344 -7.9251 -7.9251 -6.7364 -6.7364 -6.6775 -6.6775 -6.5945 -6.5945 -6.5909 -6.5909 -6.0037 -6.0037 -5.8997 -5.8997 -5.4692 -5.4692 -5.4504 -5.4504 -3.9638 -3.9638 -3.9472 -3.9472 -3.8438 -3.8438 -3.8097 -3.8097 -3.4671 -3.4671 -3.3978 -3.3978 -3.3306 -3.3306 -3.3006 -3.3006 -3.2859 -3.2859 -3.1256 -3.1256 -3.0156 -3.0156 -2.9797 -2.9797 4.4618 4.4618 4.5080 4.5080 4.6937 4.6937 4.7651 4.7651 4.9438 4.9438 4.9474 4.9474 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 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 0.6699-0.1193 ( 9438 PWs) bands (ev): -17.9771 -17.9771 -17.9391 -17.9391 -17.9212 -17.9212 -17.8941 -17.8941 -14.3881 -14.3881 -14.3575 -14.3575 -14.3300 -14.3300 -14.2680 -14.2680 -8.0848 -8.0848 -8.0037 -8.0037 -7.9907 -7.9907 -7.9437 -7.9437 -6.9630 -6.9630 -6.9464 -6.9464 -6.8103 -6.8103 -6.7746 -6.7746 -5.9070 -5.9070 -5.7247 -5.7247 -5.4687 -5.4687 -5.3695 -5.3695 -3.9754 -3.9754 -3.9539 -3.9539 -3.8756 -3.8756 -3.8339 -3.8339 -3.5416 -3.5416 -3.4369 -3.4369 -3.3700 -3.3700 -3.3402 -3.3402 -3.2773 -3.2773 -3.1113 -3.1113 -3.0473 -3.0473 -3.0121 -3.0121 4.3201 4.3201 4.4511 4.4511 4.7395 4.7395 4.8846 4.8846 4.9280 4.9280 5.0954 5.1000 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 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 0.6699 0.2309 ( 9418 PWs) bands (ev): -17.9743 -17.9743 -17.9414 -17.9414 -17.9130 -17.9130 -17.9030 -17.9030 -14.3644 -14.3644 -14.3556 -14.3556 -14.3334 -14.3334 -14.2911 -14.2911 -8.0933 -8.0933 -8.0463 -8.0463 -7.9590 -7.9590 -7.9273 -7.9273 -6.9754 -6.9754 -6.8970 -6.8970 -6.7934 -6.7934 -6.7802 -6.7802 -5.9241 -5.9241 -5.6903 -5.6903 -5.5756 -5.5756 -5.3388 -5.3388 -4.0094 -4.0094 -3.8802 -3.8802 -3.8787 -3.8787 -3.8498 -3.8498 -3.5659 -3.5659 -3.4229 -3.4229 -3.3871 -3.3871 -3.3457 -3.3457 -3.2276 -3.2276 -3.2231 -3.2231 -3.0069 -3.0069 -2.9709 -2.9709 4.4469 4.4469 4.5964 4.5964 4.6681 4.6681 4.8154 4.8154 4.9307 4.9307 5.0123 5.0123 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 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 0.6699-0.4696 ( 9406 PWs) bands (ev): -17.9607 -17.9607 -17.9555 -17.9555 -17.9163 -17.9163 -17.8994 -17.8994 -14.3921 -14.3921 -14.3358 -14.3358 -14.3264 -14.3264 -14.2898 -14.2898 -8.1146 -8.1146 -8.0018 -8.0018 -7.9881 -7.9881 -7.9194 -7.9194 -6.9849 -6.9849 -6.9197 -6.9197 -6.7924 -6.7924 -6.7635 -6.7635 -5.8181 -5.8181 -5.8103 -5.8103 -5.4778 -5.4778 -5.3948 -5.3948 -4.0364 -4.0364 -3.9367 -3.9367 -3.8915 -3.8915 -3.8249 -3.8249 -3.4961 -3.4961 -3.4491 -3.4491 -3.3826 -3.3826 -3.3040 -3.3040 -3.2814 -3.2814 -3.1418 -3.1418 -3.0302 -3.0302 -3.0170 -3.0170 4.4274 4.4274 4.4558 4.4558 4.7907 4.7907 4.8496 4.8496 4.9775 4.9775 5.1201 5.1201 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 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 = 0.0000-1.0049 0.1790 ( 9438 PWs) bands (ev): -17.9593 -17.9593 -17.9330 -17.9330 -17.9170 -17.9170 -17.8862 -17.8862 -14.3876 -14.3876 -14.3335 -14.3335 -14.3067 -14.3067 -14.2490 -14.2490 -8.1261 -8.1261 -8.0520 -8.0520 -7.9855 -7.9855 -7.9595 -7.9595 -7.0735 -7.0735 -7.0679 -7.0679 -6.9053 -6.9053 -6.8369 -6.8369 -5.7624 -5.7624 -5.6809 -5.6809 -5.4304 -5.4304 -5.4228 -5.4228 -3.9917 -3.9917 -3.9803 -3.9803 -3.9483 -3.9483 -3.8123 -3.8123 -3.6009 -3.6009 -3.4379 -3.4379 -3.3608 -3.3608 -3.3429 -3.3429 -3.2928 -3.2928 -3.1173 -3.1173 -3.0449 -3.0449 -3.0417 -3.0417 4.2992 4.2992 4.3442 4.3442 4.7379 4.7379 4.8367 4.8367 5.0799 5.0799 5.1688 5.1688 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 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 = 0.0000-1.0049 0.5292 ( 9422 PWs) bands (ev): -17.9530 -17.9530 -17.9399 -17.9399 -17.9091 -17.9091 -17.8937 -17.8937 -14.3676 -14.3676 -14.3272 -14.3272 -14.3126 -14.3126 -14.2704 -14.2704 -8.1149 -8.1149 -8.0539 -8.0539 -8.0108 -8.0108 -7.9545 -7.9545 -7.0521 -7.0521 -7.0518 -7.0518 -6.8819 -6.8819 -6.8468 -6.8468 -5.7695 -5.7695 -5.7225 -5.7225 -5.4303 -5.4303 -5.4238 -5.4238 -3.9931 -3.9931 -3.9496 -3.9496 -3.9132 -3.9132 -3.8738 -3.8738 -3.5464 -3.5464 -3.4569 -3.4569 -3.4164 -3.4164 -3.3632 -3.3632 -3.2383 -3.2383 -3.2054 -3.2054 -3.0164 -3.0164 -2.9991 -2.9991 4.4298 4.4298 4.4399 4.4399 4.7403 4.7403 4.7743 4.7743 5.0720 5.0720 5.1497 5.1497 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 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 = 0.3333-0.0000-0.0000 ( 9450 PWs) bands (ev): -18.0108 -18.0108 -17.9799 -17.9799 -17.9280 -17.9280 -17.9204 -17.9204 -14.4208 -14.4208 -14.4079 -14.4079 -14.3656 -14.3656 -14.3445 -14.3445 -8.0229 -8.0229 -7.9966 -7.9966 -7.8973 -7.8973 -7.8612 -7.8612 -6.5506 -6.5506 -6.5423 -6.5423 -6.5068 -6.5068 -6.5040 -6.5040 -6.1120 -6.1120 -5.8980 -5.8980 -5.5979 -5.5979 -5.4219 -5.4219 -3.9933 -3.9933 -3.9280 -3.9280 -3.8150 -3.8150 -3.7831 -3.7831 -3.3939 -3.3939 -3.3741 -3.3741 -3.3542 -3.3542 -3.3361 -3.3361 -3.2037 -3.2037 -3.0713 -3.0713 -3.0329 -3.0329 -3.0018 -3.0018 4.3576 4.3576 4.4564 4.4564 4.5827 4.5827 4.6155 4.6155 4.7192 4.7192 4.8094 4.8094 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 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 = 0.3333-0.0000 0.3502 ( 9453 PWs) bands (ev): -17.9994 -17.9994 -17.9822 -17.9822 -17.9320 -17.9320 -17.9259 -17.9259 -14.4158 -14.4158 -14.4046 -14.4046 -14.3663 -14.3663 -14.3524 -14.3524 -7.9999 -7.9999 -7.9864 -7.9864 -7.9062 -7.9062 -7.8890 -7.8890 -6.5610 -6.5610 -6.5571 -6.5571 -6.4828 -6.4828 -6.4786 -6.4786 -6.0322 -6.0322 -5.9026 -5.9026 -5.6199 -5.6199 -5.5135 -5.5135 -3.9484 -3.9484 -3.9162 -3.9162 -3.8622 -3.8622 -3.7985 -3.7985 -3.4107 -3.4107 -3.4080 -3.4080 -3.3171 -3.3171 -3.2945 -3.2945 -3.2061 -3.2061 -3.1320 -3.1320 -3.0081 -3.0081 -2.9857 -2.9857 4.4486 4.4486 4.5010 4.5010 4.6024 4.6024 4.6489 4.6489 4.8005 4.8005 4.8593 4.8593 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 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 = 0.3333 0.3350-0.0597 ( 9437 PWs) bands (ev): -17.9974 -17.9974 -17.9706 -17.9706 -17.9222 -17.9222 -17.9132 -17.9132 -14.4026 -14.4026 -14.3965 -14.3965 -14.3529 -14.3529 -14.3228 -14.3228 -8.0176 -8.0176 -8.0091 -8.0091 -7.9218 -7.9218 -7.9009 -7.9009 -6.6895 -6.6895 -6.6699 -6.6699 -6.6326 -6.6326 -6.6195 -6.6195 -6.0282 -6.0282 -5.8356 -5.8356 -5.5707 -5.5707 -5.4141 -5.4141 -3.9550 -3.9550 -3.9120 -3.9120 -3.8559 -3.8559 -3.8033 -3.8033 -3.4304 -3.4304 -3.4166 -3.4166 -3.3505 -3.3505 -3.3432 -3.3432 -3.2105 -3.2105 -3.0984 -3.0984 -3.0398 -3.0398 -3.0028 -3.0028 4.4149 4.4149 4.5399 4.5399 4.6428 4.6428 4.6881 4.6881 4.8749 4.8749 4.9855 4.9855 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 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 = 0.3333 0.3350 0.2906 ( 9451 PWs) bands (ev): -17.9911 -17.9911 -17.9704 -17.9704 -17.9235 -17.9235 -17.9188 -17.9188 -14.3991 -14.3991 -14.3801 -14.3801 -14.3539 -14.3539 -14.3424 -14.3424 -8.0493 -8.0493 -8.0082 -8.0082 -7.9093 -7.9093 -7.8791 -7.8791 -6.7129 -6.7129 -6.6635 -6.6635 -6.6065 -6.6065 -6.5895 -6.5895 -6.0078 -6.0078 -5.8372 -5.8372 -5.6137 -5.6137 -5.4436 -5.4436 -3.9816 -3.9816 -3.9080 -3.9080 -3.8385 -3.8385 -3.8047 -3.8047 -3.4616 -3.4616 -3.4209 -3.4209 -3.3426 -3.3426 -3.3108 -3.3108 -3.1958 -3.1958 -3.1589 -3.1589 -3.0214 -3.0214 -2.9745 -2.9745 4.5034 4.5034 4.5642 4.5642 4.6680 4.6680 4.7345 4.7345 4.8297 4.8297 4.8989 4.8989 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 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 = 0.3333 0.3350-0.4099 ( 9455 PWs) bands (ev): -17.9837 -17.9837 -17.9750 -17.9750 -17.9263 -17.9263 -17.9189 -17.9189 -14.4031 -14.4031 -14.3924 -14.3924 -14.3472 -14.3472 -14.3325 -14.3325 -8.0244 -8.0244 -7.9835 -7.9835 -7.9224 -7.9224 -7.9213 -7.9213 -6.7166 -6.7166 -6.6823 -6.6823 -6.6001 -6.6001 -6.5941 -6.5941 -5.9210 -5.9210 -5.8606 -5.8606 -5.5541 -5.5541 -5.5377 -5.5377 -3.9474 -3.9474 -3.9146 -3.9146 -3.8632 -3.8632 -3.8285 -3.8285 -3.4426 -3.4426 -3.3920 -3.3920 -3.3390 -3.3390 -3.3120 -3.3120 -3.2418 -3.2418 -3.1545 -3.1545 -3.0201 -3.0201 -2.9727 -2.9727 4.5225 4.5225 4.6113 4.6113 4.7040 4.7040 4.7535 4.7535 4.8152 4.8152 4.8782 4.8782 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 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 = 0.3333 0.6699-0.1193 ( 9427 PWs) bands (ev): -17.9695 -17.9695 -17.9521 -17.9521 -17.9110 -17.9110 -17.8990 -17.8990 -14.3812 -14.3812 -14.3657 -14.3657 -14.3142 -14.3142 -14.2832 -14.2832 -8.0637 -8.0637 -8.0226 -8.0226 -7.9772 -7.9772 -7.9519 -7.9519 -6.9399 -6.9399 -6.9021 -6.9021 -6.8579 -6.8579 -6.8125 -6.8125 -5.8300 -5.8300 -5.6977 -5.6977 -5.5242 -5.5242 -5.4271 -5.4271 -3.9460 -3.9460 -3.9237 -3.9237 -3.8768 -3.8768 -3.8526 -3.8526 -3.5249 -3.5249 -3.4739 -3.4739 -3.3914 -3.3914 -3.3744 -3.3744 -3.2231 -3.2231 -3.1282 -3.1282 -3.0417 -3.0417 -3.0103 -3.0103 4.3919 4.3919 4.5467 4.5467 4.7173 4.7173 4.9105 4.9105 4.9436 4.9436 5.0295 5.0295 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 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 = 0.3333 0.6699 0.2309 ( 9425 PWs) bands (ev): -17.9668 -17.9668 -17.9506 -17.9506 -17.9096 -17.9096 -17.9049 -17.9049 -14.3588 -14.3588 -14.3441 -14.3441 -14.3361 -14.3361 -14.3063 -14.3063 -8.0751 -8.0751 -8.0499 -8.0499 -7.9544 -7.9544 -7.9380 -7.9380 -6.9496 -6.9496 -6.8964 -6.8964 -6.8177 -6.8177 -6.7963 -6.7963 -5.8615 -5.8615 -5.6873 -5.6873 -5.5835 -5.5835 -5.4093 -5.4093 -3.9666 -3.9666 -3.9004 -3.9004 -3.8732 -3.8732 -3.8547 -3.8547 -3.5322 -3.5322 -3.4612 -3.4612 -3.3986 -3.3986 -3.3596 -3.3596 -3.2313 -3.2313 -3.1936 -3.1936 -3.0150 -3.0150 -2.9753 -2.9753 4.5181 4.5181 4.5710 4.5710 4.7892 4.7892 4.8692 4.8692 4.9028 4.9028 4.9963 4.9963 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 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 = 0.3333 0.6699-0.4696 ( 9435 PWs) bands (ev): -17.9586 -17.9586 -17.9557 -17.9557 -17.9132 -17.9132 -17.9045 -17.9045 -14.3787 -14.3787 -14.3506 -14.3506 -14.3170 -14.3170 -14.2986 -14.2986 -8.0892 -8.0892 -8.0393 -8.0393 -7.9560 -7.9560 -7.9308 -7.9308 -6.9593 -6.9593 -6.9171 -6.9171 -6.8126 -6.8126 -6.7924 -6.7924 -5.7611 -5.7611 -5.7219 -5.7219 -5.5476 -5.5476 -5.4808 -5.4808 -3.9919 -3.9919 -3.9150 -3.9150 -3.8903 -3.8903 -3.8447 -3.8447 -3.4874 -3.4874 -3.4420 -3.4420 -3.4168 -3.4168 -3.3555 -3.3555 -3.2646 -3.2646 -3.1905 -3.1905 -3.0040 -3.0040 -2.9767 -2.9767 4.4924 4.4924 4.6152 4.6152 4.7013 4.7013 4.8945 4.8945 4.9853 4.9853 5.0103 5.0103 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 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 = 0.3333-1.0049 0.1790 ( 9416 PWs) bands (ev): -17.9546 -17.9546 -17.9431 -17.9431 -17.9058 -17.9058 -17.8920 -17.8920 -14.3746 -14.3746 -14.3475 -14.3475 -14.2923 -14.2923 -14.2635 -14.2635 -8.1040 -8.1040 -8.0645 -8.0645 -7.9760 -7.9760 -7.9662 -7.9662 -7.0583 -7.0583 -7.0001 -7.0001 -6.9691 -6.9691 -6.8896 -6.8896 -5.6849 -5.6849 -5.6052 -5.6052 -5.5210 -5.5210 -5.4723 -5.4723 -3.9777 -3.9777 -3.9397 -3.9397 -3.9079 -3.9079 -3.8443 -3.8443 -3.5816 -3.5816 -3.4591 -3.4591 -3.4467 -3.4467 -3.4021 -3.4021 -3.2352 -3.2352 -3.1352 -3.1352 -3.0276 -3.0276 -3.0220 -3.0220 4.3255 4.3255 4.5651 4.5651 4.6184 4.6184 4.9021 4.9021 5.0862 5.0862 5.1255 5.1255 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 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 = 0.3333-1.0049 0.5292 ( 9416 PWs) bands (ev): -17.9498 -17.9498 -17.9433 -17.9433 -17.9052 -17.9052 -17.8975 -17.8975 -14.3543 -14.3543 -14.3268 -14.3268 -14.3131 -14.3131 -14.2847 -14.2847 -8.0963 -8.0963 -8.0651 -8.0651 -7.9939 -7.9939 -7.9659 -7.9659 -7.0439 -7.0439 -7.0247 -7.0247 -6.9113 -6.9113 -6.8820 -6.8820 -5.6901 -5.6901 -5.6489 -5.6489 -5.5117 -5.5117 -5.4908 -5.4908 -3.9538 -3.9538 -3.9283 -3.9283 -3.9112 -3.9112 -3.8814 -3.8814 -3.5327 -3.5327 -3.4725 -3.4725 -3.4365 -3.4365 -3.4177 -3.4177 -3.2457 -3.2457 -3.2142 -3.2142 -2.9975 -2.9975 -2.9823 -2.9823 4.4501 4.4501 4.5831 4.5831 4.6935 4.6935 4.8804 4.8804 5.0096 5.0096 5.0820 5.0820 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 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 -0.6159 ev ! total energy = -195.05371140 Ry Harris-Foulkes estimate = -195.05371140 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.44012724 Ry hartree contribution = 80.23250743 Ry xc contribution = -68.61849812 Ry ewald contribution = -84.22759347 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H3C2N.save init_run : 7.07s CPU 3.88s WALL ( 1 calls) electrons : 110.74s CPU 60.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.76s CPU 3.01s WALL ( 1 calls) potinit : 0.40s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 96.00s CPU 52.43s WALL ( 9 calls) sum_band : 13.60s CPU 7.19s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.18s CPU 0.10s WALL ( 10 calls) newd : 0.65s CPU 0.35s WALL ( 10 calls) mix_rho : 0.15s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.19s WALL ( 380 calls) cegterg : 93.66s CPU 51.22s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.35s WALL ( 180 calls) addusdens : 0.40s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 61.86s CPU 32.94s WALL ( 723 calls) s_psi : 5.09s CPU 2.61s WALL ( 723 calls) g_psi : 0.17s CPU 0.09s WALL ( 523 calls) cdiaghg : 17.48s CPU 10.46s WALL ( 703 calls) cegterg:over : 5.33s CPU 2.87s WALL ( 523 calls) cegterg:upda : 3.89s CPU 2.13s WALL ( 523 calls) cegterg:last : 1.16s CPU 0.74s WALL ( 180 calls) cdiaghg:chol : 0.97s CPU 0.60s WALL ( 703 calls) cdiaghg:inve : 0.61s CPU 0.38s WALL ( 703 calls) cdiaghg:para : 1.12s CPU 0.70s WALL ( 1406 calls) Called by h_psi: h_psi:vloc : 51.13s CPU 27.33s WALL ( 723 calls) h_psi:vnl : 10.48s CPU 5.47s WALL ( 723 calls) add_vuspsi : 5.18s CPU 2.70s WALL ( 723 calls) General routines calbec : 7.15s CPU 3.70s WALL ( 903 calls) fft : 0.42s CPU 0.23s WALL ( 294 calls) ffts : 0.09s CPU 0.05s WALL ( 76 calls) fftw : 56.09s CPU 29.85s WALL ( 188100 calls) interpolate : 0.19s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 25.60s CPU 13.56s WALL ( 188470 calls) PWSCF : 2m 1.18s CPU 1m 8.46s WALL This run was terminated on: 0:26:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=