Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:35: 5 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 36 20 5 2013 868 129 Max 37 21 6 2018 891 139 Sum 2595 1491 427 145157 63289 9803 bravais-lattice index = 14 lattice parameter (alat) = 13.4367 a.u. unit-cell volume = 1453.7177 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 13.436708 celldm(2)= 0.550714 celldm(3)= 1.106970 celldm(4)= 0.183780 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 0.550714 0.000000 ) a(3) = ( 0.000000 0.203439 1.088116 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.815823 -0.339494 ) b(3) = ( 0.000000 0.000000 0.919020 ) 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 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 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 0.3063400), wk = 0.0370370 k( 3) = ( 0.0000000 0.3026372 -0.0565823), wk = 0.0370370 k( 4) = ( 0.0000000 0.3026372 0.2497577), wk = 0.0370370 k( 5) = ( 0.0000000 0.3026372 -0.3629224), wk = 0.0370370 k( 6) = ( 0.0000000 0.6052744 -0.1131647), wk = 0.0370370 k( 7) = ( 0.0000000 0.6052744 0.1931753), wk = 0.0370370 k( 8) = ( 0.0000000 0.6052744 -0.4195047), wk = 0.0370370 k( 9) = ( 0.0000000 -0.9079115 0.1697470), wk = 0.0185185 k( 10) = ( 0.0000000 -0.9079115 0.4760870), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3063400), wk = 0.0740741 k( 13) = ( 0.3333333 0.3026372 -0.0565823), wk = 0.0740741 k( 14) = ( 0.3333333 0.3026372 0.2497577), wk = 0.0740741 k( 15) = ( 0.3333333 0.3026372 -0.3629224), wk = 0.0740741 k( 16) = ( 0.3333333 0.6052744 -0.1131647), wk = 0.0740741 k( 17) = ( 0.3333333 0.6052744 0.1931753), wk = 0.0740741 k( 18) = ( 0.3333333 0.6052744 -0.4195047), wk = 0.0740741 k( 19) = ( 0.3333333 -0.9079115 0.1697470), wk = 0.0370370 k( 20) = ( 0.3333333 -0.9079115 0.4760870), 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: 145157 G-vectors FFT dimensions: ( 80, 45, 90) Smooth grid: 63289 G-vectors FFT dimensions: ( 60, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 224, 76) NL pseudopotentials 0.31 Mb ( 112, 184) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2018) G-vector shells 0.01 Mb ( 1944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 224, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.43 Mb ( 184, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99959, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.0 secs total energy = -236.89688143 Ry Harris-Foulkes estimate = -239.06624283 Ry estimated scf accuracy < 3.28054131 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.9 secs total energy = -237.48165237 Ry Harris-Foulkes estimate = -238.23947960 Ry estimated scf accuracy < 1.32483593 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.7 secs total energy = -237.78618377 Ry Harris-Foulkes estimate = -237.92782362 Ry estimated scf accuracy < 0.30447921 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.4 total cpu time spent up to now is 37.8 secs total energy = -237.85022938 Ry Harris-Foulkes estimate = -237.86826150 Ry estimated scf accuracy < 0.03718745 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-05, avg # of iterations = 4.6 total cpu time spent up to now is 47.3 secs total energy = -237.86217583 Ry Harris-Foulkes estimate = -237.86662691 Ry estimated scf accuracy < 0.00986821 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.0 total cpu time spent up to now is 54.0 secs total energy = -237.86388055 Ry Harris-Foulkes estimate = -237.86453427 Ry estimated scf accuracy < 0.00149040 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.9 total cpu time spent up to now is 62.2 secs total energy = -237.86434113 Ry Harris-Foulkes estimate = -237.86435576 Ry estimated scf accuracy < 0.00004465 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 3.2 total cpu time spent up to now is 69.3 secs total energy = -237.86435189 Ry Harris-Foulkes estimate = -237.86435346 Ry estimated scf accuracy < 0.00000449 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 76.7 secs total energy = -237.86435332 Ry Harris-Foulkes estimate = -237.86435350 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 84.5 secs total energy = -237.86435339 Ry Harris-Foulkes estimate = -237.86435341 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7905 PWs) bands (ev): -23.1661 -23.1661 -23.0158 -23.0158 -20.5028 -20.5028 -20.2567 -20.2567 -14.6579 -14.6579 -14.5441 -14.5441 -13.1605 -13.1605 -13.1471 -13.1471 -11.4870 -11.4870 -11.2782 -11.2782 -8.5201 -8.5201 -8.4941 -8.4941 -6.5708 -6.5708 -6.2471 -6.2471 -6.0111 -6.0111 -5.9568 -5.9568 -5.8763 -5.8763 -5.7484 -5.7484 -5.4840 -5.4840 -5.4033 -5.4033 -5.3057 -5.3057 -5.1751 -5.1751 -4.3286 -4.3286 -3.9430 -3.9430 -2.3433 -2.3433 -2.2603 -2.2603 -2.2408 -2.2408 -1.5294 -1.5294 -1.4580 -1.4580 -1.3903 -1.3903 -0.9928 -0.9928 -0.7129 -0.7129 3.3678 3.3678 3.4011 3.4011 5.3775 5.3775 5.8950 5.8950 6.0523 6.0523 7.5365 7.5366 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 0.3063 ( 7893 PWs) bands (ev): -23.1660 -23.1660 -23.0158 -23.0158 -20.5028 -20.5028 -20.2568 -20.2568 -14.6718 -14.6718 -14.5297 -14.5297 -13.2122 -13.2122 -13.0917 -13.0917 -11.4920 -11.4919 -11.2778 -11.2777 -8.5328 -8.5324 -8.4756 -8.4751 -6.6093 -6.6092 -6.2632 -6.2625 -6.0081 -6.0079 -5.9626 -5.9621 -5.7549 -5.7538 -5.6626 -5.6616 -5.5609 -5.5603 -5.4661 -5.4650 -5.3016 -5.3012 -5.2160 -5.2155 -4.3134 -4.3129 -3.9802 -3.9800 -2.3351 -2.3348 -2.2512 -2.2511 -2.1333 -2.1324 -1.5891 -1.5881 -1.4883 -1.4881 -1.4216 -1.4212 -0.9993 -0.9992 -0.6685 -0.6683 3.2617 3.2617 3.5158 3.5159 5.6508 5.6514 5.8348 5.8351 6.1848 6.1857 6.7146 6.7149 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 0.3026-0.0566 ( 7893 PWs) bands (ev): -23.1588 -23.1588 -23.0124 -23.0124 -20.4978 -20.4978 -20.2568 -20.2568 -14.6156 -14.6156 -14.5129 -14.5129 -13.1551 -13.1551 -13.1340 -13.1339 -11.4932 -11.4932 -11.2816 -11.2815 -8.5261 -8.5248 -8.4981 -8.4969 -6.5901 -6.5896 -6.2686 -6.2675 -6.0160 -6.0154 -5.9621 -5.9607 -5.9384 -5.9367 -5.7728 -5.7713 -5.5709 -5.5693 -5.4814 -5.4795 -5.4404 -5.4399 -5.3225 -5.3218 -4.3407 -4.3403 -3.9636 -3.9635 -2.4679 -2.4660 -2.2845 -2.2843 -2.1243 -2.1217 -1.5326 -1.5323 -1.4411 -1.4403 -1.3892 -1.3891 -0.9859 -0.9854 -0.7050 -0.7045 3.4520 3.4521 3.5667 3.5669 5.7309 5.7314 5.9483 5.9483 6.1019 6.1028 7.5697 7.5701 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 0.3026 0.2498 ( 7920 PWs) bands (ev): -23.1587 -23.1587 -23.0124 -23.0124 -20.4978 -20.4978 -20.2569 -20.2569 -14.6265 -14.6265 -14.5010 -14.5010 -13.2048 -13.2048 -13.0811 -13.0810 -11.4997 -11.4996 -11.2808 -11.2807 -8.5359 -8.5350 -8.4808 -8.4801 -6.6231 -6.6229 -6.2565 -6.2548 -6.0302 -6.0298 -6.0052 -6.0048 -5.9172 -5.9151 -5.6983 -5.6970 -5.5976 -5.5964 -5.4614 -5.4596 -5.4261 -5.4250 -5.3497 -5.3484 -4.3128 -4.3123 -4.0002 -4.0001 -2.4555 -2.4544 -2.2822 -2.2816 -2.0488 -2.0461 -1.6164 -1.6159 -1.5038 -1.5027 -1.3637 -1.3631 -0.9948 -0.9939 -0.6643 -0.6641 3.3580 3.3581 3.6631 3.6633 5.7351 5.7355 5.9782 5.9790 6.2255 6.2267 7.2249 7.2255 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 0.3026-0.3629 ( 7907 PWs) bands (ev): -23.1587 -23.1587 -23.0124 -23.0124 -20.4978 -20.4978 -20.2569 -20.2569 -14.6290 -14.6290 -14.4990 -14.4990 -13.1950 -13.1950 -13.0925 -13.0925 -11.4847 -11.4846 -11.2922 -11.2921 -8.5401 -8.5388 -8.4810 -8.4797 -6.6127 -6.6127 -6.2834 -6.2824 -6.0040 -6.0038 -5.9646 -5.9639 -5.8223 -5.8221 -5.7238 -5.7225 -5.6111 -5.6106 -5.5324 -5.5309 -5.4463 -5.4447 -5.3829 -5.3827 -4.3392 -4.3389 -3.9818 -3.9814 -2.4541 -2.4530 -2.2566 -2.2556 -2.1011 -2.0996 -1.5627 -1.5607 -1.4405 -1.4396 -1.3913 -1.3903 -0.9871 -0.9868 -0.6969 -0.6963 3.3959 3.3960 3.6293 3.6295 5.8299 5.8303 6.1118 6.1125 6.3148 6.3155 6.6983 6.6986 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 0.6053-0.1132 ( 7923 PWs) bands (ev): -23.1440 -23.1440 -23.0058 -23.0058 -20.4875 -20.4875 -20.2572 -20.2572 -14.5230 -14.5230 -14.4523 -14.4523 -13.1438 -13.1437 -13.1100 -13.1100 -11.5077 -11.5077 -11.2891 -11.2891 -8.5371 -8.5359 -8.5049 -8.5039 -6.6273 -6.6267 -6.3610 -6.3600 -6.1727 -6.1719 -6.0082 -6.0080 -5.9806 -5.9790 -5.8752 -5.8734 -5.7110 -5.7099 -5.6516 -5.6510 -5.5708 -5.5694 -5.4668 -5.4660 -4.3534 -4.3530 -4.0031 -4.0030 -2.6202 -2.6193 -2.3448 -2.3446 -1.9664 -1.9650 -1.5376 -1.5371 -1.5063 -1.5050 -1.3727 -1.3719 -0.9733 -0.9724 -0.6996 -0.6991 3.6129 3.6129 3.8316 3.8317 5.9947 5.9950 6.0937 6.0943 6.6720 6.6723 7.8137 7.8141 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 0.6053 0.1932 ( 7919 PWs) bands (ev): -23.1439 -23.1439 -23.0058 -23.0058 -20.4875 -20.4875 -20.2572 -20.2572 -14.5300 -14.5300 -14.4439 -14.4439 -13.1814 -13.1814 -13.0717 -13.0717 -11.5021 -11.5021 -11.2989 -11.2988 -8.5461 -8.5448 -8.4909 -8.4897 -6.6424 -6.6421 -6.3018 -6.3016 -6.2660 -6.2643 -6.0421 -6.0407 -6.0071 -6.0067 -5.7737 -5.7723 -5.7396 -5.7388 -5.7313 -5.7296 -5.4697 -5.4682 -5.4349 -5.4343 -4.3253 -4.3251 -4.0142 -4.0141 -2.6166 -2.6159 -2.3733 -2.3732 -1.9627 -1.9615 -1.6434 -1.6429 -1.5018 -1.5008 -1.2951 -1.2936 -0.9773 -0.9755 -0.6959 -0.6957 3.5308 3.5308 3.8999 3.9001 5.9528 5.9535 6.1619 6.1620 6.7222 6.7225 7.5761 7.5769 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 0.6053-0.4195 ( 7931 PWs) bands (ev): -23.1439 -23.1439 -23.0058 -23.0058 -20.4875 -20.4875 -20.2573 -20.2573 -14.5332 -14.5332 -14.4413 -14.4413 -13.1715 -13.1714 -13.0835 -13.0835 -11.4856 -11.4856 -11.3117 -11.3117 -8.5499 -8.5488 -8.4911 -8.4902 -6.6275 -6.6273 -6.3633 -6.3613 -6.1507 -6.1481 -6.0209 -6.0199 -6.0050 -6.0035 -5.8577 -5.8570 -5.6975 -5.6969 -5.6642 -5.6621 -5.5645 -5.5641 -5.4769 -5.4753 -4.3530 -4.3528 -3.9984 -3.9981 -2.6120 -2.6113 -2.3535 -2.3531 -2.0228 -2.0222 -1.5768 -1.5752 -1.4225 -1.4220 -1.3351 -1.3340 -0.9628 -0.9625 -0.7391 -0.7384 3.5686 3.5687 3.8711 3.8712 5.9510 5.9515 6.1619 6.1622 7.0663 7.0665 7.3052 7.3059 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 = 0.0000-0.9079 0.1697 ( 7944 PWs) bands (ev): -23.1365 -23.1365 -23.0026 -23.0026 -20.4823 -20.4823 -20.2575 -20.2575 -14.4686 -14.4686 -14.4269 -14.4269 -13.1380 -13.1380 -13.0992 -13.0992 -11.5163 -11.5163 -11.2933 -11.2933 -8.5421 -8.5421 -8.5077 -8.5077 -6.6440 -6.6440 -6.4489 -6.4489 -6.2800 -6.2800 -6.0397 -6.0397 -5.9868 -5.9868 -5.9708 -5.9708 -5.7553 -5.7553 -5.7107 -5.7107 -5.5857 -5.5857 -5.4908 -5.4908 -4.3557 -4.3557 -4.0227 -4.0227 -2.6840 -2.6840 -2.3806 -2.3806 -1.8870 -1.8870 -1.5620 -1.5620 -1.5219 -1.5219 -1.3911 -1.3911 -0.9684 -0.9684 -0.7008 -0.7008 3.6760 3.6760 3.9401 3.9401 6.0238 6.0238 6.0799 6.0799 7.4716 7.4716 7.6461 7.6461 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 = 0.0000-0.9079 0.4761 ( 7924 PWs) bands (ev): -23.1364 -23.1364 -23.0026 -23.0026 -20.4823 -20.4823 -20.2575 -20.2575 -14.4758 -14.4758 -14.4182 -14.4182 -13.1657 -13.1657 -13.0733 -13.0732 -11.4957 -11.4957 -11.3153 -11.3153 -8.5525 -8.5523 -8.4956 -8.4953 -6.6451 -6.6447 -6.4497 -6.4483 -6.2767 -6.2745 -6.1090 -6.1082 -6.0335 -6.0335 -5.8583 -5.8569 -5.8055 -5.8053 -5.7606 -5.7601 -5.5104 -5.5096 -5.4520 -5.4511 -4.3415 -4.3413 -4.0115 -4.0115 -2.6841 -2.6841 -2.4126 -2.4125 -1.9705 -1.9700 -1.6409 -1.6402 -1.4464 -1.4457 -1.2914 -1.2902 -0.9568 -0.9558 -0.7428 -0.7425 3.6067 3.6068 3.9901 3.9903 5.9997 6.0000 6.1425 6.1427 7.6240 7.6246 7.7018 7.7021 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 ( 7891 PWs) bands (ev): -23.1306 -23.1306 -23.0556 -23.0556 -20.4397 -20.4397 -20.3168 -20.3168 -14.6363 -14.6363 -14.5795 -14.5795 -13.1345 -13.1345 -13.1264 -13.1264 -11.4622 -11.4622 -11.3565 -11.3565 -8.4923 -8.4923 -8.4802 -8.4801 -6.4746 -6.4743 -6.3455 -6.3453 -6.0825 -6.0825 -5.9854 -5.9849 -5.8082 -5.8081 -5.7790 -5.7777 -5.4675 -5.4666 -5.4327 -5.4311 -5.2667 -5.2659 -5.2013 -5.2003 -4.2303 -4.2300 -4.0422 -4.0420 -2.3259 -2.3251 -2.2869 -2.2853 -2.0017 -2.0003 -1.6008 -1.5999 -1.4986 -1.4985 -1.4306 -1.4302 -0.9617 -0.9613 -0.8083 -0.8080 3.4032 3.4034 3.4191 3.4191 5.6297 5.6297 5.9494 5.9495 5.9831 5.9832 6.6671 6.6672 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 0.3063 ( 7892 PWs) bands (ev): -23.1305 -23.1305 -23.0556 -23.0556 -20.4397 -20.4397 -20.3169 -20.3168 -14.6434 -14.6434 -14.5737 -14.5737 -13.1571 -13.1571 -13.1001 -13.1000 -11.4646 -11.4645 -11.3545 -11.3544 -8.5005 -8.5003 -8.4786 -8.4784 -6.5045 -6.5041 -6.3619 -6.3610 -6.0352 -6.0349 -5.9873 -5.9869 -5.7320 -5.7311 -5.6836 -5.6824 -5.5249 -5.5236 -5.4955 -5.4939 -5.2771 -5.2767 -5.2366 -5.2359 -4.2460 -4.2458 -4.0718 -4.0717 -2.3194 -2.3185 -2.2805 -2.2791 -1.9223 -1.9212 -1.6343 -1.6336 -1.4833 -1.4829 -1.4436 -1.4431 -0.9816 -0.9809 -0.7986 -0.7981 3.3490 3.3493 3.4770 3.4772 5.7098 5.7100 5.8932 5.8936 6.2198 6.2201 6.7985 6.7990 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 0.3026-0.0566 ( 7901 PWs) bands (ev): -23.1242 -23.1241 -23.0511 -23.0511 -20.4360 -20.4360 -20.3157 -20.3157 -14.5962 -14.5961 -14.5448 -14.5448 -13.1294 -13.1294 -13.1179 -13.1179 -11.4643 -11.4643 -11.3567 -11.3567 -8.5037 -8.5032 -8.4859 -8.4854 -6.4946 -6.4940 -6.3565 -6.3555 -6.0671 -6.0669 -5.9840 -5.9832 -5.8852 -5.8845 -5.8098 -5.8094 -5.5614 -5.5599 -5.5165 -5.5156 -5.4071 -5.4052 -5.3448 -5.3433 -4.2456 -4.2451 -4.0592 -4.0588 -2.4034 -2.4026 -2.3057 -2.3045 -1.9385 -1.9365 -1.5867 -1.5854 -1.4810 -1.4800 -1.4120 -1.4114 -0.9631 -0.9626 -0.8087 -0.8082 3.4956 3.4958 3.5557 3.5558 5.7882 5.7883 5.9662 5.9666 6.2220 6.2223 6.9071 6.9074 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 0.3026 0.2498 ( 7904 PWs) bands (ev): -23.1241 -23.1241 -23.0511 -23.0511 -20.4360 -20.4360 -20.3157 -20.3157 -14.6014 -14.6014 -14.5399 -14.5399 -13.1522 -13.1522 -13.0931 -13.0931 -11.4671 -11.4671 -11.3542 -11.3541 -8.5101 -8.5096 -8.4860 -8.4856 -6.5158 -6.5153 -6.3578 -6.3566 -6.0336 -6.0333 -6.0140 -6.0134 -5.8778 -5.8758 -5.7815 -5.7797 -5.5481 -5.5471 -5.5171 -5.5165 -5.3899 -5.3882 -5.3617 -5.3601 -4.2545 -4.2541 -4.0864 -4.0863 -2.4012 -2.4005 -2.3092 -2.3082 -1.8804 -1.8787 -1.6284 -1.6279 -1.4856 -1.4850 -1.4062 -1.4060 -0.9811 -0.9801 -0.7991 -0.7986 3.4507 3.4510 3.6057 3.6060 5.7496 5.7498 5.9493 5.9496 6.3886 6.3888 7.0142 7.0148 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 0.3026-0.3629 ( 7908 PWs) bands (ev): -23.1241 -23.1241 -23.0511 -23.0511 -20.4361 -20.4360 -20.3158 -20.3158 -14.6032 -14.6032 -14.5390 -14.5390 -13.1467 -13.1466 -13.0978 -13.0978 -11.4597 -11.4596 -11.3616 -11.3615 -8.5089 -8.5082 -8.4834 -8.4828 -6.5134 -6.5128 -6.3761 -6.3754 -6.0445 -6.0442 -5.9876 -5.9872 -5.7841 -5.7836 -5.7306 -5.7299 -5.5910 -5.5903 -5.5542 -5.5534 -5.4443 -5.4436 -5.4081 -5.4078 -4.2551 -4.2550 -4.0767 -4.0764 -2.3960 -2.3953 -2.2942 -2.2931 -1.9048 -1.9033 -1.6058 -1.6042 -1.4543 -1.4535 -1.4246 -1.4231 -0.9676 -0.9670 -0.8066 -0.8060 3.4691 3.4693 3.5866 3.5868 5.8068 5.8072 5.9552 5.9558 6.5656 6.5658 6.9915 6.9918 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 0.6053-0.1132 ( 7918 PWs) bands (ev): -23.1112 -23.1112 -23.0422 -23.0422 -20.4286 -20.4286 -20.3136 -20.3136 -14.5100 -14.5100 -14.4748 -14.4748 -13.1199 -13.1198 -13.1038 -13.1037 -11.4695 -11.4695 -11.3577 -11.3577 -8.5235 -8.5230 -8.5008 -8.5004 -6.5330 -6.5323 -6.3981 -6.3971 -6.1317 -6.1308 -6.0643 -6.0629 -5.9948 -5.9938 -5.9366 -5.9355 -5.7239 -5.7226 -5.6660 -5.6656 -5.5444 -5.5436 -5.4969 -5.4965 -4.2700 -4.2692 -4.0900 -4.0895 -2.5230 -2.5225 -2.3774 -2.3767 -1.8146 -1.8129 -1.5691 -1.5674 -1.4875 -1.4867 -1.4099 -1.4090 -0.9645 -0.9638 -0.8167 -0.8162 3.6629 3.6631 3.7736 3.7738 5.9235 5.9238 6.0065 6.0069 6.9985 6.9989 7.5662 7.5665 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 0.6053 0.1932 ( 7909 PWs) bands (ev): -23.1112 -23.1112 -23.0422 -23.0422 -20.4286 -20.4286 -20.3136 -20.3136 -14.5131 -14.5131 -14.4709 -14.4709 -13.1385 -13.1385 -13.0855 -13.0854 -11.4659 -11.4659 -11.3614 -11.3614 -8.5275 -8.5269 -8.4993 -8.4989 -6.5385 -6.5378 -6.3615 -6.3603 -6.2074 -6.2066 -6.0650 -6.0642 -6.0332 -6.0331 -5.9382 -5.9376 -5.7173 -5.7160 -5.7088 -5.7083 -5.4456 -5.4452 -5.4340 -5.4337 -4.2625 -4.2622 -4.0991 -4.0990 -2.5266 -2.5261 -2.3969 -2.3961 -1.8174 -1.8163 -1.6027 -1.6014 -1.5075 -1.5056 -1.3754 -1.3745 -0.9697 -0.9685 -0.8174 -0.8170 3.6276 3.6277 3.8134 3.8137 5.9195 5.9200 6.0262 6.0264 6.9896 6.9902 7.4628 7.4633 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 0.6053-0.4195 ( 7925 PWs) bands (ev): -23.1112 -23.1112 -23.0422 -23.0422 -20.4286 -20.4286 -20.3136 -20.3136 -14.5154 -14.5154 -14.4695 -14.4695 -13.1331 -13.1331 -13.0900 -13.0900 -11.4575 -11.4575 -11.3698 -11.3697 -8.5262 -8.5257 -8.4964 -8.4960 -6.5345 -6.5338 -6.4055 -6.4041 -6.1290 -6.1273 -6.0908 -6.0904 -5.9995 -5.9986 -5.9123 -5.9118 -5.7108 -5.7103 -5.6750 -5.6737 -5.5412 -5.5407 -5.4896 -5.4886 -4.2656 -4.2653 -4.0920 -4.0917 -2.5208 -2.5203 -2.3799 -2.3791 -1.8524 -1.8513 -1.5610 -1.5589 -1.4877 -1.4858 -1.3907 -1.3896 -0.9506 -0.9501 -0.8275 -0.8269 3.6447 3.6449 3.7964 3.7967 5.9139 5.9144 6.0243 6.0247 7.3022 7.3027 7.4933 7.4940 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 = 0.3333-0.9079 0.1697 ( 7934 PWs) bands (ev): -23.1047 -23.1046 -23.0378 -23.0378 -20.4249 -20.4249 -20.3126 -20.3126 -14.4616 -14.4616 -14.4414 -14.4414 -13.1155 -13.1155 -13.0982 -13.0982 -11.4726 -11.4726 -11.3585 -11.3585 -8.5325 -8.5324 -8.5095 -8.5094 -6.5486 -6.5481 -6.4458 -6.4457 -6.2448 -6.2446 -6.1532 -6.1530 -6.0106 -6.0105 -5.9755 -5.9751 -5.7850 -5.7849 -5.7187 -5.7181 -5.5564 -5.5561 -5.5376 -5.5376 -4.2804 -4.2795 -4.1046 -4.1041 -2.5777 -2.5777 -2.4166 -2.4161 -1.7529 -1.7514 -1.5748 -1.5728 -1.4909 -1.4909 -1.4248 -1.4241 -0.9651 -0.9649 -0.8239 -0.8238 3.7280 3.7283 3.8597 3.8601 5.9650 5.9654 6.0106 6.0109 7.7198 7.7202 7.7447 7.7461 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 = 0.3333-0.9079 0.4761 ( 7928 PWs) bands (ev): -23.1046 -23.1046 -23.0378 -23.0378 -20.4249 -20.4249 -20.3126 -20.3126 -14.4655 -14.4655 -14.4366 -14.4366 -13.1301 -13.1301 -13.0847 -13.0847 -11.4614 -11.4614 -11.3699 -11.3699 -8.5353 -8.5352 -8.5049 -8.5048 -6.5503 -6.5496 -6.4061 -6.4046 -6.2933 -6.2913 -6.1770 -6.1765 -6.0689 -6.0688 -5.9800 -5.9791 -5.7882 -5.7876 -5.7572 -5.7567 -5.4795 -5.4793 -5.4543 -5.4540 -4.2656 -4.2653 -4.1005 -4.1004 -2.5823 -2.5821 -2.4364 -2.4359 -1.8141 -1.8134 -1.5738 -1.5717 -1.5143 -1.5114 -1.3758 -1.3749 -0.9532 -0.9527 -0.8382 -0.8379 3.7000 3.7001 3.8918 3.8921 5.9667 5.9669 6.0521 6.0523 7.6607 7.6611 7.8409 7.8419 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 0.1035 ev ! total energy = -237.86435340 Ry Harris-Foulkes estimate = -237.86435340 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.61859490 Ry hartree contribution = 115.32655450 Ry xc contribution = -73.37591452 Ry ewald contribution = -93.19639848 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H2C2O.save init_run : 6.33s CPU 3.41s WALL ( 1 calls) electrons : 153.21s CPU 88.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.42s CPU 2.84s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 134.72s CPU 78.21s WALL ( 11 calls) sum_band : 17.58s CPU 9.55s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.09s WALL ( 12 calls) newd : 0.39s CPU 0.20s WALL ( 12 calls) mix_rho : 0.15s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.09s WALL ( 460 calls) cegterg : 133.54s CPU 77.58s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.42s WALL ( 220 calls) addusdens : 0.25s CPU 0.13s WALL ( 11 calls) Called by *egterg: h_psi : 84.16s CPU 47.37s WALL ( 988 calls) s_psi : 2.86s CPU 1.54s WALL ( 988 calls) g_psi : 0.06s CPU 0.04s WALL ( 748 calls) cdiaghg : 39.14s CPU 24.38s WALL ( 968 calls) cegterg:over : 5.08s CPU 2.82s WALL ( 748 calls) cegterg:upda : 3.24s CPU 1.73s WALL ( 748 calls) cegterg:last : 0.70s CPU 0.55s WALL ( 220 calls) cdiaghg:chol : 1.48s CPU 0.96s WALL ( 968 calls) cdiaghg:inve : 1.01s CPU 0.65s WALL ( 968 calls) cdiaghg:para : 2.31s CPU 1.46s WALL ( 1936 calls) Called by h_psi: h_psi:vloc : 76.21s CPU 43.12s WALL ( 988 calls) h_psi:vnl : 7.85s CPU 4.18s WALL ( 988 calls) add_vuspsi : 3.80s CPU 1.95s WALL ( 988 calls) General routines calbec : 5.43s CPU 2.96s WALL ( 1208 calls) fft : 0.62s CPU 0.33s WALL ( 356 calls) ffts : 0.10s CPU 0.06s WALL ( 92 calls) fftw : 87.44s CPU 49.25s WALL ( 226540 calls) interpolate : 0.25s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 65.79s CPU 36.43s WALL ( 226988 calls) PWSCF : 2m45.22s CPU 1m40.09s WALL This run was terminated on: 21:36:45 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=