Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 5:15 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 39 39 10 2807 2807 396 Max 40 40 11 2818 2818 409 Sum 2839 2839 775 202369 202369 28989 bravais-lattice index = 14 lattice parameter (alat) = 7.0487 a.u. unit-cell volume = 1432.7393 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.048678 celldm(2)= 1.747989 celldm(3)= 2.340483 celldm(4)= 0.000000 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 1.747989 0.000000 ) a(3) = ( 0.000000 0.000000 2.340483 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.572086 -0.000000 ) b(3) = ( 0.000000 0.000000 0.427262 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 Li 3.00 6.94100 Li( 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) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8739946 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1702413 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8739946 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1702413 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1424208), wk = 0.0238095 k( 3) = ( 0.0000000 0.1430215 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1430215 0.1424208), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2860429 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2860429 0.1424208), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1424208), wk = 0.0238095 k( 9) = ( 0.1428571 0.1430215 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1430215 0.1424208), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2860429 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2860429 0.1424208), wk = 0.0238095 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1424208), wk = 0.0238095 k( 15) = ( 0.2857143 0.1430215 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1430215 0.1424208), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2860429 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2860429 0.1424208), wk = 0.0238095 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1424208), wk = 0.0238095 k( 21) = ( 0.4285714 0.1430215 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1430215 0.1424208), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2860429 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2860429 0.1424208), wk = 0.0238095 k( 25) = ( -0.1428571 0.0000000 0.1424208), wk = 0.0238095 k( 26) = ( -0.1428571 -0.1430215 0.1424208), wk = 0.0476190 k( 27) = ( -0.1428571 0.2860429 0.1424208), wk = 0.0238095 k( 28) = ( -0.2857143 0.0000000 0.1424208), wk = 0.0238095 k( 29) = ( -0.2857143 -0.1430215 0.1424208), wk = 0.0476190 k( 30) = ( -0.2857143 0.2860429 0.1424208), wk = 0.0238095 k( 31) = ( -0.4285714 0.0000000 0.1424208), wk = 0.0238095 k( 32) = ( -0.4285714 -0.1430215 0.1424208), wk = 0.0476190 k( 33) = ( -0.4285714 0.2860429 0.1424208), wk = 0.0238095 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0238095 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0238095 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0238095 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0238095 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0238095 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0238095 k( 25) = ( -0.1428571 0.0000000 0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 -0.2500000 0.3333333), wk = 0.0476190 k( 27) = ( -0.1428571 0.5000000 0.3333333), wk = 0.0238095 k( 28) = ( -0.2857143 0.0000000 0.3333333), wk = 0.0238095 k( 29) = ( -0.2857143 -0.2500000 0.3333333), wk = 0.0476190 k( 30) = ( -0.2857143 0.5000000 0.3333333), wk = 0.0238095 k( 31) = ( -0.4285714 0.0000000 0.3333333), wk = 0.0238095 k( 32) = ( -0.4285714 -0.2500000 0.3333333), wk = 0.0476190 k( 33) = ( -0.4285714 0.5000000 0.3333333), wk = 0.0238095 Dense grid: 202369 G-vectors FFT dimensions: ( 45, 80, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 762, 58) NL pseudopotentials 0.98 Mb ( 381, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2816) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 762, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.98137, renormalised to 48.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 20.4 secs total energy = -190.43376782 Ry Harris-Foulkes estimate = -191.91464627 Ry estimated scf accuracy < 2.12815632 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -190.59139342 Ry Harris-Foulkes estimate = -191.75131529 Ry estimated scf accuracy < 2.40168505 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.2 secs total energy = -191.15085925 Ry Harris-Foulkes estimate = -191.27546132 Ry estimated scf accuracy < 0.31221338 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.6 secs total energy = -191.20349563 Ry Harris-Foulkes estimate = -191.20395529 Ry estimated scf accuracy < 0.00299353 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 4.1 total cpu time spent up to now is 73.7 secs total energy = -191.20450641 Ry Harris-Foulkes estimate = -191.20452631 Ry estimated scf accuracy < 0.00013237 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 2.2 total cpu time spent up to now is 85.1 secs total energy = -191.20452577 Ry Harris-Foulkes estimate = -191.20452470 Ry estimated scf accuracy < 0.00000472 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 98.8 secs total energy = -191.20452748 Ry Harris-Foulkes estimate = -191.20452758 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 110.4 secs total energy = -191.20452762 Ry Harris-Foulkes estimate = -191.20452761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 3.2 total cpu time spent up to now is 124.9 secs total energy = -191.20452763 Ry Harris-Foulkes estimate = -191.20452763 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 136.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25273 PWs) bands (ev): -44.7367 -44.7367 -44.7365 -44.7365 -44.7241 -44.7241 -44.7240 -44.7240 -18.1375 -18.1375 -18.1024 -18.1024 -18.0679 -18.0679 -18.0519 -18.0519 -6.8932 -6.8932 -6.7125 -6.7125 -5.7757 -5.7757 -5.6833 -5.6833 -4.3399 -4.3399 -4.2284 -4.2284 -4.2071 -4.2071 -4.1628 -4.1628 -4.0415 -4.0415 -3.9959 -3.9959 -3.8805 -3.8805 -3.7636 -3.7636 -3.5897 -3.5897 -2.9719 -2.9719 -2.9398 -2.9398 -2.7075 -2.7075 3.0499 3.0499 4.1022 4.1022 4.2646 4.2646 4.7105 4.7105 5.0152 5.0152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1424 ( 25315 PWs) bands (ev): -44.7367 -44.7367 -44.7366 -44.7366 -44.7241 -44.7241 -44.7240 -44.7240 -18.1304 -18.1304 -18.1137 -18.1137 -18.0614 -18.0614 -18.0542 -18.0542 -6.8533 -6.8533 -6.7638 -6.7638 -5.7326 -5.7326 -5.6826 -5.6826 -4.3695 -4.3695 -4.3241 -4.3241 -4.1935 -4.1935 -4.1480 -4.1480 -4.1063 -4.1063 -4.0130 -4.0130 -3.8330 -3.8330 -3.7813 -3.7813 -3.3946 -3.3946 -3.1058 -3.1058 -2.8482 -2.8482 -2.7413 -2.7413 3.2447 3.2447 3.7403 3.7403 4.3936 4.3936 4.7279 4.7279 4.8528 4.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.0000 ( 25296 PWs) bands (ev): -44.7367 -44.7367 -44.7366 -44.7366 -44.7241 -44.7241 -44.7240 -44.7240 -18.1317 -18.1317 -18.1068 -18.1068 -18.0661 -18.0661 -18.0550 -18.0550 -6.8797 -6.8797 -6.7568 -6.7568 -5.7316 -5.7316 -5.6806 -5.6806 -4.3645 -4.3645 -4.3567 -4.3567 -4.2008 -4.2008 -4.1429 -4.1429 -4.0680 -4.0680 -3.9486 -3.9486 -3.8647 -3.8647 -3.7825 -3.7825 -3.4067 -3.4067 -2.9810 -2.9810 -2.9378 -2.9378 -2.7774 -2.7774 3.2429 3.2429 4.2220 4.2220 4.3456 4.3456 4.3910 4.3910 4.8512 4.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.1424 ( 25300 PWs) bands (ev): -44.7366 -44.7366 -44.7366 -44.7366 -44.7241 -44.7241 -44.7240 -44.7240 -18.1263 -18.1263 -18.1140 -18.1140 -18.0623 -18.0623 -18.0570 -18.0570 -6.8477 -6.8477 -6.7856 -6.7856 -5.7279 -5.7279 -5.6881 -5.6881 -4.3828 -4.3828 -4.3418 -4.3418 -4.1735 -4.1735 -4.1101 -4.1101 -4.0956 -4.0956 -4.0181 -4.0181 -3.8362 -3.8362 -3.7973 -3.7973 -3.3436 -3.3436 -3.1430 -3.1430 -2.8300 -2.8300 -2.7550 -2.7550 3.4076 3.4076 3.8321 3.8321 4.4544 4.4544 4.6605 4.6606 4.7038 4.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2860 0.0000 ( 25320 PWs) bands (ev): -44.7366 -44.7366 -44.7366 -44.7366 -44.7240 -44.7240 -44.7240 -44.7240 -18.1185 -18.1185 -18.1185 -18.1185 -18.0613 -18.0613 -18.0613 -18.0613 -6.8326 -6.8326 -6.8326 -6.8326 -5.6831 -5.6831 -5.6831 -5.6831 -4.4315 -4.4315 -4.4315 -4.4315 -4.1340 -4.1340 -4.1340 -4.1340 -4.0207 -4.0207 -4.0207 -4.0207 -3.8251 -3.8251 -3.8251 -3.8251 -3.1083 -3.1083 -3.1083 -3.1083 -2.8981 -2.8981 -2.8981 -2.8981 3.7657 3.7657 3.7657 3.7657 4.5393 4.5393 4.5653 4.5654 4.5660 4.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2860 0.1424 ( 25322 PWs) bands (ev): -44.7366 -44.7366 -44.7366 -44.7366 -44.7240 -44.7240 -44.7240 -44.7240 -18.1182 -18.1182 -18.1182 -18.1182 -18.0616 -18.0616 -18.0616 -18.0616 -6.8245 -6.8245 -6.8245 -6.8245 -5.7095 -5.7095 -5.7095 -5.7095 -4.3598 -4.3598 -4.3598 -4.3598 -4.1330 -4.1330 -4.1330 -4.1330 -4.0574 -4.0574 -4.0574 -4.0574 -3.8265 -3.8265 -3.8265 -3.8265 -3.2237 -3.2237 -3.2237 -3.2237 -2.7965 -2.7965 -2.7965 -2.7965 3.7823 3.7823 3.7823 3.7823 4.5414 4.5414 4.5414 4.5414 4.5956 4.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 25267 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7246 -44.7246 -44.7244 -44.7244 -18.1246 -18.1246 -18.0922 -18.0922 -18.0609 -18.0609 -18.0472 -18.0472 -6.8298 -6.8298 -6.6569 -6.6569 -5.8064 -5.8064 -5.7321 -5.7321 -4.3444 -4.3444 -4.3118 -4.3118 -4.2273 -4.2273 -4.1516 -4.1516 -4.1398 -4.1398 -4.1201 -4.1201 -4.0317 -4.0317 -3.8551 -3.8551 -3.3979 -3.3979 -2.9172 -2.9172 -2.9147 -2.9147 -2.7125 -2.7125 3.1677 3.1677 3.9720 3.9720 4.0862 4.0862 4.5889 4.5889 4.7804 4.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1424 ( 25282 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1180 -18.1180 -18.1026 -18.1026 -18.0552 -18.0552 -18.0491 -18.0491 -6.7915 -6.7915 -6.7059 -6.7059 -5.7707 -5.7707 -5.7308 -5.7308 -4.3689 -4.3689 -4.3618 -4.3618 -4.2568 -4.2568 -4.2031 -4.2031 -4.1450 -4.1450 -4.0528 -4.0528 -3.9820 -3.9820 -3.9115 -3.9115 -3.2608 -3.2608 -3.0370 -3.0370 -2.8285 -2.8285 -2.7398 -2.7398 3.3461 3.3461 3.7844 3.7844 4.0936 4.0936 4.3842 4.3842 4.8721 4.8721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1430-0.0000 ( 25298 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7246 -44.7246 -44.7245 -44.7245 -18.1193 -18.1193 -18.0962 -18.0962 -18.0594 -18.0594 -18.0499 -18.0499 -6.8168 -6.8168 -6.6991 -6.6991 -5.7705 -5.7705 -5.7304 -5.7304 -4.4029 -4.4029 -4.3874 -4.3874 -4.2446 -4.2446 -4.1697 -4.1697 -4.1518 -4.1518 -3.9933 -3.9933 -3.9786 -3.9786 -3.8899 -3.8899 -3.2874 -3.2874 -2.9271 -2.9271 -2.9104 -2.9104 -2.7790 -2.7790 3.3536 3.3536 4.0206 4.0206 4.2377 4.2377 4.4392 4.4392 4.6014 4.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1430 0.1424 ( 25317 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1142 -18.1142 -18.1029 -18.1029 -18.0561 -18.0561 -18.0516 -18.0516 -6.7861 -6.7861 -6.7266 -6.7266 -5.7679 -5.7679 -5.7359 -5.7359 -4.4056 -4.4056 -4.3649 -4.3649 -4.2263 -4.2263 -4.1957 -4.1957 -4.1150 -4.1150 -4.0702 -4.0702 -3.9568 -3.9568 -3.9215 -3.9215 -3.2258 -3.2258 -3.0652 -3.0652 -2.8164 -2.8164 -2.7551 -2.7551 3.5081 3.5081 3.8920 3.8920 4.1654 4.1654 4.4053 4.4053 4.7047 4.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2860 0.0000 ( 25338 PWs) bands (ev): -44.7358 -44.7358 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1072 -18.1072 -18.1072 -18.1072 -18.0552 -18.0552 -18.0552 -18.0552 -6.7715 -6.7715 -6.7715 -6.7715 -5.7327 -5.7327 -5.7324 -5.7324 -4.4545 -4.4545 -4.4525 -4.4525 -4.2207 -4.2207 -4.2197 -4.2197 -4.0159 -4.0159 -4.0135 -4.0135 -3.9443 -3.9443 -3.9402 -3.9402 -3.0497 -3.0497 -3.0492 -3.0492 -2.8802 -2.8802 -2.8799 -2.8799 3.8369 3.8369 3.8371 3.8371 4.2862 4.2862 4.2881 4.2881 4.6343 4.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2860 0.1424 ( 25306 PWs) bands (ev): -44.7358 -44.7358 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1068 -18.1068 -18.1068 -18.1068 -18.0556 -18.0556 -18.0556 -18.0556 -6.7639 -6.7639 -6.7639 -6.7639 -5.7539 -5.7539 -5.7538 -5.7538 -4.3884 -4.3884 -4.3872 -4.3872 -4.2026 -4.2026 -4.2024 -4.2024 -4.0979 -4.0979 -4.0975 -4.0975 -3.9302 -3.9302 -3.9292 -3.9292 -3.1343 -3.1343 -3.1340 -3.1340 -2.7921 -2.7921 -2.7920 -2.7920 3.8702 3.8702 3.8703 3.8703 4.3472 4.3473 4.3486 4.3487 4.5828 4.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 25301 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7260 -44.7260 -44.7259 -44.7259 -18.0930 -18.0930 -18.0681 -18.0681 -18.0462 -18.0462 -18.0389 -18.0389 -6.6538 -6.6538 -6.5057 -6.5057 -5.9251 -5.9251 -5.8731 -5.8731 -4.5564 -4.5564 -4.4679 -4.4679 -4.3883 -4.3883 -4.3546 -4.3546 -4.2132 -4.2132 -4.1998 -4.1998 -4.0435 -4.0435 -3.8704 -3.8704 -3.1659 -3.1659 -2.8692 -2.8692 -2.8393 -2.8393 -2.7408 -2.7408 3.4710 3.4710 3.5047 3.5047 3.8294 3.8294 4.1729 4.1729 4.3169 4.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1424 ( 25298 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7259 -44.7259 -44.7259 -44.7259 -18.0878 -18.0878 -18.0759 -18.0759 -18.0428 -18.0428 -18.0397 -18.0397 -6.6203 -6.6203 -6.5468 -6.5468 -5.9019 -5.9019 -5.8746 -5.8746 -4.5425 -4.5425 -4.4789 -4.4789 -4.4493 -4.4493 -4.3838 -4.3838 -4.1708 -4.1708 -4.0989 -4.0989 -4.0889 -4.0889 -3.9468 -3.9468 -3.0763 -3.0763 -2.9340 -2.9340 -2.7985 -2.7985 -2.7516 -2.7516 3.5871 3.5871 3.6140 3.6140 3.7830 3.7830 3.9058 3.9058 4.4741 4.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1430-0.0000 ( 25296 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7260 -44.7260 -44.7259 -44.7259 -18.0891 -18.0891 -18.0713 -18.0713 -18.0453 -18.0453 -18.0403 -18.0403 -6.6428 -6.6428 -6.5419 -6.5419 -5.9037 -5.9037 -5.8749 -5.8749 -4.5616 -4.5616 -4.5461 -4.5461 -4.4025 -4.4025 -4.3772 -4.3772 -4.1884 -4.1884 -4.1050 -4.1050 -4.0005 -4.0005 -3.8974 -3.8974 -3.1179 -3.1179 -2.8584 -2.8584 -2.8510 -2.8510 -2.7927 -2.7927 3.5533 3.5533 3.6233 3.6233 3.8959 3.8959 4.2723 4.2723 4.3378 4.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1430 0.1424 ( 25275 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7259 -44.7259 -44.7259 -44.7259 -18.0851 -18.0851 -18.0763 -18.0763 -18.0435 -18.0435 -18.0411 -18.0411 -6.6160 -6.6160 -6.5649 -6.5649 -5.9010 -5.9010 -5.8805 -5.8805 -4.5434 -4.5434 -4.5143 -4.5143 -4.4245 -4.4245 -4.3837 -4.3837 -4.1868 -4.1868 -4.0859 -4.0859 -4.0423 -4.0423 -3.9476 -3.9476 -3.0561 -3.0561 -2.9469 -2.9469 -2.7965 -2.7965 -2.7674 -2.7674 3.6547 3.6547 3.7434 3.7434 3.9107 3.9107 3.9940 3.9940 4.4439 4.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2860 0.0000 ( 25316 PWs) bands (ev): -44.7338 -44.7338 -44.7338 -44.7338 -44.7259 -44.7259 -44.7259 -44.7259 -18.0799 -18.0799 -18.0799 -18.0799 -18.0431 -18.0431 -18.0431 -18.0431 -6.6041 -6.6041 -6.6040 -6.6040 -5.8809 -5.8809 -5.8805 -5.8805 -4.5721 -4.5721 -4.5704 -4.5704 -4.4292 -4.4292 -4.4287 -4.4287 -4.0746 -4.0746 -4.0716 -4.0716 -3.9607 -3.9607 -3.9603 -3.9603 -2.9740 -2.9740 -2.9739 -2.9739 -2.8363 -2.8363 -2.8358 -2.8358 3.7113 3.7113 3.7113 3.7113 4.1007 4.1007 4.1017 4.1017 4.4403 4.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2860 0.1424 ( 25302 PWs) bands (ev): -44.7338 -44.7338 -44.7338 -44.7338 -44.7259 -44.7259 -44.7259 -44.7259 -18.0795 -18.0795 -18.0795 -18.0795 -18.0435 -18.0435 -18.0435 -18.0435 -6.5973 -6.5973 -6.5972 -6.5972 -5.8937 -5.8937 -5.8936 -5.8936 -4.5277 -4.5277 -4.5270 -4.5270 -4.4170 -4.4170 -4.4161 -4.4161 -4.1403 -4.1403 -4.1382 -4.1382 -3.9657 -3.9657 -3.9654 -3.9654 -2.9967 -2.9967 -2.9966 -2.9966 -2.7897 -2.7897 -2.7895 -2.7895 3.7930 3.7930 3.7931 3.7931 4.1979 4.1980 4.1990 4.1990 4.3142 4.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 25272 PWs) bands (ev): -44.7310 -44.7310 -44.7309 -44.7309 -44.7282 -44.7282 -44.7281 -44.7281 -18.0596 -18.0596 -18.0453 -18.0453 -18.0401 -18.0401 -18.0374 -18.0374 -6.4055 -6.4055 -6.2978 -6.2978 -6.1418 -6.1418 -6.0757 -6.0757 -4.7061 -4.7061 -4.6851 -4.6851 -4.5521 -4.5521 -4.5471 -4.5471 -4.1717 -4.1717 -4.1690 -4.1690 -3.9581 -3.9581 -3.8958 -3.8958 -2.9637 -2.9637 -2.8301 -2.8301 -2.8183 -2.8183 -2.8112 -2.8112 3.2550 3.2550 3.3852 3.3852 3.7578 3.7578 3.8441 3.8441 4.1081 4.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1424 ( 25278 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0564 -18.0564 -18.0495 -18.0495 -18.0391 -18.0391 -18.0375 -18.0375 -6.3793 -6.3793 -6.3257 -6.3257 -6.1216 -6.1216 -6.0881 -6.0881 -4.6829 -4.6829 -4.6545 -4.6545 -4.6128 -4.6128 -4.5837 -4.5837 -4.1218 -4.1218 -4.0935 -4.0935 -4.0169 -4.0169 -3.9627 -3.9627 -2.9186 -2.9186 -2.8537 -2.8537 -2.8061 -2.8061 -2.8032 -2.8032 3.3656 3.3656 3.4788 3.4788 3.6371 3.6371 3.6709 3.6709 4.3026 4.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1430-0.0000 ( 25281 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0578 -18.0578 -18.0481 -18.0481 -18.0389 -18.0389 -18.0375 -18.0375 -6.4013 -6.4013 -6.3319 -6.3319 -6.1197 -6.1197 -6.0807 -6.0807 -4.7093 -4.7093 -4.7023 -4.7023 -4.5785 -4.5785 -4.5723 -4.5723 -4.1248 -4.1248 -4.1072 -4.1072 -3.9455 -3.9455 -3.9069 -3.9069 -2.9680 -2.9680 -2.8627 -2.8627 -2.8165 -2.8165 -2.8011 -2.8011 3.2975 3.2975 3.4128 3.4128 3.8754 3.8754 3.9305 3.9305 4.1289 4.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1430 0.1424 ( 25268 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0551 -18.0551 -18.0501 -18.0501 -18.0392 -18.0392 -18.0379 -18.0379 -6.3783 -6.3783 -6.3416 -6.3416 -6.1182 -6.1182 -6.0957 -6.0957 -4.6799 -4.6799 -4.6637 -4.6637 -4.6101 -4.6101 -4.5922 -4.5922 -4.1105 -4.1105 -4.0626 -4.0626 -4.0150 -4.0150 -3.9647 -3.9647 -2.9169 -2.9169 -2.8620 -2.8620 -2.8121 -2.8121 -2.8005 -2.8005 3.4179 3.4179 3.5235 3.5235 3.7184 3.7184 3.7677 3.7677 4.3106 4.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2860-0.0000 ( 25226 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0532 -18.0532 -18.0532 -18.0532 -18.0378 -18.0378 -18.0378 -18.0378 -6.3791 -6.3791 -6.3788 -6.3788 -6.0945 -6.0945 -6.0941 -6.0941 -4.7015 -4.7015 -4.7009 -4.7009 -4.6147 -4.6147 -4.6146 -4.6146 -4.0535 -4.0535 -4.0523 -4.0523 -3.9349 -3.9349 -3.9345 -3.9345 -2.9374 -2.9374 -2.9374 -2.9374 -2.8001 -2.8001 -2.7998 -2.7998 3.3900 3.3900 3.3901 3.3901 4.0176 4.0176 4.0177 4.0177 4.2430 4.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2860 0.1424 ( 25262 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0523 -18.0523 -18.0523 -18.0523 -18.0388 -18.0388 -18.0388 -18.0388 -6.3671 -6.3671 -6.3670 -6.3670 -6.1095 -6.1095 -6.1093 -6.1093 -4.6646 -4.6646 -4.6644 -4.6644 -4.6154 -4.6154 -4.6152 -4.6152 -4.0707 -4.0707 -4.0697 -4.0697 -3.9845 -3.9845 -3.9840 -3.9840 -2.8963 -2.8963 -2.8962 -2.8962 -2.8046 -2.8046 -2.8044 -2.8044 3.5164 3.5164 3.5165 3.5165 3.8476 3.8476 3.8478 3.8478 4.3975 4.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0000 0.1424 ( 25282 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1180 -18.1180 -18.1026 -18.1026 -18.0552 -18.0552 -18.0491 -18.0491 -6.7915 -6.7915 -6.7059 -6.7059 -5.7707 -5.7707 -5.7308 -5.7308 -4.3689 -4.3689 -4.3618 -4.3618 -4.2568 -4.2568 -4.2031 -4.2031 -4.1450 -4.1450 -4.0528 -4.0528 -3.9820 -3.9820 -3.9115 -3.9115 -3.2608 -3.2608 -3.0370 -3.0370 -2.8285 -2.8285 -2.7398 -2.7398 3.3461 3.3461 3.7844 3.7844 4.0936 4.0936 4.3842 4.3842 4.8721 4.8721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1430 0.1424 ( 25317 PWs) bands (ev): -44.7359 -44.7359 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1142 -18.1142 -18.1029 -18.1029 -18.0561 -18.0561 -18.0516 -18.0516 -6.7861 -6.7861 -6.7266 -6.7266 -5.7679 -5.7679 -5.7359 -5.7359 -4.4056 -4.4056 -4.3649 -4.3649 -4.2262 -4.2262 -4.1957 -4.1957 -4.1150 -4.1150 -4.0702 -4.0702 -3.9568 -3.9568 -3.9215 -3.9215 -3.2258 -3.2258 -3.0652 -3.0652 -2.8164 -2.8164 -2.7551 -2.7551 3.5081 3.5081 3.8920 3.8920 4.1654 4.1654 4.4052 4.4052 4.7047 4.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2860 0.1424 ( 25306 PWs) bands (ev): -44.7358 -44.7358 -44.7358 -44.7358 -44.7245 -44.7245 -44.7245 -44.7245 -18.1068 -18.1068 -18.1068 -18.1068 -18.0556 -18.0556 -18.0556 -18.0556 -6.7639 -6.7639 -6.7639 -6.7639 -5.7539 -5.7539 -5.7538 -5.7538 -4.3884 -4.3884 -4.3872 -4.3872 -4.2026 -4.2026 -4.2024 -4.2024 -4.0979 -4.0979 -4.0975 -4.0975 -3.9302 -3.9302 -3.9292 -3.9292 -3.1343 -3.1343 -3.1340 -3.1340 -2.7921 -2.7921 -2.7920 -2.7920 3.8702 3.8702 3.8703 3.8703 4.3473 4.3473 4.3487 4.3487 4.5827 4.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000 0.1424 ( 25298 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7259 -44.7259 -44.7259 -44.7259 -18.0878 -18.0878 -18.0759 -18.0759 -18.0428 -18.0428 -18.0397 -18.0397 -6.6203 -6.6203 -6.5468 -6.5468 -5.9019 -5.9019 -5.8746 -5.8746 -4.5425 -4.5425 -4.4789 -4.4789 -4.4493 -4.4493 -4.3839 -4.3839 -4.1708 -4.1708 -4.0989 -4.0989 -4.0889 -4.0889 -3.9468 -3.9468 -3.0763 -3.0763 -2.9340 -2.9340 -2.7985 -2.7985 -2.7516 -2.7516 3.5871 3.5871 3.6140 3.6140 3.7830 3.7830 3.9058 3.9058 4.4741 4.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1430 0.1424 ( 25275 PWs) bands (ev): -44.7338 -44.7338 -44.7337 -44.7337 -44.7259 -44.7259 -44.7259 -44.7259 -18.0851 -18.0851 -18.0763 -18.0763 -18.0435 -18.0435 -18.0411 -18.0411 -6.6160 -6.6160 -6.5649 -6.5649 -5.9010 -5.9010 -5.8805 -5.8805 -4.5435 -4.5435 -4.5143 -4.5143 -4.4245 -4.4245 -4.3837 -4.3837 -4.1868 -4.1868 -4.0859 -4.0859 -4.0423 -4.0423 -3.9476 -3.9476 -3.0561 -3.0561 -2.9469 -2.9469 -2.7965 -2.7965 -2.7674 -2.7674 3.6547 3.6547 3.7434 3.7434 3.9107 3.9107 3.9940 3.9940 4.4439 4.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2860 0.1424 ( 25302 PWs) bands (ev): -44.7338 -44.7338 -44.7338 -44.7338 -44.7259 -44.7259 -44.7259 -44.7259 -18.0795 -18.0795 -18.0795 -18.0795 -18.0435 -18.0435 -18.0435 -18.0435 -6.5973 -6.5973 -6.5972 -6.5972 -5.8937 -5.8937 -5.8936 -5.8936 -4.5277 -4.5277 -4.5270 -4.5270 -4.4170 -4.4170 -4.4161 -4.4161 -4.1403 -4.1403 -4.1382 -4.1382 -3.9657 -3.9657 -3.9654 -3.9654 -2.9967 -2.9967 -2.9966 -2.9966 -2.7897 -2.7897 -2.7895 -2.7895 3.7930 3.7930 3.7931 3.7931 4.1979 4.1980 4.1990 4.1990 4.3142 4.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0000 0.1424 ( 25278 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0564 -18.0564 -18.0495 -18.0495 -18.0391 -18.0391 -18.0375 -18.0375 -6.3793 -6.3793 -6.3257 -6.3257 -6.1216 -6.1216 -6.0881 -6.0881 -4.6830 -4.6830 -4.6545 -4.6545 -4.6127 -4.6127 -4.5838 -4.5838 -4.1218 -4.1218 -4.0935 -4.0935 -4.0169 -4.0169 -3.9627 -3.9627 -2.9186 -2.9186 -2.8537 -2.8537 -2.8061 -2.8061 -2.8031 -2.8031 3.3657 3.3657 3.4788 3.4788 3.6371 3.6371 3.6710 3.6710 4.3027 4.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1430 0.1424 ( 25268 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0551 -18.0551 -18.0501 -18.0501 -18.0392 -18.0392 -18.0379 -18.0379 -6.3783 -6.3783 -6.3416 -6.3416 -6.1182 -6.1182 -6.0957 -6.0957 -4.6799 -4.6799 -4.6637 -4.6637 -4.6101 -4.6101 -4.5923 -4.5923 -4.1105 -4.1105 -4.0626 -4.0626 -4.0150 -4.0150 -3.9647 -3.9647 -2.9169 -2.9169 -2.8620 -2.8620 -2.8121 -2.8121 -2.8005 -2.8005 3.4179 3.4179 3.5235 3.5235 3.7183 3.7183 3.7677 3.7677 4.3106 4.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2860 0.1424 ( 25262 PWs) bands (ev): -44.7310 -44.7310 -44.7310 -44.7310 -44.7282 -44.7282 -44.7282 -44.7282 -18.0523 -18.0523 -18.0523 -18.0523 -18.0388 -18.0388 -18.0388 -18.0388 -6.3671 -6.3671 -6.3670 -6.3670 -6.1095 -6.1095 -6.1093 -6.1093 -4.6646 -4.6646 -4.6644 -4.6644 -4.6154 -4.6154 -4.6152 -4.6152 -4.0707 -4.0707 -4.0697 -4.0697 -3.9845 -3.9845 -3.9840 -3.9840 -2.8963 -2.8963 -2.8962 -2.8962 -2.8046 -2.8046 -2.8044 -2.8044 3.5164 3.5164 3.5165 3.5165 3.8476 3.8476 3.8478 3.8478 4.3975 4.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.1834 ev ! total energy = -191.20452763 Ry Harris-Foulkes estimate = -191.20452763 Ry estimated scf accuracy < 9.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -146.85196796 Ry hartree contribution = 81.54326947 Ry xc contribution = -55.59850724 Ry ewald contribution = -70.29732189 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiCN.save init_run : 6.52s CPU 6.65s WALL ( 1 calls) electrons : 126.96s CPU 128.30s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 6.33s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 111.42s CPU 112.54s WALL ( 10 calls) sum_band : 15.16s CPU 15.33s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.08s WALL ( 11 calls) newd : 0.22s CPU 0.22s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.39s WALL ( 693 calls) cegterg : 108.68s CPU 109.66s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.33s WALL ( 330 calls) addusdens : 0.20s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 82.80s CPU 83.84s WALL ( 1237 calls) s_psi : 2.25s CPU 2.30s WALL ( 1237 calls) g_psi : 0.14s CPU 0.15s WALL ( 874 calls) cdiaghg : 17.37s CPU 17.28s WALL ( 1204 calls) cegterg:over : 4.10s CPU 3.97s WALL ( 874 calls) cegterg:upda : 3.08s CPU 3.15s WALL ( 874 calls) cegterg:last : 1.07s CPU 1.14s WALL ( 330 calls) cdiaghg:chol : 0.60s CPU 0.66s WALL ( 1204 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 1204 calls) cdiaghg:para : 1.13s CPU 1.12s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 76.78s CPU 77.76s WALL ( 1237 calls) h_psi:vnl : 5.83s CPU 5.84s WALL ( 1237 calls) add_vuspsi : 2.47s CPU 2.54s WALL ( 1237 calls) General routines calbec : 4.43s CPU 4.39s WALL ( 1567 calls) fft : 0.17s CPU 0.16s WALL ( 205 calls) fftw : 87.00s CPU 88.10s WALL ( 258928 calls) Parallel routines fft_scatter : 55.36s CPU 55.83s WALL ( 259133 calls) PWSCF : 2m23.92s CPU 2m28.08s WALL This run was terminated on: 10: 7:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=