Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:33: 6 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 11 3 580 431 71 Max 15 12 5 587 450 80 Sum 1029 857 265 41973 31615 5355 bravais-lattice index = 14 lattice parameter (alat) = 8.3968 a.u. unit-cell volume = 751.7139 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 8.396778 celldm(2)= 1.000000 celldm(3)= 1.530815 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.558577 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.558577 0.829453 0.000000 ) a(3) = ( 0.000000 0.000000 1.530815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.673428 -0.000000 ) b(2) = ( 0.000000 1.205614 -0.000000 ) b(3) = ( 0.000000 0.000000 0.653247 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7654076 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7654076 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1633117), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3266234), wk = 0.0051020 k( 4) = ( 0.0000000 0.1722306 -0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1722306 0.1633117), wk = 0.0204082 k( 6) = ( 0.0000000 0.1722306 -0.3266234), wk = 0.0102041 k( 7) = ( 0.0000000 0.3444611 -0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.3444611 0.1633117), wk = 0.0204082 k( 9) = ( 0.0000000 0.3444611 -0.3266234), wk = 0.0102041 k( 10) = ( 0.0000000 0.5166917 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.5166917 0.1633117), wk = 0.0204082 k( 12) = ( 0.0000000 0.5166917 -0.3266234), wk = 0.0102041 k( 13) = ( 0.1428571 0.0962040 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.0962040 0.1633117), wk = 0.0204082 k( 15) = ( 0.1428571 0.0962040 -0.3266234), wk = 0.0102041 k( 16) = ( 0.1428571 0.2684346 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.2684346 0.1633117), wk = 0.0204082 k( 18) = ( 0.1428571 0.2684346 -0.3266234), wk = 0.0102041 k( 19) = ( 0.1428571 0.4406651 -0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.4406651 0.1633117), wk = 0.0204082 k( 21) = ( 0.1428571 0.4406651 -0.3266234), wk = 0.0102041 k( 22) = ( 0.1428571 0.6128957 -0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.6128957 0.1633117), wk = 0.0204082 k( 24) = ( 0.1428571 0.6128957 -0.3266234), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4204877 0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4204877 0.1633117), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4204877 -0.3266234), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2482572 0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2482572 0.1633117), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2482572 -0.3266234), wk = 0.0102041 k( 31) = ( 0.1428571 -0.0760266 0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.0760266 0.1633117), wk = 0.0204082 k( 33) = ( 0.1428571 -0.0760266 -0.3266234), wk = 0.0102041 k( 34) = ( 0.2857143 0.1924080 -0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 0.1924080 0.1633117), wk = 0.0204082 k( 36) = ( 0.2857143 0.1924080 -0.3266234), wk = 0.0102041 k( 37) = ( 0.2857143 0.3646385 -0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.3646385 0.1633117), wk = 0.0204082 k( 39) = ( 0.2857143 0.3646385 -0.3266234), wk = 0.0102041 k( 40) = ( 0.2857143 0.5368691 -0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.5368691 0.1633117), wk = 0.0204082 k( 42) = ( 0.2857143 0.5368691 -0.3266234), wk = 0.0102041 k( 43) = ( 0.2857143 0.7090997 -0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.7090997 0.1633117), wk = 0.0204082 k( 45) = ( 0.2857143 0.7090997 -0.3266234), wk = 0.0102041 k( 46) = ( 0.2857143 -0.3242837 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.3242837 0.1633117), wk = 0.0204082 k( 48) = ( 0.2857143 -0.3242837 -0.3266234), wk = 0.0102041 k( 49) = ( 0.2857143 -0.1520532 -0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.1520532 0.1633117), wk = 0.0204082 k( 51) = ( 0.2857143 -0.1520532 -0.3266234), wk = 0.0102041 k( 52) = ( 0.2857143 0.0201774 -0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 0.0201774 0.1633117), wk = 0.0204082 k( 54) = ( 0.2857143 0.0201774 -0.3266234), wk = 0.0102041 k( 55) = ( 0.4285714 0.2886120 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 0.2886120 0.1633117), wk = 0.0204082 k( 57) = ( 0.4285714 0.2886120 -0.3266234), wk = 0.0102041 k( 58) = ( 0.4285714 0.4608425 -0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.4608425 0.1633117), wk = 0.0204082 k( 60) = ( 0.4285714 0.4608425 -0.3266234), wk = 0.0102041 k( 61) = ( 0.4285714 0.6330731 -0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.6330731 0.1633117), wk = 0.0204082 k( 63) = ( 0.4285714 0.6330731 -0.3266234), wk = 0.0102041 k( 64) = ( 0.4285714 0.8053037 -0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.8053037 0.1633117), wk = 0.0204082 k( 66) = ( 0.4285714 0.8053037 -0.3266234), wk = 0.0102041 k( 67) = ( 0.4285714 -0.2280798 0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.2280798 0.1633117), wk = 0.0204082 k( 69) = ( 0.4285714 -0.2280798 -0.3266234), wk = 0.0102041 k( 70) = ( 0.4285714 -0.0558492 -0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.0558492 0.1633117), wk = 0.0204082 k( 72) = ( 0.4285714 -0.0558492 -0.3266234), wk = 0.0102041 k( 73) = ( 0.4285714 0.1163814 -0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 0.1163814 0.1633117), wk = 0.0204082 k( 75) = ( 0.4285714 0.1163814 -0.3266234), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 13) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0102041 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 24) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0102041 k( 31) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0204082 k( 33) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 34) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0204082 k( 36) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0102041 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 39) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0102041 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 43) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0102041 k( 46) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0204082 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 54) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0102041 k( 55) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0204082 k( 57) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0102041 k( 58) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 60) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0102041 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 63) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0102041 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 66) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 67) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0204082 k( 69) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 k( 70) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 72) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0102041 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 75) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0102041 Dense grid: 41973 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 31615 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 128, 32) NL pseudopotentials 0.08 Mb ( 64, 78) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 587) G-vector shells 0.00 Mb ( 272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 128, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.08 Mb ( 78, 2, 32) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 23.96588, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 28.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 12.7 secs total energy = -130.38361130 Ry Harris-Foulkes estimate = -130.55567377 Ry estimated scf accuracy < 0.33964678 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.9 total cpu time spent up to now is 18.4 secs total energy = -130.44545759 Ry Harris-Foulkes estimate = -130.45043232 Ry estimated scf accuracy < 0.01059841 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.42E-05, avg # of iterations = 6.9 total cpu time spent up to now is 28.3 secs total energy = -130.44881244 Ry Harris-Foulkes estimate = -130.44853358 Ry estimated scf accuracy < 0.00042017 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 4.4 total cpu time spent up to now is 37.2 secs total energy = -130.44891839 Ry Harris-Foulkes estimate = -130.44891256 Ry estimated scf accuracy < 0.00002769 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 44.5 secs total energy = -130.44892427 Ry Harris-Foulkes estimate = -130.44892469 Ry estimated scf accuracy < 0.00001135 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.1 secs total energy = -130.44892620 Ry Harris-Foulkes estimate = -130.44892656 Ry estimated scf accuracy < 0.00000489 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.5 total cpu time spent up to now is 56.6 secs total energy = -130.44892656 Ry Harris-Foulkes estimate = -130.44892655 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 3.7 total cpu time spent up to now is 64.1 secs total energy = -130.44892661 Ry Harris-Foulkes estimate = -130.44892663 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 70.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3939 PWs) bands (ev): -21.3375 -21.3375 -21.2504 -21.2504 -8.0222 -8.0222 -7.6937 -7.6937 -6.1856 -6.1856 -5.6492 -5.6492 -5.6255 -5.6255 -5.5434 -5.5434 1.5754 1.5754 2.9597 2.9597 4.6757 4.6757 5.5562 5.5562 8.4097 8.4097 8.8741 8.8741 9.3862 9.3863 9.4975 9.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1633 ( 3940 PWs) bands (ev): -21.3249 -21.3249 -21.2633 -21.2633 -7.9713 -7.9713 -7.7387 -7.7387 -6.1186 -6.1186 -5.7288 -5.7288 -5.6299 -5.6299 -5.5591 -5.5591 1.8173 1.8173 2.8286 2.8286 4.6968 4.6968 5.3793 5.3793 8.4514 8.4514 8.8224 8.8224 9.2164 9.2164 9.4124 9.4124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3266 ( 3920 PWs) bands (ev): -21.2943 -21.2943 -21.2943 -21.2943 -7.8520 -7.8520 -7.8520 -7.8520 -5.9390 -5.9390 -5.9390 -5.9390 -5.5954 -5.5954 -5.5954 -5.5954 2.3688 2.3688 2.3688 2.3688 4.9649 4.9649 4.9649 4.9649 8.6761 8.6761 8.6761 8.6761 9.1525 9.1525 9.1526 9.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.0000 ( 3965 PWs) bands (ev): -21.3248 -21.3248 -21.2439 -21.2439 -8.0261 -8.0261 -7.7406 -7.7406 -6.1902 -6.1902 -5.7399 -5.7399 -5.6889 -5.6889 -5.6179 -5.6179 1.9418 1.9418 3.1731 3.1731 4.4763 4.4763 5.0872 5.0872 8.6846 8.6846 9.0078 9.0078 9.0635 9.0635 9.2270 9.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.1633 ( 3956 PWs) bands (ev): -21.3131 -21.3131 -21.2559 -21.2559 -7.9828 -7.9828 -7.7807 -7.7807 -6.1296 -6.1296 -5.7920 -5.7920 -5.7087 -5.7087 -5.6285 -5.6285 2.1576 2.1576 3.0682 3.0682 4.4648 4.4648 4.9706 4.9706 8.6110 8.6110 8.8629 8.8629 9.0822 9.0822 9.3526 9.3526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.3266 ( 3942 PWs) bands (ev): -21.2846 -21.2846 -21.2846 -21.2846 -7.8807 -7.8807 -7.8796 -7.8796 -5.9815 -5.9815 -5.9600 -5.9600 -5.6801 -5.6801 -5.6591 -5.6591 2.6542 2.6542 2.6569 2.6569 4.6610 4.6610 4.6676 4.6676 8.7401 8.7401 8.7705 8.7705 9.0630 9.0630 9.0815 9.0815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.0000 ( 3958 PWs) bands (ev): -21.2950 -21.2950 -21.2302 -21.2302 -8.0408 -8.0408 -7.8550 -7.8550 -6.1983 -6.1983 -5.9395 -5.9395 -5.8828 -5.8828 -5.6743 -5.6743 2.7768 2.7768 3.5267 3.5267 4.0446 4.0446 4.4066 4.4066 8.6911 8.6911 8.9265 8.9265 9.2457 9.2457 9.3041 9.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445 0.1633 ( 3957 PWs) bands (ev): -21.2856 -21.2856 -21.2397 -21.2397 -8.0149 -8.0149 -7.8832 -7.8832 -6.1635 -6.1635 -5.9832 -5.9832 -5.8520 -5.8520 -5.6996 -5.6996 2.9188 2.9188 3.4973 3.4973 4.0343 4.0343 4.3546 4.3546 8.5188 8.5188 8.8411 8.8411 9.2523 9.2523 9.6253 9.6253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.3266 ( 3970 PWs) bands (ev): -21.2628 -21.2628 -21.2628 -21.2628 -7.9509 -7.9509 -7.9496 -7.9496 -6.0901 -6.0901 -6.0645 -6.0645 -5.7859 -5.7859 -5.7609 -5.7609 3.2411 3.2411 3.2499 3.2499 4.1758 4.1758 4.1904 4.1904 8.4900 8.4900 8.5033 8.5033 9.6277 9.6277 9.6399 9.6399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5167-0.0000 ( 3954 PWs) bands (ev): -21.2692 -21.2692 -21.2209 -21.2209 -8.0545 -8.0545 -7.9601 -7.9601 -6.2002 -6.2002 -6.1176 -6.1176 -5.9685 -5.9685 -5.7197 -5.7197 3.3426 3.3426 3.5981 3.5981 3.7147 3.7147 4.3007 4.3007 8.6671 8.6671 9.1470 9.1470 9.3545 9.3545 9.6408 9.6408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5167 0.1633 ( 3958 PWs) bands (ev): -21.2621 -21.2621 -21.2280 -21.2280 -8.0442 -8.0442 -7.9763 -7.9763 -6.2007 -6.2007 -6.1440 -6.1440 -5.9148 -5.9148 -5.7387 -5.7387 3.3644 3.3644 3.5004 3.5004 3.9470 3.9470 4.2705 4.2705 8.4935 8.4935 8.7690 8.7690 9.0235 9.0235 9.7332 9.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5167-0.3266 ( 3954 PWs) bands (ev): -21.2451 -21.2451 -21.2451 -21.2451 -8.0134 -8.0134 -8.0129 -8.0129 -6.1885 -6.1885 -6.1794 -6.1794 -5.8157 -5.8157 -5.8068 -5.8068 3.4305 3.4305 3.4361 3.4361 4.1705 4.1705 4.1793 4.1793 8.1919 8.1919 8.1966 8.1966 9.8710 9.8710 9.8727 9.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0962-0.0000 ( 3965 PWs) bands (ev): -21.3248 -21.3248 -21.2439 -21.2439 -8.0261 -8.0261 -7.7406 -7.7406 -6.1902 -6.1902 -5.7399 -5.7399 -5.6889 -5.6889 -5.6179 -5.6179 1.9418 1.9418 3.1731 3.1731 4.4763 4.4763 5.0872 5.0872 8.6846 8.6846 9.0078 9.0078 9.0635 9.0635 9.2270 9.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0962 0.1633 ( 3956 PWs) bands (ev): -21.3131 -21.3131 -21.2559 -21.2559 -7.9828 -7.9828 -7.7807 -7.7807 -6.1296 -6.1296 -5.7920 -5.7920 -5.7087 -5.7087 -5.6285 -5.6285 2.1576 2.1576 3.0682 3.0682 4.4648 4.4648 4.9706 4.9706 8.6110 8.6110 8.8629 8.8629 9.0822 9.0822 9.3526 9.3527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0962-0.3266 ( 3942 PWs) bands (ev): -21.2846 -21.2846 -21.2846 -21.2846 -7.8807 -7.8807 -7.8796 -7.8796 -5.9815 -5.9815 -5.9600 -5.9600 -5.6801 -5.6801 -5.6591 -5.6591 2.6542 2.6542 2.6569 2.6569 4.6610 4.6610 4.6676 4.6676 8.7401 8.7401 8.7705 8.7705 9.0630 9.0630 9.0815 9.0815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2684-0.0000 ( 3945 PWs) bands (ev): -21.3023 -21.3023 -21.2310 -21.2310 -8.0398 -8.0398 -7.8256 -7.8256 -6.1992 -6.1992 -5.8808 -5.8808 -5.8586 -5.8586 -5.6562 -5.6562 2.5958 2.5958 3.4532 3.4532 4.1148 4.1148 4.4750 4.4750 8.3717 8.3717 9.0811 9.0811 9.1702 9.1702 9.2600 9.2600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2684 0.1633 ( 3955 PWs) bands (ev): -21.2920 -21.2920 -21.2416 -21.2416 -8.0085 -8.0085 -7.8564 -7.8564 -6.1556 -6.1556 -5.9326 -5.9326 -5.8275 -5.8275 -5.6898 -5.6898 2.7578 2.7578 3.4113 3.4113 4.0886 4.0886 4.4135 4.4135 8.5678 8.5678 8.6128 8.6128 9.3223 9.3223 9.5482 9.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2684-0.3266 ( 3962 PWs) bands (ev): -21.2669 -21.2669 -21.2669 -21.2669 -7.9396 -7.9396 -7.9248 -7.9248 -6.0777 -6.0777 -6.0084 -6.0084 -5.7889 -5.7889 -5.7410 -5.7410 3.1175 3.1175 3.1353 3.1353 4.2261 4.2261 4.2267 4.2267 8.6684 8.6684 8.6824 8.6824 9.2017 9.2017 9.2389 9.2389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4407-0.0000 ( 3945 PWs) bands (ev): -21.2746 -21.2746 -21.2207 -21.2207 -8.0565 -8.0565 -7.9322 -7.9322 -6.2088 -6.2088 -6.0592 -6.0592 -5.9696 -5.9696 -5.7238 -5.7238 3.4145 3.4145 3.6773 3.6773 3.7647 3.7647 4.0712 4.0712 8.5245 8.5245 8.6239 8.6239 9.2358 9.2358 9.5641 9.5641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4407 0.1633 ( 3951 PWs) bands (ev): -21.2667 -21.2667 -21.2287 -21.2287 -8.0420 -8.0420 -7.9509 -7.9509 -6.2063 -6.2063 -6.0853 -6.0853 -5.9196 -5.9196 -5.7467 -5.7467 3.4711 3.4711 3.6741 3.6741 3.8372 3.8372 4.0594 4.0594 8.2073 8.2073 8.7307 8.7307 8.9536 8.9536 9.8667 9.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4407-0.3266 ( 3956 PWs) bands (ev): -21.2478 -21.2478 -21.2477 -21.2477 -8.0143 -8.0143 -7.9826 -7.9826 -6.2067 -6.2067 -6.0997 -6.0997 -5.8545 -5.8545 -5.7935 -5.7935 3.5843 3.5843 3.5941 3.5941 3.9770 3.9770 4.0085 4.0085 8.1765 8.1765 8.2041 8.2041 9.3873 9.3873 9.4519 9.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6129-0.0000 ( 3950 PWs) bands (ev): -21.2620 -21.2620 -21.2215 -21.2215 -8.0543 -8.0543 -7.9780 -7.9780 -6.1832 -6.1832 -6.1283 -6.1283 -6.0148 -6.0148 -5.7747 -5.7747 3.5228 3.5228 3.6686 3.6686 3.7545 3.7545 4.2990 4.2990 8.3989 8.3989 9.1046 9.1046 9.4381 9.4381 9.7360 9.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6129 0.1633 ( 3952 PWs) bands (ev): -21.2561 -21.2561 -21.2274 -21.2274 -8.0504 -8.0504 -7.9892 -7.9892 -6.2229 -6.2229 -6.1323 -6.1323 -5.9502 -5.9502 -5.7838 -5.7838 3.5392 3.5392 3.5962 3.5962 3.9867 3.9867 4.2804 4.2804 7.9855 7.9855 8.4131 8.4131 9.4071 9.4071 10.1369 10.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6129-0.3266 ( 3968 PWs) bands (ev): -21.2418 -21.2418 -21.2418 -21.2418 -8.0427 -8.0427 -8.0043 -8.0043 -6.2496 -6.2496 -6.1389 -6.1389 -5.8716 -5.8716 -5.8172 -5.8172 3.5753 3.5753 3.5823 3.5823 4.1759 4.1759 4.2397 4.2397 7.7617 7.7617 7.7880 7.7880 9.8412 9.8412 9.9323 9.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4205 0.0000 ( 3971 PWs) bands (ev): -21.2772 -21.2772 -21.2297 -21.2297 -8.0413 -8.0413 -7.9190 -7.9190 -6.1755 -6.1755 -6.0388 -6.0388 -5.9612 -5.9612 -5.7521 -5.7521 3.2575 3.2575 3.7486 3.7486 3.9042 3.9042 4.2726 4.2726 8.4552 8.4552 9.0929 9.0929 9.2706 9.2706 9.5883 9.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4205 0.1633 ( 3962 PWs) bands (ev): -21.2703 -21.2703 -21.2367 -21.2367 -8.0290 -8.0290 -7.9395 -7.9395 -6.1790 -6.1790 -6.0651 -6.0651 -5.9137 -5.9137 -5.7578 -5.7578 3.3560 3.3560 3.7422 3.7422 3.9408 3.9408 4.2475 4.2475 8.0581 8.0581 8.5696 8.5696 9.2764 9.2764 9.9084 9.9084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4205-0.3266 ( 3970 PWs) bands (ev): -21.2535 -21.2535 -21.2535 -21.2535 -8.0031 -8.0031 -7.9735 -7.9735 -6.1724 -6.1724 -6.1019 -6.1019 -5.8272 -5.8272 -5.8020 -5.8020 3.5716 3.5716 3.5822 3.5822 4.0885 4.0885 4.1520 4.1520 7.9112 7.9112 7.9424 7.9424 9.7115 9.7115 9.7745 9.7745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2483 0.0000 ( 3966 PWs) bands (ev): -21.3065 -21.3065 -21.2411 -21.2411 -8.0276 -8.0276 -7.8119 -7.8119 -6.2024 -6.2024 -5.8470 -5.8470 -5.8080 -5.8080 -5.6685 -5.6685 2.4731 2.4731 3.5299 3.5299 4.3006 4.3006 4.6235 4.6235 8.6348 8.6348 8.6843 8.6843 9.1411 9.1411 9.7158 9.7158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2483 0.1633 ( 3965 PWs) bands (ev): -21.2970 -21.2970 -21.2508 -21.2508 -7.9987 -7.9987 -7.8457 -7.8457 -6.1581 -6.1581 -5.9131 -5.9131 -5.7846 -5.7846 -5.6696 -5.6696 2.6501 2.6501 3.4562 3.4562 4.2513 4.2513 4.5792 4.5792 8.2508 8.2508 8.7932 8.7932 9.2481 9.2482 9.6080 9.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2483-0.3266 ( 3962 PWs) bands (ev): -21.2740 -21.2740 -21.2740 -21.2740 -7.9309 -7.9309 -7.9185 -7.9185 -6.0529 -6.0529 -6.0385 -6.0385 -5.7198 -5.7198 -5.7137 -5.7137 3.0771 3.0771 3.0843 3.0843 4.3825 4.3825 4.4034 4.4034 8.2993 8.2993 8.3281 8.3281 9.4566 9.4566 9.4908 9.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0760 0.0000 ( 3954 PWs) bands (ev): -21.3269 -21.3269 -21.2482 -21.2482 -8.0224 -8.0224 -7.7360 -7.7360 -6.2000 -6.2000 -5.7109 -5.7109 -5.6949 -5.6949 -5.5896 -5.5896 1.8901 1.8901 3.1991 3.1991 4.5651 4.5651 5.1317 5.1317 8.5789 8.5789 8.8751 8.8751 9.0923 9.0923 9.6858 9.6858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0760 0.1633 ( 3961 PWs) bands (ev): -21.3155 -21.3155 -21.2598 -21.2598 -7.9802 -7.9802 -7.7775 -7.7775 -6.1396 -6.1396 -5.8002 -5.8002 -5.6807 -5.6807 -5.5920 -5.5920 2.1101 2.1101 3.0782 3.0782 4.5438 4.5438 5.0303 5.0303 8.4382 8.4382 8.8857 8.8857 9.2207 9.2207 9.4222 9.4222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0760-0.3266 ( 3952 PWs) bands (ev): -21.2878 -21.2878 -21.2878 -21.2878 -7.8785 -7.8785 -7.8785 -7.8785 -5.9826 -5.9826 -5.9826 -5.9826 -5.6320 -5.6320 -5.6320 -5.6320 2.6292 2.6292 2.6292 2.6292 4.7371 4.7371 4.7371 4.7371 8.6073 8.6073 8.6073 8.6073 9.3782 9.3782 9.3782 9.3782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1924-0.0000 ( 3958 PWs) bands (ev): -21.2950 -21.2950 -21.2302 -21.2302 -8.0408 -8.0408 -7.8550 -7.8550 -6.1983 -6.1983 -5.9395 -5.9395 -5.8828 -5.8828 -5.6743 -5.6743 2.7768 2.7768 3.5267 3.5267 4.0446 4.0446 4.4066 4.4066 8.6911 8.6911 8.9265 8.9265 9.2457 9.2457 9.3041 9.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1924 0.1633 ( 3957 PWs) bands (ev): -21.2856 -21.2856 -21.2397 -21.2397 -8.0149 -8.0149 -7.8832 -7.8832 -6.1635 -6.1635 -5.9832 -5.9832 -5.8520 -5.8520 -5.6996 -5.6996 2.9188 2.9188 3.4973 3.4973 4.0343 4.0343 4.3546 4.3546 8.5188 8.5188 8.8411 8.8411 9.2523 9.2523 9.6253 9.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1924-0.3266 ( 3970 PWs) bands (ev): -21.2628 -21.2628 -21.2628 -21.2628 -7.9509 -7.9509 -7.9496 -7.9496 -6.0901 -6.0901 -6.0645 -6.0645 -5.7859 -5.7859 -5.7609 -5.7609 3.2411 3.2411 3.2499 3.2499 4.1758 4.1758 4.1904 4.1904 8.4900 8.4900 8.5033 8.5033 9.6277 9.6277 9.6399 9.6399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3646-0.0000 ( 3945 PWs) bands (ev): -21.2746 -21.2746 -21.2207 -21.2207 -8.0565 -8.0565 -7.9322 -7.9322 -6.2088 -6.2088 -6.0592 -6.0592 -5.9696 -5.9696 -5.7238 -5.7238 3.4145 3.4145 3.6773 3.6773 3.7647 3.7647 4.0712 4.0712 8.5245 8.5245 8.6239 8.6239 9.2358 9.2358 9.5641 9.5641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3646 0.1633 ( 3951 PWs) bands (ev): -21.2667 -21.2667 -21.2287 -21.2287 -8.0420 -8.0420 -7.9509 -7.9509 -6.2063 -6.2063 -6.0853 -6.0853 -5.9196 -5.9196 -5.7467 -5.7467 3.4711 3.4711 3.6741 3.6741 3.8372 3.8372 4.0594 4.0594 8.2073 8.2073 8.7307 8.7307 8.9536 8.9536 9.8667 9.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3646-0.3266 ( 3956 PWs) bands (ev): -21.2478 -21.2478 -21.2477 -21.2477 -8.0143 -8.0143 -7.9826 -7.9826 -6.2067 -6.2067 -6.0997 -6.0997 -5.8545 -5.8545 -5.7935 -5.7935 3.5843 3.5843 3.5941 3.5941 3.9770 3.9770 4.0085 4.0085 8.1765 8.1765 8.2041 8.2041 9.3873 9.3873 9.4519 9.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5369-0.0000 ( 3960 PWs) bands (ev): -21.2586 -21.2586 -21.2219 -21.2219 -8.0568 -8.0568 -7.9780 -7.9780 -6.1860 -6.1860 -6.0879 -6.0879 -6.0545 -6.0545 -5.8285 -5.8285 3.6534 3.6534 3.7516 3.7516 3.9292 3.9292 4.1391 4.1391 8.2215 8.2215 9.0329 9.0329 9.1374 9.1374 9.8235 9.8235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5369 0.1633 ( 3952 PWs) bands (ev): -21.2533 -21.2533 -21.2273 -21.2273 -8.0555 -8.0555 -7.9871 -7.9871 -6.2419 -6.2419 -6.0900 -6.0900 -5.9850 -5.9850 -5.8269 -5.8269 3.6961 3.6961 3.8086 3.8086 3.9933 3.9933 4.1556 4.1556 7.6882 7.6882 8.2245 8.2245 9.3232 9.3232 10.5821 10.5822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5369-0.3266 ( 3966 PWs) bands (ev): -21.2403 -21.2403 -21.2403 -21.2403 -8.0532 -8.0532 -7.9971 -7.9971 -6.2775 -6.2775 -6.0909 -6.0909 -5.9336 -5.9336 -5.8284 -5.8284 3.7631 3.7631 3.8197 3.8197 4.0661 4.0661 4.2044 4.2044 7.4912 7.4912 7.5103 7.5103 9.7450 9.7450 9.7959 9.7959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7091-0.0000 ( 3959 PWs) bands (ev): -21.2591 -21.2591 -21.2330 -21.2330 -8.0378 -8.0378 -7.9701 -7.9701 -6.1396 -6.1396 -6.1057 -6.1057 -6.0089 -6.0089 -5.8666 -5.8666 3.7381 3.7381 3.7967 3.7967 3.9654 3.9654 4.2133 4.2133 8.1972 8.1972 8.8974 8.8974 9.4631 9.4631 10.0498 10.0498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7091 0.1633 ( 3963 PWs) bands (ev): -21.2553 -21.2553 -21.2368 -21.2368 -8.0410 -8.0410 -7.9793 -7.9793 -6.2182 -6.2182 -6.0798 -6.0798 -5.9573 -5.9573 -5.8423 -5.8423 3.7763 3.7763 3.8460 3.8460 4.0240 4.0240 4.2375 4.2375 7.6237 7.6237 8.0676 8.0676 9.5306 9.5306 10.5187 10.5187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7091-0.3266 ( 3958 PWs) bands (ev): -21.2461 -21.2461 -21.2461 -21.2461 -8.0438 -8.0438 -7.9889 -7.9889 -6.2543 -6.2543 -6.0917 -6.0917 -5.9050 -5.9050 -5.8235 -5.8235 3.8179 3.8179 3.8946 3.8946 4.0945 4.0945 4.2609 4.2609 7.3710 7.3710 7.3931 7.3931 9.8411 9.8411 9.8866 9.8866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3243 0.0000 ( 3971 PWs) bands (ev): -21.2794 -21.2794 -21.2419 -21.2419 -8.0259 -8.0259 -7.9117 -7.9117 -6.2047 -6.2047 -6.0139 -6.0139 -5.8894 -5.8894 -5.7461 -5.7461 3.2273 3.2273 3.9061 3.9061 4.0879 4.0879 4.2143 4.2143 8.2761 8.2761 8.8023 8.8023 9.2031 9.2031 9.7693 9.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3243 0.1633 ( 3973 PWs) bands (ev): -21.2739 -21.2739 -21.2474 -21.2474 -8.0180 -8.0180 -7.9344 -7.9344 -6.1956 -6.1956 -6.0596 -6.0596 -5.8396 -5.8396 -5.7332 -5.7332 3.3152 3.3152 3.8262 3.8262 4.0871 4.0871 4.2767 4.2767 7.8497 7.8497 8.4638 8.4638 9.1281 9.1281 10.1536 10.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3243-0.3266 ( 3980 PWs) bands (ev): -21.2606 -21.2606 -21.2606 -21.2606 -7.9982 -7.9982 -7.9689 -7.9689 -6.1730 -6.1730 -6.1116 -6.1116 -5.7668 -5.7668 -5.7506 -5.7506 3.5523 3.5523 3.5552 3.5552 4.2099 4.2099 4.2615 4.2615 7.7636 7.7636 7.7928 7.7928 9.6390 9.6390 9.6842 9.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1521-0.0000 ( 3968 PWs) bands (ev): -21.3004 -21.3004 -21.2455 -21.2455 -8.0237 -8.0237 -7.8403 -7.8403 -6.2267 -6.2267 -5.9092 -5.9092 -5.7921 -5.7921 -5.6534 -5.6534 2.6368 2.6368 3.6724 3.6724 4.3128 4.3128 4.5029 4.5029 8.4942 8.4942 8.5493 8.5493 9.3701 9.3701 9.5232 9.5232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1521 0.1633 ( 3962 PWs) bands (ev): -21.2924 -21.2924 -21.2536 -21.2536 -8.0025 -8.0025 -7.8727 -7.8727 -6.1881 -6.1881 -5.9740 -5.9740 -5.7563 -5.7563 -5.6478 -5.6478 2.7848 2.7848 3.5751 3.5751 4.2532 4.2532 4.5166 4.5166 8.0636 8.0636 8.6327 8.6327 9.5906 9.5906 9.6781 9.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1521-0.3266 ( 3986 PWs) bands (ev): -21.2730 -21.2730 -21.2730 -21.2730 -7.9432 -7.9432 -7.9432 -7.9432 -6.0910 -6.0910 -6.0910 -6.0910 -5.6845 -5.6845 -5.6845 -5.6845 3.1752 3.1752 3.1752 3.1752 4.3938 4.3938 4.3938 4.3938 8.1196 8.1196 8.1196 8.1196 9.8869 9.8869 9.8869 9.8869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0202-0.0000 ( 3966 PWs) bands (ev): -21.3065 -21.3065 -21.2411 -21.2411 -8.0276 -8.0276 -7.8119 -7.8119 -6.2024 -6.2024 -5.8470 -5.8470 -5.8080 -5.8080 -5.6685 -5.6685 2.4731 2.4731 3.5299 3.5299 4.3006 4.3006 4.6235 4.6235 8.6348 8.6348 8.6843 8.6843 9.1411 9.1411 9.7158 9.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0202 0.1633 ( 3965 PWs) bands (ev): -21.2970 -21.2970 -21.2508 -21.2508 -7.9987 -7.9987 -7.8457 -7.8457 -6.1581 -6.1581 -5.9131 -5.9131 -5.7846 -5.7846 -5.6696 -5.6696 2.6501 2.6501 3.4562 3.4562 4.2513 4.2513 4.5792 4.5792 8.2508 8.2508 8.7932 8.7932 9.2482 9.2482 9.6080 9.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0202-0.3266 ( 3962 PWs) bands (ev): -21.2740 -21.2740 -21.2740 -21.2740 -7.9309 -7.9309 -7.9185 -7.9185 -6.0529 -6.0529 -6.0385 -6.0385 -5.7198 -5.7198 -5.7137 -5.7137 3.0771 3.0771 3.0843 3.0843 4.3825 4.3825 4.4034 4.4034 8.2993 8.2993 8.3281 8.3281 9.4566 9.4566 9.4908 9.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2886-0.0000 ( 3954 PWs) bands (ev): -21.2692 -21.2692 -21.2209 -21.2209 -8.0545 -8.0545 -7.9601 -7.9601 -6.2002 -6.2002 -6.1176 -6.1176 -5.9685 -5.9685 -5.7197 -5.7197 3.3426 3.3426 3.5981 3.5981 3.7147 3.7147 4.3007 4.3007 8.6671 8.6671 9.1470 9.1470 9.3545 9.3545 9.6408 9.6408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2886 0.1633 ( 3958 PWs) bands (ev): -21.2621 -21.2621 -21.2280 -21.2280 -8.0442 -8.0442 -7.9763 -7.9763 -6.2007 -6.2007 -6.1440 -6.1440 -5.9148 -5.9148 -5.7387 -5.7387 3.3644 3.3644 3.5004 3.5004 3.9470 3.9470 4.2705 4.2705 8.4935 8.4935 8.7690 8.7690 9.0235 9.0235 9.7332 9.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2886-0.3266 ( 3954 PWs) bands (ev): -21.2451 -21.2451 -21.2451 -21.2451 -8.0134 -8.0134 -8.0129 -8.0129 -6.1885 -6.1885 -6.1794 -6.1794 -5.8157 -5.8157 -5.8068 -5.8068 3.4305 3.4305 3.4361 3.4361 4.1705 4.1705 4.1793 4.1793 8.1919 8.1919 8.1966 8.1966 9.8710 9.8710 9.8727 9.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4608-0.0000 ( 3950 PWs) bands (ev): -21.2620 -21.2620 -21.2215 -21.2215 -8.0543 -8.0543 -7.9780 -7.9780 -6.1832 -6.1832 -6.1283 -6.1283 -6.0148 -6.0148 -5.7747 -5.7747 3.5228 3.5228 3.6686 3.6686 3.7545 3.7545 4.2990 4.2990 8.3989 8.3989 9.1046 9.1046 9.4381 9.4381 9.7360 9.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4608 0.1633 ( 3952 PWs) bands (ev): -21.2561 -21.2561 -21.2274 -21.2274 -8.0504 -8.0504 -7.9892 -7.9892 -6.2229 -6.2229 -6.1323 -6.1323 -5.9502 -5.9502 -5.7838 -5.7838 3.5392 3.5392 3.5962 3.5962 3.9867 3.9867 4.2804 4.2804 7.9855 7.9855 8.4131 8.4131 9.4071 9.4071 10.1369 10.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4608-0.3266 ( 3968 PWs) bands (ev): -21.2418 -21.2418 -21.2418 -21.2418 -8.0427 -8.0427 -8.0043 -8.0043 -6.2496 -6.2496 -6.1389 -6.1389 -5.8716 -5.8716 -5.8172 -5.8172 3.5753 3.5753 3.5823 3.5823 4.1759 4.1759 4.2397 4.2397 7.7617 7.7617 7.7880 7.7880 9.8412 9.8412 9.9323 9.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6331-0.0000 ( 3959 PWs) bands (ev): -21.2591 -21.2591 -21.2330 -21.2330 -8.0378 -8.0378 -7.9701 -7.9701 -6.1396 -6.1396 -6.1057 -6.1057 -6.0089 -6.0089 -5.8666 -5.8666 3.7381 3.7381 3.7967 3.7967 3.9654 3.9654 4.2133 4.2133 8.1972 8.1972 8.8974 8.8974 9.4631 9.4631 10.0498 10.0498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6331 0.1633 ( 3963 PWs) bands (ev): -21.2553 -21.2553 -21.2368 -21.2368 -8.0410 -8.0410 -7.9793 -7.9793 -6.2182 -6.2182 -6.0798 -6.0798 -5.9573 -5.9573 -5.8423 -5.8423 3.7763 3.7763 3.8460 3.8460 4.0240 4.0240 4.2375 4.2375 7.6237 7.6237 8.0676 8.0676 9.5306 9.5306 10.5187 10.5187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6331-0.3266 ( 3958 PWs) bands (ev): -21.2461 -21.2461 -21.2461 -21.2461 -8.0438 -8.0438 -7.9889 -7.9889 -6.2543 -6.2543 -6.0917 -6.0917 -5.9050 -5.9050 -5.8235 -5.8235 3.8179 3.8179 3.8946 3.8946 4.0945 4.0945 4.2609 4.2609 7.3710 7.3710 7.3931 7.3931 9.8411 9.8411 9.8866 9.8866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8053-0.0000 ( 3966 PWs) bands (ev): -21.2602 -21.2602 -21.2492 -21.2492 -8.0112 -8.0112 -7.9727 -7.9727 -6.1894 -6.1894 -6.1038 -6.1038 -5.9031 -5.9031 -5.7933 -5.7933 3.6472 3.6472 3.9110 3.9110 3.9926 3.9926 4.1659 4.1659 8.1688 8.1688 8.9343 8.9343 9.1288 9.1288 10.4360 10.4360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8053 0.1633 ( 3977 PWs) bands (ev): -21.2586 -21.2586 -21.2508 -21.2508 -8.0202 -8.0202 -7.9827 -7.9827 -6.2116 -6.2116 -6.1246 -6.1246 -5.8435 -5.8435 -5.7732 -5.7732 3.6441 3.6441 3.7320 3.7320 4.1853 4.1853 4.2675 4.2675 7.7118 7.7118 8.1936 8.1936 9.2829 9.2829 10.8131 10.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8053-0.3266 ( 3972 PWs) bands (ev): -21.2547 -21.2547 -21.2547 -21.2547 -8.0292 -8.0292 -7.9925 -7.9925 -6.2256 -6.2256 -6.1443 -6.1443 -5.7860 -5.7860 -5.7604 -5.7604 3.6460 3.6460 3.6490 3.6490 4.2930 4.2930 4.3618 4.3618 7.5217 7.5217 7.5504 7.5504 9.7954 9.7954 9.8495 9.8495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2281 0.0000 ( 3948 PWs) bands (ev): -21.2716 -21.2716 -21.2508 -21.2508 -8.0117 -8.0117 -7.9474 -7.9474 -6.2214 -6.2214 -6.0900 -6.0900 -5.8274 -5.8274 -5.7131 -5.7131 3.3171 3.3171 3.8607 3.8607 4.0926 4.0926 4.2533 4.2533 8.2026 8.2026 8.8579 8.8579 9.2285 9.2285 10.1736 10.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2281 0.1633 ( 3982 PWs) bands (ev): -21.2685 -21.2685 -21.2538 -21.2538 -8.0126 -8.0126 -7.9670 -7.9670 -6.2142 -6.2142 -6.1220 -6.1220 -5.7791 -5.7791 -5.6977 -5.6977 3.3394 3.3394 3.6712 3.6712 4.2197 4.2197 4.3528 4.3528 7.8267 7.8267 8.4324 8.4324 9.4753 9.4753 10.0162 10.0162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2281-0.3266 ( 4010 PWs) bands (ev): -21.2611 -21.2611 -21.2611 -21.2611 -7.9999 -7.9999 -7.9999 -7.9999 -6.1787 -6.1787 -6.1787 -6.1787 -5.7084 -5.7084 -5.7084 -5.7084 3.4498 3.4498 3.4498 3.4498 4.3742 4.3742 4.3742 4.3742 7.7543 7.7543 7.7543 7.7543 10.1906 10.1906 10.1906 10.1906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0558-0.0000 ( 3971 PWs) bands (ev): -21.2794 -21.2794 -21.2419 -21.2419 -8.0259 -8.0259 -7.9117 -7.9117 -6.2047 -6.2047 -6.0139 -6.0139 -5.8894 -5.8894 -5.7461 -5.7461 3.2273 3.2273 3.9061 3.9061 4.0879 4.0879 4.2143 4.2143 8.2761 8.2761 8.8023 8.8023 9.2031 9.2031 9.7693 9.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0558 0.1633 ( 3973 PWs) bands (ev): -21.2739 -21.2739 -21.2474 -21.2474 -8.0180 -8.0180 -7.9344 -7.9344 -6.1956 -6.1956 -6.0596 -6.0596 -5.8396 -5.8396 -5.7332 -5.7332 3.3152 3.3152 3.8262 3.8262 4.0871 4.0871 4.2767 4.2767 7.8497 7.8497 8.4638 8.4638 9.1281 9.1281 10.1536 10.1536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0558-0.3266 ( 3980 PWs) bands (ev): -21.2606 -21.2606 -21.2606 -21.2606 -7.9982 -7.9982 -7.9689 -7.9689 -6.1730 -6.1730 -6.1116 -6.1116 -5.7668 -5.7668 -5.7506 -5.7506 3.5523 3.5523 3.5552 3.5552 4.2099 4.2099 4.2615 4.2615 7.7636 7.7636 7.7928 7.7928 9.6390 9.6390 9.6842 9.6842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164-0.0000 ( 3971 PWs) bands (ev): -21.2772 -21.2772 -21.2297 -21.2297 -8.0413 -8.0413 -7.9190 -7.9190 -6.1755 -6.1755 -6.0388 -6.0388 -5.9612 -5.9612 -5.7521 -5.7521 3.2575 3.2575 3.7486 3.7486 3.9042 3.9042 4.2726 4.2726 8.4552 8.4552 9.0929 9.0929 9.2706 9.2706 9.5883 9.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164 0.1633 ( 3962 PWs) bands (ev): -21.2703 -21.2703 -21.2367 -21.2367 -8.0290 -8.0290 -7.9395 -7.9395 -6.1790 -6.1790 -6.0651 -6.0651 -5.9137 -5.9137 -5.7578 -5.7578 3.3560 3.3560 3.7422 3.7422 3.9408 3.9408 4.2475 4.2475 8.0581 8.0581 8.5696 8.5696 9.2764 9.2764 9.9084 9.9084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1164-0.3266 ( 3970 PWs) bands (ev): -21.2535 -21.2535 -21.2535 -21.2535 -8.0031 -8.0031 -7.9735 -7.9735 -6.1724 -6.1724 -6.1019 -6.1019 -5.8272 -5.8272 -5.8020 -5.8020 3.5716 3.5716 3.5822 3.5822 4.0885 4.0885 4.1520 4.1520 7.9112 7.9112 7.9424 7.9424 9.7115 9.7115 9.7745 9.7745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8439 ev ! total energy = -130.44892662 Ry Harris-Foulkes estimate = -130.44892662 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.72168029 Ry hartree contribution = 14.12372608 Ry xc contribution = -43.41963000 Ry ewald contribution = -88.43134242 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaH2.save init_run : 1.96s CPU 2.10s WALL ( 1 calls) electrons : 64.97s CPU 66.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.39s CPU 58.67s WALL ( 9 calls) sum_band : 7.24s CPU 7.40s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.28s CPU 0.29s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 1425 calls) cegterg : 56.35s CPU 57.33s WALL ( 675 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.43s WALL ( 675 calls) addusdens : 0.08s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 31.63s CPU 32.31s WALL ( 3408 calls) s_psi : 0.61s CPU 0.65s WALL ( 3408 calls) g_psi : 0.04s CPU 0.03s WALL ( 2658 calls) cdiaghg : 21.92s CPU 22.20s WALL ( 3333 calls) cegterg:over : 1.34s CPU 1.46s WALL ( 2658 calls) cegterg:upda : 0.96s CPU 0.90s WALL ( 2658 calls) cegterg:last : 0.30s CPU 0.32s WALL ( 677 calls) cdiaghg:chol : 0.77s CPU 0.83s WALL ( 3333 calls) cdiaghg:inve : 0.15s CPU 0.16s WALL ( 3333 calls) cdiaghg:para : 1.37s CPU 1.48s WALL ( 6666 calls) Called by h_psi: h_psi:vloc : 29.80s CPU 30.54s WALL ( 3408 calls) h_psi:vnl : 1.82s CPU 1.76s WALL ( 3408 calls) add_vuspsi : 0.84s CPU 0.85s WALL ( 3408 calls) General routines calbec : 1.17s CPU 1.17s WALL ( 4083 calls) fft : 0.08s CPU 0.07s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 34.45s CPU 35.24s WALL ( 288424 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 26.91s CPU 27.68s WALL ( 288794 calls) PWSCF : 1m12.26s CPU 1m16.58s WALL This run was terminated on: 23:34:22 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=