Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:47 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 28 9 1141 496 85 Max 51 29 10 1143 511 87 Sum 1781 1041 325 41095 18179 3091 bravais-lattice index = 14 lattice parameter (alat) = 8.3091 a.u. unit-cell volume = 416.9809 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.309125 celldm(2)= 1.000000 celldm(3)= 0.726859 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.726859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.375782 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1719728), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.3439456), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.5159183), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.6878911), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.1719728), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 0.3439456), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 0.5159183), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.6878911), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1719728), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3439456), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 0.5159183), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.6878911), wk = 0.0138889 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 17) = ( 0.0000000 -0.5000000 0.1719728), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.3439456), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.5159183), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.6878911), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 0.1719728), wk = 0.0277778 k( 23) = ( 0.1666667 0.1666667 0.3439456), wk = 0.0277778 k( 24) = ( 0.1666667 0.1666667 0.5159183), wk = 0.0277778 k( 25) = ( 0.1666667 0.1666667 -0.6878911), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 27) = ( 0.1666667 0.3333333 0.1719728), wk = 0.0555556 k( 28) = ( 0.1666667 0.3333333 0.3439456), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.5159183), wk = 0.0555556 k( 30) = ( 0.1666667 0.3333333 -0.6878911), wk = 0.0277778 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.5000000 0.1719728), wk = 0.0277778 k( 33) = ( 0.1666667 -0.5000000 0.3439456), wk = 0.0277778 k( 34) = ( 0.1666667 -0.5000000 0.5159183), wk = 0.0277778 k( 35) = ( 0.1666667 -0.5000000 -0.6878911), wk = 0.0138889 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.1719728), wk = 0.0277778 k( 38) = ( 0.3333333 0.3333333 0.3439456), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 0.5159183), wk = 0.0277778 k( 40) = ( 0.3333333 0.3333333 -0.6878911), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.5000000 0.1719728), wk = 0.0277778 k( 43) = ( 0.3333333 -0.5000000 0.3439456), wk = 0.0277778 k( 44) = ( 0.3333333 -0.5000000 0.5159183), wk = 0.0277778 k( 45) = ( 0.3333333 -0.5000000 -0.6878911), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 47) = ( -0.5000000 -0.5000000 0.1719728), wk = 0.0069444 k( 48) = ( -0.5000000 -0.5000000 0.3439456), wk = 0.0069444 k( 49) = ( -0.5000000 -0.5000000 0.5159183), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5000000 -0.6878911), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 17) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0277778 k( 23) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0277778 k( 25) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 27) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0555556 k( 28) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0555556 k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 31) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 34) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0277778 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0277778 k( 40) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 44) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 47) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 41095 G-vectors FFT dimensions: ( 48, 48, 36) Smooth grid: 18179 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.10 Mb ( 66, 98) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1143) G-vector shells 0.00 Mb ( 556) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.96592, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 5.8 secs total energy = -189.91522299 Ry Harris-Foulkes estimate = -190.96504210 Ry estimated scf accuracy < 1.30956685 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 4.3 total cpu time spent up to now is 9.5 secs total energy = -189.64758005 Ry Harris-Foulkes estimate = -191.62351085 Ry estimated scf accuracy < 5.45196475 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.9 total cpu time spent up to now is 12.7 secs total energy = -190.69860640 Ry Harris-Foulkes estimate = -190.70580697 Ry estimated scf accuracy < 0.04249517 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.9 total cpu time spent up to now is 15.2 secs total energy = -190.69386316 Ry Harris-Foulkes estimate = -190.70325218 Ry estimated scf accuracy < 0.02069284 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17.9 secs total energy = -190.69844726 Ry Harris-Foulkes estimate = -190.69904862 Ry estimated scf accuracy < 0.00146819 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 4.6 total cpu time spent up to now is 21.0 secs total energy = -190.69859971 Ry Harris-Foulkes estimate = -190.69867238 Ry estimated scf accuracy < 0.00014061 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 3.3 total cpu time spent up to now is 24.1 secs total energy = -190.69865852 Ry Harris-Foulkes estimate = -190.69866371 Ry estimated scf accuracy < 0.00004074 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.1 secs total energy = -190.69864899 Ry Harris-Foulkes estimate = -190.69865932 Ry estimated scf accuracy < 0.00002459 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.3 total cpu time spent up to now is 28.5 secs total energy = -190.69865393 Ry Harris-Foulkes estimate = -190.69865376 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 32.4 secs total energy = -190.69865418 Ry Harris-Foulkes estimate = -190.69865429 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.3 secs total energy = -190.69865417 Ry Harris-Foulkes estimate = -190.69865439 Ry estimated scf accuracy < 0.00000123 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 38.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -13.4535 -13.4535 -12.1246 -12.1246 -2.6072 -2.6072 -2.3870 -2.3870 -0.4625 -0.4625 0.7724 0.7724 1.8303 1.8303 3.9173 3.9173 4.0091 4.0091 4.1315 4.1315 12.4304 12.4304 12.4620 12.4620 12.4736 12.4736 12.6892 12.6892 13.1252 13.1252 13.2914 13.2914 15.2571 15.2571 15.8005 15.8005 17.2254 17.2254 17.7117 17.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1720 ( 2265 PWs) bands (ev): -13.3619 -13.3619 -12.0671 -12.0671 -2.5627 -2.5627 -2.5552 -2.5552 -0.3808 -0.3808 0.8929 0.8929 1.7866 1.7866 3.6091 3.6091 3.8312 3.8312 3.9696 3.9696 11.8549 11.8549 12.0280 12.0280 12.2288 12.2288 12.2579 12.2579 12.9746 12.9746 13.1401 13.1401 15.4124 15.4124 16.5713 16.5713 18.0007 18.0007 18.6101 18.6101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3439 ( 2253 PWs) bands (ev): -13.1234 -13.1234 -11.9280 -11.9280 -3.0118 -3.0118 -2.4520 -2.4520 -0.1963 -0.1963 1.2154 1.2154 1.6667 1.6667 2.6383 2.6383 3.5119 3.5119 4.0817 4.0817 10.7773 10.7773 11.1269 11.1269 11.2813 11.2813 11.6455 11.6455 12.5619 12.5619 12.6937 12.6937 15.8415 15.8415 18.5481 18.5481 19.5300 19.5300 21.0380 21.0380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5159 ( 2253 PWs) bands (ev): -12.8531 -12.8531 -11.7923 -11.7923 -3.5259 -3.5259 -2.3360 -2.3360 -0.0901 -0.0901 1.5620 1.5620 1.6015 1.6015 1.9102 1.9102 3.3752 3.3752 4.1521 4.1521 9.9479 9.9479 10.3466 10.3466 10.4776 10.4776 11.0037 11.0037 12.1153 12.1153 12.1803 12.1803 16.3901 16.3901 20.6402 20.6402 20.9064 20.9064 21.4712 21.4714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6879 ( 2230 PWs) bands (ev): -12.7283 -12.7283 -11.7395 -11.7395 -3.7518 -3.7518 -2.2862 -2.2862 -0.1090 -0.1090 1.5714 1.5714 1.6721 1.6721 1.7899 1.7899 3.3403 3.3403 4.1572 4.1572 9.6447 9.6447 10.0510 10.0510 10.1814 10.1814 10.7435 10.7435 11.9208 11.9208 11.9482 11.9482 16.6782 16.6782 21.4741 21.4742 21.5129 21.5130 21.5418 21.5420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2262 PWs) bands (ev): -13.3674 -13.3674 -12.2136 -12.2136 -2.8493 -2.8493 -2.5316 -2.5316 -0.1535 -0.1535 1.1389 1.1389 1.7679 1.7679 3.6226 3.6226 3.9363 3.9363 4.4060 4.4060 12.0263 12.0263 12.2971 12.2971 12.5443 12.5443 12.6750 12.6750 12.8448 12.8448 13.1516 13.1516 15.8748 15.8748 15.9187 15.9187 17.6032 17.6032 17.9162 17.9162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1720 ( 2261 PWs) bands (ev): -13.2777 -13.2777 -12.1535 -12.1535 -2.7912 -2.7912 -2.6538 -2.6538 -0.0929 -0.0929 1.2298 1.2298 1.6875 1.6875 3.3568 3.3568 3.7220 3.7220 4.1895 4.1895 11.4770 11.4770 12.0831 12.0831 12.1588 12.1588 12.4245 12.4245 12.8608 12.8608 13.0315 13.0315 16.0380 16.0380 16.7064 16.7064 18.3119 18.3119 18.6013 18.6013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3439 ( 2269 PWs) bands (ev): -13.0448 -13.0448 -12.0070 -12.0070 -3.0358 -3.0358 -2.6203 -2.6203 0.0198 0.0198 1.4617 1.4617 1.5062 1.5062 2.5318 2.5318 3.3868 3.3868 4.0784 4.0784 10.5955 10.5955 11.2219 11.2219 11.4894 11.4894 11.8541 11.8541 12.4662 12.4662 12.8090 12.8090 16.4644 16.4644 18.6535 18.6535 19.5180 19.5180 20.8327 20.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5159 ( 2252 PWs) bands (ev): -12.7821 -12.7821 -11.8612 -11.8612 -3.4840 -3.4840 -2.4520 -2.4520 0.0038 0.0038 1.3725 1.3725 1.7603 1.7603 1.8608 1.8608 3.2329 3.2329 4.0338 4.0338 10.0391 10.0391 10.4171 10.4171 10.6744 10.6744 11.4568 11.4568 11.9485 11.9485 12.4536 12.4536 16.9876 16.9876 20.2977 20.2977 20.8213 20.8213 21.3064 21.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.6879 ( 2246 PWs) bands (ev): -12.6614 -12.6614 -11.8029 -11.8029 -3.6893 -3.6893 -2.3787 -2.3787 -0.0789 -0.0789 1.3719 1.3719 1.6490 1.6490 1.9153 1.9153 3.1822 3.1822 4.0051 4.0051 9.9859 9.9859 10.1077 10.1077 10.1797 10.1797 11.3764 11.3764 11.7148 11.7148 12.2446 12.2446 17.2558 17.2558 20.8569 20.8569 21.0379 21.0379 21.2406 21.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2260 PWs) bands (ev): -13.1287 -13.1287 -12.4593 -12.4593 -3.1278 -3.1278 -2.8552 -2.8552 0.3855 0.3855 1.4810 1.4810 2.0373 2.0373 3.2157 3.2157 3.9659 3.9659 4.5357 4.5357 11.4894 11.4894 11.7059 11.7059 12.4490 12.4490 12.5106 12.5106 12.7320 12.7320 13.0088 13.0088 16.4151 16.4151 17.4284 17.4284 17.6167 17.6167 19.0364 19.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1720 ( 2272 PWs) bands (ev): -13.0445 -13.0445 -12.3923 -12.3923 -3.0663 -3.0663 -2.8921 -2.8921 0.4204 0.4204 1.4018 1.4018 2.0367 2.0367 3.0110 3.0110 3.5812 3.5812 4.2658 4.2658 11.2959 11.2959 11.9707 11.9707 12.1273 12.1273 12.3045 12.3045 12.6650 12.6650 12.8029 12.8029 17.1171 17.1171 17.5952 17.5952 18.4430 18.4430 19.3556 19.3556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3439 ( 2270 PWs) bands (ev): -12.8277 -12.8277 -12.2257 -12.2257 -3.0795 -3.0795 -2.8823 -2.8823 0.4236 0.4236 1.1540 1.1540 2.0286 2.0286 2.5169 2.5169 2.9922 2.9922 3.8751 3.8751 10.8849 10.8849 11.3855 11.3855 11.7491 11.7491 12.1191 12.1191 12.3467 12.3467 12.6593 12.6593 17.9869 17.9869 18.6923 18.6923 20.0332 20.0332 20.3975 20.3975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5159 ( 2267 PWs) bands (ev): -12.5869 -12.5869 -12.0527 -12.0527 -3.3392 -3.3392 -2.7375 -2.7375 0.2240 0.2240 0.9788 0.9788 1.8726 1.8726 2.2327 2.2327 2.8092 2.8092 3.5993 3.5993 10.5614 10.5614 10.6931 10.6931 11.4096 11.4096 11.4833 11.4833 12.1420 12.1420 12.7252 12.7252 18.4360 18.4360 19.4010 19.4010 19.7640 19.7640 20.6712 20.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6879 ( 2262 PWs) bands (ev): -12.4780 -12.4780 -11.9799 -11.9799 -3.4806 -3.4806 -2.6836 -2.6836 0.0813 0.0813 0.9595 0.9595 1.7377 1.7377 2.2674 2.2674 2.7354 2.7354 3.5139 3.5139 10.2430 10.2430 10.8482 10.8482 11.0249 11.0249 11.1915 11.1915 12.0764 12.0764 12.7483 12.7483 18.6495 18.6495 19.3216 19.3216 19.7002 19.7002 20.5868 20.5869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2266 PWs) bands (ev): -12.7961 -12.7961 -12.7961 -12.7961 -3.1182 -3.1182 -3.1182 -3.1182 0.9741 0.9741 0.9741 0.9741 2.7765 2.7765 2.7765 2.7765 4.2692 4.2692 4.2692 4.2692 11.3148 11.3148 11.3148 11.3148 12.3911 12.3911 12.3911 12.3911 12.8647 12.8647 12.8647 12.8647 17.1690 17.1690 17.1690 17.1690 19.4153 19.4153 19.4153 19.4153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1720 ( 2272 PWs) bands (ev): -12.7201 -12.7201 -12.7201 -12.7201 -3.0881 -3.0881 -3.0881 -3.0881 0.9613 0.9613 0.9613 0.9613 2.6355 2.6355 2.6355 2.6355 3.8952 3.8952 3.8952 3.8952 11.5456 11.5456 11.5456 11.5456 12.2908 12.2908 12.2908 12.2908 12.5309 12.5309 12.5309 12.5309 17.8696 17.8696 17.8696 17.8696 19.4959 19.4959 19.4959 19.4959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3439 ( 2274 PWs) bands (ev): -12.5273 -12.5273 -12.5273 -12.5273 -3.0456 -3.0456 -3.0456 -3.0456 0.8117 0.8117 0.8117 0.8117 2.3663 2.3663 2.3663 2.3663 3.2954 3.2954 3.2954 3.2954 11.6228 11.6228 11.6228 11.6228 11.7677 11.7677 11.7677 11.7677 12.3457 12.3457 12.3457 12.3457 19.2224 19.2224 19.2224 19.2224 19.6914 19.6914 19.6914 19.6914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5159 ( 2274 PWs) bands (ev): -12.3191 -12.3191 -12.3191 -12.3191 -3.0729 -3.0729 -3.0729 -3.0729 0.5524 0.5524 0.5524 0.5524 2.2233 2.2233 2.2233 2.2233 2.9387 2.9387 2.9387 2.9387 10.9416 10.9416 10.9416 10.9416 11.6497 11.6497 11.6497 11.6497 12.4546 12.4546 12.4546 12.4546 19.1041 19.1041 19.1041 19.1041 19.8650 19.8650 19.8650 19.8650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.6879 ( 2276 PWs) bands (ev): -12.2275 -12.2275 -12.2275 -12.2275 -3.1145 -3.1145 -3.1145 -3.1145 0.4586 0.4586 0.4586 0.4586 2.1436 2.1436 2.1436 2.1436 2.8657 2.8657 2.8657 2.8657 10.6278 10.6278 10.6278 10.6278 11.6682 11.6682 11.6682 11.6682 12.4598 12.4598 12.4598 12.4598 18.8506 18.8506 18.8506 18.8506 19.9400 19.9400 19.9400 19.9400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2269 PWs) bands (ev): -13.2884 -13.2884 -12.2850 -12.2850 -3.0815 -3.0815 -2.7045 -2.7045 0.1849 0.1849 1.4338 1.4338 1.7374 1.7374 3.5007 3.5007 4.1070 4.1070 4.3502 4.3502 11.9920 11.9920 12.2447 12.2447 12.2757 12.2757 12.4071 12.4071 12.6573 12.6573 13.0528 13.0528 15.8284 15.8284 16.5988 16.5988 17.7952 17.7952 18.2821 18.2821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1720 ( 2266 PWs) bands (ev): -13.2005 -13.2005 -12.2231 -12.2231 -3.0015 -3.0015 -2.7872 -2.7872 0.2038 0.2038 1.4422 1.4422 1.6706 1.6706 3.2461 3.2461 3.8538 3.8538 4.1349 4.1349 11.3776 11.3776 11.8086 11.8086 12.1022 12.1022 12.5686 12.5686 12.7808 12.7808 12.9595 12.9595 16.3390 16.3390 17.0606 17.0606 18.5751 18.5751 18.6016 18.6016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3439 ( 2274 PWs) bands (ev): -12.9730 -12.9730 -12.0710 -12.0710 -3.0672 -3.0672 -2.7838 -2.7838 0.1886 0.1886 1.2581 1.2581 1.7520 1.7520 2.4896 2.4896 3.3524 3.3524 4.0736 4.0736 10.5463 10.5463 11.2563 11.2563 11.5545 11.5545 12.0434 12.0434 12.5826 12.5826 12.8316 12.8316 16.8827 16.8827 18.8711 18.8711 19.3605 19.3605 20.4012 20.4012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.5159 ( 2261 PWs) bands (ev): -12.7176 -12.7176 -11.9176 -11.9176 -3.4383 -3.4383 -2.5469 -2.5469 0.0064 0.0064 1.1374 1.1374 1.6367 1.6367 2.1571 2.1571 3.0395 3.0395 4.0796 4.0796 10.1744 10.1744 10.4943 10.4943 11.1453 11.1453 11.4658 11.4658 12.2621 12.2621 12.3985 12.3985 17.3716 17.3716 19.9179 19.9180 20.1741 20.1741 20.7566 20.7566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.6879 ( 2258 PWs) bands (ev): -12.6009 -12.6009 -11.8551 -11.8551 -3.6188 -3.6188 -2.4374 -2.4374 -0.1426 -0.1426 1.1332 1.1332 1.4708 1.4708 2.2515 2.2515 2.8917 2.8917 4.0886 4.0886 10.1737 10.1737 10.2919 10.2919 10.5538 10.5538 11.6165 11.6165 11.9927 11.9927 12.1284 12.1284 17.6050 17.6050 19.8864 19.8864 20.5495 20.5495 21.0623 21.0623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2276 PWs) bands (ev): -13.0719 -13.0719 -12.4878 -12.4878 -3.3676 -3.3676 -3.0748 -3.0748 0.7238 0.7238 1.5698 1.5698 2.2391 2.2391 3.3355 3.3355 4.0686 4.0686 4.4484 4.4484 11.5449 11.5449 11.6459 11.6459 12.1960 12.1960 12.3406 12.3406 12.4256 12.4256 12.8346 12.8346 16.2517 16.2517 17.6626 17.6626 17.9810 17.9810 19.4632 19.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1720 ( 2274 PWs) bands (ev): -12.9892 -12.9892 -12.4205 -12.4205 -3.2795 -3.2795 -3.0740 -3.0740 0.6772 0.6772 1.3799 1.3799 2.2731 2.2731 3.1394 3.1394 3.6713 3.6713 4.2020 4.2020 11.3169 11.3169 11.6579 11.6579 11.9583 11.9583 12.2726 12.2726 12.6959 12.6959 12.8111 12.8111 16.9134 16.9134 18.1679 18.1679 18.4304 18.4304 19.5506 19.5506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3439 ( 2274 PWs) bands (ev): -12.7770 -12.7770 -12.2525 -12.2525 -3.1461 -3.1461 -3.0317 -3.0317 0.4551 0.4551 0.9784 0.9784 2.1102 2.1102 2.7006 2.7006 3.0464 3.0464 3.9754 3.9754 10.8253 10.8253 11.4160 11.4160 11.7011 11.7011 12.2770 12.2770 12.6000 12.6000 12.7182 12.7182 17.8673 17.8673 19.0676 19.0676 19.5368 19.5369 19.8915 19.8915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.5159 ( 2269 PWs) bands (ev): -12.5423 -12.5423 -12.0774 -12.0774 -3.2990 -3.2990 -2.7827 -2.7827 0.0652 0.0652 0.7401 0.7401 1.5579 1.5579 2.4291 2.4291 2.8613 2.8613 3.9540 3.9540 10.6632 10.6632 10.9860 10.9860 11.5746 11.5746 11.8083 11.8083 12.3063 12.3063 12.6874 12.6874 18.2656 18.2656 18.9217 18.9217 19.4443 19.4443 20.7629 20.7629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.6879 ( 2262 PWs) bands (ev): -12.4366 -12.4366 -12.0033 -12.0033 -3.4018 -3.4018 -2.6699 -2.6699 -0.1314 -0.1314 0.7191 0.7191 1.3185 1.3185 2.2297 2.2297 2.9012 2.9012 3.9781 3.9781 10.6252 10.6252 11.0381 11.0381 11.2349 11.2349 11.6342 11.6342 12.1567 12.1567 12.6639 12.6639 18.4194 18.4194 18.6956 18.6956 19.4858 19.4858 20.7927 20.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2280 PWs) bands (ev): -12.7767 -12.7767 -12.7767 -12.7767 -3.3698 -3.3698 -3.3543 -3.3543 1.1283 1.1283 1.2997 1.2997 2.8305 2.8305 3.1117 3.1117 4.2042 4.2042 4.3146 4.3146 11.3039 11.3039 11.3216 11.3216 12.1717 12.1717 12.2481 12.2481 12.5595 12.5595 12.6164 12.6164 17.0507 17.0507 17.0653 17.0653 19.5579 19.5579 19.6377 19.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1720 ( 2278 PWs) bands (ev): -12.7017 -12.7017 -12.7016 -12.7016 -3.3085 -3.3085 -3.2907 -3.2907 0.9986 0.9986 1.1936 1.1936 2.6857 2.6857 3.0512 3.0512 3.7964 3.7964 3.9697 3.9697 11.5718 11.5718 11.5734 11.5734 11.8607 11.8607 11.9170 11.9170 12.6616 12.6616 12.6818 12.6818 17.7263 17.7263 17.7389 17.7389 19.5629 19.5629 19.6419 19.6419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3439 ( 2270 PWs) bands (ev): -12.5113 -12.5113 -12.5113 -12.5113 -3.1736 -3.1736 -3.1486 -3.1486 0.5996 0.5996 0.8388 0.8388 2.2339 2.2339 2.6727 2.6727 3.3719 3.3719 3.5815 3.5815 11.3885 11.3885 11.4048 11.4048 11.9970 11.9970 12.0337 12.0337 12.5050 12.5050 12.5246 12.5246 18.7434 18.7434 18.7453 18.7453 20.0710 20.0710 20.1431 20.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.5159 ( 2268 PWs) bands (ev): -12.3061 -12.3061 -12.3061 -12.3061 -3.0827 -3.0827 -3.0477 -3.0477 0.1839 0.1839 0.4673 0.4673 1.6899 1.6899 2.0848 2.0848 3.4058 3.4058 3.5378 3.5378 11.1130 11.1130 11.1388 11.1388 11.9783 11.9783 11.9886 11.9886 12.4523 12.4523 12.4612 12.4612 18.5740 18.5740 18.5894 18.5894 19.9433 19.9433 19.9648 19.9648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.6879 ( 2268 PWs) bands (ev): -12.2161 -12.2161 -12.2160 -12.2160 -3.0701 -3.0701 -3.0308 -3.0308 0.0489 0.0489 0.3682 0.3682 1.4212 1.4212 1.8248 1.8248 3.4609 3.4609 3.5703 3.5703 11.0015 11.0015 11.0299 11.0299 11.9031 11.9031 11.9034 11.9034 12.4771 12.4771 12.4811 12.4811 18.3731 18.3731 18.3910 18.3910 19.8400 19.8400 19.8720 19.8720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2277 PWs) bands (ev): -12.9226 -12.9226 -12.5803 -12.5803 -3.7134 -3.7134 -3.5015 -3.5015 1.2346 1.2346 1.6663 1.6663 2.8311 2.8311 3.4967 3.4967 4.2293 4.2293 4.3726 4.3726 11.2277 11.2277 11.4318 11.4318 11.9519 11.9519 11.9787 11.9787 12.1672 12.1672 12.5494 12.5494 16.2781 16.2781 17.4099 17.4099 19.1022 19.1022 20.5733 20.5734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1720 ( 2270 PWs) bands (ev): -12.8442 -12.8442 -12.5111 -12.5111 -3.6009 -3.6009 -3.4351 -3.4351 1.0575 1.0575 1.4008 1.4008 2.7706 2.7706 3.2870 3.2870 3.7579 3.7579 4.2424 4.2424 11.2985 11.2985 11.4386 11.4386 11.6616 11.6616 12.2362 12.2362 12.3684 12.3684 12.7241 12.7241 16.9562 16.9562 18.1033 18.1033 19.1800 19.1800 20.4089 20.4486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3439 ( 2280 PWs) bands (ev): -12.6441 -12.6441 -12.3376 -12.3376 -3.3106 -3.3106 -3.2729 -3.2729 0.5207 0.5207 0.8315 0.8315 2.0728 2.0728 2.6486 2.6486 3.4823 3.4823 4.2297 4.2297 11.1131 11.1131 11.3837 11.3837 11.8789 11.8789 12.2923 12.2923 12.7021 12.7021 12.8249 12.8249 17.9778 17.9778 18.8277 18.8277 19.4320 19.4320 19.7963 19.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5159 ( 2267 PWs) bands (ev): -12.4254 -12.4254 -12.1544 -12.1544 -3.1990 -3.1990 -2.9066 -2.9066 -0.0993 -0.0993 0.3553 0.3553 1.2748 1.2748 1.9040 1.9040 3.6323 3.6323 4.3405 4.3405 11.1984 11.1984 11.4893 11.4893 12.0013 12.0013 12.1512 12.1512 12.6340 12.6340 12.7363 12.7363 17.9568 17.9568 18.3545 18.3545 18.7976 18.7976 20.2700 20.2700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6879 ( 2278 PWs) bands (ev): -12.3280 -12.3280 -12.0757 -12.0757 -3.1889 -3.1889 -2.7092 -2.7092 -0.3857 -0.3857 0.2392 0.2392 0.9536 0.9536 1.5636 1.5636 3.7137 3.7137 4.3997 4.3997 11.4753 11.4753 11.6435 11.6435 11.6807 11.6807 12.2752 12.2752 12.4906 12.4906 12.5492 12.5492 17.8047 17.8047 18.2233 18.2233 18.6484 18.6484 20.4554 20.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2294 PWs) bands (ev): -12.7372 -12.7372 -12.7372 -12.7372 -3.7819 -3.7819 -3.7706 -3.7706 1.4782 1.4782 1.6448 1.6448 3.2118 3.2118 3.5538 3.5538 4.2420 4.2420 4.4108 4.4108 11.0173 11.0173 11.0644 11.0644 11.9191 11.9191 11.9487 11.9487 12.2531 12.2531 12.2947 12.2947 16.7749 16.7749 16.7917 16.7917 20.1378 20.1378 20.2080 20.2080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1720 ( 2278 PWs) bands (ev): -12.6641 -12.6641 -12.6640 -12.6640 -3.6766 -3.6766 -3.6634 -3.6634 1.2306 1.2306 1.4075 1.4075 2.9532 2.9532 3.3064 3.3064 4.0043 4.0043 4.1768 4.1768 11.3191 11.3191 11.3679 11.3679 11.7799 11.7799 11.7814 11.7814 12.4724 12.4724 12.4848 12.4848 17.4296 17.4296 17.4543 17.4543 20.0805 20.0805 20.1434 20.1434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3439 ( 2266 PWs) bands (ev): -12.4789 -12.4789 -12.4788 -12.4788 -3.3990 -3.3990 -3.3780 -3.3780 0.5823 0.5823 0.7888 0.7888 2.1070 2.1070 2.3814 2.3814 4.0476 4.0476 4.1209 4.1209 11.5427 11.5427 11.5618 11.5618 11.9939 11.9939 12.0075 12.0075 12.6567 12.6567 12.6631 12.6631 18.3386 18.3386 18.3751 18.3751 19.7670 19.7670 19.7947 19.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.5159 ( 2262 PWs) bands (ev): -12.2799 -12.2799 -12.2799 -12.2799 -3.0812 -3.0812 -3.0435 -3.0435 -0.0993 -0.0993 0.1571 0.1571 1.2659 1.2659 1.5389 1.5389 4.2043 4.2043 4.2447 4.2447 11.7019 11.7019 11.7046 11.7046 12.3429 12.3429 12.3577 12.3577 12.6143 12.6143 12.6323 12.6323 17.9774 17.9774 17.9883 17.9883 19.1489 19.1489 19.1824 19.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.6879 ( 2260 PWs) bands (ev): -12.1929 -12.1929 -12.1928 -12.1928 -2.9374 -2.9374 -2.8865 -2.8865 -0.3732 -0.3732 -0.0735 -0.0735 0.8987 0.8987 1.1945 1.1945 4.2769 4.2769 4.3107 4.3107 11.8641 11.8641 11.8717 11.8717 12.4084 12.4084 12.4286 12.4286 12.5529 12.5529 12.5735 12.5735 17.6807 17.6807 17.6853 17.6853 18.9863 18.9863 19.0142 19.0142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2304 PWs) bands (ev): -12.7171 -12.7171 -12.7171 -12.7171 -3.9582 -3.9582 -3.9582 -3.9582 1.6900 1.6900 1.6900 1.6900 3.5271 3.5271 3.5271 3.5271 4.4763 4.4763 4.4763 4.4763 10.7326 10.7326 10.7326 10.7326 11.9340 11.9340 11.9340 11.9340 12.1577 12.1577 12.1577 12.1577 16.6467 16.6467 16.6467 16.6467 20.5163 20.5163 20.5163 20.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1720 ( 2276 PWs) bands (ev): -12.6449 -12.6449 -12.6449 -12.6449 -3.8360 -3.8360 -3.8360 -3.8360 1.4225 1.4225 1.4225 1.4225 3.1270 3.1270 3.1270 3.1270 4.3381 4.3381 4.3381 4.3381 11.1327 11.1327 11.1327 11.1327 12.0041 12.0041 12.0041 12.0041 12.1717 12.1717 12.1717 12.1717 17.2961 17.2961 17.2961 17.2961 20.5781 20.5782 20.5782 20.5782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3439 ( 2252 PWs) bands (ev): -12.4624 -12.4624 -12.4624 -12.4624 -3.4997 -3.4997 -3.4997 -3.4997 0.7255 0.7255 0.7255 0.7255 2.0813 2.0813 2.0813 2.0813 4.3958 4.3958 4.3958 4.3958 11.8136 11.8136 11.8136 11.8136 12.1827 12.1827 12.1827 12.1827 12.2890 12.2890 12.2890 12.2890 18.2659 18.2659 18.2659 18.2659 19.5255 19.5255 19.5255 19.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5159 ( 2264 PWs) bands (ev): -12.2666 -12.2666 -12.2666 -12.2666 -3.0683 -3.0683 -3.0683 -3.0683 -0.0569 -0.0569 -0.0569 -0.0569 1.1734 1.1734 1.1734 1.1734 4.5394 4.5394 4.5394 4.5394 12.3129 12.3129 12.3129 12.3129 12.3777 12.3777 12.3777 12.3777 12.5594 12.5594 12.5594 12.5594 18.1376 18.1376 18.1376 18.1376 18.2491 18.2491 18.2491 18.2491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.6879 ( 2264 PWs) bands (ev): -12.1811 -12.1811 -12.1811 -12.1811 -2.8372 -2.8372 -2.8372 -2.8372 -0.4125 -0.4125 -0.4125 -0.4125 0.8131 0.8131 0.8131 0.8131 4.6044 4.6044 4.6044 4.6044 12.4635 12.4635 12.4635 12.4635 12.4969 12.4969 12.4969 12.4969 12.7331 12.7331 12.7331 12.7331 17.5886 17.5886 17.5886 17.5886 18.0958 18.0958 18.0958 18.0958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9973 ev ! total energy = -190.69865426 Ry Harris-Foulkes estimate = -190.69865426 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.20365722 Ry hartree contribution = 21.51756274 Ry xc contribution = -56.33271685 Ry ewald contribution = -162.08715737 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BaO.save init_run : 0.82s CPU 0.88s WALL ( 1 calls) electrons : 34.63s CPU 35.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.67s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.59s CPU 30.51s WALL ( 12 calls) sum_band : 4.51s CPU 4.61s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.02s WALL ( 13 calls) newd : 0.50s CPU 0.50s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1250 calls) cegterg : 28.59s CPU 29.29s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.35s WALL ( 600 calls) addusdens : 0.22s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 15.95s CPU 16.50s WALL ( 2670 calls) s_psi : 0.75s CPU 0.85s WALL ( 2670 calls) g_psi : 0.03s CPU 0.03s WALL ( 2020 calls) cdiaghg : 10.40s CPU 10.35s WALL ( 2620 calls) cegterg:over : 0.66s CPU 0.74s WALL ( 2020 calls) cegterg:upda : 0.57s CPU 0.53s WALL ( 2020 calls) cegterg:last : 0.17s CPU 0.22s WALL ( 600 calls) cdiaghg:chol : 0.51s CPU 0.54s WALL ( 2620 calls) cdiaghg:inve : 0.33s CPU 0.28s WALL ( 2620 calls) cdiaghg:para : 0.62s CPU 0.60s WALL ( 5240 calls) Called by h_psi: h_psi:vloc : 13.89s CPU 14.40s WALL ( 2670 calls) h_psi:vnl : 2.02s CPU 2.07s WALL ( 2670 calls) add_vuspsi : 1.06s CPU 1.07s WALL ( 2670 calls) General routines calbec : 1.20s CPU 1.29s WALL ( 3270 calls) fft : 0.06s CPU 0.06s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 15.50s CPU 16.09s WALL ( 315428 calls) interpolate : 0.02s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 7.56s CPU 7.88s WALL ( 315915 calls) PWSCF : 38.04s CPU 40.42s WALL This run was terminated on: 13:59:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=