Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 0:17 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 36 23 7 1746 909 141 Max 38 24 8 1749 936 147 Sum 1333 859 253 62927 33207 5203 bravais-lattice index = 14 lattice parameter (alat) = 8.3394 a.u. unit-cell volume = 815.0208 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.339361 celldm(2)= 1.000000 celldm(3)= 1.622706 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.622706 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616255 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) Zn 12.00 65.40900 Zn( 1.00) Y 11.00 88.90590 Y( 1.00) 24 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 =( 0.0000000 ) ( 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 ) ( 0.8113528 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113528 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113528 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113528 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113528 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113528 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113528 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 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 0.1540637), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3081274), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540637), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3081274), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540637), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3081274), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540637), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3081274), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540637), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3081274), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540637), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3081274), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540637), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3081274), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540637), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3081274), wk = 0.0306122 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 = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 62927 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 33207 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 240, 86) NL pseudopotentials 0.37 Mb ( 120, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 240, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.97960, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 4.5 total cpu time spent up to now is 13.7 secs total energy = -805.91910940 Ry Harris-Foulkes estimate = -805.95636368 Ry estimated scf accuracy < 0.06851880 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.7 secs total energy = -805.93113910 Ry Harris-Foulkes estimate = -805.94185635 Ry estimated scf accuracy < 0.01700876 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23.7 secs total energy = -805.93532002 Ry Harris-Foulkes estimate = -805.93747166 Ry estimated scf accuracy < 0.00389408 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-06, avg # of iterations = 3.5 total cpu time spent up to now is 28.4 secs total energy = -805.93633799 Ry Harris-Foulkes estimate = -805.93678955 Ry estimated scf accuracy < 0.00096765 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -805.93654770 Ry Harris-Foulkes estimate = -805.93657419 Ry estimated scf accuracy < 0.00005143 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 3.4 total cpu time spent up to now is 37.7 secs total energy = -805.93656189 Ry Harris-Foulkes estimate = -805.93656366 Ry estimated scf accuracy < 0.00000374 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 2.8 total cpu time spent up to now is 42.1 secs total energy = -805.93656280 Ry Harris-Foulkes estimate = -805.93656280 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.3 total cpu time spent up to now is 47.2 secs total energy = -805.93656283 Ry Harris-Foulkes estimate = -805.93656284 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 51.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4115 PWs) bands (ev): -31.5519 -31.5519 -31.5284 -31.5284 -12.5909 -12.5909 -12.5088 -12.5088 -11.2330 -11.2330 -11.1171 -11.1171 -11.0756 -11.0756 -11.0089 -11.0089 -3.6542 -3.6542 -3.6435 -3.6435 -3.6415 -3.6415 -3.6309 -3.6309 -3.2008 -3.2008 -3.1899 -3.1899 -3.1876 -3.1876 -3.1865 -3.1865 -3.1769 -3.1769 -3.1685 -3.1685 2.0108 2.0108 3.2528 3.2528 3.5143 3.5143 3.5724 3.5724 3.6464 3.6464 3.8289 3.8289 3.8440 3.8440 3.8900 3.8900 3.9480 3.9480 4.0086 4.0086 4.0287 4.0287 4.7455 4.7455 7.0017 7.0017 9.8770 9.8770 9.9145 9.9145 11.0210 11.0210 11.4688 11.4688 11.4908 11.4908 12.0280 12.0280 12.6100 12.6100 12.7268 12.7268 12.7444 12.7444 12.7754 12.7754 13.5242 13.5242 14.1507 14.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1541 ( 4151 PWs) bands (ev): -31.5485 -31.5485 -31.5319 -31.5319 -12.5766 -12.5766 -12.5187 -12.5187 -11.2041 -11.2041 -11.1111 -11.1111 -11.0817 -11.0817 -11.0456 -11.0456 -3.6523 -3.6523 -3.6433 -3.6433 -3.6417 -3.6417 -3.6329 -3.6329 -3.1992 -3.1992 -3.1915 -3.1915 -3.1851 -3.1851 -3.1849 -3.1849 -3.1784 -3.1784 -3.1714 -3.1714 2.1909 2.1909 3.1163 3.1163 3.5230 3.5230 3.5641 3.5641 3.6590 3.6590 3.8005 3.8005 3.8386 3.8386 3.8814 3.8814 3.9591 3.9591 4.0162 4.0162 4.0214 4.0214 4.3652 4.3652 7.8370 7.8370 10.0658 10.0658 10.1042 10.1042 10.7661 10.7661 11.5092 11.5092 11.5526 11.5526 11.6853 11.6853 11.7134 11.7134 12.1707 12.1707 12.7661 12.7661 13.3436 13.3436 13.4050 13.4050 13.9039 13.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3081 ( 4168 PWs) bands (ev): -31.5402 -31.5402 -31.5402 -31.5402 -12.5455 -12.5455 -12.5455 -12.5455 -11.1288 -11.1288 -11.1288 -11.1288 -11.0964 -11.0964 -11.0964 -11.0964 -3.6478 -3.6478 -3.6478 -3.6478 -3.6373 -3.6373 -3.6373 -3.6373 -3.1953 -3.1953 -3.1953 -3.1953 -3.1817 -3.1817 -3.1817 -3.1817 -3.1783 -3.1783 -3.1783 -3.1783 2.6588 2.6588 2.6588 2.6588 3.5438 3.5438 3.5438 3.5438 3.7073 3.7073 3.7073 3.7073 3.8603 3.8603 3.8603 3.8603 3.9869 3.9869 3.9869 3.9869 4.0866 4.0866 4.0866 4.0866 9.4230 9.4230 9.4230 9.4230 10.6203 10.6203 10.6203 10.6203 10.6610 10.6610 10.6610 10.6610 12.3230 12.3230 12.3230 12.3230 12.3660 12.3660 12.3660 12.3660 12.5236 12.5236 12.5236 12.5236 13.8755 13.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4143 PWs) bands (ev): -31.5513 -31.5513 -31.5279 -31.5279 -12.5932 -12.5932 -12.5137 -12.5137 -11.2336 -11.2336 -11.1266 -11.1266 -11.0834 -11.0834 -11.0110 -11.0110 -3.6535 -3.6535 -3.6431 -3.6431 -3.6411 -3.6411 -3.6312 -3.6312 -3.2005 -3.2005 -3.1914 -3.1914 -3.1862 -3.1862 -3.1836 -3.1836 -3.1758 -3.1758 -3.1707 -3.1707 2.2402 2.2402 3.2555 3.2555 3.5516 3.5516 3.5750 3.5750 3.6546 3.6546 3.8063 3.8063 3.8850 3.8850 3.8974 3.8974 3.9572 3.9572 4.0115 4.0115 4.0250 4.0250 4.7971 4.7971 7.3039 7.3039 8.8149 8.8149 9.9456 9.9456 10.2848 10.2848 10.6467 10.6467 10.9489 10.9489 11.9029 11.9029 12.6280 12.6280 12.9621 12.9621 13.1831 13.1831 13.3256 13.3256 13.7674 13.7674 14.3021 14.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4552 0.4552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1541 ( 4149 PWs) bands (ev): -31.5479 -31.5479 -31.5314 -31.5314 -12.5794 -12.5794 -12.5232 -12.5232 -11.2049 -11.2049 -11.1204 -11.1204 -11.0897 -11.0897 -11.0473 -11.0473 -3.6521 -3.6521 -3.6448 -3.6448 -3.6395 -3.6395 -3.6325 -3.6325 -3.1993 -3.1993 -3.1929 -3.1929 -3.1843 -3.1843 -3.1819 -3.1819 -3.1772 -3.1772 -3.1727 -3.1727 2.4057 2.4057 3.1666 3.1666 3.5522 3.5522 3.5696 3.5696 3.6665 3.6665 3.7852 3.7852 3.8778 3.8778 3.8907 3.8907 3.9632 3.9632 4.0044 4.0044 4.0384 4.0384 4.4383 4.4383 8.0479 8.0479 8.9782 8.9782 9.9684 9.9684 10.0827 10.0827 10.6384 10.6384 10.8310 10.8310 11.7405 11.7405 12.2766 12.2766 12.4778 12.4778 13.3325 13.3325 13.4884 13.4884 13.5255 13.5255 14.1854 14.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3081 ( 4146 PWs) bands (ev): -31.5396 -31.5396 -31.5396 -31.5396 -12.5491 -12.5491 -12.5491 -12.5491 -11.1305 -11.1305 -11.1305 -11.1305 -11.1045 -11.1045 -11.1045 -11.1045 -3.6485 -3.6485 -3.6485 -3.6485 -3.6358 -3.6358 -3.6358 -3.6358 -3.1962 -3.1962 -3.1962 -3.1962 -3.1807 -3.1807 -3.1807 -3.1807 -3.1771 -3.1771 -3.1771 -3.1771 2.8175 2.8175 2.8175 2.8175 3.5583 3.5583 3.5583 3.5583 3.7124 3.7124 3.7124 3.7124 3.8785 3.8785 3.8785 3.8785 3.9813 3.9813 3.9813 3.9813 4.1218 4.1218 4.1218 4.1218 9.2583 9.2583 9.2583 9.2583 9.7165 9.7165 9.7165 9.7165 10.4149 10.4149 10.4149 10.4149 11.9505 11.9505 11.9505 11.9505 12.5342 12.5342 12.5342 12.5342 13.7001 13.7001 13.7001 13.7001 14.3933 14.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4145 PWs) bands (ev): -31.5500 -31.5500 -31.5268 -31.5268 -12.5986 -12.5986 -12.5248 -12.5248 -11.2353 -11.2353 -11.1480 -11.1480 -11.1004 -11.1004 -11.0148 -11.0148 -3.6518 -3.6518 -3.6462 -3.6462 -3.6359 -3.6359 -3.6320 -3.6320 -3.1999 -3.1999 -3.1943 -3.1943 -3.1824 -3.1824 -3.1771 -3.1771 -3.1761 -3.1761 -3.1730 -3.1730 2.8542 2.8542 3.2765 3.2765 3.5978 3.5978 3.6168 3.6168 3.6796 3.6796 3.8022 3.8022 3.9243 3.9243 3.9539 3.9539 3.9735 3.9735 4.0027 4.0027 4.0535 4.0535 4.9621 4.9621 7.2586 7.2586 8.1110 8.1110 8.6376 8.6376 9.7334 9.7334 10.0736 10.0736 10.6058 10.6058 10.8741 10.8741 12.6658 12.6658 13.1451 13.1451 13.5517 13.5517 13.6124 13.6124 14.0055 14.0055 14.4745 14.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1541 ( 4141 PWs) bands (ev): -31.5466 -31.5466 -31.5302 -31.5302 -12.5856 -12.5856 -12.5335 -12.5335 -11.2072 -11.2072 -11.1417 -11.1417 -11.1069 -11.1069 -11.0501 -11.0501 -3.6511 -3.6511 -3.6472 -3.6472 -3.6352 -3.6352 -3.6323 -3.6323 -3.1992 -3.1992 -3.1953 -3.1953 -3.1815 -3.1815 -3.1773 -3.1773 -3.1761 -3.1761 -3.1733 -3.1733 2.9617 2.9617 3.2618 3.2618 3.5991 3.5991 3.6130 3.6130 3.6965 3.6965 3.7911 3.7911 3.9256 3.9256 3.9485 3.9485 3.9732 3.9732 3.9962 3.9962 4.0907 4.0907 4.6746 4.6746 7.3625 7.3625 8.1176 8.1176 8.9250 8.9250 9.8153 9.8153 10.0639 10.0639 10.7694 10.7694 11.1270 11.1270 11.7377 11.7377 13.2672 13.2672 13.4179 13.4179 13.4402 13.4402 14.2355 14.2355 15.1690 15.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3081 ( 4144 PWs) bands (ev): -31.5384 -31.5384 -31.5384 -31.5384 -12.5574 -12.5574 -12.5574 -12.5574 -11.1395 -11.1395 -11.1395 -11.1395 -11.1172 -11.1172 -11.1172 -11.1172 -3.6492 -3.6492 -3.6492 -3.6492 -3.6336 -3.6336 -3.6336 -3.6336 -3.1974 -3.1974 -3.1974 -3.1974 -3.1793 -3.1793 -3.1793 -3.1793 -3.1746 -3.1746 -3.1746 -3.1746 3.1652 3.1652 3.1652 3.1652 3.6048 3.6048 3.6048 3.6048 3.7480 3.7480 3.7480 3.7480 3.9339 3.9339 3.9339 3.9339 3.9819 3.9819 3.9819 3.9819 4.2633 4.2633 4.2633 4.2633 7.6914 7.6914 7.6914 7.6914 9.9740 9.9740 9.9740 9.9740 10.1036 10.1036 10.1036 10.1036 11.3282 11.3282 11.3282 11.3282 13.0917 13.0917 13.0917 13.0917 13.9466 13.9466 13.9466 13.9466 15.1599 15.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4162 PWs) bands (ev): -31.5489 -31.5489 -31.5259 -31.5259 -12.6031 -12.6031 -12.5337 -12.5337 -11.2371 -11.2371 -11.1652 -11.1652 -11.1134 -11.1134 -11.0174 -11.0174 -3.6525 -3.6525 -3.6460 -3.6460 -3.6352 -3.6352 -3.6299 -3.6299 -3.2013 -3.2013 -3.1944 -3.1944 -3.1816 -3.1816 -3.1761 -3.1761 -3.1737 -3.1737 -3.1713 -3.1713 3.2945 3.2945 3.3487 3.3487 3.6371 3.6371 3.6579 3.6579 3.8008 3.8008 3.8206 3.8206 3.9769 3.9769 3.9997 3.9997 4.0052 4.0052 4.0166 4.0166 4.3740 4.3740 5.1210 5.1210 5.8811 5.8811 7.5532 7.5532 9.1333 9.1333 9.2525 9.2525 10.0653 10.0653 10.1450 10.1450 10.2227 10.2227 12.4114 12.4114 13.6271 13.6271 13.7792 13.7792 13.9334 13.9334 14.2442 14.2442 14.4646 14.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1541 ( 4160 PWs) bands (ev): -31.5456 -31.5456 -31.5293 -31.5293 -12.5908 -12.5908 -12.5418 -12.5418 -11.2098 -11.2098 -11.1588 -11.1588 -11.1197 -11.1197 -11.0519 -11.0519 -3.6515 -3.6515 -3.6470 -3.6470 -3.6344 -3.6344 -3.6306 -3.6306 -3.2003 -3.2003 -3.1953 -3.1953 -3.1811 -3.1811 -3.1773 -3.1773 -3.1731 -3.1731 -3.1712 -3.1712 3.3134 3.3134 3.3538 3.3538 3.6374 3.6374 3.6523 3.6523 3.8072 3.8072 3.8198 3.8198 3.9757 3.9757 3.9896 3.9896 4.0073 4.0073 4.0162 4.0162 4.4771 4.4771 5.0097 5.0097 5.9805 5.9805 7.0354 7.0354 9.3693 9.3693 9.7268 9.7268 10.0024 10.0024 10.4195 10.4195 10.5059 10.5059 11.8586 11.8586 13.4542 13.4542 13.7312 13.7312 13.8924 13.8924 14.1400 14.1400 14.7262 14.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3081 ( 4150 PWs) bands (ev): -31.5374 -31.5374 -31.5374 -31.5374 -12.5642 -12.5642 -12.5642 -12.5642 -11.1524 -11.1524 -11.1524 -11.1524 -11.1213 -11.1213 -11.1213 -11.1213 -3.6493 -3.6493 -3.6493 -3.6493 -3.6324 -3.6324 -3.6324 -3.6324 -3.1978 -3.1978 -3.1978 -3.1978 -3.1795 -3.1795 -3.1795 -3.1795 -3.1717 -3.1717 -3.1717 -3.1717 3.3455 3.3455 3.3455 3.3455 3.6423 3.6423 3.6423 3.6423 3.8163 3.8163 3.8163 3.8163 3.9780 3.9780 3.9780 3.9780 4.0121 4.0121 4.0121 4.0121 4.7353 4.7353 4.7353 4.7353 6.3665 6.3665 6.3665 6.3665 9.6746 9.6746 9.6746 9.6746 10.6272 10.6272 10.6272 10.6272 10.9887 10.9887 10.9887 10.9887 13.5313 13.5313 13.5313 13.5313 13.8633 13.8633 13.8633 13.8633 14.3495 14.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0427 0.0427 0.0427 0.0427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4145 PWs) bands (ev): -31.5504 -31.5504 -31.5271 -31.5271 -12.5971 -12.5971 -12.5217 -12.5217 -11.2347 -11.2347 -11.1419 -11.1419 -11.0959 -11.0959 -11.0140 -11.0140 -3.6520 -3.6520 -3.6456 -3.6456 -3.6372 -3.6372 -3.6318 -3.6318 -3.1996 -3.1996 -3.1938 -3.1938 -3.1838 -3.1838 -3.1786 -3.1786 -3.1753 -3.1753 -3.1733 -3.1733 2.6653 2.6653 3.2748 3.2748 3.5786 3.5786 3.6046 3.6046 3.6699 3.6699 3.8030 3.8030 3.9046 3.9046 3.9415 3.9415 3.9715 3.9715 4.0016 4.0016 4.0422 4.0422 4.9083 4.9083 7.7910 7.7910 7.8588 7.8588 8.9230 8.9230 9.5612 9.5612 10.1061 10.1061 11.1018 11.1018 11.1286 11.1286 12.8097 12.8097 12.9328 12.9328 13.3758 13.3758 13.8054 13.8054 13.8851 13.8851 14.3887 14.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1541 ( 4149 PWs) bands (ev): -31.5470 -31.5470 -31.5305 -31.5305 -12.5839 -12.5839 -12.5306 -12.5306 -11.2064 -11.2064 -11.1356 -11.1356 -11.1024 -11.1024 -11.0496 -11.0496 -3.6514 -3.6514 -3.6466 -3.6466 -3.6364 -3.6364 -3.6323 -3.6323 -3.1991 -3.1991 -3.1946 -3.1946 -3.1826 -3.1826 -3.1779 -3.1779 -3.1764 -3.1764 -3.1737 -3.1737 2.7958 2.7958 3.2428 3.2428 3.5792 3.5792 3.6005 3.6005 3.6820 3.6820 3.7900 3.7900 3.9039 3.9039 3.9352 3.9352 3.9716 3.9716 3.9943 3.9943 4.0707 4.0707 4.5936 4.5936 7.8756 7.8756 8.4994 8.4994 8.6740 8.6740 9.6449 9.6449 10.0956 10.0956 10.9570 10.9570 11.3870 11.3870 12.2222 12.2222 12.8340 12.8340 13.1078 13.1078 13.4836 13.4836 14.3943 14.3943 14.9528 14.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3153 0.3153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3081 ( 4154 PWs) bands (ev): -31.5388 -31.5388 -31.5388 -31.5388 -12.5552 -12.5552 -12.5550 -12.5550 -11.1353 -11.1353 -11.1353 -11.1353 -11.1156 -11.1156 -11.1154 -11.1154 -3.6500 -3.6500 -3.6483 -3.6483 -3.6349 -3.6349 -3.6335 -3.6335 -3.1980 -3.1980 -3.1960 -3.1960 -3.1804 -3.1804 -3.1789 -3.1789 -3.1756 -3.1756 -3.1754 -3.1754 3.0642 3.0642 3.0878 3.0878 3.5804 3.5804 3.5950 3.5950 3.7115 3.7115 3.7557 3.7557 3.9032 3.9032 3.9262 3.9262 3.9789 3.9789 3.9794 3.9794 4.1999 4.1999 4.2122 4.2122 8.2150 8.2150 8.2168 8.2168 9.5844 9.5844 9.5871 9.5871 10.1685 10.1685 10.1721 10.1721 11.9443 11.9443 11.9551 11.9551 12.4732 12.4732 12.4808 12.4808 14.4349 14.4349 14.4509 14.4509 14.6847 14.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4164 PWs) bands (ev): -31.5492 -31.5492 -31.5261 -31.5261 -12.6020 -12.6020 -12.5316 -12.5316 -11.2362 -11.2362 -11.1609 -11.1609 -11.1112 -11.1112 -11.0175 -11.0175 -3.6509 -3.6509 -3.6475 -3.6475 -3.6342 -3.6342 -3.6315 -3.6315 -3.1993 -3.1993 -3.1955 -3.1955 -3.1810 -3.1810 -3.1777 -3.1777 -3.1735 -3.1735 -3.1726 -3.1726 3.2303 3.2303 3.3408 3.3408 3.6203 3.6203 3.6432 3.6432 3.7036 3.7036 3.8705 3.8705 3.9532 3.9532 3.9807 3.9807 3.9933 3.9933 4.0112 4.0112 4.1634 4.1634 5.1286 5.1286 6.5658 6.5658 7.6044 7.6044 8.7816 8.7816 8.8847 8.8847 9.6134 9.6134 10.3717 10.3717 11.4248 11.4248 12.5777 12.5777 13.4874 13.4874 13.6509 13.6509 13.7999 13.7999 14.0339 14.0339 14.1932 14.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1541 ( 4161 PWs) bands (ev): -31.5458 -31.5458 -31.5295 -31.5295 -12.5896 -12.5896 -12.5399 -12.5399 -11.2084 -11.2084 -11.1543 -11.1543 -11.1179 -11.1179 -11.0525 -11.0525 -3.6507 -3.6507 -3.6477 -3.6477 -3.6339 -3.6339 -3.6316 -3.6316 -3.1990 -3.1990 -3.1959 -3.1959 -3.1807 -3.1807 -3.1780 -3.1780 -3.1734 -3.1734 -3.1725 -3.1725 3.2585 3.2585 3.3576 3.3576 3.6226 3.6226 3.6380 3.6380 3.7127 3.7127 3.8719 3.8719 3.9537 3.9537 3.9781 3.9781 3.9907 3.9907 4.0052 4.0052 4.2515 4.2515 4.9222 4.9222 6.6510 6.6510 7.3430 7.3430 8.9887 8.9887 9.0927 9.0927 9.7406 9.7406 10.6804 10.6804 11.3097 11.3097 12.0895 12.0895 13.0927 13.0927 13.7978 13.7978 13.9155 13.9155 13.9666 13.9666 14.8662 14.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3081 ( 4156 PWs) bands (ev): -31.5377 -31.5377 -31.5377 -31.5377 -12.5628 -12.5628 -12.5625 -12.5625 -11.1462 -11.1462 -11.1458 -11.1458 -11.1242 -11.1242 -11.1240 -11.1240 -3.6505 -3.6505 -3.6480 -3.6480 -3.6336 -3.6336 -3.6317 -3.6317 -3.1986 -3.1986 -3.1963 -3.1963 -3.1800 -3.1800 -3.1788 -3.1788 -3.1730 -3.1730 -3.1726 -3.1726 3.2840 3.2840 3.3766 3.3766 3.6247 3.6247 3.6335 3.6335 3.7220 3.7220 3.8736 3.8736 3.9533 3.9533 3.9754 3.9754 3.9947 3.9947 3.9952 3.9952 4.5066 4.5066 4.5528 4.5528 6.9290 6.9290 6.9294 6.9294 9.1757 9.1757 9.1821 9.1821 10.4791 10.4791 10.4816 10.4816 11.3974 11.3974 11.4012 11.4012 13.2662 13.2662 13.2680 13.2680 14.3275 14.3276 14.3332 14.3334 14.6213 14.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4143 PWs) bands (ev): -31.5486 -31.5486 -31.5256 -31.5256 -12.6043 -12.6043 -12.5360 -12.5360 -11.2368 -11.2368 -11.1692 -11.1692 -11.1179 -11.1179 -11.0190 -11.0190 -3.6519 -3.6519 -3.6464 -3.6464 -3.6347 -3.6347 -3.6297 -3.6297 -3.2005 -3.2005 -3.1947 -3.1947 -3.1818 -3.1818 -3.1763 -3.1763 -3.1734 -3.1734 -3.1705 -3.1705 3.3083 3.3083 3.4345 3.4345 3.6424 3.6424 3.6602 3.6602 3.7362 3.7362 3.9069 3.9069 3.9808 3.9808 3.9934 3.9934 4.0122 4.0122 4.0178 4.0178 4.8774 4.8774 5.0260 5.0260 5.7605 5.7605 7.0078 7.0078 8.6092 8.6092 9.4188 9.4188 9.6326 9.6326 9.7549 9.7549 11.5494 11.5494 12.5182 12.5182 13.5972 13.5972 13.6527 13.6527 13.9552 13.9552 14.1771 14.1771 14.3355 14.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1541 ( 4162 PWs) bands (ev): -31.5453 -31.5453 -31.5290 -31.5290 -12.5922 -12.5922 -12.5440 -12.5440 -11.2093 -11.2093 -11.1625 -11.1625 -11.1246 -11.1246 -11.0537 -11.0537 -3.6513 -3.6513 -3.6470 -3.6470 -3.6341 -3.6341 -3.6303 -3.6303 -3.1996 -3.1996 -3.1954 -3.1954 -3.1813 -3.1813 -3.1775 -3.1775 -3.1728 -3.1728 -3.1707 -3.1707 3.3219 3.3219 3.4424 3.4424 3.6417 3.6417 3.6566 3.6566 3.7379 3.7379 3.9058 3.9058 3.9774 3.9774 3.9884 3.9884 4.0128 4.0128 4.0206 4.0206 4.9105 4.9105 5.0534 5.0534 5.8048 5.8048 6.6772 6.6772 8.7359 8.7359 9.2196 9.2196 10.0753 10.0753 10.2249 10.2249 11.4187 11.4187 11.9539 11.9539 13.4967 13.4967 13.7305 13.7305 13.9382 13.9382 14.4086 14.4088 14.4133 14.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3081 ( 4158 PWs) bands (ev): -31.5372 -31.5372 -31.5372 -31.5372 -12.5662 -12.5662 -12.5658 -12.5658 -11.1526 -11.1526 -11.1520 -11.1520 -11.1264 -11.1264 -11.1263 -11.1263 -3.6504 -3.6504 -3.6479 -3.6479 -3.6330 -3.6330 -3.6313 -3.6313 -3.1983 -3.1983 -3.1964 -3.1964 -3.1800 -3.1800 -3.1794 -3.1794 -3.1715 -3.1715 -3.1714 -3.1714 3.3363 3.3363 3.4501 3.4501 3.6417 3.6417 3.6520 3.6520 3.7400 3.7400 3.9047 3.9047 3.9766 3.9766 3.9804 3.9804 4.0179 4.0179 4.0196 4.0196 4.9758 4.9758 5.0289 5.0289 6.1207 6.1207 6.1275 6.1275 9.0033 9.0033 9.0122 9.0122 10.7632 10.7632 10.7703 10.7703 11.1288 11.1288 11.1304 11.1304 13.8395 13.8395 13.8407 13.8407 14.0978 14.0978 14.0996 14.0996 14.2974 14.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4175 PWs) bands (ev): -31.5485 -31.5485 -31.5255 -31.5255 -12.6048 -12.6048 -12.5369 -12.5369 -11.2361 -11.2361 -11.1706 -11.1706 -11.1206 -11.1206 -11.0204 -11.0204 -3.6507 -3.6507 -3.6476 -3.6476 -3.6335 -3.6335 -3.6308 -3.6308 -3.1987 -3.1987 -3.1957 -3.1957 -3.1817 -3.1817 -3.1778 -3.1778 -3.1723 -3.1723 -3.1710 -3.1710 3.3175 3.3175 3.4992 3.4992 3.6390 3.6390 3.6544 3.6544 3.6831 3.6831 3.9596 3.9596 3.9736 3.9736 3.9901 3.9901 3.9943 3.9943 4.0171 4.0171 4.8111 4.8111 5.3266 5.3266 6.1524 6.1524 6.5990 6.5990 7.6518 7.6518 9.5540 9.5540 9.6164 9.6164 9.9798 9.9798 12.2851 12.2851 12.7910 12.7910 13.3356 13.3356 13.4528 13.4528 13.5815 13.5815 13.9621 13.9621 14.3535 14.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1541 ( 4162 PWs) bands (ev): -31.5452 -31.5452 -31.5289 -31.5289 -12.5928 -12.5928 -12.5449 -12.5449 -11.2082 -11.2082 -11.1634 -11.1634 -11.1277 -11.1277 -11.0553 -11.0553 -3.6507 -3.6507 -3.6474 -3.6474 -3.6333 -3.6333 -3.6309 -3.6309 -3.1984 -3.1984 -3.1957 -3.1957 -3.1811 -3.1811 -3.1783 -3.1783 -3.1722 -3.1722 -3.1712 -3.1712 3.3277 3.3277 3.5175 3.5175 3.6396 3.6396 3.6491 3.6491 3.6818 3.6818 3.9546 3.9546 3.9730 3.9730 3.9829 3.9829 4.0022 4.0022 4.0172 4.0172 4.8777 4.8777 5.2519 5.2519 6.1521 6.1521 6.4734 6.4734 7.8717 7.8717 9.1661 9.1661 9.9998 9.9998 10.3032 10.3032 11.8569 11.8569 12.2507 12.2507 12.8799 12.8799 13.9076 13.9076 13.9898 13.9898 14.4618 14.4618 14.6982 14.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3081 ( 4160 PWs) bands (ev): -31.5370 -31.5370 -31.5370 -31.5370 -12.5671 -12.5671 -12.5665 -12.5665 -11.1486 -11.1486 -11.1475 -11.1475 -11.1330 -11.1330 -11.1328 -11.1328 -3.6507 -3.6507 -3.6474 -3.6474 -3.6331 -3.6331 -3.6309 -3.6309 -3.1981 -3.1981 -3.1958 -3.1958 -3.1800 -3.1800 -3.1795 -3.1795 -3.1719 -3.1719 -3.1716 -3.1716 3.3382 3.3382 3.5385 3.5385 3.6393 3.6393 3.6415 3.6415 3.6808 3.6808 3.9499 3.9499 3.9719 3.9719 3.9791 3.9791 4.0070 4.0070 4.0169 4.0169 5.0215 5.0215 5.0936 5.0936 6.2538 6.2538 6.2601 6.2601 8.4558 8.4558 8.4682 8.4682 10.7519 10.7519 10.7554 10.7554 11.2655 11.2655 11.2695 11.2695 13.4902 13.4902 13.4929 13.4929 14.3620 14.3621 14.3658 14.3658 15.3279 15.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9464 ev ! total energy = -805.93656284 Ry Harris-Foulkes estimate = -805.93656284 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -362.10701945 Ry hartree contribution = 251.81224916 Ry xc contribution = -217.27706479 Ry ewald contribution = -478.36458521 Ry smearing contrib. (-TS) = -0.00014255 Ry convergence has been achieved in 9 iterations Writing output data file YZnGa.save init_run : 1.90s CPU 1.97s WALL ( 1 calls) electrons : 46.04s CPU 46.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.64s CPU 39.23s WALL ( 10 calls) sum_band : 6.36s CPU 6.44s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 1.07s CPU 1.09s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 504 calls) cegterg : 36.93s CPU 37.43s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.66s WALL ( 240 calls) addusdens : 0.68s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 20.92s CPU 21.21s WALL ( 1026 calls) s_psi : 2.20s CPU 2.21s WALL ( 1026 calls) g_psi : 0.06s CPU 0.05s WALL ( 762 calls) cdiaghg : 11.29s CPU 11.32s WALL ( 978 calls) cegterg:over : 1.31s CPU 1.45s WALL ( 762 calls) cegterg:upda : 0.97s CPU 1.06s WALL ( 762 calls) cegterg:last : 0.37s CPU 0.41s WALL ( 240 calls) cdiaghg:chol : 0.72s CPU 0.66s WALL ( 978 calls) cdiaghg:inve : 0.49s CPU 0.45s WALL ( 978 calls) cdiaghg:para : 0.88s CPU 0.83s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 16.18s CPU 16.48s WALL ( 1026 calls) h_psi:vnl : 4.68s CPU 4.66s WALL ( 1026 calls) add_vuspsi : 2.60s CPU 2.58s WALL ( 1026 calls) General routines calbec : 2.90s CPU 2.83s WALL ( 1266 calls) fft : 0.09s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 18.06s CPU 18.37s WALL ( 263332 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 7.23s CPU 7.37s WALL ( 263716 calls) PWSCF : 52.32s CPU 54.61s WALL This run was terminated on: 19: 1:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=