Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:59 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 30 8 2735 1300 194 Max 50 31 9 2744 1315 201 Sum 1789 1099 313 98651 47015 7139 bravais-lattice index = 14 lattice parameter (alat) = 8.2071 a.u. unit-cell volume = 769.6382 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.207080 celldm(2)= 1.000000 celldm(3)= 1.607644 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 1.607644 ) 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 0.622028 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 ) ( 0.8038222 ) 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 0.1555070), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3110140), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1555070), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3110140), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1555070), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3110140), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1555070), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3110140), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1555070), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3110140), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1555070), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3110140), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1555070), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3110140), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1555070), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3110140), 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: 98651 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 47015 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 322, 86) NL pseudopotentials 0.40 Mb ( 161, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2735) G-vector shells 0.01 Mb ( 1319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 322, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.43 Mb ( 164, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 71.98731, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.5 total cpu time spent up to now is 14.1 secs total energy = -937.52544219 Ry Harris-Foulkes estimate = -937.57052240 Ry estimated scf accuracy < 0.09371807 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 19.4 secs total energy = -937.53882035 Ry Harris-Foulkes estimate = -937.54426676 Ry estimated scf accuracy < 0.00964238 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.1 total cpu time spent up to now is 25.6 secs total energy = -937.54097022 Ry Harris-Foulkes estimate = -937.54188818 Ry estimated scf accuracy < 0.00157399 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 3.0 total cpu time spent up to now is 31.4 secs total energy = -937.54139931 Ry Harris-Foulkes estimate = -937.54146205 Ry estimated scf accuracy < 0.00013985 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.4 total cpu time spent up to now is 36.9 secs total energy = -937.54142844 Ry Harris-Foulkes estimate = -937.54142831 Ry estimated scf accuracy < 0.00000069 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 43.2 secs total energy = -937.54142910 Ry Harris-Foulkes estimate = -937.54142909 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 47.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5823 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6755 -34.6755 -34.6737 -34.6737 -34.3908 -34.3908 -34.3870 -34.3870 -34.3840 -34.3840 -34.3836 -34.3836 -6.3825 -6.3825 -6.3691 -6.3691 -6.3586 -6.3586 -6.3272 -6.3272 -6.3186 -6.3186 -6.3173 -6.3173 -6.3171 -6.3171 -6.2991 -6.2991 -5.9884 -5.9884 -5.9427 -5.9427 -5.9082 -5.9082 -5.8573 -5.8573 -5.8417 -5.8417 -5.8193 -5.8193 -5.7857 -5.7857 -5.7684 -5.7684 -5.7656 -5.7656 -5.7596 -5.7596 -5.7435 -5.7435 -5.7329 -5.7329 -1.6209 -1.6209 0.5620 0.5620 2.7358 2.7358 8.2432 8.2432 8.3601 8.3601 9.1853 9.1853 9.9823 9.9823 10.0375 10.0375 10.0651 10.0651 10.1501 10.1501 10.2360 10.2360 10.4910 10.4910 11.5858 11.5858 11.6280 11.6280 12.3334 12.3334 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 0.0000 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 0.0000 k = 0.0000 0.0000 0.1555 ( 5858 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6752 -34.6752 -34.6740 -34.6740 -34.3903 -34.3903 -34.3876 -34.3876 -34.3840 -34.3840 -34.3837 -34.3837 -6.3807 -6.3807 -6.3712 -6.3712 -6.3545 -6.3545 -6.3338 -6.3338 -6.3167 -6.3167 -6.3145 -6.3145 -6.3142 -6.3142 -6.3016 -6.3016 -5.9861 -5.9861 -5.9588 -5.9588 -5.8887 -5.8887 -5.8530 -5.8530 -5.8461 -5.8461 -5.8271 -5.8271 -5.7798 -5.7798 -5.7675 -5.7675 -5.7660 -5.7660 -5.7624 -5.7624 -5.7441 -5.7441 -5.7366 -5.7366 -1.4365 -1.4365 -0.0629 -0.0629 3.7250 3.7250 7.9031 7.9031 8.4103 8.4103 8.5288 8.5288 9.3636 9.3636 9.5171 9.5171 9.6389 9.6389 10.3913 10.3913 10.4576 10.4576 10.7452 10.7452 11.7118 11.7118 11.7601 11.7601 11.8289 11.8289 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 0.0000-0.3110 ( 5900 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6747 -34.6747 -34.6747 -34.6747 -34.3890 -34.3890 -34.3890 -34.3890 -34.3839 -34.3839 -34.3839 -34.3839 -6.3760 -6.3760 -6.3760 -6.3760 -6.3447 -6.3447 -6.3447 -6.3447 -6.3138 -6.3138 -6.3138 -6.3138 -6.3080 -6.3080 -6.3080 -6.3080 -5.9768 -5.9768 -5.9768 -5.9768 -5.8623 -5.8623 -5.8623 -5.8623 -5.8415 -5.8415 -5.8415 -5.8415 -5.7700 -5.7700 -5.7700 -5.7700 -5.7664 -5.7664 -5.7664 -5.7664 -5.7426 -5.7426 -5.7426 -5.7426 -0.8943 -0.8943 -0.8943 -0.8943 5.6333 5.6333 5.6333 5.6333 8.8791 8.8791 8.8791 8.8791 9.0020 9.0020 9.0020 9.0020 9.8969 9.8969 9.8969 9.8969 10.9249 10.9249 10.9249 10.9249 10.9730 10.9730 10.9730 10.9730 12.3905 12.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 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 0.1650-0.0000 ( 5865 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6755 -34.6755 -34.6738 -34.6738 -34.3909 -34.3909 -34.3871 -34.3871 -34.3842 -34.3842 -34.3837 -34.3837 -6.3846 -6.3846 -6.3705 -6.3705 -6.3605 -6.3605 -6.3416 -6.3416 -6.3213 -6.3213 -6.3140 -6.3140 -6.3132 -6.3132 -6.2944 -6.2944 -5.9758 -5.9758 -5.9412 -5.9412 -5.9054 -5.9054 -5.8619 -5.8619 -5.8424 -5.8424 -5.8218 -5.8218 -5.8188 -5.8188 -5.7656 -5.7656 -5.7529 -5.7529 -5.7460 -5.7460 -5.7322 -5.7322 -5.7280 -5.7280 -1.4118 -1.4118 0.7626 0.7626 2.8856 2.8856 6.4001 6.4001 7.6354 7.6354 8.0938 8.0938 8.8600 8.8600 9.5158 9.5158 10.1229 10.1229 10.6589 10.6589 10.8863 10.8863 11.2090 11.2090 11.4406 11.4406 12.4573 12.4573 13.2336 13.2337 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 0.0003 0.0003 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 0.1650 0.1555 ( 5881 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6753 -34.6753 -34.6741 -34.6741 -34.3903 -34.3903 -34.3877 -34.3877 -34.3841 -34.3841 -34.3838 -34.3838 -6.3826 -6.3826 -6.3727 -6.3727 -6.3566 -6.3566 -6.3430 -6.3430 -6.3206 -6.3206 -6.3150 -6.3150 -6.3100 -6.3100 -6.2972 -6.2972 -5.9740 -5.9740 -5.9524 -5.9524 -5.8921 -5.8921 -5.8625 -5.8625 -5.8435 -5.8435 -5.8362 -5.8362 -5.7990 -5.7990 -5.7649 -5.7649 -5.7567 -5.7567 -5.7495 -5.7495 -5.7340 -5.7340 -5.7296 -5.7296 -1.2281 -1.2281 0.1396 0.1396 3.8490 3.8490 6.6011 6.6011 7.2834 7.2834 7.8099 7.8099 8.5909 8.5909 9.0307 9.0307 9.2185 9.2185 10.6453 10.6453 11.2421 11.2421 11.2740 11.2740 12.0173 12.0173 12.6619 12.6619 12.7357 12.7357 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 = 0.0000 0.1650-0.3110 ( 5886 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6747 -34.6747 -34.6747 -34.6747 -34.3890 -34.3890 -34.3890 -34.3890 -34.3840 -34.3840 -34.3840 -34.3840 -6.3777 -6.3777 -6.3777 -6.3777 -6.3487 -6.3487 -6.3487 -6.3487 -6.3177 -6.3177 -6.3177 -6.3177 -6.3036 -6.3036 -6.3036 -6.3036 -5.9666 -5.9666 -5.9666 -5.9666 -5.8728 -5.8728 -5.8728 -5.8728 -5.8429 -5.8429 -5.8429 -5.8429 -5.7766 -5.7766 -5.7766 -5.7766 -5.7566 -5.7566 -5.7566 -5.7566 -5.7330 -5.7330 -5.7330 -5.7330 -0.6880 -0.6880 -0.6880 -0.6880 5.6251 5.6251 5.6251 5.6251 7.2440 7.2440 7.2440 7.2440 8.3099 8.3099 8.3099 8.3099 9.8172 9.8172 9.8172 9.8172 11.8633 11.8633 11.8633 11.8633 11.9335 11.9335 11.9335 11.9335 13.6693 13.6694 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 ( 5863 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6756 -34.6756 -34.6739 -34.6739 -34.3909 -34.3909 -34.3872 -34.3872 -34.3843 -34.3843 -34.3838 -34.3838 -6.3860 -6.3860 -6.3724 -6.3724 -6.3636 -6.3636 -6.3563 -6.3563 -6.3341 -6.3341 -6.3115 -6.3115 -6.3065 -6.3065 -6.2932 -6.2932 -5.9487 -5.9487 -5.9417 -5.9417 -5.9012 -5.9012 -5.8703 -5.8703 -5.8549 -5.8549 -5.8364 -5.8364 -5.8231 -5.8231 -5.7581 -5.7581 -5.7451 -5.7451 -5.7333 -5.7333 -5.7260 -5.7260 -5.7042 -5.7042 -0.7916 -0.7916 1.3619 1.3619 2.9905 2.9905 4.7035 4.7035 5.9248 5.9248 6.8401 6.8401 7.7409 7.7409 8.7076 8.7076 9.0243 9.0243 10.2127 10.2127 11.5281 11.5281 11.5503 11.5503 11.6983 11.6983 13.4847 13.4847 13.9140 13.9145 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 0.9509 0.9509 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 0.1555 ( 5879 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6753 -34.6753 -34.6742 -34.6742 -34.3904 -34.3904 -34.3877 -34.3877 -34.3843 -34.3843 -34.3839 -34.3839 -6.3839 -6.3839 -6.3743 -6.3743 -6.3610 -6.3610 -6.3556 -6.3556 -6.3316 -6.3316 -6.3143 -6.3143 -6.3050 -6.3050 -6.2961 -6.2961 -5.9495 -5.9495 -5.9438 -5.9438 -5.8973 -5.8973 -5.8746 -5.8746 -5.8558 -5.8558 -5.8417 -5.8417 -5.8043 -5.8043 -5.7581 -5.7581 -5.7466 -5.7466 -5.7396 -5.7396 -5.7251 -5.7251 -5.7088 -5.7088 -0.6105 -0.6105 0.7355 0.7355 3.6297 3.6297 5.2182 5.2182 5.3472 5.3472 7.0173 7.0173 8.2105 8.2105 8.2588 8.2588 8.6660 8.6660 9.7089 9.7089 10.5031 10.5031 12.2271 12.2271 12.8884 12.8884 13.7126 13.7126 13.9791 13.9791 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 0.9976 0.9976 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 0.3299-0.3110 ( 5884 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6747 -34.6747 -34.6747 -34.6747 -34.3890 -34.3890 -34.3890 -34.3890 -34.3841 -34.3841 -34.3841 -34.3841 -6.3790 -6.3790 -6.3790 -6.3790 -6.3567 -6.3567 -6.3567 -6.3567 -6.3232 -6.3232 -6.3232 -6.3232 -6.3011 -6.3011 -6.3011 -6.3011 -5.9481 -5.9481 -5.9481 -5.9481 -5.8869 -5.8869 -5.8869 -5.8869 -5.8491 -5.8491 -5.8491 -5.8491 -5.7752 -5.7752 -5.7752 -5.7752 -5.7460 -5.7460 -5.7460 -5.7460 -5.7185 -5.7185 -5.7185 -5.7185 -0.0791 -0.0791 -0.0791 -0.0791 4.4658 4.4658 4.4658 4.4658 6.7572 6.7572 6.7572 6.7572 7.5251 7.5251 7.5251 7.5251 9.0030 9.0030 9.0030 9.0030 11.6702 11.6702 11.6702 11.6702 13.4606 13.4606 13.4606 13.4606 14.2328 14.2328 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 ( 5890 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6756 -34.6756 -34.6741 -34.6741 -34.3909 -34.3909 -34.3873 -34.3873 -34.3845 -34.3845 -34.3839 -34.3839 -6.3816 -6.3816 -6.3734 -6.3734 -6.3703 -6.3703 -6.3573 -6.3573 -6.3479 -6.3479 -6.3092 -6.3092 -6.3042 -6.3042 -6.2998 -6.2998 -5.9481 -5.9481 -5.9220 -5.9220 -5.9065 -5.9065 -5.8784 -5.8784 -5.8649 -5.8649 -5.8316 -5.8316 -5.8190 -5.8190 -5.7533 -5.7533 -5.7482 -5.7482 -5.7224 -5.7224 -5.7144 -5.7144 -5.6949 -5.6949 0.1618 0.1618 1.8955 1.8955 2.2912 2.2912 4.1675 4.1675 4.8475 4.8475 6.4076 6.4076 6.6669 6.6669 8.2403 8.2403 8.2676 8.2676 9.8398 9.8398 11.2335 11.2335 11.4075 11.4075 12.6104 12.6104 14.3152 14.3152 14.5075 14.5075 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 0.1555 ( 5901 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6754 -34.6754 -34.6743 -34.6743 -34.3904 -34.3904 -34.3878 -34.3878 -34.3844 -34.3844 -34.3840 -34.3840 -6.3803 -6.3803 -6.3737 -6.3737 -6.3681 -6.3681 -6.3577 -6.3577 -6.3432 -6.3432 -6.3150 -6.3150 -6.3032 -6.3032 -6.3007 -6.3007 -5.9480 -5.9480 -5.9318 -5.9318 -5.8973 -5.8973 -5.8780 -5.8780 -5.8625 -5.8625 -5.8418 -5.8418 -5.8024 -5.8024 -5.7614 -5.7614 -5.7379 -5.7379 -5.7252 -5.7252 -5.7184 -5.7184 -5.7014 -5.7014 0.3332 0.3332 1.5327 1.5327 2.3487 2.3487 3.6267 3.6267 5.6563 5.6563 6.5862 6.5862 7.4515 7.4515 7.8158 7.8158 8.4639 8.4639 8.9564 8.9564 10.7391 10.7391 12.1233 12.1233 12.1960 12.1960 12.7475 12.7475 15.7581 15.7581 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 0.4949-0.3110 ( 5892 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6748 -34.6748 -34.6748 -34.6748 -34.3891 -34.3891 -34.3891 -34.3891 -34.3842 -34.3842 -34.3842 -34.3842 -6.3769 -6.3769 -6.3769 -6.3769 -6.3619 -6.3619 -6.3619 -6.3619 -6.3293 -6.3293 -6.3293 -6.3293 -6.3018 -6.3018 -6.3018 -6.3018 -5.9433 -5.9433 -5.9433 -5.9433 -5.8847 -5.8847 -5.8847 -5.8847 -5.8535 -5.8535 -5.8535 -5.8535 -5.7777 -5.7777 -5.7777 -5.7777 -5.7295 -5.7295 -5.7295 -5.7295 -5.7153 -5.7153 -5.7153 -5.7153 0.8281 0.8281 0.8281 0.8281 2.8492 2.8492 2.8492 2.8492 7.0916 7.0916 7.0916 7.0916 7.2396 7.2396 7.2396 7.2396 8.7456 8.7456 8.7456 8.7456 10.1855 10.1855 10.1855 10.1855 13.8822 13.8822 13.8822 13.8822 14.5263 14.5263 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 0.5429 0.5429 0.5429 0.5429 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 ( 5888 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6756 -34.6756 -34.6739 -34.6739 -34.3909 -34.3909 -34.3872 -34.3872 -34.3843 -34.3843 -34.3838 -34.3838 -6.3866 -6.3866 -6.3734 -6.3734 -6.3621 -6.3621 -6.3541 -6.3541 -6.3307 -6.3307 -6.3099 -6.3099 -6.3082 -6.3082 -6.2917 -6.2917 -5.9561 -5.9561 -5.9405 -5.9405 -5.9015 -5.9015 -5.8715 -5.8715 -5.8467 -5.8467 -5.8359 -5.8359 -5.8223 -5.8223 -5.7683 -5.7683 -5.7474 -5.7474 -5.7337 -5.7337 -5.7246 -5.7246 -5.7088 -5.7088 -0.9965 -0.9965 1.1634 1.1634 3.0625 3.0625 5.2857 5.2857 6.1029 6.1029 6.6862 6.6862 8.1278 8.1278 8.8709 8.8709 10.1191 10.1191 10.5185 10.5185 11.0938 11.0938 11.2249 11.2249 12.3149 12.3149 12.6432 12.6432 12.8776 12.8776 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 0.0001 0.0001 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 0.1555 ( 5881 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6753 -34.6753 -34.6742 -34.6742 -34.3903 -34.3903 -34.3877 -34.3877 -34.3842 -34.3842 -34.3839 -34.3839 -6.3846 -6.3846 -6.3753 -6.3753 -6.3592 -6.3592 -6.3532 -6.3532 -6.3293 -6.3293 -6.3129 -6.3129 -6.3059 -6.3059 -6.2941 -6.2941 -5.9560 -5.9560 -5.9441 -5.9441 -5.8973 -5.8973 -5.8739 -5.8739 -5.8516 -5.8516 -5.8379 -5.8379 -5.8051 -5.8051 -5.7686 -5.7686 -5.7473 -5.7473 -5.7408 -5.7408 -5.7253 -5.7253 -5.7116 -5.7116 -0.8144 -0.8144 0.5401 0.5401 3.8875 3.8875 5.6235 5.6235 6.0005 6.0005 6.3769 6.3769 7.6109 7.6109 8.7180 8.7180 9.9876 9.9876 10.4753 10.4753 11.2690 11.2690 11.5069 11.5069 11.9561 11.9561 12.0750 12.0750 14.2818 14.2818 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 0.9006 0.9006 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 0.2474-0.3110 ( 5894 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6747 -34.6747 -34.6747 -34.6747 -34.3891 -34.3891 -34.3890 -34.3890 -34.3841 -34.3841 -34.3841 -34.3841 -6.3802 -6.3802 -6.3796 -6.3796 -6.3551 -6.3551 -6.3537 -6.3537 -6.3248 -6.3248 -6.3191 -6.3191 -6.3022 -6.3022 -6.2979 -6.2979 -5.9554 -5.9554 -5.9480 -5.9480 -5.8921 -5.8921 -5.8783 -5.8783 -5.8529 -5.8529 -5.8390 -5.8390 -5.7824 -5.7824 -5.7758 -5.7758 -5.7543 -5.7543 -5.7426 -5.7426 -5.7262 -5.7262 -5.7149 -5.7149 -0.2795 -0.2795 -0.2795 -0.2795 5.0593 5.0593 5.0644 5.0644 6.7484 6.7484 6.7764 6.7764 6.9318 6.9318 6.9523 6.9523 10.8021 10.8021 10.8108 10.8108 11.1400 11.1400 11.1581 11.1581 12.5681 12.5681 12.5738 12.5738 13.4459 13.4478 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 ( 5882 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6756 -34.6756 -34.6740 -34.6740 -34.3909 -34.3909 -34.3872 -34.3872 -34.3844 -34.3844 -34.3839 -34.3839 -6.3887 -6.3887 -6.3785 -6.3785 -6.3682 -6.3682 -6.3560 -6.3560 -6.3421 -6.3421 -6.3082 -6.3082 -6.3022 -6.3022 -6.2932 -6.2932 -5.9456 -5.9456 -5.9278 -5.9278 -5.9039 -5.9039 -5.8751 -5.8751 -5.8653 -5.8653 -5.8314 -5.8314 -5.8216 -5.8216 -5.7727 -5.7727 -5.7481 -5.7481 -5.7270 -5.7270 -5.7059 -5.7059 -5.6898 -5.6898 -0.1908 -0.1908 1.9496 1.9496 2.5571 2.5571 4.6781 4.6781 4.9820 4.9820 5.3457 5.3457 7.1806 7.1806 7.5475 7.5475 9.6927 9.6927 10.0213 10.0213 11.5510 11.5510 12.3873 12.3873 12.4689 12.4689 13.4479 13.4479 14.6438 14.6541 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 0.1555 ( 5905 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6754 -34.6754 -34.6743 -34.6743 -34.3904 -34.3904 -34.3878 -34.3878 -34.3844 -34.3844 -34.3840 -34.3840 -6.3874 -6.3874 -6.3801 -6.3801 -6.3650 -6.3650 -6.3539 -6.3539 -6.3405 -6.3405 -6.3136 -6.3136 -6.3014 -6.3014 -6.2936 -6.2936 -5.9480 -5.9480 -5.9284 -5.9284 -5.9025 -5.9025 -5.8802 -5.8802 -5.8589 -5.8589 -5.8375 -5.8375 -5.8075 -5.8075 -5.7732 -5.7732 -5.7457 -5.7457 -5.7337 -5.7337 -5.7068 -5.7068 -5.6943 -5.6943 -0.0140 -0.0140 1.2924 1.2924 2.9923 2.9923 4.4168 4.4168 5.1817 5.1817 5.8220 5.8220 6.6508 6.6508 8.2382 8.2382 9.7532 9.7532 10.3422 10.3422 10.7456 10.7456 11.3986 11.3986 12.9221 12.9221 13.0925 13.0925 14.0280 14.0280 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 0.4124-0.3110 ( 5908 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6748 -34.6748 -34.6748 -34.6748 -34.3891 -34.3891 -34.3891 -34.3891 -34.3842 -34.3842 -34.3842 -34.3842 -6.3845 -6.3845 -6.3831 -6.3831 -6.3606 -6.3606 -6.3545 -6.3545 -6.3327 -6.3327 -6.3237 -6.3237 -6.3003 -6.3003 -6.2941 -6.2941 -5.9501 -5.9501 -5.9296 -5.9296 -5.8999 -5.8999 -5.8845 -5.8845 -5.8489 -5.8489 -5.8468 -5.8468 -5.7903 -5.7903 -5.7775 -5.7775 -5.7424 -5.7424 -5.7424 -5.7424 -5.7070 -5.7070 -5.6996 -5.6996 0.5028 0.5028 0.5033 0.5033 3.6192 3.6192 3.6239 3.6239 5.8456 5.8456 5.8493 5.8493 7.3728 7.3728 7.3814 7.3814 10.1479 10.1479 10.1505 10.1505 11.1297 11.1297 11.1310 11.1310 12.4697 12.4697 12.4903 12.4903 13.6012 13.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5924 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6757 -34.6757 -34.6741 -34.6741 -34.3909 -34.3909 -34.3873 -34.3873 -34.3846 -34.3846 -34.3840 -34.3840 -6.3903 -6.3903 -6.3817 -6.3817 -6.3693 -6.3693 -6.3561 -6.3561 -6.3451 -6.3451 -6.3093 -6.3093 -6.2986 -6.2986 -6.2965 -6.2965 -5.9475 -5.9475 -5.9159 -5.9159 -5.9075 -5.9075 -5.8795 -5.8795 -5.8644 -5.8644 -5.8303 -5.8303 -5.8213 -5.8213 -5.7761 -5.7761 -5.7491 -5.7491 -5.7242 -5.7242 -5.6968 -5.6968 -5.6830 -5.6830 0.6379 0.6379 1.5705 1.5705 2.7603 2.7603 3.8077 3.8077 4.5926 4.5926 5.7614 5.7614 6.4816 6.4816 6.9061 6.9061 9.5067 9.5067 9.7340 9.7340 11.4524 11.4524 13.0937 13.0937 13.1668 13.1668 13.9402 13.9402 15.2826 15.2826 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 0.1555 ( 5893 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6754 -34.6754 -34.6743 -34.6743 -34.3904 -34.3904 -34.3878 -34.3878 -34.3844 -34.3844 -34.3841 -34.3841 -6.3894 -6.3894 -6.3828 -6.3828 -6.3659 -6.3659 -6.3517 -6.3517 -6.3451 -6.3451 -6.3156 -6.3156 -6.2995 -6.2995 -6.2946 -6.2946 -5.9493 -5.9493 -5.9250 -5.9250 -5.8976 -5.8976 -5.8804 -5.8804 -5.8611 -5.8611 -5.8368 -5.8368 -5.8086 -5.8086 -5.7773 -5.7773 -5.7460 -5.7460 -5.7295 -5.7295 -5.6981 -5.6981 -5.6878 -5.6878 0.7980 0.7980 1.6020 1.6020 2.4105 2.4105 3.2913 3.2913 4.9401 4.9401 6.3665 6.3665 6.4371 6.4371 7.3240 7.3240 9.9030 9.9030 10.0006 10.0006 10.7968 10.7968 11.6595 11.6595 11.8559 11.8559 14.3190 14.3190 14.5444 14.5444 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 0.5774-0.3110 ( 5900 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6749 -34.6749 -34.6748 -34.6748 -34.3891 -34.3891 -34.3891 -34.3891 -34.3843 -34.3843 -34.3843 -34.3843 -6.3877 -6.3877 -6.3847 -6.3847 -6.3613 -6.3613 -6.3520 -6.3520 -6.3369 -6.3369 -6.3267 -6.3267 -6.2998 -6.2998 -6.2936 -6.2936 -5.9510 -5.9510 -5.9305 -5.9305 -5.8867 -5.8867 -5.8859 -5.8859 -5.8573 -5.8573 -5.8417 -5.8417 -5.7945 -5.7945 -5.7816 -5.7816 -5.7423 -5.7423 -5.7362 -5.7362 -5.6987 -5.6987 -5.6937 -5.6937 1.2353 1.2353 1.2376 1.2376 2.5691 2.5691 2.5750 2.5750 5.5625 5.5625 5.5648 5.5648 7.8991 7.8991 7.9183 7.9183 9.5499 9.5499 9.5662 9.5662 10.6412 10.6412 10.6434 10.6434 12.3345 12.3345 12.3510 12.3510 15.6251 15.6252 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 ( 5902 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6757 -34.6757 -34.6740 -34.6740 -34.3909 -34.3909 -34.3872 -34.3872 -34.3845 -34.3845 -34.3840 -34.3840 -6.3981 -6.3981 -6.3889 -6.3889 -6.3664 -6.3664 -6.3579 -6.3579 -6.3393 -6.3393 -6.3109 -6.3109 -6.2964 -6.2964 -6.2882 -6.2882 -5.9463 -5.9463 -5.9166 -5.9166 -5.9036 -5.9036 -5.8770 -5.8770 -5.8638 -5.8638 -5.8336 -5.8336 -5.8189 -5.8189 -5.7976 -5.7976 -5.7491 -5.7491 -5.7271 -5.7271 -5.6861 -5.6861 -5.6735 -5.6735 0.7258 0.7258 1.8305 1.8305 2.8671 2.8671 3.8279 3.8279 4.0617 4.0617 5.7006 5.7006 5.9493 5.9493 6.7869 6.7869 8.5322 8.5322 12.2490 12.2490 12.3925 12.3925 12.9162 12.9162 13.9137 13.9137 14.2316 14.2316 14.5444 14.5445 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 = 0.2857 0.4949 0.1555 ( 5897 PWs) bands (ev): -67.7335 -67.7335 -67.7333 -67.7333 -34.6754 -34.6754 -34.6743 -34.6743 -34.3903 -34.3903 -34.3878 -34.3878 -34.3845 -34.3845 -34.3841 -34.3841 -6.3970 -6.3970 -6.3901 -6.3901 -6.3632 -6.3632 -6.3522 -6.3522 -6.3409 -6.3409 -6.3169 -6.3169 -6.2958 -6.2958 -6.2878 -6.2878 -5.9501 -5.9501 -5.9176 -5.9176 -5.8999 -5.8999 -5.8818 -5.8818 -5.8595 -5.8595 -5.8304 -5.8304 -5.8149 -5.8149 -5.7958 -5.7958 -5.7484 -5.7484 -5.7328 -5.7328 -5.6869 -5.6869 -5.6775 -5.6775 0.8867 0.8867 1.7816 1.7816 2.6277 2.6277 3.5513 3.5513 4.0439 4.0439 5.3911 5.3911 6.5101 6.5101 7.5762 7.5762 9.4306 9.4306 10.9375 10.9375 11.9917 11.9917 12.5435 12.5435 12.6270 12.6270 13.5032 13.5032 13.9266 13.9266 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 0.4949-0.3110 ( 5912 PWs) bands (ev): -67.7334 -67.7334 -67.7334 -67.7334 -34.6749 -34.6749 -34.6749 -34.6749 -34.3891 -34.3891 -34.3891 -34.3891 -34.3843 -34.3843 -34.3843 -34.3843 -6.3952 -6.3952 -6.3923 -6.3923 -6.3590 -6.3590 -6.3469 -6.3469 -6.3395 -6.3395 -6.3268 -6.3268 -6.2949 -6.2949 -6.2878 -6.2878 -5.9537 -5.9537 -5.9187 -5.9187 -5.8942 -5.8942 -5.8874 -5.8874 -5.8561 -5.8561 -5.8304 -5.8304 -5.8068 -5.8068 -5.7940 -5.7940 -5.7479 -5.7479 -5.7395 -5.7395 -5.6874 -5.6874 -5.6819 -5.6819 1.3283 1.3283 1.3319 1.3319 2.8619 2.8619 2.8745 2.8745 4.5814 4.5814 4.5902 4.5902 8.0487 8.0487 8.0670 8.0670 10.0170 10.0170 10.0192 10.0192 11.2902 11.2902 11.3161 11.3161 12.8910 12.8910 12.9236 12.9236 13.3019 13.3019 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 8.7480 ev ! total energy = -937.54142910 Ry Harris-Foulkes estimate = -937.54142910 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -588.03896978 Ry hartree contribution = 348.76413061 Ry xc contribution = -209.19992685 Ry ewald contribution = -489.06652467 Ry smearing contrib. (-TS) = -0.00013841 Ry convergence has been achieved in 7 iterations Writing output data file MgGa2.save init_run : 1.67s CPU 1.82s WALL ( 1 calls) electrons : 43.93s CPU 44.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.51s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 37.42s CPU 37.97s WALL ( 8 calls) sum_band : 5.90s CPU 5.96s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.54s CPU 0.59s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 408 calls) cegterg : 36.04s CPU 36.50s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.93s WALL ( 192 calls) addusdens : 0.36s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 22.34s CPU 22.76s WALL ( 848 calls) s_psi : 1.49s CPU 1.46s WALL ( 848 calls) g_psi : 0.06s CPU 0.05s WALL ( 632 calls) cdiaghg : 8.97s CPU 9.12s WALL ( 800 calls) cegterg:over : 1.55s CPU 1.55s WALL ( 632 calls) cegterg:upda : 1.30s CPU 1.17s WALL ( 632 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 192 calls) cdiaghg:chol : 0.50s CPU 0.53s WALL ( 800 calls) cdiaghg:inve : 0.37s CPU 0.37s WALL ( 800 calls) cdiaghg:para : 0.66s CPU 0.66s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 18.95s CPU 19.35s WALL ( 848 calls) h_psi:vnl : 3.33s CPU 3.30s WALL ( 848 calls) add_vuspsi : 1.69s CPU 1.72s WALL ( 848 calls) General routines calbec : 2.22s CPU 2.15s WALL ( 1040 calls) fft : 0.08s CPU 0.10s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 20.87s CPU 21.36s WALL ( 209636 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 6.66s CPU 7.04s WALL ( 209942 calls) PWSCF : 48.92s CPU 50.90s WALL This run was terminated on: 18:27:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=