Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:57 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 23 13 4 551 249 44 Max 24 14 5 554 264 49 Sum 847 499 163 19889 9261 1653 bravais-lattice index = 14 lattice parameter (alat) = 5.7070 a.u. unit-cell volume = 162.5702 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 5.706972 celldm(2)= 1.000000 celldm(3)= 1.009934 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 1.009934 ) 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 0.990164 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1237705), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2475410), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3713115), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.4950820), wk = 0.0015432 k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1283001 0.1237705), wk = 0.0185185 k( 8) = ( 0.0000000 0.1283001 0.2475410), wk = 0.0185185 k( 9) = ( 0.0000000 0.1283001 0.3713115), wk = 0.0185185 k( 10) = ( 0.0000000 0.1283001 -0.4950820), wk = 0.0092593 k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2566001 0.1237705), wk = 0.0185185 k( 13) = ( 0.0000000 0.2566001 0.2475410), wk = 0.0185185 k( 14) = ( 0.0000000 0.2566001 0.3713115), wk = 0.0185185 k( 15) = ( 0.0000000 0.2566001 -0.4950820), wk = 0.0092593 k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3849002 0.1237705), wk = 0.0185185 k( 18) = ( 0.0000000 0.3849002 0.2475410), wk = 0.0185185 k( 19) = ( 0.0000000 0.3849002 0.3713115), wk = 0.0185185 k( 20) = ( 0.0000000 0.3849002 -0.4950820), wk = 0.0092593 k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.5132002 0.1237705), wk = 0.0185185 k( 23) = ( 0.0000000 0.5132002 0.2475410), wk = 0.0185185 k( 24) = ( 0.0000000 0.5132002 0.3713115), wk = 0.0185185 k( 25) = ( 0.0000000 0.5132002 -0.4950820), wk = 0.0092593 k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1924501 0.1237705), wk = 0.0185185 k( 28) = ( 0.1111111 0.1924501 0.2475410), wk = 0.0185185 k( 29) = ( 0.1111111 0.1924501 0.3713115), wk = 0.0185185 k( 30) = ( 0.1111111 0.1924501 -0.4950820), wk = 0.0092593 k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.3207501 0.1237705), wk = 0.0370370 k( 33) = ( 0.1111111 0.3207501 0.2475410), wk = 0.0370370 k( 34) = ( 0.1111111 0.3207501 0.3713115), wk = 0.0370370 k( 35) = ( 0.1111111 0.3207501 -0.4950820), wk = 0.0185185 k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.4490502 0.1237705), wk = 0.0370370 k( 38) = ( 0.1111111 0.4490502 0.2475410), wk = 0.0370370 k( 39) = ( 0.1111111 0.4490502 0.3713115), wk = 0.0370370 k( 40) = ( 0.1111111 0.4490502 -0.4950820), wk = 0.0185185 k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.5773503 0.1237705), wk = 0.0185185 k( 43) = ( 0.1111111 0.5773503 0.2475410), wk = 0.0185185 k( 44) = ( 0.1111111 0.5773503 0.3713115), wk = 0.0185185 k( 45) = ( 0.1111111 0.5773503 -0.4950820), wk = 0.0092593 k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.3849002 0.1237705), wk = 0.0185185 k( 48) = ( 0.2222222 0.3849002 0.2475410), wk = 0.0185185 k( 49) = ( 0.2222222 0.3849002 0.3713115), wk = 0.0185185 k( 50) = ( 0.2222222 0.3849002 -0.4950820), wk = 0.0092593 k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.5132002 0.1237705), wk = 0.0370370 k( 53) = ( 0.2222222 0.5132002 0.2475410), wk = 0.0370370 k( 54) = ( 0.2222222 0.5132002 0.3713115), wk = 0.0370370 k( 55) = ( 0.2222222 0.5132002 -0.4950820), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.5773503 0.1237705), wk = 0.0061728 k( 58) = ( 0.3333333 0.5773503 0.2475410), wk = 0.0061728 k( 59) = ( 0.3333333 0.5773503 0.3713115), wk = 0.0061728 k( 60) = ( 0.3333333 0.5773503 -0.4950820), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0185185 k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0185185 k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0092593 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0185185 k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0185185 k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0185185 k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0185185 k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0185185 k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0092593 k( 26) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0185185 k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0185185 k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0185185 k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0370370 k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0370370 k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0185185 k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0370370 k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0370370 k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0185185 k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0185185 k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0185185 k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0185185 k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0092593 k( 46) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0185185 k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0185185 k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0185185 k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0092593 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0370370 k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0370370 k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0185185 k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728 k( 58) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728 k( 59) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864 Dense grid: 19889 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9261 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 28) NL pseudopotentials 0.03 Mb ( 36, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 553) G-vector shells 0.00 Mb ( 244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 72, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 19.99887, renormalised to 20.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 17.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 3.5 secs total energy = -170.62530367 Ry Harris-Foulkes estimate = -171.03410322 Ry estimated scf accuracy < 0.52313878 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.7 total cpu time spent up to now is 5.2 secs total energy = -170.72048871 Ry Harris-Foulkes estimate = -171.10538835 Ry estimated scf accuracy < 0.82758498 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.5 secs total energy = -170.89205149 Ry Harris-Foulkes estimate = -170.89229661 Ry estimated scf accuracy < 0.00192388 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-06, avg # of iterations = 3.9 total cpu time spent up to now is 8.7 secs total energy = -170.89291634 Ry Harris-Foulkes estimate = -170.89289374 Ry estimated scf accuracy < 0.00007167 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 2.5 total cpu time spent up to now is 10.1 secs total energy = -170.89292539 Ry Harris-Foulkes estimate = -170.89292674 Ry estimated scf accuracy < 0.00000459 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -170.89292621 Ry Harris-Foulkes estimate = -170.89292624 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 2.2 total cpu time spent up to now is 12.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1177 PWs) bands (ev): -52.0890 -52.0890 -23.4687 -23.4687 -13.8001 -13.8001 -13.5844 -13.5844 6.0873 6.0873 16.4894 16.4894 16.7045 16.7045 16.7084 16.7084 19.0684 19.0684 23.1362 23.1362 23.4792 23.4792 26.0857 26.0857 26.0990 26.0990 26.4762 26.4762 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 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 0.1238 ( 1165 PWs) bands (ev): -52.0864 -52.0864 -23.4786 -23.4786 -13.8545 -13.8545 -13.5767 -13.5767 6.4120 6.4120 15.9492 15.9492 16.7092 16.7092 16.9299 16.9299 19.6498 19.6498 21.9573 21.9573 22.2403 22.2403 25.3278 25.3278 25.7430 25.7430 26.4196 26.4196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2475 ( 1142 PWs) bands (ev): -52.0802 -52.0802 -23.5027 -23.5027 -13.9818 -13.9818 -13.5580 -13.5580 7.3163 7.3163 14.3622 14.3622 17.3628 17.3628 17.5890 17.5890 20.3013 20.3013 20.6756 20.6756 21.1620 21.1620 23.6200 23.6200 23.9750 23.9750 26.2867 26.2867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3713 ( 1130 PWs) bands (ev): -52.0740 -52.0740 -23.5272 -23.5272 -14.1042 -14.1042 -13.5393 -13.5393 8.6090 8.6090 12.5857 12.5857 18.4258 18.4258 18.6629 18.6629 19.4077 19.4077 19.6605 19.6605 21.6975 21.6975 22.0144 22.0144 22.7747 22.7747 26.1586 26.1586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 k = 0.0000 0.0000-0.4951 ( 1142 PWs) bands (ev): -52.0715 -52.0715 -23.5376 -23.5376 -14.1536 -14.1536 -13.5316 -13.5316 9.6174 9.6174 11.4091 11.4091 19.0788 19.0788 19.2300 19.2300 19.8511 19.8511 19.8543 19.8543 20.0361 20.0361 20.5021 20.5021 23.7312 23.7312 26.1068 26.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1151 PWs) bands (ev): -52.0846 -52.0846 -23.4827 -23.4827 -13.8127 -13.8127 -13.6401 -13.6401 6.3780 6.3780 15.9954 15.9954 16.7489 16.7489 16.8770 16.8770 18.5301 18.5301 23.1417 23.1417 24.0730 24.0730 24.2863 24.2863 24.8336 24.8336 27.4371 27.4371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1238 ( 1147 PWs) bands (ev): -52.0821 -52.0821 -23.4924 -23.4924 -13.8657 -13.8657 -13.6326 -13.6326 6.6921 6.6921 16.0590 16.0590 16.2006 16.2006 16.9072 16.9072 18.9416 18.9416 21.8689 21.8689 22.7056 22.7056 25.1106 25.1106 25.6105 25.6105 27.4600 27.4600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2475 ( 1144 PWs) bands (ev): -52.0759 -52.0759 -23.5160 -23.5160 -13.9907 -13.9907 -13.6136 -13.6136 7.5590 7.5590 14.5162 14.5162 16.6376 16.6376 17.2990 17.2990 19.4312 19.4312 20.5932 20.5932 22.0037 22.0037 24.0255 24.0255 24.5787 24.5787 27.4580 27.4580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3713 ( 1147 PWs) bands (ev): -52.0697 -52.0697 -23.5401 -23.5401 -14.1112 -14.1112 -13.5941 -13.5941 8.7637 8.7637 12.8372 12.8372 17.2078 17.2078 17.6077 17.6077 19.3452 19.3452 20.2465 20.2465 22.0851 22.0851 22.8363 22.8363 23.3321 23.3321 27.3692 27.3692 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4951 ( 1138 PWs) bands (ev): -52.0672 -52.0672 -23.5501 -23.5501 -14.1597 -14.1597 -13.5860 -13.5860 9.6155 9.6155 11.8264 11.8264 17.4703 17.4703 17.6387 17.6387 19.3654 19.3654 20.6443 20.6443 21.4852 21.4852 21.7937 21.7937 23.8751 23.8751 27.3315 27.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1148 PWs) bands (ev): -52.0736 -52.0736 -23.5189 -23.5189 -13.8878 -13.8878 -13.7335 -13.7335 7.1923 7.1923 14.7123 14.7123 17.0135 17.0135 17.1484 17.1484 17.6134 17.6134 22.8301 22.8301 22.9992 22.9992 23.9964 23.9964 25.1675 25.1675 28.7619 28.7619 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 0.9957 0.9957 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1238 ( 1146 PWs) bands (ev): -52.0711 -52.0711 -23.5280 -23.5280 -13.9229 -13.9229 -13.7408 -13.7408 7.4729 7.4729 14.7163 14.7163 16.4490 16.4490 16.9712 16.9712 17.9562 17.9562 21.8084 21.8084 22.7092 22.7092 25.1435 25.1435 25.8229 25.8229 27.6769 27.6769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2475 ( 1146 PWs) bands (ev): -52.0650 -52.0650 -23.5502 -23.5502 -14.0267 -14.0267 -13.7359 -13.7359 8.2167 8.2167 14.3886 14.3886 15.6888 15.6888 16.7248 16.7248 18.3198 18.3198 21.1816 21.1816 22.1849 22.1849 25.5766 25.5766 26.0131 26.0131 28.0381 28.0381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3713 ( 1145 PWs) bands (ev): -52.0588 -52.0588 -23.5727 -23.5727 -14.1369 -14.1369 -13.7200 -13.7200 9.1341 9.1341 13.4608 13.4608 15.6425 15.6425 16.3735 16.3735 18.2401 18.2401 21.3550 21.3550 22.5953 22.5953 24.6264 24.6264 25.0067 25.0067 29.4440 29.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4951 ( 1144 PWs) bands (ev): -52.0563 -52.0563 -23.5822 -23.5822 -14.1823 -14.1823 -13.7123 -13.7123 9.6304 9.6304 12.9372 12.9372 15.6951 15.6951 16.2095 16.2095 18.0931 18.0931 21.6678 21.6678 23.1705 23.1705 24.0484 24.0484 24.4213 24.4213 29.5731 29.5731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1148 PWs) bands (ev): -52.0611 -52.0611 -23.5604 -23.5604 -14.0391 -14.0391 -13.7655 -13.7655 8.3808 8.3808 13.2463 13.2463 16.8739 16.8739 16.9470 16.9470 17.2504 17.2504 22.5081 22.5081 23.2607 23.2607 24.0049 24.0049 24.9152 24.9152 29.0565 29.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1238 ( 1150 PWs) bands (ev): -52.0586 -52.0586 -23.5689 -23.5689 -14.0518 -14.0518 -13.7920 -13.7920 8.6105 8.6105 13.1314 13.1314 16.6373 16.6373 16.8953 16.8953 17.1581 17.1581 22.3287 22.3287 23.0142 23.0142 24.7859 24.7859 25.2098 25.2098 29.3339 29.3339 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2475 ( 1152 PWs) bands (ev): -52.0525 -52.0525 -23.5895 -23.5895 -14.1077 -14.1077 -13.8273 -13.8273 9.1373 9.1373 12.9948 12.9948 16.0744 16.0744 16.2778 16.2778 17.3892 17.3892 22.3760 22.3760 22.5840 22.5840 26.0565 26.0565 26.6541 26.6541 27.8955 27.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3713 ( 1149 PWs) bands (ev): -52.0464 -52.0464 -23.6104 -23.6104 -14.1898 -14.1898 -13.8320 -13.8320 9.5622 9.5622 13.3185 13.3185 15.4107 15.4107 15.4994 15.4994 17.3987 17.3987 22.8991 22.8991 23.1462 23.1462 26.2272 26.2272 26.7163 26.7163 28.5242 28.5242 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 0.5909 0.5909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4951 ( 1158 PWs) bands (ev): -52.0439 -52.0439 -23.6193 -23.6193 -14.2276 -14.2276 -13.8290 -13.8290 9.6833 9.6833 14.1211 14.1211 14.4317 14.4317 15.2449 15.2449 17.3720 17.3720 23.2263 23.2263 24.4769 24.4769 24.8360 24.8360 26.5958 26.5958 29.9409 29.9409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1152 PWs) bands (ev): -52.0529 -52.0529 -23.5879 -23.5879 -14.1459 -14.1459 -13.7741 -13.7741 9.6748 9.6748 11.8594 11.8594 16.4810 16.4810 16.5743 16.5743 17.3078 17.3078 22.3055 22.3055 24.2258 24.2258 24.3855 24.3855 24.9122 24.9122 28.7794 28.7794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1238 ( 1146 PWs) bands (ev): -52.0504 -52.0504 -23.5958 -23.5958 -14.1519 -14.1519 -13.8051 -13.8051 9.9115 9.9115 11.6384 11.6384 16.5891 16.5891 16.6855 16.6855 16.8481 16.8481 23.0201 23.0201 23.3257 23.3257 24.5016 24.5016 25.5699 25.5699 29.0261 29.0261 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2475 ( 1150 PWs) bands (ev): -52.0444 -52.0444 -23.6154 -23.6154 -14.1844 -14.1844 -13.8589 -13.8589 10.1750 10.1750 11.6292 11.6292 15.7554 15.7554 16.5389 16.5389 17.2097 17.2097 22.5928 22.5928 24.0721 24.0721 25.4904 25.4904 26.3130 26.3130 28.8867 28.8867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3713 ( 1159 PWs) bands (ev): -52.0383 -52.0383 -23.6354 -23.6354 -14.2431 -14.2431 -13.8824 -13.8824 9.9074 9.9074 12.6000 12.6000 15.0197 15.0197 15.7313 15.7313 17.5322 17.5322 23.3950 23.3950 24.5500 24.5500 26.6272 26.6272 27.2323 27.2323 28.5496 28.5496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4951 ( 1174 PWs) bands (ev): -52.0359 -52.0359 -23.6438 -23.6438 -14.2733 -14.2733 -13.8852 -13.8852 9.7465 9.7465 13.5287 13.5287 14.7205 14.7205 14.8669 14.8669 17.6463 17.6463 24.7027 24.7027 24.9525 24.9525 25.8128 25.8128 28.1690 28.1690 28.4065 28.4065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1153 PWs) bands (ev): -52.0770 -52.0770 -23.5079 -23.5079 -13.8530 -13.8530 -13.7183 -13.7183 6.9319 6.9319 15.1649 15.1649 16.6127 16.6127 17.3445 17.3445 17.8732 17.8732 22.6912 22.6912 23.3214 23.3214 23.9723 23.9723 25.3326 25.3326 28.8791 28.8791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1238 ( 1145 PWs) bands (ev): -52.0744 -52.0744 -23.5171 -23.5171 -13.8968 -13.8968 -13.7178 -13.7178 7.2235 7.2235 15.2805 15.2805 16.2576 16.2576 16.6699 16.6699 18.6677 18.6677 21.0228 21.0228 23.5244 23.5244 24.8181 24.8181 25.9278 25.9278 28.1081 28.1081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2475 ( 1151 PWs) bands (ev): -52.0683 -52.0683 -23.5398 -23.5398 -14.0115 -14.0115 -13.7042 -13.7042 8.0092 8.0092 14.7350 14.7350 15.5781 15.5781 16.7447 16.7447 19.3876 19.3876 19.8662 19.8662 22.9910 22.9910 24.4381 24.4381 25.9905 25.9905 28.8110 28.8110 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3713 ( 1151 PWs) bands (ev): -52.0622 -52.0622 -23.5628 -23.5628 -14.1265 -14.1265 -13.6855 -13.6855 9.0250 9.0250 13.3196 13.3196 15.8882 15.8882 16.7202 16.7202 18.6244 18.6244 20.8283 20.8283 23.0808 23.0808 23.3577 23.3577 24.8307 24.8307 28.9883 28.9883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.4951 ( 1152 PWs) bands (ev): -52.0596 -52.0596 -23.5724 -23.5724 -14.1733 -14.1733 -13.6772 -13.6772 9.6263 9.6263 12.6007 12.6007 16.0112 16.0112 16.6728 16.6728 18.3914 18.3914 21.3465 21.3465 22.7577 22.7577 23.5129 23.5129 24.1753 24.1753 28.9973 28.9973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1150 PWs) bands (ev): -52.0652 -52.0652 -23.5467 -23.5467 -13.9717 -13.9717 -13.7752 -13.7752 7.9447 7.9447 13.9619 13.9619 16.1239 16.1239 17.1919 17.1919 18.0394 18.0394 21.8804 21.8804 22.4857 22.4857 24.2119 24.2119 26.4296 26.4296 29.0524 29.0525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1238 ( 1151 PWs) bands (ev): -52.0627 -52.0627 -23.5554 -23.5554 -13.9894 -13.9894 -13.7978 -13.7978 8.1898 8.1898 13.9586 13.9586 15.8694 15.8694 16.6675 16.6675 18.5664 18.5664 20.6071 20.6071 23.9228 23.9228 24.5951 24.5951 26.2463 26.2463 28.3175 28.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2475 ( 1150 PWs) bands (ev): -52.0566 -52.0566 -23.5765 -23.5765 -14.0639 -14.0639 -13.8169 -13.8169 8.7976 8.7976 13.8973 13.8973 15.1703 15.1703 16.3818 16.3818 18.2097 18.2097 20.8589 20.8589 23.6445 23.6445 25.5741 25.5741 27.1559 27.1559 27.8050 27.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3713 ( 1150 PWs) bands (ev): -52.0505 -52.0505 -23.5979 -23.5979 -14.1606 -14.1606 -13.8093 -13.8093 9.4257 9.4257 13.8238 13.8238 14.6877 14.6877 16.0156 16.0156 17.6002 17.6002 22.0800 22.0800 23.6129 23.6129 24.9805 24.9805 26.7423 26.7423 29.3788 29.3788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4951 ( 1154 PWs) bands (ev): -52.0480 -52.0480 -23.6070 -23.6070 -14.2026 -14.2026 -13.8031 -13.8031 9.6877 9.6877 13.8862 13.8862 14.4518 14.4518 15.7937 15.7937 17.3967 17.3967 22.7045 22.7045 24.1253 24.1253 24.6117 24.6117 25.8431 25.8431 30.4296 30.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1145 PWs) bands (ev): -52.0548 -52.0548 -23.5811 -23.5811 -14.0996 -14.0996 -13.7964 -13.7964 9.2466 9.2466 12.6012 12.6012 15.5485 15.5485 16.7661 16.7661 18.4205 18.4205 21.1720 21.1720 22.8426 22.8426 24.8902 24.8902 26.2434 26.2434 29.3442 29.3442 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 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1238 ( 1144 PWs) bands (ev): -52.0523 -52.0523 -23.5892 -23.5892 -14.1051 -14.1051 -13.8283 -13.8283 9.4407 9.4407 12.4764 12.4764 15.4533 15.4533 16.7645 16.7645 17.9721 17.9721 21.3770 21.3770 23.9194 23.9194 24.6567 24.6567 26.0153 26.0153 29.5686 29.5686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2475 ( 1151 PWs) bands (ev): -52.0463 -52.0463 -23.6090 -23.6090 -14.1414 -14.1414 -13.8795 -13.8795 9.7817 9.7817 12.4177 12.4177 15.1614 15.1614 16.5883 16.5883 17.3812 17.3812 22.1895 22.1895 24.2011 24.2011 25.7404 25.7404 26.4548 26.4548 28.7215 28.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3713 ( 1154 PWs) bands (ev): -52.0402 -52.0402 -23.6292 -23.6292 -14.2092 -14.2092 -13.8947 -13.8947 9.8546 9.8546 12.8769 12.8769 14.8388 14.8388 15.9424 15.9424 17.2177 17.2177 23.3979 23.3979 24.3853 24.3853 26.2246 26.2246 27.7675 27.7675 28.2436 28.2436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4951 ( 1154 PWs) bands (ev): -52.0377 -52.0377 -23.6376 -23.6376 -14.2432 -14.2432 -13.8940 -13.8940 9.8108 9.8108 13.2798 13.2798 14.9041 14.9041 15.2895 15.2895 17.1977 17.1977 24.3323 24.3323 24.8904 24.8904 25.6168 25.6168 27.9071 27.9071 28.9017 28.9017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1140 PWs) bands (ev): -52.0507 -52.0507 -23.5947 -23.5947 -14.1511 -14.1511 -13.8024 -13.8024 10.2610 10.2610 11.5766 11.5766 15.3026 15.3026 16.6274 16.6274 18.4662 18.4662 20.8935 20.8935 23.6926 23.6926 24.8352 24.8352 26.0647 26.0647 29.5122 29.5122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1238 ( 1153 PWs) bands (ev): -52.0483 -52.0483 -23.6027 -23.6027 -14.1540 -14.1540 -13.8360 -13.8360 10.5648 10.5648 11.2807 11.2807 15.2993 15.2993 16.8153 16.8153 17.6599 17.6599 21.8915 21.8915 23.9363 23.9363 24.7298 24.7298 25.9887 25.9887 29.4250 29.4250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2475 ( 1157 PWs) bands (ev): -52.0422 -52.0422 -23.6220 -23.6220 -14.1794 -14.1794 -13.8956 -13.8956 10.6231 10.6231 11.4042 11.4042 15.0995 15.0995 16.6785 16.6785 17.2232 17.2232 22.9250 22.9250 24.5267 24.5267 25.2550 25.2550 26.2982 26.2982 29.2331 29.2331 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 0.1775 0.1775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3713 ( 1159 PWs) bands (ev): -52.0362 -52.0362 -23.6416 -23.6416 -14.2347 -14.2347 -13.9210 -13.9210 10.0933 10.0933 12.3636 12.3636 14.7872 14.7872 15.9337 15.9337 17.4835 17.4835 23.8449 23.8449 25.1149 25.1149 26.1811 26.1811 27.4669 27.4669 29.0497 29.0497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.4951 ( 1160 PWs) bands (ev): -52.0337 -52.0337 -23.6499 -23.6499 -14.2646 -14.2646 -13.9234 -13.9234 9.8908 9.8908 12.8378 12.8378 14.9339 14.9339 15.2581 15.2581 17.5739 17.5739 24.9681 24.9681 25.3715 25.3715 26.3034 26.3034 27.7547 27.7547 28.7824 28.7824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1145 PWs) bands (ev): -52.0556 -52.0556 -23.5783 -23.5783 -14.0641 -14.0641 -13.8240 -13.8240 9.1036 9.1036 13.2196 13.2196 14.7501 14.7501 17.0158 17.0158 19.2612 19.2612 20.4474 20.4474 21.7529 21.7529 25.0080 25.0080 28.7185 28.7185 28.9472 28.9472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1238 ( 1144 PWs) bands (ev): -52.0531 -52.0531 -23.5864 -23.5864 -14.0670 -14.0670 -13.8586 -13.8586 9.2861 9.2861 13.2169 13.2169 14.5423 14.5423 16.8095 16.8095 18.9784 18.9784 20.0997 20.0997 23.5656 23.5656 25.0070 25.0070 27.8270 27.8270 28.3254 28.3254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2475 ( 1148 PWs) bands (ev): -52.0470 -52.0470 -23.6063 -23.6063 -14.1042 -14.1042 -13.9091 -13.9091 9.6486 9.6486 13.1777 13.1777 14.2981 14.2981 16.5789 16.5789 17.6806 17.6806 21.5916 21.5916 24.8588 24.8588 25.7701 25.7701 27.5450 27.5450 27.5927 27.5927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3713 ( 1155 PWs) bands (ev): -52.0410 -52.0410 -23.6266 -23.6266 -14.1817 -14.1817 -13.9152 -13.9152 9.8544 9.8544 13.0876 13.0876 14.5793 14.5793 16.1624 16.1624 16.9830 16.9830 23.2390 23.2390 24.8317 24.8317 25.7950 25.7950 28.0318 28.0318 29.1541 29.1541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.4951 ( 1146 PWs) bands (ev): -52.0385 -52.0385 -23.6351 -23.6351 -14.2194 -14.2194 -13.9108 -13.9108 9.8860 9.8860 13.0366 13.0366 15.0936 15.0936 15.6624 15.6624 16.7730 16.7730 24.2039 24.2039 24.9162 24.9162 25.5910 25.5910 27.8524 27.8524 29.3041 29.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1147 PWs) bands (ev): -52.0493 -52.0493 -23.5989 -23.5989 -14.1240 -14.1240 -13.8551 -13.8551 10.4978 10.4978 12.1982 12.1982 13.8218 13.8218 17.1048 17.1048 19.3365 19.3365 20.1177 20.1177 22.1972 22.1972 24.2150 24.2150 28.6793 28.6793 30.9251 30.9251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1238 ( 1153 PWs) bands (ev): -52.0468 -52.0468 -23.6067 -23.6067 -14.1197 -14.1197 -13.8954 -13.8954 10.6227 10.6227 12.0993 12.0993 13.8367 13.8367 17.0327 17.0327 18.1456 18.1456 21.3497 21.3497 23.1433 23.1433 24.4414 24.4414 28.0170 28.0170 30.0946 30.0946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2475 ( 1155 PWs) bands (ev): -52.0408 -52.0408 -23.6258 -23.6258 -14.1303 -14.1303 -13.9686 -13.9686 10.6322 10.6322 12.0471 12.0471 14.0597 14.0597 16.8367 16.8367 17.2087 17.2087 22.8050 22.8050 24.7296 24.7296 25.4827 25.4827 27.0975 27.0975 29.1327 29.1327 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3713 ( 1152 PWs) bands (ev): -52.0348 -52.0348 -23.6453 -23.6453 -14.1899 -14.1899 -13.9888 -13.9888 10.3553 10.3553 12.0527 12.0527 14.7028 14.7028 16.3633 16.3633 17.0284 17.0284 24.1417 24.1417 25.6144 25.6144 26.5132 26.5132 27.4492 27.4492 28.5202 28.5202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.4951 ( 1148 PWs) bands (ev): -52.0322 -52.0322 -23.6534 -23.6534 -14.2246 -14.2246 -13.9859 -13.9859 10.2104 10.2104 12.0192 12.0192 15.2116 15.2116 16.0674 16.0674 16.9804 16.9804 24.8294 24.8294 26.0814 26.0814 26.7446 26.7446 27.2037 27.2037 28.7938 28.7938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1137 PWs) bands (ev): -52.0471 -52.0471 -23.6057 -23.6057 -14.1250 -14.1250 -13.8875 -13.8875 11.8322 11.8322 12.0678 12.0678 12.3132 12.3132 17.9001 17.9001 18.0556 18.0556 21.7037 21.7037 22.1285 22.1285 22.3820 22.3820 30.5381 30.5381 30.7858 30.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1238 ( 1143 PWs) bands (ev): -52.0447 -52.0447 -23.6135 -23.6135 -14.1132 -14.1132 -13.9348 -13.9348 11.6877 11.6877 12.1102 12.1102 12.4868 12.4868 17.4928 17.4928 17.6458 17.6458 22.5871 22.5871 22.6712 22.6712 23.0563 23.0563 29.9809 29.9809 30.2763 30.2763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2475 ( 1164 PWs) bands (ev): -52.0387 -52.0387 -23.6324 -23.6324 -14.0844 -14.0844 -14.0461 -14.0461 11.3732 11.3732 11.6264 11.6264 13.5369 13.5369 16.9221 16.9221 17.1411 17.1411 23.2778 23.2778 24.6200 24.6200 24.9136 24.9136 28.9928 28.9928 29.3419 29.3419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3713 ( 1164 PWs) bands (ev): -52.0326 -52.0326 -23.6516 -23.6516 -14.1535 -14.1535 -14.0554 -14.0554 11.0579 11.0579 11.1616 11.1616 14.7287 14.7287 16.6533 16.6533 16.9063 16.9063 24.1755 24.1755 26.5405 26.5405 26.8058 26.8058 27.2740 27.2740 28.3524 28.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4951 ( 1152 PWs) bands (ev): -52.0301 -52.0301 -23.6596 -23.6596 -14.1969 -14.1969 -14.0432 -14.0432 10.9276 10.9276 10.9761 10.9761 15.2562 15.2562 16.6387 16.6387 16.8486 16.8486 24.6448 24.6448 26.4494 26.4494 27.4991 27.4991 27.8027 27.8027 28.0184 28.0184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.9041 ev ! total energy = -170.89292625 Ry Harris-Foulkes estimate = -170.89292625 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.58470052 Ry hartree contribution = 17.42730539 Ry xc contribution = -46.59290349 Ry ewald contribution = -135.14257982 Ry smearing contrib. (-TS) = -0.00004780 Ry convergence has been achieved in 7 iterations Writing output data file B2W.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 10.36s CPU 10.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.82s CPU 9.14s WALL ( 7 calls) sum_band : 1.41s CPU 1.46s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.13s CPU 0.13s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 900 calls) cegterg : 8.59s CPU 8.80s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.48s WALL ( 420 calls) addusdens : 0.04s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 4.81s CPU 4.97s WALL ( 1533 calls) s_psi : 0.17s CPU 0.19s WALL ( 1533 calls) g_psi : 0.01s CPU 0.01s WALL ( 1053 calls) cdiaghg : 3.48s CPU 3.49s WALL ( 1473 calls) cegterg:over : 0.17s CPU 0.22s WALL ( 1053 calls) cegterg:upda : 0.13s CPU 0.15s WALL ( 1053 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 420 calls) cdiaghg:chol : 0.20s CPU 0.19s WALL ( 1473 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1473 calls) cdiaghg:para : 0.21s CPU 0.25s WALL ( 2946 calls) Called by h_psi: h_psi:vloc : 4.32s CPU 4.46s WALL ( 1533 calls) h_psi:vnl : 0.49s CPU 0.50s WALL ( 1533 calls) add_vuspsi : 0.27s CPU 0.26s WALL ( 1533 calls) General routines calbec : 0.27s CPU 0.30s WALL ( 1953 calls) fft : 0.03s CPU 0.02s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 4.82s CPU 5.00s WALL ( 154408 calls) interpolate : 0.01s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 2.66s CPU 2.78s WALL ( 154700 calls) PWSCF : 13.19s CPU 14.83s WALL This run was terminated on: 13:44:12 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=