Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:18 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 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 26 21 6 535 389 66 Max 27 22 7 538 408 69 Sum 955 769 241 19339 14361 2445 bravais-lattice index = 14 lattice parameter (alat) = 6.5208 a.u. unit-cell volume = 196.0632 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.520842 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 19339 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 114, 18) NL pseudopotentials 0.01 Mb ( 57, 16) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 536) G-vector shells 0.00 Mb ( 205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 114, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.01 Mb ( 16, 2, 18) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 9.99370, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.5 secs total energy = -98.50365955 Ry Harris-Foulkes estimate = -98.55009033 Ry estimated scf accuracy < 0.09179216 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -98.51780173 Ry Harris-Foulkes estimate = -98.51833309 Ry estimated scf accuracy < 0.00181378 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.9 total cpu time spent up to now is 7.4 secs total energy = -98.51821935 Ry Harris-Foulkes estimate = -98.51819659 Ry estimated scf accuracy < 0.00011394 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.3 total cpu time spent up to now is 8.9 secs total energy = -98.51825227 Ry Harris-Foulkes estimate = -98.51824181 Ry estimated scf accuracy < 0.00001275 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -98.51825470 Ry Harris-Foulkes estimate = -98.51825462 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-10, avg # of iterations = 2.9 total cpu time spent up to now is 11.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -49.8157 -49.8157 -21.8269 -21.8269 -21.6479 -21.6479 -21.6479 -21.6479 -3.0803 -3.0803 10.6147 10.6147 15.8585 15.8585 15.8585 15.8585 15.8585 16.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1835 PWs) bands (ev): -49.8150 -49.8150 -21.8311 -21.8311 -21.6550 -21.6550 -21.6490 -21.6490 -2.8737 -2.8737 9.9495 9.9495 13.5128 13.5128 15.1306 15.1306 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1832 PWs) bands (ev): -49.8133 -49.8133 -21.8424 -21.8424 -21.6716 -21.6716 -21.6522 -21.6522 -2.2784 -2.2784 8.0907 8.0907 11.9994 11.9994 14.3990 14.3990 14.4026 14.4026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1829 PWs) bands (ev): -49.8113 -49.8113 -21.8569 -21.8569 -21.6889 -21.6889 -21.6557 -21.6557 -1.3934 -1.3934 5.9462 5.9462 11.3315 11.3315 13.9255 13.9255 13.9273 13.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1823 PWs) bands (ev): -49.8100 -49.8100 -21.8671 -21.8671 -21.6990 -21.6990 -21.6580 -21.6580 -0.5468 -0.5468 4.4053 4.4053 11.0612 11.0612 13.6977 13.6977 13.6979 13.6979 occupation numbers 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 0.1283-0.0454 ( 1835 PWs) bands (ev): -49.8150 -49.8150 -21.8311 -21.8311 -21.6550 -21.6550 -21.6490 -21.6490 -2.8737 -2.8737 9.9495 9.9495 13.5128 13.5128 15.1306 15.1306 15.1344 15.1345 occupation numbers 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 0.1283 0.0907 ( 1832 PWs) bands (ev): -49.8148 -49.8148 -21.8323 -21.8323 -21.6555 -21.6555 -21.6512 -21.6512 -2.8060 -2.8060 9.8466 9.8466 14.0709 14.0709 14.0769 14.0769 14.1106 14.1106 occupation numbers 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 0.1283 0.2268 ( 1824 PWs) bands (ev): -49.8134 -49.8134 -21.8409 -21.8409 -21.6684 -21.6684 -21.6543 -21.6543 -2.3434 -2.3434 8.6245 8.6245 11.8095 11.8095 13.3323 13.3323 15.1176 15.1176 occupation numbers 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 0.1283 0.3629 ( 1835 PWs) bands (ev): -49.8116 -49.8116 -21.8540 -21.8540 -21.6853 -21.6853 -21.6582 -21.6582 -1.5545 -1.5545 6.6982 6.6982 10.6057 10.6057 12.9355 12.9355 15.0764 15.0764 occupation numbers 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 0.1283 0.4990 ( 1813 PWs) bands (ev): -49.8100 -49.8100 -21.8651 -21.8651 -21.6973 -21.6973 -21.6613 -21.6613 -0.6591 -0.6591 4.9696 4.9696 10.0254 10.0254 12.8910 12.8910 14.3307 14.3307 occupation numbers 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 0.1283-0.5897 ( 1815 PWs) bands (ev): -49.8096 -49.8096 -21.8684 -21.8684 -21.7007 -21.7007 -21.6622 -21.6622 -0.3058 -0.3058 4.3986 4.3986 9.7858 9.7858 13.2031 13.2031 13.9750 13.9750 occupation numbers 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 0.1283-0.4536 ( 1814 PWs) bands (ev): -49.8104 -49.8104 -21.8619 -21.8619 -21.6942 -21.6942 -21.6602 -21.6602 -0.9416 -0.9416 5.4797 5.4797 9.8608 9.8608 13.8692 13.8692 13.9551 13.9551 occupation numbers 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 0.1283-0.3175 ( 1834 PWs) bands (ev): -49.8122 -49.8122 -21.8495 -21.8495 -21.6801 -21.6801 -21.6564 -21.6564 -1.8447 -1.8447 7.3708 7.3708 10.3987 10.3987 14.1464 14.1464 14.8611 14.8611 occupation numbers 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 0.1283-0.1814 ( 1827 PWs) bands (ev): -49.8140 -49.8140 -21.8374 -21.8374 -21.6641 -21.6641 -21.6520 -21.6520 -2.5383 -2.5383 9.0703 9.0703 11.8347 11.8347 14.3697 14.3697 16.0301 16.0301 occupation numbers 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 0.2566-0.0907 ( 1832 PWs) bands (ev): -49.8133 -49.8133 -21.8424 -21.8424 -21.6716 -21.6716 -21.6522 -21.6522 -2.2784 -2.2784 8.0907 8.0907 11.9994 11.9994 14.3990 14.3991 14.4026 14.4026 occupation numbers 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 0.2566 0.0454 ( 1824 PWs) bands (ev): -49.8134 -49.8134 -21.8409 -21.8409 -21.6684 -21.6684 -21.6543 -21.6543 -2.3434 -2.3434 8.6245 8.6245 11.8095 11.8095 13.3323 13.3323 15.1176 15.1177 occupation numbers 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 0.2566 0.1814 ( 1820 PWs) bands (ev): -49.8125 -49.8125 -21.8461 -21.8461 -21.6736 -21.6736 -21.6597 -21.6597 -2.0296 -2.0296 8.2272 8.2272 12.3068 12.3068 12.5183 12.5183 12.5265 12.5265 occupation numbers 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 0.2566 0.3175 ( 1812 PWs) bands (ev): -49.8109 -49.8109 -21.8557 -21.8557 -21.6857 -21.6857 -21.6645 -21.6645 -1.3849 -1.3849 7.0934 7.0934 10.2294 10.2294 12.0584 12.0584 13.3312 13.3312 occupation numbers 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 0.2566 0.4536 ( 1806 PWs) bands (ev): -49.8095 -49.8095 -21.8649 -21.8649 -21.6966 -21.6966 -21.6691 -21.6691 -0.5674 -0.5674 5.7606 5.7606 8.8195 8.8195 11.9553 11.9553 13.0804 13.0804 occupation numbers 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 0.2566-0.6351 ( 1813 PWs) bands (ev): -49.8089 -49.8089 -21.8692 -21.8692 -21.7018 -21.7018 -21.6714 -21.6714 -0.0237 -0.0237 4.9801 4.9801 8.0349 8.0349 12.2197 12.2197 13.0462 13.0462 occupation numbers 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 0.2566-0.4990 ( 1815 PWs) bands (ev): -49.8093 -49.8093 -21.8666 -21.8666 -21.6995 -21.6995 -21.6694 -21.6694 -0.3254 -0.3254 5.4906 5.4906 7.7907 7.7907 12.8543 12.8543 13.4330 13.4330 occupation numbers 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 0.2566-0.3629 ( 1825 PWs) bands (ev): -49.8106 -49.8106 -21.8588 -21.8588 -21.6909 -21.6909 -21.6636 -21.6636 -1.1188 -1.1188 6.6165 6.6165 8.4604 8.4604 13.8333 13.8333 13.9917 13.9917 occupation numbers 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 0.2566-0.2268 ( 1834 PWs) bands (ev): -49.8122 -49.8122 -21.8495 -21.8495 -21.6801 -21.6801 -21.6564 -21.6564 -1.8447 -1.8447 7.3708 7.3708 10.3987 10.3987 14.1464 14.1464 14.8611 14.8611 occupation numbers 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 0.3849-0.1361 ( 1829 PWs) bands (ev): -49.8113 -49.8113 -21.8569 -21.8569 -21.6889 -21.6889 -21.6557 -21.6557 -1.3934 -1.3934 5.9462 5.9462 11.3315 11.3315 13.9255 13.9255 13.9273 13.9273 occupation numbers 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 ( 1835 PWs) bands (ev): -49.8116 -49.8116 -21.8540 -21.8540 -21.6853 -21.6853 -21.6582 -21.6582 -1.5545 -1.5545 6.6982 6.6982 10.6057 10.6057 12.9355 12.9355 15.0764 15.0764 occupation numbers 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 0.1361 ( 1812 PWs) bands (ev): -49.8109 -49.8109 -21.8557 -21.8557 -21.6857 -21.6857 -21.6645 -21.6645 -1.3849 -1.3849 7.0934 7.0934 10.2294 10.2294 12.0584 12.0584 13.3312 13.3312 occupation numbers 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 0.2722 ( 1804 PWs) bands (ev): -49.8099 -49.8099 -21.8617 -21.8617 -21.6922 -21.6922 -21.6694 -21.6694 -0.9147 -0.9147 6.5186 6.5186 11.0812 11.0812 11.5000 11.5000 11.5099 11.5099 occupation numbers 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 0.4082 ( 1805 PWs) bands (ev): -49.8088 -49.8088 -21.8680 -21.8680 -21.6993 -21.6993 -21.6742 -21.6742 -0.2726 -0.2726 5.7802 5.7802 9.1110 9.1110 11.3060 11.3060 11.9202 11.9202 occupation numbers 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 0.3849-0.6804 ( 1805 PWs) bands (ev): -49.8082 -49.8082 -21.8709 -21.8709 -21.7026 -21.7026 -21.6782 -21.6782 0.2281 0.2281 5.5306 5.5306 7.3140 7.3140 11.4686 11.4686 12.0061 12.0061 occupation numbers 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 0.3849-0.5443 ( 1798 PWs) bands (ev): -49.8084 -49.8084 -21.8698 -21.8698 -21.7024 -21.7024 -21.6768 -21.6768 0.1904 0.1904 6.0517 6.0517 6.2499 6.2499 11.9926 11.9926 12.5533 12.5533 occupation numbers 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 0.3849-0.4082 ( 1815 PWs) bands (ev): -49.8093 -49.8093 -21.8666 -21.8666 -21.6995 -21.6995 -21.6694 -21.6694 -0.3254 -0.3254 5.4906 5.4906 7.7907 7.7907 12.8543 12.8543 13.4330 13.4330 occupation numbers 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 0.3849-0.2722 ( 1814 PWs) bands (ev): -49.8104 -49.8104 -21.8619 -21.8619 -21.6942 -21.6942 -21.6602 -21.6602 -0.9416 -0.9416 5.4797 5.4797 9.8608 9.8608 13.8692 13.8692 13.9551 13.9551 occupation numbers 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 0.5132-0.1814 ( 1823 PWs) bands (ev): -49.8100 -49.8100 -21.8671 -21.8671 -21.6990 -21.6990 -21.6580 -21.6580 -0.5468 -0.5468 4.4053 4.4053 11.0612 11.0612 13.6977 13.6977 13.6979 13.6979 occupation numbers 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 0.5132-0.0454 ( 1813 PWs) bands (ev): -49.8100 -49.8100 -21.8651 -21.8651 -21.6973 -21.6973 -21.6613 -21.6613 -0.6591 -0.6591 4.9696 4.9696 10.0254 10.0254 12.8910 12.8910 14.3307 14.3307 occupation numbers 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 0.0907 ( 1806 PWs) bands (ev): -49.8095 -49.8095 -21.8649 -21.8649 -21.6966 -21.6966 -21.6691 -21.6691 -0.5674 -0.5674 5.7606 5.7606 8.8195 8.8195 11.9553 11.9553 13.0804 13.0804 occupation numbers 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 0.2268 ( 1805 PWs) bands (ev): -49.8088 -49.8088 -21.8680 -21.8680 -21.6993 -21.6993 -21.6742 -21.6742 -0.2726 -0.2726 5.7802 5.7802 9.1110 9.1110 11.3060 11.3060 11.9202 11.9202 occupation numbers 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 0.3629 ( 1788 PWs) bands (ev): -49.8081 -49.8081 -21.8717 -21.8717 -21.7035 -21.7035 -21.6756 -21.6756 0.1031 0.1031 5.2361 5.2361 10.4655 10.4655 10.9980 10.9980 11.0088 11.0088 occupation numbers 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 0.5132-0.7258 ( 1806 PWs) bands (ev): -49.8080 -49.8080 -21.8728 -21.8728 -21.7044 -21.7044 -21.6781 -21.6781 0.3150 0.3150 5.1623 5.1623 8.6916 8.6916 11.0577 11.0577 11.4063 11.4063 occupation numbers 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 0.5132-0.5897 ( 1805 PWs) bands (ev): -49.8082 -49.8082 -21.8709 -21.8709 -21.7026 -21.7026 -21.6782 -21.6782 0.2281 0.2281 5.5306 5.5306 7.3140 7.3140 11.4686 11.4686 12.0061 12.0061 occupation numbers 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 0.5132-0.4536 ( 1813 PWs) bands (ev): -49.8089 -49.8089 -21.8692 -21.8692 -21.7018 -21.7018 -21.6714 -21.6714 -0.0237 -0.0237 4.9801 4.9801 8.0349 8.0349 12.2197 12.2197 13.0462 13.0462 occupation numbers 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 0.5132-0.3175 ( 1815 PWs) bands (ev): -49.8096 -49.8096 -21.8684 -21.8684 -21.7007 -21.7007 -21.6622 -21.6622 -0.3058 -0.3058 4.3986 4.3986 9.7858 9.7858 13.2031 13.2031 13.9750 13.9750 occupation numbers 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 0.1925-0.1361 ( 1824 PWs) bands (ev): -49.8134 -49.8134 -21.8409 -21.8409 -21.6684 -21.6684 -21.6543 -21.6543 -2.3434 -2.3434 8.6245 8.6245 11.8095 11.8095 13.3323 13.3323 15.1176 15.1176 occupation numbers 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 0.1925-0.0000 ( 1827 PWs) bands (ev): -49.8140 -49.8140 -21.8374 -21.8374 -21.6641 -21.6641 -21.6520 -21.6520 -2.5383 -2.5383 9.0703 9.0703 11.8347 11.8347 14.3697 14.3697 16.0301 16.0303 occupation numbers 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 0.2722 ( 1828 PWs) bands (ev): -49.8120 -49.8120 -21.8501 -21.8501 -21.6798 -21.6798 -21.6595 -21.6595 -1.7854 -1.7854 7.6480 7.6480 10.1426 10.1426 12.9393 12.9393 15.2741 15.2741 occupation numbers 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 0.4082 ( 1819 PWs) bands (ev): -49.8103 -49.8103 -21.8607 -21.8607 -21.6925 -21.6925 -21.6650 -21.6650 -0.9712 -0.9712 6.2205 6.2205 8.9593 8.9593 12.2275 12.2275 15.1445 15.1445 occupation numbers 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 0.1925-0.6804 ( 1815 PWs) bands (ev): -49.8092 -49.8092 -21.8679 -21.8679 -21.7005 -21.7005 -21.6685 -21.6685 -0.2246 -0.2246 4.9750 4.9750 8.5565 8.5565 11.7488 11.7488 14.9456 14.9456 occupation numbers 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 0.3208-0.1814 ( 1835 PWs) bands (ev): -49.8116 -49.8116 -21.8540 -21.8540 -21.6853 -21.6853 -21.6582 -21.6582 -1.5545 -1.5545 6.6982 6.6982 10.6057 10.6057 12.9355 12.9355 15.0764 15.0764 occupation numbers 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 0.3208-0.0454 ( 1834 PWs) bands (ev): -49.8122 -49.8122 -21.8495 -21.8495 -21.6801 -21.6801 -21.6564 -21.6564 -1.8447 -1.8447 7.3708 7.3708 10.3987 10.3987 14.1464 14.1464 14.8611 14.8611 occupation numbers 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 0.0907 ( 1828 PWs) bands (ev): -49.8120 -49.8120 -21.8501 -21.8501 -21.6798 -21.6798 -21.6595 -21.6595 -1.7854 -1.7854 7.6480 7.6480 10.1426 10.1426 12.9393 12.9393 15.2741 15.2741 occupation numbers 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 0.2268 ( 1812 PWs) bands (ev): -49.8109 -49.8109 -21.8557 -21.8557 -21.6857 -21.6857 -21.6645 -21.6645 -1.3849 -1.3849 7.0934 7.0934 10.2294 10.2294 12.0584 12.0584 13.3312 13.3312 occupation numbers 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 0.3629 ( 1810 PWs) bands (ev): -49.8096 -49.8096 -21.8633 -21.8633 -21.6942 -21.6942 -21.6705 -21.6705 -0.7258 -0.7258 6.3322 6.3322 9.0200 9.0200 10.9932 10.9932 14.1695 14.1696 occupation numbers 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 0.3208-0.7258 ( 1817 PWs) bands (ev): -49.8087 -49.8087 -21.8689 -21.8689 -21.7003 -21.7003 -21.6762 -21.6762 -0.0405 -0.0405 5.6700 5.6700 7.7592 7.7592 10.3286 10.3286 14.4022 14.4022 occupation numbers 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 0.3208-0.5897 ( 1815 PWs) bands (ev): -49.8084 -49.8084 -21.8700 -21.8700 -21.7018 -21.7018 -21.6776 -21.6776 0.1930 0.1930 5.5608 5.5608 7.0338 7.0338 10.4254 10.4254 14.7278 14.7278 occupation numbers 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 0.3208-0.4536 ( 1807 PWs) bands (ev): -49.8091 -49.8091 -21.8667 -21.8667 -21.6989 -21.6989 -21.6729 -21.6729 -0.2605 -0.2605 5.9576 5.9576 7.3502 7.3502 11.1339 11.1339 15.2606 15.2606 occupation numbers 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 0.3208-0.3175 ( 1819 PWs) bands (ev): -49.8103 -49.8103 -21.8607 -21.8607 -21.6925 -21.6925 -21.6650 -21.6650 -0.9712 -0.9712 6.2205 6.2205 8.9593 8.9593 12.2275 12.2275 15.1445 15.1445 occupation numbers 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 0.4491-0.2268 ( 1813 PWs) bands (ev): -49.8100 -49.8100 -21.8651 -21.8651 -21.6973 -21.6973 -21.6613 -21.6613 -0.6591 -0.6591 4.9696 4.9696 10.0254 10.0254 12.8910 12.8910 14.3307 14.3307 occupation numbers 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 0.4491-0.0907 ( 1814 PWs) bands (ev): -49.8104 -49.8104 -21.8619 -21.8619 -21.6942 -21.6942 -21.6602 -21.6602 -0.9416 -0.9416 5.4797 5.4797 9.8608 9.8608 13.8692 13.8692 13.9551 13.9551 occupation numbers 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 0.0454 ( 1819 PWs) bands (ev): -49.8103 -49.8103 -21.8607 -21.8607 -21.6925 -21.6925 -21.6650 -21.6650 -0.9712 -0.9712 6.2205 6.2205 8.9593 8.9593 12.2275 12.2275 15.1445 15.1445 occupation numbers 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 0.1814 ( 1810 PWs) bands (ev): -49.8096 -49.8096 -21.8633 -21.8633 -21.6942 -21.6942 -21.6705 -21.6705 -0.7258 -0.7258 6.3322 6.3322 9.0200 9.0200 10.9932 10.9932 14.1695 14.1695 occupation numbers 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 0.3175 ( 1805 PWs) bands (ev): -49.8088 -49.8088 -21.8680 -21.8680 -21.6993 -21.6993 -21.6742 -21.6742 -0.2726 -0.2726 5.7802 5.7802 9.1110 9.1110 11.3060 11.3060 11.9202 11.9202 occupation numbers 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 0.4491-0.7711 ( 1809 PWs) bands (ev): -49.8082 -49.8082 -21.8714 -21.8714 -21.7025 -21.7025 -21.6786 -21.6786 0.1957 0.1957 5.4366 5.4366 8.4607 8.4607 9.7272 9.7272 13.6145 13.6145 occupation numbers 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 0.4491-0.6351 ( 1811 PWs) bands (ev): -49.8080 -49.8080 -21.8717 -21.8717 -21.7022 -21.7022 -21.6817 -21.6817 0.3872 0.3872 5.7045 5.7045 7.0503 7.0503 9.6273 9.6273 14.1066 14.1066 occupation numbers 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 0.4491-0.4990 ( 1815 PWs) bands (ev): -49.8084 -49.8084 -21.8700 -21.8700 -21.7018 -21.7018 -21.6776 -21.6776 0.1930 0.1930 5.5608 5.5608 7.0338 7.0338 10.4254 10.4254 14.7278 14.7278 occupation numbers 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 0.4491-0.3629 ( 1815 PWs) bands (ev): -49.8092 -49.8092 -21.8679 -21.8679 -21.7005 -21.7005 -21.6685 -21.6685 -0.2246 -0.2246 4.9750 4.9750 8.5565 8.5565 11.7488 11.7488 14.9456 14.9456 occupation numbers 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 0.1361 ( 1815 PWs) bands (ev): -49.8096 -49.8096 -21.8684 -21.8684 -21.7007 -21.7007 -21.6622 -21.6622 -0.3058 -0.3058 4.3986 4.3986 9.7858 9.7858 13.2031 13.2031 13.9750 13.9750 occupation numbers 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 0.4082 ( 1815 PWs) bands (ev): -49.8092 -49.8092 -21.8679 -21.8679 -21.7005 -21.7005 -21.6685 -21.6685 -0.2246 -0.2246 4.9750 4.9750 8.5565 8.5565 11.7488 11.7488 14.9456 14.9456 occupation numbers 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 0.5443 ( 1817 PWs) bands (ev): -49.8087 -49.8087 -21.8689 -21.8689 -21.7003 -21.7003 -21.6762 -21.6762 -0.0405 -0.0405 5.6700 5.6700 7.7592 7.7592 10.3286 10.3286 14.4022 14.4022 occupation numbers 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 0.6804 ( 1809 PWs) bands (ev): -49.8082 -49.8082 -21.8714 -21.8714 -21.7025 -21.7025 -21.6786 -21.6786 0.1957 0.1957 5.4366 5.4366 8.4607 8.4607 9.7272 9.7272 13.6145 13.6145 occupation numbers 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 = 0.1111-0.5774-0.4082 ( 1806 PWs) bands (ev): -49.8080 -49.8080 -21.8728 -21.8728 -21.7044 -21.7044 -21.6781 -21.6781 0.3150 0.3150 5.1623 5.1623 8.6916 8.6916 11.0577 11.0577 11.4063 11.4063 occupation numbers 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 0.3849-0.2722 ( 1806 PWs) bands (ev): -49.8095 -49.8095 -21.8649 -21.8649 -21.6966 -21.6966 -21.6691 -21.6691 -0.5674 -0.5674 5.7606 5.7606 8.8195 8.8195 11.9553 11.9553 13.0804 13.0804 occupation numbers 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 0.3849-0.1361 ( 1819 PWs) bands (ev): -49.8103 -49.8103 -21.8607 -21.8607 -21.6925 -21.6925 -21.6650 -21.6650 -0.9712 -0.9712 6.2205 6.2205 8.9593 8.9593 12.2275 12.2275 15.1445 15.1445 occupation numbers 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 0.3849-0.0000 ( 1825 PWs) bands (ev): -49.8106 -49.8106 -21.8588 -21.8588 -21.6909 -21.6909 -21.6636 -21.6636 -1.1188 -1.1188 6.6165 6.6165 8.4604 8.4604 13.8333 13.8333 13.9917 13.9917 occupation numbers 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 0.3849-0.8165 ( 1817 PWs) bands (ev): -49.8087 -49.8087 -21.8689 -21.8689 -21.7003 -21.7003 -21.6762 -21.6762 -0.0405 -0.0405 5.6700 5.6700 7.7592 7.7592 10.3286 10.3286 14.4022 14.4022 occupation numbers 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 0.3849-0.6804 ( 1806 PWs) bands (ev): -49.8081 -49.8081 -21.8709 -21.8709 -21.7006 -21.7006 -21.6829 -21.6829 0.3575 0.3575 6.0191 6.0191 6.7992 6.7992 9.0511 9.0511 16.2080 16.2080 occupation numbers 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 = 0.2222-0.6415 0.0907 ( 1813 PWs) bands (ev): -49.8089 -49.8089 -21.8692 -21.8692 -21.7018 -21.7018 -21.6714 -21.6714 -0.0237 -0.0237 4.9801 4.9801 8.0349 8.0349 12.2197 12.2197 13.0462 13.0462 occupation numbers 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 = 0.2222-0.6415 0.2268 ( 1815 PWs) bands (ev): -49.8092 -49.8092 -21.8679 -21.8679 -21.7005 -21.7005 -21.6685 -21.6685 -0.2246 -0.2246 4.9750 4.9750 8.5565 8.5565 11.7488 11.7488 14.9456 14.9456 occupation numbers 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 = 0.2222-0.6415 0.3629 ( 1815 PWs) bands (ev): -49.8093 -49.8093 -21.8666 -21.8666 -21.6995 -21.6995 -21.6694 -21.6694 -0.3254 -0.3254 5.4906 5.4906 7.7907 7.7907 12.8543 12.8543 13.4330 13.4330 occupation numbers 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 = 0.2222-0.6415 0.4990 ( 1807 PWs) bands (ev): -49.8091 -49.8091 -21.8667 -21.8667 -21.6989 -21.6989 -21.6729 -21.6729 -0.2605 -0.2605 5.9576 5.9576 7.3502 7.3502 11.1339 11.1339 15.2606 15.2606 occupation numbers 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 = 0.2222-0.6415 0.6351 ( 1817 PWs) bands (ev): -49.8087 -49.8087 -21.8689 -21.8689 -21.7003 -21.7003 -21.6762 -21.6762 -0.0405 -0.0405 5.6700 5.6700 7.7592 7.7592 10.3286 10.3286 14.4022 14.4022 occupation numbers 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 = 0.2222-0.6415-0.4536 ( 1805 PWs) bands (ev): -49.8082 -49.8082 -21.8709 -21.8709 -21.7026 -21.7026 -21.6782 -21.6782 0.2281 0.2281 5.5306 5.5306 7.3140 7.3140 11.4686 11.4686 12.0061 12.0061 occupation numbers 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 = 0.2222-0.6415-0.3175 ( 1811 PWs) bands (ev): -49.8080 -49.8080 -21.8717 -21.8717 -21.7022 -21.7022 -21.6817 -21.6817 0.3872 0.3872 5.7045 5.7045 7.0503 7.0503 9.6273 9.6273 14.1066 14.1066 occupation numbers 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 = 0.2222-0.6415-0.1814 ( 1806 PWs) bands (ev): -49.8081 -49.8081 -21.8709 -21.8709 -21.7006 -21.7006 -21.6829 -21.6829 0.3575 0.3575 6.0191 6.0191 6.7992 6.7992 9.0511 9.0511 16.2080 16.2080 occupation numbers 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 = 0.2222-0.6415-0.0454 ( 1815 PWs) bands (ev): -49.8084 -49.8084 -21.8700 -21.8700 -21.7018 -21.7018 -21.6776 -21.6776 0.1930 0.1930 5.5608 5.5608 7.0338 7.0338 10.4254 10.4254 14.7278 14.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1798 PWs) bands (ev): -49.8084 -49.8084 -21.8698 -21.8698 -21.7024 -21.7024 -21.6768 -21.6768 0.1904 0.1904 6.0517 6.0517 6.2499 6.2499 11.9926 11.9926 12.5533 12.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1815 PWs) bands (ev): -49.8084 -49.8084 -21.8700 -21.8700 -21.7018 -21.7018 -21.6776 -21.6776 0.1930 0.1930 5.5608 5.5608 7.0338 7.0338 10.4254 10.4254 14.7278 14.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0965 ev ! total energy = -98.51825474 Ry Harris-Foulkes estimate = -98.51825474 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.29289780 Ry hartree contribution = 43.18085515 Ry xc contribution = -15.51098696 Ry ewald contribution = -42.89522512 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file NaH.save init_run : 0.85s CPU 0.89s WALL ( 1 calls) electrons : 9.91s CPU 10.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.75s CPU 9.20s WALL ( 7 calls) sum_band : 1.12s CPU 1.15s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 1275 calls) cegterg : 8.62s CPU 8.89s WALL ( 595 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 595 calls) addusdens : 0.00s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 5.14s CPU 5.26s WALL ( 2217 calls) s_psi : 0.04s CPU 0.04s WALL ( 2217 calls) g_psi : 0.01s CPU 0.01s WALL ( 1537 calls) cdiaghg : 3.20s CPU 3.26s WALL ( 2047 calls) cegterg:over : 0.24s CPU 0.20s WALL ( 1537 calls) cegterg:upda : 0.12s CPU 0.17s WALL ( 1537 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 596 calls) cdiaghg:chol : 0.17s CPU 0.20s WALL ( 2047 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2047 calls) cdiaghg:para : 0.23s CPU 0.26s WALL ( 4094 calls) Called by h_psi: h_psi:vloc : 4.97s CPU 5.10s WALL ( 2217 calls) h_psi:vnl : 0.17s CPU 0.15s WALL ( 2217 calls) add_vuspsi : 0.04s CPU 0.05s WALL ( 2217 calls) General routines calbec : 0.14s CPU 0.13s WALL ( 2812 calls) fft : 0.04s CPU 0.03s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 5.52s CPU 5.68s WALL ( 133428 calls) interpolate : 0.02s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.68s CPU 2.86s WALL ( 133695 calls) PWSCF : 12.14s CPU 14.14s WALL This run was terminated on: 19:54:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=