Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:54 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 14 4 521 211 37 Max 26 15 5 527 219 42 Sum 931 511 163 18907 7727 1411 bravais-lattice index = 14 lattice parameter (alat) = 6.5168 a.u. unit-cell volume = 195.7018 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 6.516833 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 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: 18907 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7727 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 24) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 527) G-vector shells 0.00 Mb ( 176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 50, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 15.99592, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 17.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.4 secs total energy = -103.81514653 Ry Harris-Foulkes estimate = -104.39386573 Ry estimated scf accuracy < 0.76147978 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 3.3 total cpu time spent up to now is 6.6 secs total energy = -103.80258004 Ry Harris-Foulkes estimate = -104.73044134 Ry estimated scf accuracy < 2.44012914 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.5 secs total energy = -104.21880847 Ry Harris-Foulkes estimate = -104.22167473 Ry estimated scf accuracy < 0.01213800 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 2.1 total cpu time spent up to now is 10.1 secs total energy = -104.21877659 Ry Harris-Foulkes estimate = -104.21976815 Ry estimated scf accuracy < 0.00283660 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.9 total cpu time spent up to now is 12.0 secs total energy = -104.21938312 Ry Harris-Foulkes estimate = -104.21944982 Ry estimated scf accuracy < 0.00033053 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 1.5 total cpu time spent up to now is 13.4 secs total energy = -104.21931531 Ry Harris-Foulkes estimate = -104.21939188 Ry estimated scf accuracy < 0.00015595 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 2.3 total cpu time spent up to now is 15.1 secs total energy = -104.21934675 Ry Harris-Foulkes estimate = -104.21934719 Ry estimated scf accuracy < 0.00000227 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.1 total cpu time spent up to now is 16.8 secs total energy = -104.21934675 Ry Harris-Foulkes estimate = -104.21934702 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-09, avg # of iterations = 1.2 total cpu time spent up to now is 18.1 secs total energy = -104.21934662 Ry Harris-Foulkes estimate = -104.21934680 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 2.7 total cpu time spent up to now is 20.0 secs total energy = -104.21934672 Ry Harris-Foulkes estimate = -104.21934673 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 21.3 secs total energy = -104.21934672 Ry Harris-Foulkes estimate = -104.21934672 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -28.4707 -28.4707 -9.1281 -9.1281 -7.6585 -7.6585 -7.6585 -7.6585 -0.6210 -0.6210 12.2549 12.2549 12.3116 12.3116 12.3116 12.3116 15.4250 15.4250 15.4250 15.4250 15.4790 15.4790 16.5264 16.5264 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 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 950 PWs) bands (ev): -28.4564 -28.4564 -9.1810 -9.1810 -7.7721 -7.7721 -7.6691 -7.6691 -0.4053 -0.4053 11.5439 11.5439 11.8661 11.8661 11.8917 11.8917 15.5354 15.5354 15.7320 15.7320 15.7640 15.7640 17.2205 17.2205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 953 PWs) bands (ev): -28.4199 -28.4199 -9.3346 -9.3346 -8.0105 -8.0105 -7.6957 -7.6957 0.1233 0.1233 10.1861 10.1861 11.0876 11.0876 11.0996 11.0996 15.8422 15.8422 16.5288 16.5288 16.5528 16.5528 18.5847 18.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 956 PWs) bands (ev): -28.3779 -28.3779 -9.5402 -9.5402 -8.2105 -8.2105 -7.7254 -7.7254 0.7125 0.7125 8.9894 8.9894 10.4252 10.4252 10.4278 10.4278 16.5846 16.5846 17.6161 17.6161 17.6427 17.6427 19.5645 19.5645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 969 PWs) bands (ev): -28.3503 -28.3503 -9.6880 -9.6880 -8.3096 -8.3096 -7.7446 -7.7446 1.1035 1.1035 8.2915 8.2915 10.0619 10.0619 10.0639 10.0639 17.6873 17.6873 18.5386 18.5386 18.5766 18.5766 19.3243 19.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 950 PWs) bands (ev): -28.4564 -28.4564 -9.1810 -9.1810 -7.7721 -7.7721 -7.6691 -7.6691 -0.4053 -0.4053 11.5439 11.5439 11.8661 11.8661 11.8917 11.8917 15.5354 15.5354 15.7320 15.7320 15.7640 15.7640 17.2205 17.2205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 945 PWs) bands (ev): -28.4516 -28.4516 -9.1953 -9.1953 -7.7807 -7.7807 -7.7006 -7.7006 -0.3555 -0.3555 11.0423 11.0423 12.0417 12.0417 12.0870 12.0870 14.9044 14.9044 16.1691 16.1691 16.2067 16.2067 16.9812 16.9812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 959 PWs) bands (ev): -28.4226 -28.4226 -9.3058 -9.3058 -7.9662 -7.9662 -7.7318 -7.7318 0.0071 0.0071 10.1491 10.1491 11.4413 11.4413 11.6152 11.6152 14.8374 14.8374 16.8638 16.8638 16.9947 16.9947 17.8320 17.8320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 966 PWs) bands (ev): -28.3825 -28.3825 -9.4813 -9.4813 -8.1741 -8.1741 -7.7665 -7.7665 0.4926 0.4926 9.3170 9.3170 10.6151 10.6151 10.9309 10.9309 15.3941 15.3941 17.7680 17.7680 18.0041 18.0041 19.0710 19.0710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 958 PWs) bands (ev): -28.3501 -28.3501 -9.6382 -9.6382 -8.3043 -8.3043 -7.7954 -7.7954 0.8845 0.8845 8.6831 8.6831 10.1757 10.1757 10.3783 10.3783 16.4367 16.4367 18.4369 18.4369 18.7873 18.7873 19.8384 19.8384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 962 PWs) bands (ev): -28.3408 -28.3408 -9.6851 -9.6851 -8.3387 -8.3387 -7.8029 -7.8029 1.0140 1.0140 8.4660 8.4660 10.1120 10.1120 10.1773 10.1773 17.6827 17.6827 17.8237 17.8237 18.6199 18.6199 20.2196 20.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 959 PWs) bands (ev): -28.3592 -28.3592 -9.5948 -9.5948 -8.2767 -8.2767 -7.7836 -7.7836 0.8165 0.8165 8.7918 8.7918 10.1869 10.1869 10.5385 10.5385 16.6739 16.6739 17.6385 17.6385 18.4803 18.4803 19.6250 19.6250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 960 PWs) bands (ev): -28.3964 -28.3964 -9.4227 -9.4227 -8.1190 -8.1190 -7.7452 -7.7452 0.3769 0.3769 9.5894 9.5894 10.5906 10.5906 11.1492 11.1492 15.9169 15.9169 16.5847 16.5847 17.8832 17.8832 18.3489 18.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 957 PWs) bands (ev): -28.4347 -28.4347 -9.2635 -9.2635 -7.9101 -7.9101 -7.7010 -7.7010 -0.1083 -0.1083 10.6388 10.6388 11.2356 11.2356 11.7608 11.7608 15.5672 15.5672 15.8909 15.8909 16.7218 16.7218 17.4301 17.4301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 953 PWs) bands (ev): -28.4199 -28.4199 -9.3346 -9.3346 -8.0105 -8.0105 -7.6957 -7.6957 0.1233 0.1233 10.1861 10.1861 11.0876 11.0876 11.0996 11.0996 15.8422 15.8422 16.5288 16.5288 16.5528 16.5528 18.5847 18.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 959 PWs) bands (ev): -28.4226 -28.4226 -9.3058 -9.3058 -7.9662 -7.9662 -7.7318 -7.7318 0.0071 0.0071 10.1491 10.1491 11.4413 11.4413 11.6152 11.6152 14.8374 14.8374 16.8638 16.8638 16.9947 16.9947 17.8320 17.8320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 966 PWs) bands (ev): -28.4033 -28.4033 -9.3586 -9.3586 -8.0255 -8.0255 -7.8062 -7.8062 0.0659 0.0659 9.7652 9.7652 11.7807 11.7807 11.8429 11.8429 13.8744 13.8744 17.6738 17.6738 17.7855 17.7855 17.8185 17.8186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 973 PWs) bands (ev): -28.3709 -28.3709 -9.4726 -9.4726 -8.1713 -8.1713 -7.8596 -7.8596 0.2464 0.2464 9.5524 9.5524 11.2648 11.2648 11.5095 11.5095 13.9454 13.9454 18.5217 18.5217 18.6039 18.6039 18.6388 18.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 973 PWs) bands (ev): -28.3403 -28.3403 -9.5881 -9.5881 -8.3006 -8.3006 -7.9086 -7.9086 0.4707 0.4707 9.4424 9.4424 10.5630 10.5630 10.9671 10.9671 14.7587 14.7587 18.8229 18.8229 19.2444 19.2444 19.8935 19.8935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 965 PWs) bands (ev): -28.3261 -28.3261 -9.6432 -9.6432 -8.3695 -8.3695 -7.9296 -7.9296 0.6617 0.6617 9.1751 9.1751 10.4125 10.4125 10.5037 10.5037 16.0391 16.0391 18.1270 18.1270 18.9809 18.9809 20.5129 20.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 965 PWs) bands (ev): -28.3351 -28.3351 -9.6163 -9.6163 -8.3567 -8.3567 -7.9007 -7.9007 0.7349 0.7349 8.9824 8.9824 10.2542 10.2542 10.6469 10.6469 17.1074 17.1074 17.5441 17.5441 18.0627 18.0627 19.7356 19.7356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 961 PWs) bands (ev): -28.3629 -28.3629 -9.5298 -9.5298 -8.2575 -8.2575 -7.8301 -7.8301 0.6281 0.6281 9.1205 9.1205 10.2877 10.2877 10.9511 10.9511 16.4134 16.4134 17.1367 17.1367 18.2303 18.2303 18.9218 18.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 960 PWs) bands (ev): -28.3964 -28.3964 -9.4227 -9.4227 -8.1190 -8.1190 -7.7452 -7.7452 0.3769 0.3769 9.5894 9.5894 10.5906 10.5906 11.1492 11.1492 15.9169 15.9169 16.5847 16.5847 17.8832 17.8832 18.3489 18.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 956 PWs) bands (ev): -28.3779 -28.3779 -9.5402 -9.5402 -8.2105 -8.2105 -7.7254 -7.7254 0.7125 0.7125 8.9894 8.9894 10.4252 10.4252 10.4278 10.4278 16.5846 16.5846 17.6161 17.6161 17.6427 17.6427 19.5645 19.5645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0000 ( 966 PWs) bands (ev): -28.3825 -28.3825 -9.4813 -9.4813 -8.1741 -8.1741 -7.7665 -7.7665 0.4926 0.4926 9.3170 9.3170 10.6151 10.6151 10.9309 10.9309 15.3941 15.3941 17.7680 17.7680 18.0041 18.0041 19.0710 19.0710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 973 PWs) bands (ev): -28.3709 -28.3709 -9.4726 -9.4726 -8.1713 -8.1713 -7.8596 -7.8596 0.2464 0.2464 9.5524 9.5524 11.2648 11.2648 11.5095 11.5095 13.9454 13.9454 18.5217 18.5217 18.6039 18.6039 18.6388 18.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 962 PWs) bands (ev): -28.3483 -28.3483 -9.5250 -9.5250 -8.2278 -8.2278 -7.9247 -7.9247 0.0712 0.0712 9.8441 9.8441 11.7571 11.7571 11.8369 11.8369 12.9996 12.9996 18.6536 18.6536 18.6771 18.6771 19.3536 19.3538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 977 PWs) bands (ev): -28.3254 -28.3254 -9.5899 -9.5899 -8.3024 -8.3024 -7.9837 -7.9837 0.0567 0.0567 10.1779 10.1779 11.2456 11.2456 11.5928 11.5928 13.3774 13.3774 19.2623 19.2623 19.4025 19.4025 19.7782 19.7791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 967 PWs) bands (ev): -28.3128 -28.3128 -9.6210 -9.6210 -8.3601 -8.3601 -8.0327 -8.0327 0.2227 0.2227 10.1716 10.1716 10.6784 10.6784 11.0942 11.0942 14.4400 14.4400 18.8249 18.8249 19.5519 19.5519 20.1863 20.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 981 PWs) bands (ev): -28.3167 -28.3167 -9.6214 -9.6214 -8.3920 -8.3920 -8.0035 -8.0035 0.4945 0.4945 9.5201 9.5201 10.5794 10.5794 10.6939 10.6939 15.9167 15.9167 17.9155 17.9155 18.8059 18.8059 19.9394 19.9394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 965 PWs) bands (ev): -28.3351 -28.3351 -9.6163 -9.6163 -8.3567 -8.3567 -7.9007 -7.9007 0.7349 0.7349 8.9824 8.9824 10.2542 10.2542 10.6469 10.6469 17.1074 17.1074 17.5441 17.5441 18.0627 18.0627 19.7356 19.7356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 959 PWs) bands (ev): -28.3592 -28.3592 -9.5948 -9.5948 -8.2767 -8.2767 -7.7836 -7.7836 0.8165 0.8165 8.7918 8.7918 10.1869 10.1869 10.5385 10.5385 16.6739 16.6739 17.6385 17.6385 18.4803 18.4803 19.6250 19.6250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 969 PWs) bands (ev): -28.3503 -28.3503 -9.6880 -9.6880 -8.3096 -8.3096 -7.7446 -7.7446 1.1035 1.1035 8.2915 8.2915 10.0619 10.0619 10.0639 10.0639 17.6873 17.6873 18.5386 18.5386 18.5766 18.5766 19.3243 19.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 958 PWs) bands (ev): -28.3501 -28.3501 -9.6382 -9.6382 -8.3043 -8.3043 -7.7954 -7.7954 0.8845 0.8845 8.6831 8.6831 10.1757 10.1757 10.3783 10.3783 16.4367 16.4367 18.4369 18.4369 18.7873 18.7873 19.8384 19.8384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 973 PWs) bands (ev): -28.3403 -28.3403 -9.5881 -9.5881 -8.3006 -8.3006 -7.9086 -7.9086 0.4707 0.4707 9.4424 9.4424 10.5630 10.5630 10.9671 10.9671 14.7587 14.7587 18.8229 18.8229 19.2444 19.2444 19.8935 19.8935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 977 PWs) bands (ev): -28.3254 -28.3254 -9.5899 -9.5899 -8.3024 -8.3024 -7.9837 -7.9837 0.0567 0.0567 10.1779 10.1779 11.2456 11.2456 11.5928 11.5928 13.3774 13.3774 19.2623 19.2623 19.4025 19.4025 19.7783 19.7783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 974 PWs) bands (ev): -28.3123 -28.3123 -9.6196 -9.6196 -8.3299 -8.3299 -8.0012 -8.0012 -0.1691 -0.1691 10.6318 10.6318 11.8457 11.8457 11.9347 11.9347 12.5252 12.5252 19.1311 19.1311 19.4762 19.4762 20.1524 20.1545 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 964 PWs) bands (ev): -28.3074 -28.3074 -9.6280 -9.6280 -8.3439 -8.3439 -8.0363 -8.0363 -0.1029 -0.1029 10.7618 10.7618 11.2240 11.2240 11.6640 11.6640 13.2022 13.2022 19.6390 19.6390 19.7247 19.7247 19.8141 19.8141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 967 PWs) bands (ev): -28.3128 -28.3128 -9.6210 -9.6210 -8.3601 -8.3601 -8.0327 -8.0327 0.2227 0.2227 10.1716 10.1716 10.6784 10.6784 11.0942 11.0942 14.4400 14.4400 18.8249 18.8249 19.5519 19.5519 20.1863 20.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 965 PWs) bands (ev): -28.3261 -28.3261 -9.6432 -9.6432 -8.3695 -8.3695 -7.9296 -7.9296 0.6617 0.6617 9.1751 9.1751 10.4125 10.4125 10.5037 10.5037 16.0391 16.0391 18.1270 18.1270 18.9809 18.9809 20.5129 20.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 962 PWs) bands (ev): -28.3408 -28.3408 -9.6851 -9.6851 -8.3387 -8.3387 -7.8029 -7.8029 1.0140 1.0140 8.4660 8.4660 10.1120 10.1120 10.1773 10.1773 17.6827 17.6827 17.8237 17.8237 18.6199 18.6199 20.2196 20.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 959 PWs) bands (ev): -28.4226 -28.4226 -9.3058 -9.3058 -7.9662 -7.9662 -7.7318 -7.7318 0.0071 0.0071 10.1491 10.1491 11.4413 11.4413 11.6152 11.6152 14.8374 14.8374 16.8638 16.8638 16.9947 16.9947 17.8320 17.8320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 957 PWs) bands (ev): -28.4347 -28.4347 -9.2635 -9.2635 -7.9101 -7.9101 -7.7010 -7.7010 -0.1083 -0.1083 10.6388 10.6388 11.2356 11.2356 11.7608 11.7608 15.5672 15.5672 15.8909 15.8909 16.7218 16.7218 17.4301 17.4301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 961 PWs) bands (ev): -28.3918 -28.3918 -9.4167 -9.4167 -8.1127 -8.1127 -7.7915 -7.7915 0.2854 0.2854 9.5868 9.5868 10.9587 10.9587 11.3908 11.3908 14.8282 14.8282 17.4867 17.4867 17.9963 17.9963 18.1584 18.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 968 PWs) bands (ev): -28.3565 -28.3565 -9.5504 -9.5504 -8.2650 -8.2650 -7.8514 -7.8514 0.5793 0.5793 9.1942 9.1942 10.4356 10.4356 10.9183 10.9183 15.4411 15.4411 18.2299 18.2299 18.5039 18.5039 19.1973 19.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 964 PWs) bands (ev): -28.3333 -28.3333 -9.6421 -9.6421 -8.3519 -8.3519 -7.8913 -7.8913 0.7593 0.7593 8.9593 8.9593 10.2781 10.2781 10.4934 10.4934 16.4772 16.4772 17.7996 17.7996 18.9635 18.9635 20.2789 20.2789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 966 PWs) bands (ev): -28.3825 -28.3825 -9.4813 -9.4813 -8.1741 -8.1741 -7.7665 -7.7665 0.4926 0.4926 9.3170 9.3170 10.6151 10.6151 10.9309 10.9309 15.3941 15.3941 17.7680 17.7680 18.0041 18.0041 19.0710 19.0710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 960 PWs) bands (ev): -28.3964 -28.3964 -9.4227 -9.4227 -8.1190 -8.1190 -7.7452 -7.7452 0.3769 0.3769 9.5894 9.5894 10.5906 10.5906 11.1492 11.1492 15.9169 15.9169 16.5847 16.5847 17.8832 17.8832 18.3489 18.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 961 PWs) bands (ev): -28.3918 -28.3918 -9.4167 -9.4167 -8.1127 -8.1127 -7.7915 -7.7915 0.2854 0.2854 9.5868 9.5868 10.9587 10.9587 11.3908 11.3908 14.8282 14.8282 17.4867 17.4867 17.9963 17.9963 18.1584 18.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 973 PWs) bands (ev): -28.3709 -28.3709 -9.4726 -9.4726 -8.1713 -8.1713 -7.8596 -7.8596 0.2464 0.2464 9.5524 9.5524 11.2648 11.2648 11.5095 11.5095 13.9454 13.9454 18.5217 18.5217 18.6039 18.6039 18.6388 18.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 963 PWs) bands (ev): -28.3431 -28.3431 -9.5525 -9.5525 -8.2658 -8.2658 -7.9339 -7.9339 0.2763 0.2763 9.6960 9.6960 11.0177 11.0177 11.2399 11.2399 14.1263 14.1263 18.6650 18.6650 19.2036 19.2036 19.2764 19.2764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 964 PWs) bands (ev): -28.3217 -28.3217 -9.6103 -9.6103 -8.3391 -8.3391 -8.0064 -8.0064 0.3725 0.3725 9.7939 9.7939 10.5950 10.5950 10.9171 10.9171 14.9685 14.9685 18.2292 18.2292 19.6373 19.6373 19.7928 19.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 964 PWs) bands (ev): -28.3167 -28.3167 -9.6242 -9.6242 -8.3726 -8.3726 -8.0207 -8.0207 0.4958 0.4958 9.5513 9.5513 10.5678 10.5678 10.6562 10.6562 16.2270 16.2270 17.0948 17.0948 19.4887 19.4887 20.0635 20.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 955 PWs) bands (ev): -28.3305 -28.3305 -9.6008 -9.6008 -8.3480 -8.3480 -7.9548 -7.9548 0.5817 0.5817 9.3030 9.3030 10.3911 10.3911 10.7962 10.7962 16.1007 16.1007 17.6605 17.6605 18.8566 18.8566 19.4718 19.4718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 968 PWs) bands (ev): -28.3565 -28.3565 -9.5504 -9.5504 -8.2650 -8.2650 -7.8514 -7.8514 0.5793 0.5793 9.1942 9.1942 10.4356 10.4356 10.9183 10.9183 15.4411 15.4411 18.2299 18.2299 18.5039 18.5039 19.1973 19.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 958 PWs) bands (ev): -28.3501 -28.3501 -9.6382 -9.6382 -8.3043 -8.3043 -7.7954 -7.7954 0.8845 0.8845 8.6831 8.6831 10.1757 10.1757 10.3783 10.3783 16.4367 16.4367 18.4369 18.4369 18.7873 18.7873 19.8384 19.8384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 959 PWs) bands (ev): -28.3592 -28.3592 -9.5948 -9.5948 -8.2767 -8.2767 -7.7836 -7.7836 0.8165 0.8165 8.7918 8.7918 10.1869 10.1869 10.5385 10.5385 16.6739 16.6739 17.6385 17.6385 18.4803 18.4803 19.6250 19.6250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 968 PWs) bands (ev): -28.3565 -28.3565 -9.5504 -9.5504 -8.2650 -8.2650 -7.8514 -7.8514 0.5793 0.5793 9.1942 9.1942 10.4356 10.4356 10.9183 10.9183 15.4411 15.4411 18.2299 18.2299 18.5039 18.5039 19.1973 19.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 963 PWs) bands (ev): -28.3431 -28.3431 -9.5525 -9.5525 -8.2658 -8.2658 -7.9339 -7.9339 0.2763 0.2763 9.6960 9.6960 11.0177 11.0177 11.2399 11.2399 14.1263 14.1263 18.6650 18.6650 19.2036 19.2036 19.2764 19.2764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 977 PWs) bands (ev): -28.3254 -28.3254 -9.5899 -9.5899 -8.3024 -8.3024 -7.9837 -7.9837 0.0567 0.0567 10.1779 10.1779 11.2456 11.2456 11.5928 11.5928 13.3774 13.3774 19.2623 19.2623 19.4025 19.4025 19.7783 19.7783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 969 PWs) bands (ev): -28.3115 -28.3115 -9.6172 -9.6172 -8.3309 -8.3309 -8.0493 -8.0493 0.0323 0.0323 10.5383 10.5383 11.1073 11.1073 11.2174 11.2174 13.7897 13.7897 19.0037 19.0037 19.4983 19.4983 20.1670 20.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 973 PWs) bands (ev): -28.3080 -28.3080 -9.6198 -9.6198 -8.3447 -8.3447 -8.0952 -8.0952 0.2094 0.2094 10.2977 10.2977 10.7076 10.7076 10.9646 10.9646 14.8153 14.8153 18.0178 18.0178 19.7850 19.7850 20.0572 20.0572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 964 PWs) bands (ev): -28.3167 -28.3167 -9.6242 -9.6242 -8.3726 -8.3726 -8.0207 -8.0207 0.4958 0.4958 9.5513 9.5513 10.5678 10.5678 10.6562 10.6562 16.2270 16.2270 17.0948 17.0948 19.4887 19.4887 20.0635 20.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 964 PWs) bands (ev): -28.3333 -28.3333 -9.6421 -9.6421 -8.3519 -8.3519 -7.8913 -7.8913 0.7593 0.7593 8.9593 8.9593 10.2781 10.2781 10.4934 10.4934 16.4772 16.4772 17.7996 17.7996 18.9635 18.9635 20.2789 20.2789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 962 PWs) bands (ev): -28.3408 -28.3408 -9.6851 -9.6851 -8.3387 -8.3387 -7.8029 -7.8029 1.0140 1.0140 8.4660 8.4660 10.1120 10.1120 10.1773 10.1773 17.6827 17.6827 17.8237 17.8237 18.6199 18.6199 20.2196 20.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 964 PWs) bands (ev): -28.3333 -28.3333 -9.6421 -9.6421 -8.3519 -8.3519 -7.8913 -7.8913 0.7593 0.7593 8.9593 8.9593 10.2781 10.2781 10.4934 10.4934 16.4772 16.4772 17.7996 17.7996 18.9635 18.9635 20.2789 20.2789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 964 PWs) bands (ev): -28.3217 -28.3217 -9.6103 -9.6103 -8.3391 -8.3391 -8.0064 -8.0064 0.3725 0.3725 9.7939 9.7939 10.5950 10.5950 10.9171 10.9171 14.9685 14.9685 18.2292 18.2292 19.6373 19.6373 19.7928 19.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 969 PWs) bands (ev): -28.3115 -28.3115 -9.6172 -9.6172 -8.3309 -8.3309 -8.0493 -8.0493 0.0323 0.0323 10.5383 10.5383 11.1073 11.1073 11.2174 11.2174 13.7897 13.7897 19.0037 19.0037 19.4983 19.4983 20.1670 20.3759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 964 PWs) bands (ev): -28.3074 -28.3074 -9.6280 -9.6280 -8.3439 -8.3439 -8.0363 -8.0363 -0.1029 -0.1029 10.7618 10.7618 11.2240 11.2240 11.6640 11.6640 13.2022 13.2022 19.6390 19.6390 19.7247 19.7247 19.8141 19.8141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 973 PWs) bands (ev): -28.3403 -28.3403 -9.5881 -9.5881 -8.3006 -8.3006 -7.9086 -7.9086 0.4707 0.4707 9.4424 9.4424 10.5630 10.5630 10.9671 10.9671 14.7587 14.7587 18.8229 18.8229 19.2444 19.2444 19.8935 19.8935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 968 PWs) bands (ev): -28.3565 -28.3565 -9.5504 -9.5504 -8.2650 -8.2650 -7.8514 -7.8514 0.5793 0.5793 9.1942 9.1942 10.4356 10.4356 10.9183 10.9183 15.4411 15.4411 18.2299 18.2299 18.5039 18.5039 19.1973 19.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 961 PWs) bands (ev): -28.3629 -28.3629 -9.5298 -9.5298 -8.2575 -8.2575 -7.8301 -7.8301 0.6281 0.6281 9.1205 9.1205 10.2877 10.2877 10.9511 10.9511 16.4134 16.4134 17.1367 17.1367 18.2303 18.2303 18.9218 18.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 964 PWs) bands (ev): -28.3217 -28.3217 -9.6103 -9.6103 -8.3391 -8.3391 -8.0064 -8.0064 0.3725 0.3725 9.7939 9.7939 10.5950 10.5950 10.9171 10.9171 14.9685 14.9685 18.2292 18.2292 19.6373 19.6373 19.7928 19.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 965 PWs) bands (ev): -28.3096 -28.3096 -9.6154 -9.6154 -8.3287 -8.3287 -8.1212 -8.1212 0.3223 0.3223 10.0220 10.0220 10.6570 10.6570 10.8112 10.8112 15.7998 15.7998 16.9628 16.9628 19.6991 19.6991 20.1214 20.1214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 965 PWs) bands (ev): -28.3261 -28.3261 -9.6432 -9.6432 -8.3695 -8.3695 -7.9296 -7.9296 0.6617 0.6617 9.1751 9.1751 10.4125 10.4125 10.5037 10.5037 16.0391 16.0391 18.1270 18.1270 18.9809 18.9809 20.5129 20.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 964 PWs) bands (ev): -28.3333 -28.3333 -9.6421 -9.6421 -8.3519 -8.3519 -7.8913 -7.8913 0.7593 0.7593 8.9593 8.9593 10.2781 10.2781 10.4934 10.4934 16.4772 16.4772 17.7996 17.7996 18.9635 18.9635 20.2789 20.2789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 965 PWs) bands (ev): -28.3351 -28.3351 -9.6163 -9.6163 -8.3567 -8.3567 -7.9007 -7.9007 0.7349 0.7349 8.9824 8.9824 10.2542 10.2542 10.6469 10.6469 17.1074 17.1074 17.5441 17.5441 18.0627 18.0627 19.7356 19.7356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 955 PWs) bands (ev): -28.3305 -28.3305 -9.6008 -9.6008 -8.3480 -8.3480 -7.9548 -7.9548 0.5817 0.5817 9.3030 9.3030 10.3911 10.3911 10.7962 10.7962 16.1007 16.1007 17.6605 17.6605 18.8566 18.8566 19.4718 19.4718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 964 PWs) bands (ev): -28.3217 -28.3217 -9.6103 -9.6103 -8.3391 -8.3391 -8.0064 -8.0064 0.3725 0.3725 9.7939 9.7939 10.5950 10.5950 10.9171 10.9171 14.9685 14.9685 18.2292 18.2292 19.6373 19.6373 19.7928 19.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 967 PWs) bands (ev): -28.3128 -28.3128 -9.6210 -9.6210 -8.3601 -8.3601 -8.0327 -8.0327 0.2227 0.2227 10.1716 10.1716 10.6784 10.6784 11.0942 11.0942 14.4400 14.4400 18.8249 18.8249 19.5519 19.5519 20.1863 20.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 973 PWs) bands (ev): -28.3080 -28.3080 -9.6198 -9.6198 -8.3447 -8.3447 -8.0952 -8.0952 0.2094 0.2094 10.2977 10.2977 10.7076 10.7076 10.9646 10.9646 14.8153 14.8153 18.0178 18.0178 19.7850 19.7850 20.0572 20.0572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 965 PWs) bands (ev): -28.3096 -28.3096 -9.6154 -9.6154 -8.3287 -8.3287 -8.1212 -8.1212 0.3223 0.3223 10.0220 10.0220 10.6570 10.6570 10.8112 10.8112 15.7998 15.7998 16.9628 16.9628 19.6991 19.6991 20.1214 20.1214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 964 PWs) bands (ev): -28.3167 -28.3167 -9.6242 -9.6242 -8.3726 -8.3726 -8.0207 -8.0207 0.4958 0.4958 9.5513 9.5513 10.5678 10.5678 10.6562 10.6562 16.2270 16.2270 17.0948 17.0948 19.4887 19.4887 20.0635 20.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 981 PWs) bands (ev): -28.3167 -28.3167 -9.6214 -9.6214 -8.3920 -8.3920 -8.0035 -8.0035 0.4945 0.4945 9.5201 9.5201 10.5794 10.5794 10.6939 10.6939 15.9167 15.9167 17.9155 17.9155 18.8059 18.8059 19.9394 19.9394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 964 PWs) bands (ev): -28.3167 -28.3167 -9.6242 -9.6242 -8.3726 -8.3726 -8.0207 -8.0207 0.4958 0.4958 9.5513 9.5513 10.5678 10.5678 10.6562 10.6562 16.2270 16.2270 17.0948 17.0948 19.4887 19.4887 20.0635 20.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4109 ev ! total energy = -104.21934671 Ry Harris-Foulkes estimate = -104.21934672 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.35634597 Ry hartree contribution = 12.56879463 Ry xc contribution = -23.79335169 Ry ewald contribution = -85.63844362 Ry smearing contrib. (-TS) = -0.00000007 Ry convergence has been achieved in 12 iterations Writing output data file YN.save init_run : 0.73s CPU 0.79s WALL ( 1 calls) electrons : 19.00s CPU 19.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.65s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.65s CPU 16.35s WALL ( 12 calls) sum_band : 3.10s CPU 3.21s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.20s CPU 0.21s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 2125 calls) cegterg : 15.25s CPU 15.73s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.08s WALL ( 1020 calls) addusdens : 0.08s CPU 0.09s WALL ( 12 calls) Called by *egterg: h_psi : 8.78s CPU 9.12s WALL ( 3215 calls) s_psi : 0.26s CPU 0.30s WALL ( 3215 calls) g_psi : 0.00s CPU 0.01s WALL ( 2110 calls) cdiaghg : 5.66s CPU 5.75s WALL ( 3130 calls) cegterg:over : 0.40s CPU 0.36s WALL ( 2110 calls) cegterg:upda : 0.21s CPU 0.25s WALL ( 2110 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 1020 calls) cdiaghg:chol : 0.38s CPU 0.33s WALL ( 3130 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 3130 calls) cdiaghg:para : 0.37s CPU 0.43s WALL ( 6260 calls) Called by h_psi: h_psi:vloc : 8.02s CPU 8.35s WALL ( 3215 calls) h_psi:vnl : 0.74s CPU 0.76s WALL ( 3215 calls) add_vuspsi : 0.36s CPU 0.40s WALL ( 3215 calls) General routines calbec : 0.51s CPU 0.47s WALL ( 4235 calls) fft : 0.06s CPU 0.06s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 9.01s CPU 9.37s WALL ( 285328 calls) interpolate : 0.02s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 4.96s CPU 5.26s WALL ( 285815 calls) PWSCF : 22.05s CPU 25.79s WALL This run was terminated on: 20:56:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=