Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:25 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 19 5 457 336 56 Max 24 20 6 462 351 61 Sum 847 703 211 16529 12387 2109 bravais-lattice index = 14 lattice parameter (alat) = 6.2001 a.u. unit-cell volume = 168.5351 (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 = 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)= 6.200145 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 F 7.00 18.99840 F( 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: 16529 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 24) NL pseudopotentials 0.02 Mb ( 49, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 462) G-vector shells 0.00 Mb ( 167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 98, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99371, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 9.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 3.7 secs total energy = -146.18076143 Ry Harris-Foulkes estimate = -146.33837073 Ry estimated scf accuracy < 0.21384962 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.4 secs total energy = -146.22458365 Ry Harris-Foulkes estimate = -146.33700006 Ry estimated scf accuracy < 0.23671906 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -146.27390025 Ry Harris-Foulkes estimate = -146.27427212 Ry estimated scf accuracy < 0.00193638 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9.2 secs total energy = -146.27444410 Ry Harris-Foulkes estimate = -146.27447863 Ry estimated scf accuracy < 0.00007924 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 1.5 total cpu time spent up to now is 10.7 secs total energy = -146.27444700 Ry Harris-Foulkes estimate = -146.27444899 Ry estimated scf accuracy < 0.00000770 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 1.7 total cpu time spent up to now is 12.1 secs total energy = -146.27444795 Ry Harris-Foulkes estimate = -146.27444816 Ry estimated scf accuracy < 0.00000052 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -46.3722 -46.3722 -18.4379 -18.4379 -18.3704 -18.3704 -18.1914 -18.1914 -18.1914 -18.1914 0.6688 0.6688 0.7307 0.7307 0.7307 0.7307 7.0005 7.0005 19.7107 19.7107 19.7107 19.7107 19.7107 19.7107 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 0.1361 ( 1534 PWs) bands (ev): -46.3709 -46.3709 -18.6332 -18.6332 -18.3213 -18.3213 -18.1935 -18.1935 -18.0333 -18.0333 0.4693 0.4693 0.6636 0.6636 0.7004 0.7004 7.4358 7.4358 18.2195 18.2195 19.8973 19.8973 19.8985 19.8985 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 ( 1540 PWs) bands (ev): -46.3671 -46.3671 -18.8457 -18.8457 -18.3179 -18.3179 -18.1971 -18.1971 -17.7902 -17.7902 -0.0436 -0.0436 0.5857 0.5857 0.6250 0.6250 8.5281 8.5281 16.2962 16.2962 20.3384 20.3384 20.3438 20.3438 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 ( 1540 PWs) bands (ev): -46.3628 -46.3628 -19.0008 -19.0008 -18.3203 -18.3203 -18.2011 -18.2011 -17.5930 -17.5930 -0.5376 -0.5376 0.5017 0.5017 0.5408 0.5408 9.9075 9.9075 14.6944 14.6944 20.6961 20.6961 20.7085 20.7085 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 ( 1544 PWs) bands (ev): -46.3599 -46.3599 -19.0817 -19.0817 -18.3227 -18.3227 -18.2038 -18.2038 -17.4835 -17.4835 -0.8253 -0.8253 0.4477 0.4477 0.4866 0.4866 11.1945 11.1945 13.4330 13.4330 20.7864 20.7864 20.8034 20.8034 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 ( 1534 PWs) bands (ev): -46.3709 -46.3709 -18.6332 -18.6332 -18.3213 -18.3213 -18.1935 -18.1935 -18.0333 -18.0333 0.4693 0.4693 0.6636 0.6636 0.7004 0.7004 7.4358 7.4358 18.2195 18.2195 19.8973 19.8973 19.8985 19.8985 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 ( 1531 PWs) bands (ev): -46.3704 -46.3704 -18.6510 -18.6510 -18.3239 -18.3239 -18.1980 -18.1980 -18.0061 -18.0061 0.4286 0.4286 0.6414 0.6414 0.6787 0.6787 7.5740 7.5740 18.0562 18.0562 19.8048 19.8048 19.8092 19.8092 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 ( 1545 PWs) bands (ev): -46.3674 -46.3674 -18.7916 -18.7916 -18.3237 -18.3237 -18.2028 -18.2028 -17.8417 -17.8417 0.0587 0.0587 0.5709 0.5709 0.6100 0.6100 8.4335 8.4335 16.6210 16.6210 20.0183 20.0184 20.0932 20.0932 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 ( 1571 PWs) bands (ev): -46.3633 -46.3633 -18.9308 -18.9308 -18.3267 -18.3267 -18.2076 -18.2076 -17.6673 -17.6673 -0.3837 -0.3837 0.4757 0.4757 0.5205 0.5205 9.7128 9.7128 15.1414 15.1414 20.1091 20.1091 20.3215 20.3215 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 ( 1563 PWs) bands (ev): -46.3600 -46.3600 -19.0209 -19.0209 -18.3299 -18.3299 -18.2114 -18.2114 -17.5460 -17.5460 -0.6966 -0.6966 0.3880 0.3880 0.4578 0.4578 11.0808 11.0808 13.8538 13.8538 19.7288 19.7288 20.5667 20.5667 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 ( 1546 PWs) bands (ev): -46.3590 -46.3590 -19.0469 -19.0469 -18.3313 -18.3313 -18.2124 -18.2124 -17.5091 -17.5091 -0.7803 -0.7803 0.3500 0.3500 0.4485 0.4485 11.7272 11.7272 13.2650 13.2650 19.4610 19.4610 20.8005 20.8005 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 ( 1562 PWs) bands (ev): -46.3609 -46.3609 -19.0062 -19.0062 -18.3300 -18.3300 -18.2100 -18.2100 -17.5661 -17.5661 -0.6131 -0.6131 0.3828 0.3828 0.4939 0.4939 10.6321 10.6321 14.2846 14.2846 19.4073 19.4073 21.1118 21.1118 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 ( 1562 PWs) bands (ev): -46.3647 -46.3647 -18.9041 -18.9041 -18.3258 -18.3258 -18.2047 -18.2047 -17.7037 -17.7037 -0.2459 -0.2459 0.4764 0.4764 0.5734 0.5734 9.2563 9.2563 15.6249 15.6249 19.5197 19.5197 21.1097 21.1097 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 ( 1550 PWs) bands (ev): -46.3687 -46.3687 -18.7602 -18.7602 -18.3210 -18.3210 -18.1984 -18.1984 -17.8858 -17.8858 0.1866 0.1866 0.5922 0.5922 0.6522 0.6522 8.0807 8.0807 17.0759 17.0759 19.6970 19.6970 20.3940 20.3940 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 ( 1540 PWs) bands (ev): -46.3671 -46.3671 -18.8457 -18.8457 -18.3179 -18.3179 -18.1971 -18.1971 -17.7902 -17.7902 -0.0436 -0.0436 0.5857 0.5857 0.6250 0.6250 8.5281 8.5281 16.2962 16.2962 20.3384 20.3384 20.3438 20.3438 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 ( 1545 PWs) bands (ev): -46.3674 -46.3674 -18.7916 -18.7916 -18.3237 -18.3237 -18.2028 -18.2028 -17.8417 -17.8417 0.0587 0.0587 0.5709 0.5709 0.6100 0.6100 8.4335 8.4335 16.6210 16.6210 20.0183 20.0184 20.0932 20.0932 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 ( 1559 PWs) bands (ev): -46.3655 -46.3655 -18.7811 -18.7811 -18.3334 -18.3334 -18.2139 -18.2139 -17.8324 -17.8324 -0.0761 -0.0761 0.5138 0.5138 0.5532 0.5532 8.9898 8.9898 16.1312 16.1312 20.0254 20.0254 20.0397 20.0397 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 ( 1560 PWs) bands (ev): -46.3621 -46.3621 -18.8205 -18.8205 -18.3394 -18.3394 -18.2215 -18.2215 -17.7715 -17.7715 -0.3269 -0.3269 0.4172 0.4172 0.4699 0.4699 10.0477 10.0477 15.2082 15.2082 19.0595 19.0595 20.2075 20.2079 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 ( 1565 PWs) bands (ev): -46.3590 -46.3590 -18.8762 -18.8762 -18.3468 -18.3468 -18.2291 -18.2291 -17.6883 -17.6883 -0.5154 -0.5154 0.2560 0.2560 0.4097 0.4097 11.3688 11.3688 14.2627 14.2627 18.0860 18.0860 20.4087 20.4088 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 ( 1561 PWs) bands (ev): -46.3575 -46.3575 -18.9211 -18.9211 -18.3543 -18.3543 -18.2329 -18.2329 -17.6204 -17.6204 -0.5758 -0.5758 0.1149 0.1149 0.3972 0.3972 12.4974 12.4974 13.4359 13.4359 17.5587 17.5587 20.6285 20.6287 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 ( 1562 PWs) bands (ev): -46.3584 -46.3584 -18.9441 -18.9441 -18.3543 -18.3543 -18.2284 -18.2284 -17.5967 -17.5967 -0.5296 -0.5296 0.1045 0.1045 0.4334 0.4334 11.7347 11.7347 14.1050 14.1050 17.5844 17.5844 20.9588 20.9588 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 ( 1556 PWs) bands (ev): -46.3613 -46.3613 -18.9394 -18.9394 -18.3422 -18.3422 -18.2174 -18.2174 -17.6281 -17.6281 -0.4194 -0.4194 0.2614 0.2614 0.5022 0.5022 10.4230 10.4230 14.9222 14.9222 18.3277 18.3277 21.4877 21.4877 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 ( 1562 PWs) bands (ev): -46.3647 -46.3647 -18.9041 -18.9041 -18.3258 -18.3258 -18.2047 -18.2047 -17.7037 -17.7037 -0.2459 -0.2459 0.4764 0.4764 0.5734 0.5734 9.2563 9.2563 15.6249 15.6249 19.5197 19.5197 21.1097 21.1097 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 ( 1540 PWs) bands (ev): -46.3628 -46.3628 -19.0008 -19.0008 -18.3203 -18.3203 -18.2011 -18.2011 -17.5930 -17.5930 -0.5376 -0.5376 0.5017 0.5017 0.5408 0.5408 9.9075 9.9075 14.6944 14.6944 20.6961 20.6961 20.7085 20.7085 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 ( 1571 PWs) bands (ev): -46.3633 -46.3633 -18.9308 -18.9308 -18.3267 -18.3267 -18.2076 -18.2076 -17.6673 -17.6673 -0.3837 -0.3837 0.4757 0.4757 0.5205 0.5205 9.7128 9.7128 15.1414 15.1414 20.1091 20.1091 20.3215 20.3215 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 ( 1560 PWs) bands (ev): -46.3621 -46.3621 -18.8205 -18.8205 -18.3394 -18.3394 -18.2215 -18.2215 -17.7715 -17.7715 -0.3269 -0.3269 0.4172 0.4172 0.4699 0.4699 10.0477 10.0477 15.2082 15.2082 19.0595 19.0595 20.2075 20.2076 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 ( 1580 PWs) bands (ev): -46.3599 -46.3599 -18.7187 -18.7187 -18.3473 -18.3473 -18.2319 -18.2319 -17.8719 -17.8719 -0.4209 -0.4209 0.3806 0.3806 0.4199 0.4199 10.8433 10.8433 14.7978 14.7978 17.7608 17.7608 20.2550 20.2575 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 ( 1575 PWs) bands (ev): -46.3575 -46.3575 -18.6793 -18.6793 -18.3582 -18.3582 -18.2447 -18.2447 -17.8916 -17.8916 -0.4899 -0.4899 0.2672 0.2672 0.3590 0.3590 11.9936 11.9936 14.3098 14.3098 16.5813 16.5813 20.2323 20.2327 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 ( 1566 PWs) bands (ev): -46.3562 -46.3562 -18.7251 -18.7251 -18.3821 -18.3821 -18.2551 -18.2551 -17.8014 -17.8014 -0.4235 -0.4235 0.0113 0.0113 0.3458 0.3458 13.2409 13.2409 13.8067 13.8067 15.8437 15.8437 20.0790 20.0790 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 ( 1568 PWs) bands (ev): -46.3566 -46.3566 -18.8346 -18.8346 -18.3799 -18.3799 -18.2466 -18.2466 -17.6831 -17.6831 -0.3098 -0.3098 -0.1886 -0.1886 0.3756 0.3756 12.8887 12.8887 14.0402 14.0402 16.1228 16.1228 20.6852 20.6855 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 ( 1562 PWs) bands (ev): -46.3584 -46.3584 -18.9441 -18.9441 -18.3543 -18.3543 -18.2284 -18.2284 -17.5967 -17.5967 -0.5296 -0.5296 0.1045 0.1045 0.4334 0.4334 11.7347 11.7347 14.1050 14.1050 17.5844 17.5844 20.9588 20.9588 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 ( 1562 PWs) bands (ev): -46.3609 -46.3609 -19.0062 -19.0062 -18.3300 -18.3300 -18.2100 -18.2100 -17.5661 -17.5661 -0.6131 -0.6131 0.3828 0.3828 0.4939 0.4939 10.6321 10.6321 14.2846 14.2846 19.4073 19.4073 21.1118 21.1118 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 ( 1544 PWs) bands (ev): -46.3599 -46.3599 -19.0817 -19.0817 -18.3227 -18.3227 -18.2038 -18.2038 -17.4835 -17.4835 -0.8253 -0.8253 0.4477 0.4477 0.4866 0.4866 11.1945 11.1945 13.4330 13.4330 20.7864 20.7864 20.8034 20.8034 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 ( 1563 PWs) bands (ev): -46.3600 -46.3600 -19.0209 -19.0209 -18.3299 -18.3299 -18.2114 -18.2114 -17.5460 -17.5460 -0.6966 -0.6966 0.3880 0.3880 0.4578 0.4578 11.0808 11.0808 13.8538 13.8538 19.7288 19.7288 20.5667 20.5667 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 ( 1565 PWs) bands (ev): -46.3590 -46.3590 -18.8762 -18.8762 -18.3468 -18.3468 -18.2291 -18.2291 -17.6883 -17.6883 -0.5154 -0.5154 0.2560 0.2560 0.4097 0.4097 11.3688 11.3688 14.2627 14.2627 18.0860 18.0860 20.4087 20.4088 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 ( 1575 PWs) bands (ev): -46.3575 -46.3575 -18.6793 -18.6793 -18.3582 -18.3582 -18.2447 -18.2447 -17.8916 -17.8916 -0.4899 -0.4899 0.2672 0.2672 0.3590 0.3590 11.9936 11.9936 14.3098 14.3098 16.5813 16.5813 20.2323 20.2324 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 ( 1576 PWs) bands (ev): -46.3562 -46.3562 -18.5142 -18.5142 -18.3351 -18.3351 -18.2436 -18.2436 -18.0999 -18.0999 -0.5452 -0.5452 0.2988 0.2988 0.3380 0.3380 12.9277 12.9277 14.1245 14.1245 15.2613 15.2613 20.3978 20.3978 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 0.5132-0.7258 ( 1572 PWs) bands (ev): -46.3557 -46.3557 -18.5203 -18.5203 -18.3831 -18.3831 -18.2698 -18.2698 -18.0157 -18.0157 -0.5119 -0.5119 0.2016 0.2016 0.3178 0.3178 13.8473 13.8473 14.0006 14.0006 14.5426 14.5426 20.1447 20.1447 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 ( 1566 PWs) bands (ev): -46.3562 -46.3562 -18.7251 -18.7251 -18.3821 -18.3821 -18.2551 -18.2551 -17.8014 -17.8014 -0.4235 -0.4235 0.0113 0.0113 0.3458 0.3458 13.2409 13.2409 13.8067 13.8067 15.8437 15.8437 20.0790 20.0790 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 ( 1561 PWs) bands (ev): -46.3575 -46.3575 -18.9211 -18.9211 -18.3543 -18.3543 -18.2329 -18.2329 -17.6204 -17.6204 -0.5758 -0.5758 0.1149 0.1149 0.3972 0.3972 12.4974 12.4974 13.4359 13.4359 17.5587 17.5587 20.6285 20.6287 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 ( 1546 PWs) bands (ev): -46.3590 -46.3590 -19.0469 -19.0469 -18.3313 -18.3313 -18.2124 -18.2124 -17.5091 -17.5091 -0.7803 -0.7803 0.3500 0.3500 0.4485 0.4485 11.7272 11.7272 13.2650 13.2650 19.4610 19.4610 20.8005 20.8005 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 ( 1545 PWs) bands (ev): -46.3674 -46.3674 -18.7916 -18.7916 -18.3237 -18.3237 -18.2028 -18.2028 -17.8417 -17.8417 0.0587 0.0587 0.5709 0.5709 0.6100 0.6100 8.4335 8.4335 16.6210 16.6210 20.0183 20.0183 20.0932 20.0932 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 ( 1550 PWs) bands (ev): -46.3687 -46.3687 -18.7602 -18.7602 -18.3210 -18.3210 -18.1984 -18.1984 -17.8858 -17.8858 0.1866 0.1866 0.5922 0.5922 0.6522 0.6522 8.0807 8.0807 17.0759 17.0759 19.6970 19.6970 20.3940 20.3940 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 ( 1556 PWs) bands (ev): -46.3643 -46.3643 -18.8598 -18.8598 -18.3320 -18.3320 -18.2115 -18.2115 -17.7431 -17.7431 -0.2119 -0.2119 0.4498 0.4498 0.5420 0.5420 9.3795 9.3795 15.6848 15.6848 19.3336 19.3336 20.8763 20.8763 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 ( 1564 PWs) bands (ev): -46.3606 -46.3606 -18.9237 -18.9237 -18.3411 -18.3411 -18.2205 -18.2205 -17.6456 -17.6456 -0.4697 -0.4697 0.3001 0.3001 0.4614 0.4614 10.6655 10.6655 14.6722 14.6722 18.6132 18.6132 20.4063 20.4063 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 ( 1556 PWs) bands (ev): -46.3583 -46.3583 -18.9599 -18.9599 -18.3462 -18.3462 -18.2269 -18.2269 -17.5875 -17.5875 -0.6198 -0.6198 0.2032 0.2032 0.4056 0.4056 11.9604 11.9604 13.6490 13.6490 18.2337 18.2337 20.0146 20.0146 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 ( 1571 PWs) bands (ev): -46.3633 -46.3633 -18.9308 -18.9308 -18.3267 -18.3267 -18.2076 -18.2076 -17.6673 -17.6673 -0.3837 -0.3837 0.4757 0.4757 0.5205 0.5205 9.7128 9.7128 15.1414 15.1414 20.1091 20.1091 20.3215 20.3215 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 ( 1562 PWs) bands (ev): -46.3647 -46.3647 -18.9041 -18.9041 -18.3258 -18.3258 -18.2047 -18.2047 -17.7037 -17.7037 -0.2459 -0.2459 0.4764 0.4764 0.5734 0.5734 9.2563 9.2563 15.6249 15.6249 19.5197 19.5197 21.1097 21.1097 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 ( 1556 PWs) bands (ev): -46.3643 -46.3643 -18.8598 -18.8598 -18.3320 -18.3320 -18.2115 -18.2115 -17.7431 -17.7431 -0.2119 -0.2119 0.4498 0.4498 0.5420 0.5420 9.3795 9.3795 15.6848 15.6848 19.3336 19.3337 20.8763 20.8764 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 ( 1560 PWs) bands (ev): -46.3621 -46.3621 -18.8205 -18.8205 -18.3394 -18.3394 -18.2215 -18.2215 -17.7715 -17.7715 -0.3269 -0.3269 0.4172 0.4172 0.4699 0.4699 10.0477 10.0477 15.2082 15.2082 19.0595 19.0595 20.2075 20.2077 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 ( 1562 PWs) bands (ev): -46.3593 -46.3593 -18.7999 -18.7999 -18.3512 -18.3512 -18.2345 -18.2345 -17.7693 -17.7693 -0.4393 -0.4393 0.2959 0.2959 0.3882 0.3882 11.1373 11.1373 14.6298 14.6298 17.8157 17.8157 19.7095 19.7095 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 ( 1561 PWs) bands (ev): -46.3571 -46.3571 -18.8034 -18.8034 -18.3664 -18.3664 -18.2501 -18.2501 -17.7315 -17.7315 -0.4519 -0.4519 0.1039 0.1039 0.3233 0.3233 12.4233 12.4233 14.0449 14.0449 16.9227 16.9227 19.1048 19.1048 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 ( 1557 PWs) bands (ev): -46.3566 -46.3566 -18.8354 -18.8354 -18.3736 -18.3736 -18.2522 -18.2522 -17.6826 -17.6826 -0.3967 -0.3967 -0.0518 -0.0518 0.3253 0.3253 13.0282 13.0282 13.7262 13.7262 16.6403 16.6403 19.0231 19.0231 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 ( 1565 PWs) bands (ev): -46.3580 -46.3580 -18.8848 -18.8848 -18.3624 -18.3624 -18.2388 -18.2388 -17.6498 -17.6498 -0.4432 -0.4432 0.0596 0.0596 0.3834 0.3834 11.8952 11.8952 14.3094 14.3094 17.2554 17.2554 19.6038 19.6038 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 ( 1564 PWs) bands (ev): -46.3606 -46.3606 -18.9237 -18.9237 -18.3411 -18.3411 -18.2205 -18.2205 -17.6456 -17.6456 -0.4697 -0.4697 0.3001 0.3001 0.4614 0.4614 10.6655 10.6655 14.6722 14.6722 18.6132 18.6132 20.4063 20.4063 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 ( 1563 PWs) bands (ev): -46.3600 -46.3600 -19.0209 -19.0209 -18.3299 -18.3299 -18.2114 -18.2114 -17.5460 -17.5460 -0.6966 -0.6966 0.3880 0.3880 0.4578 0.4578 11.0808 11.0808 13.8538 13.8538 19.7288 19.7288 20.5667 20.5667 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 ( 1562 PWs) bands (ev): -46.3609 -46.3609 -19.0062 -19.0062 -18.3300 -18.3300 -18.2100 -18.2100 -17.5661 -17.5661 -0.6131 -0.6131 0.3828 0.3828 0.4939 0.4939 10.6321 10.6321 14.2846 14.2846 19.4073 19.4073 21.1118 21.1118 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 ( 1564 PWs) bands (ev): -46.3606 -46.3606 -18.9237 -18.9237 -18.3411 -18.3411 -18.2205 -18.2205 -17.6456 -17.6456 -0.4697 -0.4697 0.3001 0.3001 0.4614 0.4614 10.6655 10.6655 14.6722 14.6722 18.6132 18.6132 20.4063 20.4063 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 ( 1562 PWs) bands (ev): -46.3593 -46.3593 -18.7999 -18.7999 -18.3512 -18.3512 -18.2345 -18.2345 -17.7693 -17.7693 -0.4393 -0.4393 0.2959 0.2959 0.3882 0.3882 11.1373 11.1373 14.6298 14.6298 17.8157 17.8158 19.7095 19.7095 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 ( 1575 PWs) bands (ev): -46.3575 -46.3575 -18.6793 -18.6793 -18.3582 -18.3582 -18.2447 -18.2447 -17.8916 -17.8916 -0.4899 -0.4899 0.2672 0.2672 0.3590 0.3590 11.9936 11.9936 14.3098 14.3098 16.5813 16.5813 20.2323 20.2324 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 ( 1565 PWs) bands (ev): -46.3561 -46.3561 -18.6201 -18.6201 -18.3804 -18.3804 -18.2690 -18.2690 -17.9086 -17.9086 -0.4718 -0.4718 0.1992 0.1992 0.2656 0.2656 13.1254 13.1254 14.0771 14.0771 15.5384 15.5384 19.3387 19.3387 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 ( 1570 PWs) bands (ev): -46.3557 -46.3557 -18.6890 -18.6890 -18.3961 -18.3961 -18.2741 -18.2741 -17.8077 -17.8077 -0.3442 -0.3442 -0.0337 -0.0337 0.2599 0.2599 13.8039 13.8039 13.8945 13.8945 15.3823 15.3823 18.6989 18.6989 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 ( 1557 PWs) bands (ev): -46.3566 -46.3566 -18.8354 -18.8354 -18.3736 -18.3736 -18.2522 -18.2522 -17.6826 -17.6826 -0.3967 -0.3967 -0.0518 -0.0518 0.3253 0.3253 13.0282 13.0282 13.7262 13.7262 16.6403 16.6403 19.0231 19.0231 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 ( 1556 PWs) bands (ev): -46.3583 -46.3583 -18.9599 -18.9599 -18.3462 -18.3462 -18.2269 -18.2269 -17.5875 -17.5875 -0.6198 -0.6198 0.2032 0.2032 0.4056 0.4056 11.9604 11.9604 13.6490 13.6490 18.2337 18.2337 20.0146 20.0146 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 ( 1546 PWs) bands (ev): -46.3590 -46.3590 -19.0469 -19.0469 -18.3313 -18.3313 -18.2124 -18.2124 -17.5091 -17.5091 -0.7803 -0.7803 0.3500 0.3500 0.4485 0.4485 11.7272 11.7272 13.2650 13.2650 19.4610 19.4610 20.8005 20.8005 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 ( 1556 PWs) bands (ev): -46.3583 -46.3583 -18.9599 -18.9599 -18.3462 -18.3462 -18.2269 -18.2269 -17.5875 -17.5875 -0.6198 -0.6198 0.2032 0.2032 0.4056 0.4056 11.9604 11.9604 13.6490 13.6490 18.2337 18.2337 20.0146 20.0146 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 ( 1561 PWs) bands (ev): -46.3571 -46.3571 -18.8034 -18.8034 -18.3664 -18.3664 -18.2501 -18.2501 -17.7315 -17.7315 -0.4519 -0.4519 0.1039 0.1039 0.3233 0.3233 12.4233 12.4233 14.0449 14.0449 16.9227 16.9227 19.1048 19.1048 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 ( 1565 PWs) bands (ev): -46.3561 -46.3561 -18.6201 -18.6201 -18.3804 -18.3804 -18.2690 -18.2690 -17.9086 -17.9086 -0.4718 -0.4718 0.1992 0.1992 0.2656 0.2656 13.1254 13.1254 14.0771 14.0771 15.5384 15.5384 19.3387 19.3387 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 ( 1572 PWs) bands (ev): -46.3557 -46.3557 -18.5203 -18.5203 -18.3831 -18.3831 -18.2698 -18.2698 -18.0157 -18.0157 -0.5119 -0.5119 0.2016 0.2016 0.3178 0.3178 13.8473 13.8473 14.0006 14.0006 14.5426 14.5426 20.1447 20.1447 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 ( 1565 PWs) bands (ev): -46.3590 -46.3590 -18.8762 -18.8762 -18.3468 -18.3468 -18.2291 -18.2291 -17.6883 -17.6883 -0.5154 -0.5154 0.2560 0.2560 0.4097 0.4097 11.3688 11.3688 14.2627 14.2627 18.0860 18.0860 20.4087 20.4087 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 ( 1564 PWs) bands (ev): -46.3606 -46.3606 -18.9237 -18.9237 -18.3411 -18.3411 -18.2205 -18.2205 -17.6456 -17.6456 -0.4697 -0.4697 0.3001 0.3001 0.4614 0.4614 10.6655 10.6655 14.6722 14.6722 18.6132 18.6132 20.4063 20.4063 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 ( 1556 PWs) bands (ev): -46.3613 -46.3613 -18.9394 -18.9394 -18.3422 -18.3422 -18.2174 -18.2174 -17.6281 -17.6281 -0.4194 -0.4194 0.2614 0.2614 0.5022 0.5022 10.4230 10.4230 14.9222 14.9222 18.3277 18.3277 21.4877 21.4877 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 ( 1561 PWs) bands (ev): -46.3571 -46.3571 -18.8034 -18.8034 -18.3664 -18.3664 -18.2501 -18.2501 -17.7315 -17.7315 -0.4519 -0.4519 0.1039 0.1039 0.3233 0.3233 12.4233 12.4233 14.0449 14.0449 16.9227 16.9227 19.1048 19.1048 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 ( 1572 PWs) bands (ev): -46.3559 -46.3559 -18.7371 -18.7371 -18.3897 -18.3897 -18.2779 -18.2779 -17.7546 -17.7546 -0.2819 -0.2819 -0.0641 -0.0641 0.1997 0.1997 13.4966 13.4966 13.9801 13.9801 16.1362 16.1362 17.9091 17.9091 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 ( 1561 PWs) bands (ev): -46.3575 -46.3575 -18.9211 -18.9211 -18.3543 -18.3543 -18.2329 -18.2329 -17.6204 -17.6204 -0.5758 -0.5758 0.1149 0.1149 0.3972 0.3972 12.4974 12.4974 13.4359 13.4359 17.5587 17.5587 20.6285 20.6285 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 ( 1556 PWs) bands (ev): -46.3583 -46.3583 -18.9599 -18.9599 -18.3462 -18.3462 -18.2269 -18.2269 -17.5875 -17.5875 -0.6198 -0.6198 0.2032 0.2032 0.4056 0.4056 11.9604 11.9604 13.6490 13.6490 18.2337 18.2337 20.0146 20.0146 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 ( 1562 PWs) bands (ev): -46.3584 -46.3584 -18.9441 -18.9441 -18.3543 -18.3543 -18.2284 -18.2284 -17.5967 -17.5967 -0.5296 -0.5296 0.1045 0.1045 0.4334 0.4334 11.7347 11.7347 14.1050 14.1050 17.5844 17.5844 20.9588 20.9588 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 ( 1565 PWs) bands (ev): -46.3580 -46.3580 -18.8848 -18.8848 -18.3624 -18.3624 -18.2388 -18.2388 -17.6498 -17.6498 -0.4432 -0.4432 0.0596 0.0596 0.3834 0.3834 11.8952 11.8952 14.3094 14.3094 17.2554 17.2554 19.6038 19.6038 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 ( 1561 PWs) bands (ev): -46.3571 -46.3571 -18.8034 -18.8034 -18.3664 -18.3664 -18.2501 -18.2501 -17.7315 -17.7315 -0.4519 -0.4519 0.1039 0.1039 0.3233 0.3233 12.4233 12.4233 14.0449 14.0449 16.9227 16.9227 19.1048 19.1048 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 ( 1566 PWs) bands (ev): -46.3562 -46.3562 -18.7251 -18.7251 -18.3821 -18.3821 -18.2551 -18.2551 -17.8014 -17.8014 -0.4235 -0.4235 0.0113 0.0113 0.3458 0.3458 13.2409 13.2409 13.8067 13.8067 15.8437 15.8437 20.0790 20.0790 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 ( 1570 PWs) bands (ev): -46.3557 -46.3557 -18.6890 -18.6890 -18.3961 -18.3961 -18.2741 -18.2741 -17.8077 -17.8077 -0.3442 -0.3442 -0.0337 -0.0337 0.2599 0.2599 13.8039 13.8039 13.8945 13.8945 15.3823 15.3823 18.6989 18.6989 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 ( 1572 PWs) bands (ev): -46.3559 -46.3559 -18.7371 -18.7371 -18.3897 -18.3897 -18.2779 -18.2779 -17.7546 -17.7546 -0.2819 -0.2819 -0.0641 -0.0641 0.1997 0.1997 13.4966 13.4966 13.9801 13.9801 16.1362 16.1362 17.9091 17.9091 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 ( 1557 PWs) bands (ev): -46.3566 -46.3566 -18.8354 -18.8354 -18.3736 -18.3736 -18.2522 -18.2522 -17.6826 -17.6826 -0.3967 -0.3967 -0.0518 -0.0518 0.3253 0.3253 13.0282 13.0282 13.7262 13.7262 16.6403 16.6403 19.0231 19.0231 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 ( 1568 PWs) bands (ev): -46.3566 -46.3566 -18.8346 -18.8346 -18.3799 -18.3799 -18.2466 -18.2466 -17.6831 -17.6831 -0.3098 -0.3098 -0.1886 -0.1886 0.3756 0.3756 12.8887 12.8887 14.0402 14.0402 16.1228 16.1228 20.6849 20.6856 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 ( 1557 PWs) bands (ev): -46.3566 -46.3566 -18.8354 -18.8354 -18.3736 -18.3736 -18.2522 -18.2522 -17.6826 -17.6826 -0.3967 -0.3967 -0.0518 -0.0518 0.3253 0.3253 13.0282 13.0282 13.7262 13.7262 16.6403 16.6403 19.0231 19.0231 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 4.5363 ev ! total energy = -146.27444801 Ry Harris-Foulkes estimate = -146.27444801 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.21859357 Ry hartree contribution = 52.13579740 Ry xc contribution = -24.55673720 Ry ewald contribution = -83.63491465 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaF.save init_run : 0.52s CPU 0.58s WALL ( 1 calls) electrons : 11.86s CPU 12.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.51s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.45s CPU 10.92s WALL ( 7 calls) sum_band : 1.38s CPU 1.39s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.02s CPU 0.01s WALL ( 8 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 : 10.28s CPU 10.62s WALL ( 595 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 595 calls) addusdens : 0.00s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 6.20s CPU 6.28s WALL ( 2123 calls) s_psi : 0.06s CPU 0.08s WALL ( 2123 calls) g_psi : 0.00s CPU 0.01s WALL ( 1443 calls) cdiaghg : 3.72s CPU 3.92s WALL ( 2038 calls) cegterg:over : 0.19s CPU 0.25s WALL ( 1443 calls) cegterg:upda : 0.22s CPU 0.19s WALL ( 1443 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 595 calls) cdiaghg:chol : 0.21s CPU 0.22s WALL ( 2038 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2038 calls) cdiaghg:para : 0.34s CPU 0.29s WALL ( 4076 calls) Called by h_psi: h_psi:vloc : 5.92s CPU 6.02s WALL ( 2123 calls) h_psi:vnl : 0.27s CPU 0.25s WALL ( 2123 calls) add_vuspsi : 0.14s CPU 0.10s WALL ( 2123 calls) General routines calbec : 0.17s CPU 0.20s WALL ( 2718 calls) fft : 0.02s CPU 0.02s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 6.72s CPU 6.85s WALL ( 171644 calls) interpolate : 0.00s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 3.46s CPU 3.45s WALL ( 171936 calls) PWSCF : 14.18s CPU 16.29s WALL This run was terminated on: 18:14:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=