Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:40 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 26 16 5 532 261 45 Max 28 17 6 534 272 48 Sum 955 595 187 19195 9577 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.5743 a.u. unit-cell volume = 200.9240 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 6.574291 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 F 7.00 18.99840 F( 1.00) Ag 11.00 107.86820 Ag( 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: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9577 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.03 Mb ( 37, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 534) G-vector shells 0.00 Mb ( 191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 17.99960, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 18.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.7 secs total energy = -132.90801704 Ry Harris-Foulkes estimate = -133.02748725 Ry estimated scf accuracy < 0.16567242 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.8 secs total energy = -132.92206495 Ry Harris-Foulkes estimate = -133.04667309 Ry estimated scf accuracy < 0.27997240 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.7 secs total energy = -132.98023907 Ry Harris-Foulkes estimate = -132.98472866 Ry estimated scf accuracy < 0.00947110 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 2.1 total cpu time spent up to now is 11.7 secs total energy = -132.98212338 Ry Harris-Foulkes estimate = -132.98230765 Ry estimated scf accuracy < 0.00061350 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 2.4 total cpu time spent up to now is 13.7 secs total energy = -132.98222426 Ry Harris-Foulkes estimate = -132.98224327 Ry estimated scf accuracy < 0.00004548 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.7 total cpu time spent up to now is 15.4 secs total energy = -132.98223107 Ry Harris-Foulkes estimate = -132.98223112 Ry estimated scf accuracy < 0.00000034 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.3 total cpu time spent up to now is 18.0 secs total energy = -132.98223137 Ry Harris-Foulkes estimate = -132.98223139 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.2 total cpu time spent up to now is 19.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -15.5333 -15.5333 3.3258 3.3258 3.3978 3.3978 3.3978 3.3978 4.6038 4.6038 4.6038 4.6038 5.0457 5.0457 5.3185 5.3185 5.3185 5.3185 6.1878 6.1878 22.2878 22.2878 24.3505 24.3505 24.8235 24.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1215 PWs) bands (ev): -15.5137 -15.5137 2.9586 2.9586 3.1402 3.1402 3.1575 3.1575 4.7016 4.7016 4.7376 4.7376 5.1223 5.1223 5.5239 5.5239 5.5444 5.5444 6.7291 6.7291 21.0068 21.0068 23.1303 23.1303 23.6343 23.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1203 PWs) bands (ev): -15.4639 -15.4639 2.2392 2.2392 2.7301 2.7301 2.7393 2.7393 4.8931 4.8931 4.9584 4.9584 5.2974 5.2974 5.9874 5.9874 6.0173 6.0173 7.9261 7.9261 18.2490 18.2490 21.7229 21.7229 22.1186 22.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1194 PWs) bands (ev): -15.4067 -15.4067 1.6390 1.6390 2.3739 2.3739 2.3964 2.3964 5.1093 5.1093 5.1655 5.1655 5.5063 5.5063 6.4443 6.4443 6.4658 6.4658 9.4053 9.4053 15.5935 15.5935 20.4527 20.4527 20.8474 20.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1188 PWs) bands (ev): -15.3691 -15.3691 1.3093 1.3093 2.1797 2.1797 2.2073 2.2073 5.2589 5.2589 5.2960 5.2960 5.6542 5.6542 6.7200 6.7200 6.7323 6.7323 11.0405 11.0405 13.3390 13.3390 19.7355 19.7355 20.1289 20.1289 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 0.9565 0.9565 0.8990 0.8990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1215 PWs) bands (ev): -15.5137 -15.5137 2.9586 2.9586 3.1402 3.1402 3.1575 3.1575 4.7016 4.7016 4.7376 4.7376 5.1223 5.1223 5.5239 5.5239 5.5444 5.5444 6.7291 6.7291 21.0068 21.0068 23.1303 23.1303 23.6343 23.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1219 PWs) bands (ev): -15.5081 -15.5081 2.6924 2.6924 3.2229 3.2229 3.2792 3.2792 4.6031 4.6031 4.8326 4.8326 5.1564 5.1564 5.3621 5.3621 5.5799 5.5799 7.0081 7.0081 21.4896 21.4896 22.2646 22.2646 22.7781 22.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1209 PWs) bands (ev): -15.4705 -15.4705 2.2204 2.2204 2.9137 2.9137 2.9964 2.9964 4.6809 4.6809 5.0191 5.0191 5.3047 5.3047 5.6092 5.6092 5.8812 5.8812 7.9880 7.9880 19.2778 19.2778 21.1051 21.1051 21.5791 21.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1206 PWs) bands (ev): -15.4182 -15.4182 1.7873 1.7873 2.4725 2.4725 2.6209 2.6209 4.8754 4.8754 5.2023 5.2023 5.4975 5.4975 6.0592 6.0592 6.3037 6.3037 9.2783 9.2783 16.5521 16.5521 19.9701 19.9701 20.5764 20.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1197 PWs) bands (ev): -15.3756 -15.3756 1.4781 1.4781 2.2167 2.2167 2.3306 2.3306 5.1039 5.1039 5.3090 5.3090 5.6316 5.6316 6.4839 6.4839 6.5489 6.5489 10.8179 10.8179 14.1636 14.1636 19.1095 19.1095 19.9317 19.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1197 PWs) bands (ev): -15.3631 -15.3631 1.3829 1.3829 2.1874 2.1874 2.2143 2.2143 5.2422 5.2422 5.2927 5.2927 5.6532 5.6532 6.4983 6.4983 6.7349 6.7349 11.9263 11.9263 12.8473 12.8473 18.7329 18.7329 19.8770 19.8770 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 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1200 PWs) bands (ev): -15.3866 -15.3866 1.5440 1.5440 2.2474 2.2474 2.4097 2.4097 5.1166 5.1166 5.2395 5.2395 5.5807 5.5807 6.1953 6.1953 6.7136 6.7136 10.2893 10.2893 14.9067 14.9067 18.9027 18.9027 20.5060 20.5060 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 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1200 PWs) bands (ev): -15.4348 -15.4348 1.9335 1.9335 2.4678 2.4678 2.7716 2.7716 4.9164 4.9164 5.0851 5.0851 5.4314 5.4314 5.7744 5.7744 6.4306 6.4306 8.7760 8.7760 17.4345 17.4345 19.5110 19.5110 21.7407 21.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 1209 PWs) bands (ev): -15.4849 -15.4849 2.4688 2.4688 2.8067 2.8067 3.1140 3.1140 4.7547 4.7547 4.9013 4.9013 5.2478 5.2478 5.4842 5.4842 5.9792 5.9792 7.5106 7.5106 19.9538 19.9538 20.6734 20.6734 23.2347 23.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1203 PWs) bands (ev): -15.4639 -15.4639 2.2392 2.2392 2.7301 2.7301 2.7393 2.7393 4.8931 4.8931 4.9584 4.9584 5.2974 5.2974 5.9874 5.9874 6.0173 6.0173 7.9261 7.9261 18.2490 18.2490 21.7229 21.7229 22.1186 22.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1209 PWs) bands (ev): -15.4705 -15.4705 2.2204 2.2204 2.9137 2.9137 2.9964 2.9964 4.6809 4.6809 5.0191 5.0191 5.3047 5.3047 5.6092 5.6092 5.8812 5.8812 7.9880 7.9880 19.2778 19.2778 21.1051 21.1051 21.5791 21.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1199 PWs) bands (ev): -15.4513 -15.4513 1.9905 1.9905 3.0385 3.0385 3.1004 3.1004 4.4918 4.4918 5.1381 5.1381 5.3152 5.3152 5.5648 5.5648 5.7438 5.7438 8.7065 8.7065 19.3825 19.3825 20.5282 20.5282 20.7419 20.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1212 PWs) bands (ev): -15.4155 -15.4155 1.8218 1.8218 2.7822 2.7822 2.8769 2.8769 4.5449 4.5449 5.2573 5.2573 5.4939 5.4939 5.7549 5.7549 5.9182 5.9182 9.6998 9.6998 17.3526 17.3526 18.9354 18.9354 20.2182 20.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1198 PWs) bands (ev): -15.3795 -15.3795 1.7530 1.7530 2.3799 2.3799 2.5752 2.5752 4.7687 4.7687 5.3334 5.3334 5.6499 5.6499 6.0847 6.0847 6.1378 6.1378 10.9664 10.9664 15.2381 15.2381 17.7573 17.7573 19.7481 19.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1200 PWs) bands (ev): -15.3604 -15.3604 1.6942 1.6942 2.2221 2.2221 2.3406 2.3406 5.0345 5.0345 5.2993 5.2993 5.6517 5.6517 6.0939 6.0939 6.5104 6.5104 12.5355 12.5355 13.3897 13.3897 16.9837 16.9837 19.6739 19.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1190 PWs) bands (ev): -15.3671 -15.3671 1.6299 1.6299 2.2382 2.2382 2.3862 2.3862 5.1301 5.1301 5.2446 5.2446 5.5914 5.5914 5.9039 5.9039 6.7376 6.7376 11.6322 11.6322 14.5366 14.5366 16.7150 16.7150 20.0908 20.0908 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 0.8577 0.8577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1195 PWs) bands (ev): -15.3965 -15.3965 1.7013 1.7013 2.2870 2.2870 2.6395 2.6395 5.0066 5.0066 5.2041 5.2041 5.5324 5.5324 5.7261 5.7261 6.7077 6.7077 10.0875 10.0875 16.7076 16.7076 17.0538 17.0538 20.9130 20.9130 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 1200 PWs) bands (ev): -15.4348 -15.4348 1.9335 1.9335 2.4678 2.4678 2.7716 2.7716 4.9164 4.9164 5.0851 5.0851 5.4314 5.4314 5.7744 5.7744 6.4306 6.4306 8.7760 8.7760 17.4345 17.4345 19.5110 19.5110 21.7407 21.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1194 PWs) bands (ev): -15.4067 -15.4067 1.6390 1.6390 2.3739 2.3739 2.3964 2.3964 5.1093 5.1093 5.1655 5.1655 5.5063 5.5063 6.4443 6.4443 6.4658 6.4658 9.4053 9.4053 15.5935 15.5935 20.4527 20.4527 20.8474 20.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1206 PWs) bands (ev): -15.4182 -15.4182 1.7873 1.7873 2.4725 2.4725 2.6209 2.6209 4.8754 4.8754 5.2023 5.2023 5.4975 5.4975 6.0592 6.0592 6.3037 6.3037 9.2783 9.2783 16.5521 16.5521 19.9701 19.9701 20.5764 20.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 1212 PWs) bands (ev): -15.4155 -15.4155 1.8218 1.8218 2.7822 2.7822 2.8769 2.8769 4.5449 4.5449 5.2573 5.2573 5.4939 5.4939 5.7549 5.7549 5.9182 5.9182 9.6998 9.6998 17.3526 17.3526 18.9354 18.9354 20.2182 20.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1218 PWs) bands (ev): -15.4000 -15.4000 1.8452 1.8452 2.9519 2.9519 3.0136 3.0136 4.3230 4.3230 5.2448 5.2448 5.4133 5.4133 5.7588 5.7588 5.7684 5.7684 10.3690 10.3690 16.4043 16.4043 19.6483 19.6483 19.9164 19.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1203 PWs) bands (ev): -15.3789 -15.3789 1.9371 1.9371 2.7402 2.7402 2.8466 2.8466 4.4126 4.4126 5.2482 5.2482 5.5802 5.5802 5.7730 5.7730 5.8630 5.8630 11.2839 11.2839 15.2012 15.2012 17.9286 17.9286 19.5269 19.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1196 PWs) bands (ev): -15.3622 -15.3622 2.0732 2.0732 2.3251 2.3251 2.5849 2.5849 4.6922 4.6922 5.2475 5.2475 5.6841 5.6841 5.7895 5.7895 6.1458 6.1458 12.4299 12.4299 14.4555 14.4555 16.1251 16.1251 19.4567 19.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1196 PWs) bands (ev): -15.3575 -15.3575 1.8862 1.8862 2.2824 2.2824 2.3593 2.3593 4.9887 4.9887 5.2278 5.2278 5.6373 5.6373 5.7874 5.7874 6.5181 6.5181 12.8234 12.8234 14.6775 14.6775 15.0021 15.0021 19.6710 19.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1190 PWs) bands (ev): -15.3671 -15.3671 1.6299 1.6299 2.2382 2.2382 2.3862 2.3862 5.1301 5.1301 5.2446 5.2446 5.5914 5.5914 5.9039 5.9039 6.7376 6.7376 11.6322 11.6322 14.5366 14.5366 16.7150 16.7150 20.0908 20.0908 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 0.8577 0.8577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1200 PWs) bands (ev): -15.3866 -15.3866 1.5440 1.5440 2.2474 2.2474 2.4097 2.4097 5.1166 5.1166 5.2395 5.2395 5.5807 5.5807 6.1953 6.1953 6.7136 6.7136 10.2893 10.2893 14.9067 14.9067 18.9027 18.9027 20.5060 20.5060 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 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1188 PWs) bands (ev): -15.3691 -15.3691 1.3093 1.3093 2.1797 2.1797 2.2073 2.2073 5.2589 5.2589 5.2960 5.2960 5.6542 5.6542 6.7200 6.7200 6.7323 6.7323 11.0405 11.0405 13.3390 13.3390 19.7355 19.7355 20.1289 20.1289 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 0.9565 0.9565 0.8990 0.8990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1197 PWs) bands (ev): -15.3756 -15.3756 1.4781 1.4781 2.2167 2.2167 2.3306 2.3306 5.1039 5.1039 5.3090 5.3090 5.6316 5.6316 6.4839 6.4839 6.5489 6.5489 10.8179 10.8179 14.1636 14.1636 19.1095 19.1095 19.9317 19.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1198 PWs) bands (ev): -15.3795 -15.3795 1.7530 1.7530 2.3799 2.3799 2.5752 2.5752 4.7687 4.7687 5.3334 5.3334 5.6499 5.6499 6.0847 6.0847 6.1378 6.1378 10.9664 10.9664 15.2381 15.2381 17.7573 17.7573 19.7481 19.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1203 PWs) bands (ev): -15.3789 -15.3789 1.9371 1.9371 2.7402 2.7402 2.8466 2.8466 4.4126 4.4126 5.2482 5.2482 5.5802 5.5802 5.7730 5.7730 5.8630 5.8630 11.2839 11.2839 15.2012 15.2012 17.9286 17.9286 19.5269 19.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1190 PWs) bands (ev): -15.3742 -15.3742 2.0543 2.0543 2.9437 2.9437 3.0035 3.0035 4.2081 4.2081 5.0933 5.0933 5.4702 5.4702 5.7020 5.7020 5.8470 5.8470 11.7918 11.7918 14.2601 14.2601 19.1739 19.1739 19.5270 19.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1194 PWs) bands (ev): -15.3676 -15.3676 2.1251 2.1251 2.7334 2.7334 2.8508 2.8508 4.3603 4.3603 5.1115 5.1115 5.6050 5.6050 5.7036 5.7036 5.8850 5.8850 12.3095 12.3095 13.9413 13.9413 17.6322 17.6322 19.3276 19.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1196 PWs) bands (ev): -15.3622 -15.3622 2.0732 2.0732 2.3251 2.3251 2.5849 2.5849 4.6922 4.6922 5.2475 5.2475 5.6841 5.6841 5.7895 5.7895 6.1458 6.1458 12.4299 12.4299 14.4555 14.4555 16.1251 16.1251 19.4567 19.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1200 PWs) bands (ev): -15.3604 -15.3604 1.6942 1.6942 2.2221 2.2221 2.3406 2.3406 5.0345 5.0345 5.2993 5.2993 5.6517 5.6517 6.0939 6.0939 6.5104 6.5104 12.5355 12.5355 13.3897 13.3897 16.9837 16.9837 19.6739 19.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1197 PWs) bands (ev): -15.3631 -15.3631 1.3829 1.3829 2.1874 2.1874 2.2143 2.2143 5.2422 5.2422 5.2927 5.2927 5.6532 5.6532 6.4983 6.4983 6.7349 6.7349 11.9263 11.9263 12.8473 12.8473 18.7329 18.7329 19.8770 19.8770 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 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1209 PWs) bands (ev): -15.4705 -15.4705 2.2204 2.2204 2.9137 2.9137 2.9964 2.9964 4.6809 4.6809 5.0191 5.0191 5.3047 5.3047 5.6092 5.6092 5.8812 5.8812 7.9880 7.9880 19.2778 19.2778 21.1051 21.1051 21.5791 21.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1209 PWs) bands (ev): -15.4849 -15.4849 2.4688 2.4688 2.8067 2.8067 3.1140 3.1140 4.7547 4.7547 4.9013 4.9013 5.2478 5.2478 5.4842 5.4842 5.9792 5.9792 7.5106 7.5106 19.9538 19.9538 20.6734 20.6734 23.2347 23.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1210 PWs) bands (ev): -15.4337 -15.4337 1.9104 1.9104 2.6270 2.6270 2.9019 2.9019 4.7221 4.7221 5.1577 5.1577 5.4429 5.4429 5.6319 5.6319 6.2031 6.2031 9.0051 9.0051 18.3216 18.3216 18.6367 18.6367 21.2531 21.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1199 PWs) bands (ev): -15.3917 -15.3917 1.6997 1.6997 2.3433 2.3433 2.6040 2.6040 4.8934 4.8934 5.2691 5.2691 5.5785 5.5785 5.8580 5.8580 6.5147 6.5147 10.3190 10.3190 15.9151 15.9151 17.8982 17.8982 20.2649 20.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 1199 PWs) bands (ev): -15.3642 -15.3642 1.5991 1.5991 2.2227 2.2227 2.3314 2.3314 5.0995 5.0995 5.2857 5.2857 5.6362 5.6362 6.1328 6.1328 6.6158 6.6158 11.8972 11.8972 13.7476 13.7476 17.5584 17.5584 19.6130 19.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1206 PWs) bands (ev): -15.4182 -15.4182 1.7873 1.7873 2.4725 2.4725 2.6209 2.6209 4.8754 4.8754 5.2023 5.2023 5.4975 5.4975 6.0592 6.0592 6.3037 6.3037 9.2783 9.2783 16.5521 16.5521 19.9701 19.9701 20.5764 20.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1200 PWs) bands (ev): -15.4348 -15.4348 1.9335 1.9335 2.4678 2.4678 2.7716 2.7716 4.9164 4.9164 5.0851 5.0851 5.4314 5.4314 5.7744 5.7744 6.4306 6.4306 8.7760 8.7760 17.4345 17.4345 19.5110 19.5110 21.7407 21.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1210 PWs) bands (ev): -15.4337 -15.4337 1.9104 1.9104 2.6270 2.6270 2.9019 2.9019 4.7221 4.7221 5.1577 5.1577 5.4429 5.4429 5.6319 5.6319 6.2031 6.2031 9.0051 9.0051 18.3216 18.3216 18.6367 18.6367 21.2531 21.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1212 PWs) bands (ev): -15.4155 -15.4155 1.8218 1.8218 2.7822 2.7822 2.8769 2.8769 4.5449 4.5449 5.2573 5.2573 5.4939 5.4939 5.7549 5.7549 5.9182 5.9182 9.6998 9.6998 17.3526 17.3526 18.9354 18.9354 20.2182 20.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1208 PWs) bands (ev): -15.3887 -15.3887 1.8199 1.8199 2.5885 2.5885 2.7806 2.7806 4.5997 4.5997 5.2710 5.2710 5.5658 5.5658 5.7719 5.7719 6.0989 6.0989 10.6807 10.6807 16.1662 16.1662 17.6905 17.6905 19.5995 19.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1203 PWs) bands (ev): -15.3658 -15.3658 1.9046 1.9046 2.3336 2.3336 2.5407 2.5407 4.8121 4.8121 5.2622 5.2622 5.6213 5.6213 5.8294 5.8294 6.3043 6.3043 11.9355 11.9355 14.8538 14.8538 16.5890 16.5890 19.0007 19.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1188 PWs) bands (ev): -15.3575 -15.3575 1.8889 1.8889 2.2882 2.2882 2.3459 2.3459 5.0350 5.0350 5.1957 5.1957 5.6084 5.6084 5.8372 5.8372 6.4875 6.4875 12.8594 12.8594 14.0576 14.0576 15.9258 15.9258 18.9953 18.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1194 PWs) bands (ev): -15.3677 -15.3677 1.7489 1.7489 2.2756 2.2756 2.4754 2.4754 5.0116 5.0116 5.2362 5.2362 5.5832 5.5832 5.7908 5.7908 6.6031 6.6031 11.6624 11.6624 15.3511 15.3511 16.0492 16.0492 19.5392 19.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1199 PWs) bands (ev): -15.3917 -15.3917 1.6997 1.6997 2.3433 2.3433 2.6040 2.6040 4.8934 4.8934 5.2691 5.2691 5.5785 5.5785 5.8580 5.8580 6.5147 6.5147 10.3190 10.3190 15.9151 15.9151 17.8982 17.8982 20.2649 20.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 1197 PWs) bands (ev): -15.3756 -15.3756 1.4781 1.4781 2.2167 2.2167 2.3306 2.3306 5.1039 5.1039 5.3090 5.3090 5.6316 5.6316 6.4839 6.4839 6.5489 6.5489 10.8179 10.8179 14.1636 14.1636 19.1095 19.1095 19.9317 19.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1200 PWs) bands (ev): -15.3866 -15.3866 1.5440 1.5440 2.2474 2.2474 2.4097 2.4097 5.1166 5.1166 5.2395 5.2395 5.5807 5.5807 6.1953 6.1953 6.7136 6.7136 10.2893 10.2893 14.9067 14.9067 18.9027 18.9027 20.5060 20.5060 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 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1199 PWs) bands (ev): -15.3917 -15.3917 1.6997 1.6997 2.3433 2.3433 2.6040 2.6040 4.8934 4.8934 5.2691 5.2691 5.5785 5.5785 5.8580 5.8580 6.5147 6.5147 10.3190 10.3190 15.9151 15.9151 17.8982 17.8982 20.2649 20.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 1208 PWs) bands (ev): -15.3887 -15.3887 1.8199 1.8199 2.5885 2.5885 2.7806 2.7806 4.5997 4.5997 5.2710 5.2710 5.5658 5.5658 5.7719 5.7719 6.0989 6.0989 10.6807 10.6807 16.1662 16.1662 17.6905 17.6905 19.5995 19.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1203 PWs) bands (ev): -15.3789 -15.3789 1.9371 1.9371 2.7402 2.7402 2.8466 2.8466 4.4126 4.4126 5.2482 5.2482 5.5802 5.5802 5.7730 5.7730 5.8630 5.8630 11.2839 11.2839 15.2012 15.2012 17.9286 17.9286 19.5269 19.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1199 PWs) bands (ev): -15.3671 -15.3671 2.0792 2.0792 2.5935 2.5935 2.7450 2.7450 4.5159 4.5159 5.1511 5.1511 5.5879 5.5879 5.7708 5.7708 5.9819 5.9819 12.1225 12.1225 14.4445 14.4445 17.2853 17.2853 18.7571 18.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.6351 ( 1187 PWs) bands (ev): -15.3587 -15.3587 2.2070 2.2070 2.2633 2.2633 2.5350 2.5350 4.7762 4.7762 5.1602 5.1602 5.5701 5.5701 5.7747 5.7747 6.2292 6.2292 12.8259 12.8259 14.4701 14.4701 15.8578 15.8578 18.5532 18.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4990 ( 1188 PWs) bands (ev): -15.3575 -15.3575 1.8889 1.8889 2.2882 2.2882 2.3459 2.3459 5.0350 5.0350 5.1957 5.1957 5.6084 5.6084 5.8372 5.8372 6.4875 6.4875 12.8594 12.8594 14.0576 14.0576 15.9258 15.9258 18.9953 18.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1199 PWs) bands (ev): -15.3642 -15.3642 1.5991 1.5991 2.2227 2.2227 2.3314 2.3314 5.0995 5.0995 5.2857 5.2857 5.6362 5.6362 6.1328 6.1328 6.6158 6.6158 11.8972 11.8972 13.7476 13.7476 17.5584 17.5584 19.6130 19.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1197 PWs) bands (ev): -15.3631 -15.3631 1.3829 1.3829 2.1874 2.1874 2.2143 2.2143 5.2422 5.2422 5.2927 5.2927 5.6532 5.6532 6.4983 6.4983 6.7349 6.7349 11.9263 11.9263 12.8473 12.8473 18.7329 18.7329 19.8770 19.8770 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 0.8797 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1199 PWs) bands (ev): -15.3642 -15.3642 1.5991 1.5991 2.2227 2.2227 2.3314 2.3314 5.0995 5.0995 5.2857 5.2857 5.6362 5.6362 6.1328 6.1328 6.6158 6.6158 11.8972 11.8972 13.7476 13.7476 17.5584 17.5584 19.6130 19.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1203 PWs) bands (ev): -15.3658 -15.3658 1.9046 1.9046 2.3336 2.3336 2.5407 2.5407 4.8121 4.8121 5.2622 5.2622 5.6213 5.6213 5.8294 5.8294 6.3043 6.3043 11.9355 11.9355 14.8538 14.8538 16.5890 16.5890 19.0007 19.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1199 PWs) bands (ev): -15.3671 -15.3671 2.0792 2.0792 2.5935 2.5935 2.7450 2.7450 4.5159 4.5159 5.1511 5.1511 5.5879 5.5879 5.7708 5.7708 5.9819 5.9819 12.1225 12.1225 14.4445 14.4445 17.2853 17.2853 18.7571 18.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774-0.4082 ( 1194 PWs) bands (ev): -15.3676 -15.3676 2.1251 2.1251 2.7334 2.7334 2.8508 2.8508 4.3603 4.3603 5.1115 5.1115 5.6050 5.6050 5.7036 5.7036 5.8850 5.8850 12.3095 12.3095 13.9413 13.9413 17.6322 17.6322 19.3276 19.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1198 PWs) bands (ev): -15.3795 -15.3795 1.7530 1.7530 2.3799 2.3799 2.5752 2.5752 4.7687 4.7687 5.3334 5.3334 5.6499 5.6499 6.0847 6.0847 6.1378 6.1378 10.9664 10.9664 15.2381 15.2381 17.7573 17.7573 19.7481 19.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1199 PWs) bands (ev): -15.3917 -15.3917 1.6997 1.6997 2.3433 2.3433 2.6040 2.6040 4.8934 4.8934 5.2691 5.2691 5.5785 5.5785 5.8580 5.8580 6.5147 6.5147 10.3190 10.3190 15.9151 15.9151 17.8982 17.8982 20.2649 20.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1195 PWs) bands (ev): -15.3965 -15.3965 1.7013 1.7013 2.2870 2.2870 2.6395 2.6395 5.0066 5.0066 5.2041 5.2041 5.5324 5.5324 5.7261 5.7261 6.7077 6.7077 10.0875 10.0875 16.7076 16.7076 17.0538 17.0538 20.9130 20.9130 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 1203 PWs) bands (ev): -15.3658 -15.3658 1.9046 1.9046 2.3336 2.3336 2.5407 2.5407 4.8121 4.8121 5.2622 5.2622 5.6213 5.6213 5.8294 5.8294 6.3043 6.3043 11.9355 11.9355 14.8538 14.8538 16.5890 16.5890 19.0007 19.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1198 PWs) bands (ev): -15.3569 -15.3569 2.0971 2.0971 2.3111 2.3111 2.4141 2.4141 4.9711 4.9711 5.1174 5.1174 5.4948 5.4948 5.7825 5.7825 6.3667 6.3667 12.8646 12.8646 14.8576 14.8576 15.6017 15.6017 17.9919 17.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.0907 ( 1200 PWs) bands (ev): -15.3604 -15.3604 1.6942 1.6942 2.2221 2.2221 2.3406 2.3406 5.0345 5.0345 5.2993 5.2993 5.6517 5.6517 6.0939 6.0939 6.5104 6.5104 12.5355 12.5355 13.3897 13.3897 16.9837 16.9837 19.6739 19.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1199 PWs) bands (ev): -15.3642 -15.3642 1.5991 1.5991 2.2227 2.2227 2.3314 2.3314 5.0995 5.0995 5.2857 5.2857 5.6362 5.6362 6.1328 6.1328 6.6158 6.6158 11.8972 11.8972 13.7476 13.7476 17.5584 17.5584 19.6130 19.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1190 PWs) bands (ev): -15.3671 -15.3671 1.6299 1.6299 2.2382 2.2382 2.3862 2.3862 5.1301 5.1301 5.2446 5.2446 5.5914 5.5914 5.9039 5.9039 6.7376 6.7376 11.6322 11.6322 14.5366 14.5366 16.7150 16.7150 20.0908 20.0908 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 0.8577 0.8577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1194 PWs) bands (ev): -15.3677 -15.3677 1.7489 1.7489 2.2756 2.2756 2.4754 2.4754 5.0116 5.0116 5.2362 5.2362 5.5832 5.5832 5.7908 5.7908 6.6031 6.6031 11.6624 11.6624 15.3511 15.3511 16.0492 16.0492 19.5392 19.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1203 PWs) bands (ev): -15.3658 -15.3658 1.9046 1.9046 2.3336 2.3336 2.5407 2.5407 4.8121 4.8121 5.2622 5.2622 5.6213 5.6213 5.8294 5.8294 6.3043 6.3043 11.9355 11.9355 14.8538 14.8538 16.5890 16.5890 19.0007 19.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1196 PWs) bands (ev): -15.3622 -15.3622 2.0732 2.0732 2.3251 2.3251 2.5849 2.5849 4.6922 4.6922 5.2475 5.2475 5.6841 5.6841 5.7895 5.7895 6.1458 6.1458 12.4299 12.4299 14.4555 14.4555 16.1251 16.1251 19.4567 19.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1187 PWs) bands (ev): -15.3587 -15.3587 2.2070 2.2070 2.2633 2.2633 2.5350 2.5350 4.7762 4.7762 5.1602 5.1602 5.5701 5.5701 5.7747 5.7747 6.2292 6.2292 12.8259 12.8259 14.4701 14.4701 15.8578 15.8578 18.5532 18.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.1814 ( 1198 PWs) bands (ev): -15.3569 -15.3569 2.0971 2.0971 2.3111 2.3111 2.4141 2.4141 4.9711 4.9711 5.1174 5.1174 5.4948 5.4948 5.7825 5.7825 6.3667 6.3667 12.8646 12.8646 14.8576 14.8576 15.6017 15.6017 17.9919 17.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.0454 ( 1188 PWs) bands (ev): -15.3575 -15.3575 1.8889 1.8889 2.2882 2.2882 2.3459 2.3459 5.0350 5.0350 5.1957 5.1957 5.6084 5.6084 5.8372 5.8372 6.4875 6.4875 12.8594 12.8594 14.0576 14.0576 15.9258 15.9258 18.9953 18.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 1196 PWs) bands (ev): -15.3575 -15.3575 1.8862 1.8862 2.2824 2.2824 2.3593 2.3593 4.9887 4.9887 5.2278 5.2278 5.6373 5.6373 5.7874 5.7874 6.5181 6.5181 12.8234 12.8234 14.6775 14.6775 15.0021 15.0021 19.6710 19.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1188 PWs) bands (ev): -15.3575 -15.3575 1.8889 1.8889 2.2882 2.2882 2.3459 2.3459 5.0350 5.0350 5.1957 5.1957 5.6084 5.6084 5.8372 5.8372 6.4875 6.4875 12.8594 12.8594 14.0576 14.0576 15.9258 15.9258 18.9953 18.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7620 ev ! total energy = -132.98223137 Ry Harris-Foulkes estimate = -132.98223137 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.99647310 Ry hartree contribution = 31.85575516 Ry xc contribution = -31.95917265 Ry ewald contribution = -101.88226092 Ry smearing contrib. (-TS) = -0.00007986 Ry convergence has been achieved in 8 iterations Writing output data file AgF.save init_run : 0.63s CPU 0.69s WALL ( 1 calls) electrons : 16.72s CPU 17.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.93s CPU 14.56s WALL ( 9 calls) sum_band : 2.61s CPU 2.69s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.14s CPU 0.15s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1615 calls) cegterg : 13.54s CPU 13.98s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.81s WALL ( 765 calls) addusdens : 0.06s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 8.03s CPU 8.31s WALL ( 2484 calls) s_psi : 0.30s CPU 0.27s WALL ( 2484 calls) g_psi : 0.01s CPU 0.01s WALL ( 1634 calls) cdiaghg : 4.66s CPU 4.84s WALL ( 2314 calls) cegterg:over : 0.36s CPU 0.34s WALL ( 1634 calls) cegterg:upda : 0.20s CPU 0.25s WALL ( 1634 calls) cegterg:last : 0.15s CPU 0.13s WALL ( 765 calls) cdiaghg:chol : 0.30s CPU 0.26s WALL ( 2314 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 2314 calls) cdiaghg:para : 0.35s CPU 0.35s WALL ( 4628 calls) Called by h_psi: h_psi:vloc : 7.34s CPU 7.64s WALL ( 2484 calls) h_psi:vnl : 0.68s CPU 0.65s WALL ( 2484 calls) add_vuspsi : 0.36s CPU 0.35s WALL ( 2484 calls) General routines calbec : 0.39s CPU 0.39s WALL ( 3249 calls) fft : 0.04s CPU 0.04s WALL ( 273 calls) ffts : 0.00s CPU 0.00s WALL ( 72 calls) fftw : 8.22s CPU 8.56s WALL ( 238188 calls) interpolate : 0.01s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 4.37s CPU 4.59s WALL ( 238533 calls) PWSCF : 19.73s CPU 22.18s WALL This run was terminated on: 18:20: 2 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=