Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 8 650 650 103 Max 30 30 9 655 655 109 Sum 1069 1069 313 23505 23505 3839 bravais-lattice index = 14 lattice parameter (alat) = 6.1734 a.u. unit-cell volume = 166.3652 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 6.173420 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 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: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 178, 20) NL pseudopotentials 0.06 Mb ( 89, 42) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 178, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 11.99078, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 12.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.7 secs total energy = -62.17300629 Ry Harris-Foulkes estimate = -62.51179101 Ry estimated scf accuracy < 0.46288280 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 2.9 total cpu time spent up to now is 7.2 secs total energy = -62.24905963 Ry Harris-Foulkes estimate = -62.55704459 Ry estimated scf accuracy < 0.69336373 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 1.1 total cpu time spent up to now is 9.1 secs total energy = -62.35632901 Ry Harris-Foulkes estimate = -62.36224118 Ry estimated scf accuracy < 0.01057095 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-05, avg # of iterations = 3.8 total cpu time spent up to now is 12.5 secs total energy = -62.38076364 Ry Harris-Foulkes estimate = -62.40854051 Ry estimated scf accuracy < 0.07721913 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -62.39097887 Ry Harris-Foulkes estimate = -62.39104124 Ry estimated scf accuracy < 0.00135740 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.1 total cpu time spent up to now is 17.2 secs total energy = -62.39060900 Ry Harris-Foulkes estimate = -62.39098226 Ry estimated scf accuracy < 0.00113885 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 1.1 total cpu time spent up to now is 19.1 secs total energy = -62.39064792 Ry Harris-Foulkes estimate = -62.39069974 Ry estimated scf accuracy < 0.00012806 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.1 total cpu time spent up to now is 21.7 secs total energy = -62.39071352 Ry Harris-Foulkes estimate = -62.39070882 Ry estimated scf accuracy < 0.00000742 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-08, avg # of iterations = 1.6 total cpu time spent up to now is 23.7 secs total energy = -62.39070196 Ry Harris-Foulkes estimate = -62.39071486 Ry estimated scf accuracy < 0.00002596 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-08, avg # of iterations = 2.8 total cpu time spent up to now is 26.1 secs total energy = -62.39070770 Ry Harris-Foulkes estimate = -62.39070769 Ry estimated scf accuracy < 0.00000064 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 2.2 total cpu time spent up to now is 28.3 secs total energy = -62.39070763 Ry Harris-Foulkes estimate = -62.39070783 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 1.1 total cpu time spent up to now is 30.2 secs total energy = -62.39070773 Ry Harris-Foulkes estimate = -62.39070773 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 3.8 total cpu time spent up to now is 33.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -40.2050 -40.2050 -39.8754 -39.8754 -12.6916 -12.6916 2.7191 2.7191 2.7521 2.7521 2.7521 2.7521 8.0028 8.0028 14.6881 14.6881 14.6890 14.6890 14.6890 14.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2915 PWs) bands (ev): -40.1935 -40.1935 -39.8839 -39.8839 -12.6682 -12.6682 2.3279 2.3279 2.6732 2.6732 2.6944 2.6944 8.3390 8.3390 14.7055 14.7055 14.8636 14.8636 14.8646 14.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2917 PWs) bands (ev): -40.1609 -40.1609 -39.9089 -39.9089 -12.6065 -12.6065 1.4280 1.4280 2.5342 2.5342 2.5554 2.5554 9.1661 9.1661 14.5685 14.5685 15.1401 15.1401 15.1416 15.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2929 PWs) bands (ev): -40.1127 -40.1127 -39.9484 -39.9484 -12.5315 -12.5315 0.5568 0.5568 2.3878 2.3878 2.4085 2.4085 10.2740 10.2740 13.9830 13.9830 15.0737 15.0737 15.0747 15.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2935 PWs) bands (ev): -40.0563 -40.0563 -39.9992 -39.9992 -12.4795 -12.4795 0.0440 0.0440 2.2978 2.2978 2.3183 2.3183 11.5225 11.5225 12.9550 12.9550 14.8564 14.8564 14.8569 14.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2915 PWs) bands (ev): -40.1935 -40.1935 -39.8839 -39.8839 -12.6682 -12.6682 2.3278 2.3278 2.6732 2.6732 2.6944 2.6944 8.3390 8.3390 14.7055 14.7055 14.8636 14.8636 14.8646 14.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2918 PWs) bands (ev): -40.1901 -40.1901 -39.8864 -39.8864 -12.6608 -12.6608 2.4132 2.4132 2.5491 2.5491 2.5688 2.5688 8.4014 8.4014 14.8035 14.8035 14.8047 14.8047 15.0370 15.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2919 PWs) bands (ev): -40.1656 -40.1656 -39.9047 -39.9047 -12.6126 -12.6126 1.7251 1.7251 2.3700 2.3700 2.5032 2.5032 8.9317 8.9317 14.7617 14.7617 14.9916 14.9916 15.5389 15.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.1243 -40.1243 -39.9376 -39.9376 -12.5425 -12.5425 0.8626 0.8626 2.2142 2.2142 2.3794 2.3794 9.7798 9.7798 14.2379 14.2379 15.0893 15.0893 15.7845 15.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2945 PWs) bands (ev): -40.0728 -40.0728 -39.9824 -39.9824 -12.4823 -12.4823 0.2409 0.2409 2.1553 2.1553 2.2188 2.2188 10.8026 10.8026 13.3748 13.3748 15.0380 15.0380 15.5328 15.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2938 PWs) bands (ev): -40.0350 -40.0350 -40.0183 -40.0183 -12.4643 -12.4643 0.0680 0.0680 2.0959 2.0959 2.2173 2.2173 11.4660 11.4660 12.7230 12.7230 15.0940 15.0940 15.3582 15.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2935 PWs) bands (ev): -40.0895 -40.0895 -39.9677 -39.9677 -12.4989 -12.4989 0.3927 0.3927 2.0734 2.0734 2.3685 2.3685 10.6614 10.6614 13.3756 13.3756 15.3580 15.3580 15.4507 15.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2924 PWs) bands (ev): -40.1387 -40.1387 -39.9262 -39.9262 -12.5664 -12.5664 1.1015 1.1015 2.1717 2.1717 2.5502 2.5502 9.6214 9.6214 14.1504 14.1504 15.2456 15.2456 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2918 PWs) bands (ev): -40.1753 -40.1753 -39.8975 -39.8975 -12.6323 -12.6323 1.8896 1.8896 2.3990 2.3990 2.6789 2.6789 8.7936 8.7936 14.6231 14.6231 14.9557 14.9557 15.3651 15.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2917 PWs) bands (ev): -40.1609 -40.1609 -39.9089 -39.9089 -12.6065 -12.6065 1.4280 1.4280 2.5342 2.5342 2.5554 2.5554 9.1661 9.1661 14.5685 14.5685 15.1401 15.1401 15.1416 15.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2919 PWs) bands (ev): -40.1656 -40.1656 -39.9047 -39.9047 -12.6126 -12.6126 1.7251 1.7251 2.3700 2.3700 2.5032 2.5032 8.9317 8.9317 14.7617 14.7617 14.9916 14.9916 15.5389 15.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2906 PWs) bands (ev): -40.1519 -40.1519 -39.9140 -39.9140 -12.5826 -12.5826 1.8121 1.8121 2.1145 2.1145 2.1335 2.1335 8.8607 8.8607 15.1770 15.1770 15.1819 15.1819 16.0033 16.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2929 PWs) bands (ev): -40.1226 -40.1226 -39.9364 -39.9364 -12.5279 -12.5279 1.2174 1.2174 1.9238 1.9238 2.0459 2.0459 9.0608 9.0608 14.9666 14.9666 15.3988 15.3988 16.5218 16.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2947 PWs) bands (ev): -40.0824 -40.0824 -39.9701 -39.9701 -12.4722 -12.4722 0.6141 0.6141 1.8532 1.8532 1.9002 1.9002 9.6277 9.6277 14.2695 14.2695 15.4932 15.4932 16.4968 16.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2936 PWs) bands (ev): -40.0374 -40.0374 -40.0122 -40.0122 -12.4437 -12.4437 0.3144 0.3144 1.7079 1.7079 1.9400 1.9400 10.4003 10.4003 13.4143 13.4143 15.5736 15.5736 16.3378 16.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0583 -40.0583 -39.9934 -39.9934 -12.4584 -12.4584 0.3956 0.3956 1.6163 1.6163 2.1448 2.1448 10.8021 10.8021 12.9156 12.9156 15.8616 15.8616 16.1516 16.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2932 PWs) bands (ev): -40.1026 -40.1026 -39.9551 -39.9551 -12.5081 -12.5081 0.7378 0.7378 1.7577 1.7577 2.3863 2.3863 10.2948 10.2948 13.3919 13.3919 15.7679 15.7679 16.4755 16.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2924 PWs) bands (ev): -40.1387 -40.1387 -39.9262 -39.9262 -12.5664 -12.5664 1.1015 1.1015 2.1717 2.1717 2.5502 2.5502 9.6214 9.6214 14.1504 14.1504 15.2456 15.2456 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2929 PWs) bands (ev): -40.1127 -40.1127 -39.9484 -39.9484 -12.5315 -12.5315 0.5568 0.5568 2.3878 2.3878 2.4085 2.4085 10.2740 10.2740 13.9830 13.9830 15.0737 15.0737 15.0747 15.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.1243 -40.1243 -39.9376 -39.9376 -12.5425 -12.5425 0.8626 0.8626 2.2142 2.2142 2.3794 2.3794 9.7798 9.7798 14.2379 14.2379 15.0893 15.0893 15.7845 15.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2929 PWs) bands (ev): -40.1226 -40.1226 -39.9364 -39.9364 -12.5279 -12.5279 1.2174 1.2174 1.9238 1.9238 2.0459 2.0459 9.0608 9.0608 14.9666 14.9666 15.3988 15.3988 16.5218 16.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2918 PWs) bands (ev): -40.1084 -40.1084 -39.9453 -39.9453 -12.4937 -12.4937 1.3623 1.3623 1.6634 1.6634 1.6809 1.6809 8.4627 8.4627 15.7403 15.7403 15.7493 15.7493 16.6771 16.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0846 -40.0846 -39.9641 -39.9641 -12.4541 -12.4541 1.0283 1.0283 1.5445 1.5445 1.5653 1.5653 8.4593 8.4593 15.4676 15.4676 15.9454 15.9454 17.0563 17.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.0549 -40.0549 -39.9912 -39.9912 -12.4280 -12.4280 0.7350 0.7350 1.3485 1.3485 1.6296 1.6296 9.1182 9.1182 14.5848 14.5848 15.9940 15.9940 17.0533 17.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2950 PWs) bands (ev): -40.0240 -40.0240 -40.0234 -40.0234 -12.4297 -12.4297 0.5341 0.5341 1.3166 1.3166 1.8532 1.8532 10.0991 10.0991 13.5144 13.5144 15.9784 15.9784 16.7625 16.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0583 -40.0583 -39.9934 -39.9934 -12.4584 -12.4584 0.3956 0.3956 1.6163 1.6163 2.1448 2.1448 10.8021 10.8021 12.9156 12.9156 15.8616 15.8616 16.1516 16.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2935 PWs) bands (ev): -40.0895 -40.0895 -39.9677 -39.9677 -12.4989 -12.4989 0.3927 0.3927 2.0734 2.0734 2.3685 2.3685 10.6614 10.6614 13.3756 13.3756 15.3580 15.3580 15.4507 15.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2935 PWs) bands (ev): -40.0563 -40.0563 -39.9992 -39.9992 -12.4795 -12.4795 0.0440 0.0440 2.2978 2.2978 2.3183 2.3183 11.5225 11.5225 12.9550 12.9550 14.8564 14.8564 14.8569 14.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2945 PWs) bands (ev): -40.0728 -40.0728 -39.9824 -39.9824 -12.4823 -12.4823 0.2409 0.2409 2.1553 2.1553 2.2188 2.2188 10.8026 10.8026 13.3748 13.3748 15.0380 15.0380 15.5328 15.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2947 PWs) bands (ev): -40.0824 -40.0824 -39.9701 -39.9701 -12.4722 -12.4722 0.6141 0.6141 1.8532 1.8532 1.9002 1.9002 9.6277 9.6277 14.2695 14.2695 15.4932 15.4932 16.4968 16.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0846 -40.0846 -39.9641 -39.9641 -12.4541 -12.4541 1.0283 1.0283 1.5445 1.5445 1.5653 1.5653 8.4593 8.4593 15.4676 15.4676 15.9454 15.9454 17.0563 17.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2946 PWs) bands (ev): -40.0798 -40.0798 -39.9658 -39.9658 -12.4357 -12.4357 1.1646 1.1646 1.3893 1.3893 1.4058 1.4058 7.8324 7.8324 16.2006 16.2006 16.2124 16.2124 17.3235 17.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2942 PWs) bands (ev): -40.0695 -40.0695 -39.9751 -39.9751 -12.4251 -12.4251 1.1553 1.1553 1.1854 1.1854 1.4237 1.4237 8.1093 8.1093 15.7486 15.7486 16.2178 16.2178 17.3755 17.3755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.0549 -40.0549 -39.9912 -39.9912 -12.4280 -12.4280 0.7350 0.7350 1.3485 1.3485 1.6296 1.6296 9.1182 9.1182 14.5848 14.5848 15.9940 15.9940 17.0533 17.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2936 PWs) bands (ev): -40.0374 -40.0374 -40.0122 -40.0122 -12.4437 -12.4437 0.3144 0.3144 1.7079 1.7079 1.9400 1.9400 10.4003 10.4003 13.4143 13.4143 15.5736 15.5736 16.3378 16.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2938 PWs) bands (ev): -40.0350 -40.0350 -40.0183 -40.0183 -12.4643 -12.4643 0.0680 0.0680 2.0959 2.0959 2.2173 2.2173 11.4660 11.4660 12.7230 12.7230 15.0940 15.0940 15.3582 15.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2919 PWs) bands (ev): -40.1656 -40.1656 -39.9047 -39.9047 -12.6126 -12.6126 1.7251 1.7251 2.3700 2.3700 2.5032 2.5032 8.9317 8.9317 14.7617 14.7617 14.9916 14.9916 15.5389 15.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2918 PWs) bands (ev): -40.1753 -40.1753 -39.8975 -39.8975 -12.6323 -12.6323 1.8896 1.8896 2.3990 2.3990 2.6789 2.6789 8.7936 8.7936 14.6231 14.6231 14.9557 14.9557 15.3651 15.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2926 PWs) bands (ev): -40.1380 -40.1380 -39.9257 -39.9257 -12.5608 -12.5608 1.2804 1.2804 2.0176 2.0176 2.4064 2.4064 9.3539 9.3539 14.4091 14.4091 15.3477 15.3477 16.3482 16.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2946 PWs) bands (ev): -40.0973 -40.0973 -39.9590 -39.9590 -12.4982 -12.4982 0.6814 0.6814 1.8237 1.8237 2.2386 2.2386 10.0336 10.0336 13.7234 13.7234 15.6406 15.6406 16.2781 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2943 PWs) bands (ev): -40.0497 -40.0497 -40.0017 -40.0017 -12.4550 -12.4550 0.2803 0.2803 1.8138 1.8138 2.0479 2.0479 10.7345 10.7345 13.0657 13.0657 15.6382 15.6382 16.0136 16.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.1243 -40.1243 -39.9376 -39.9376 -12.5425 -12.5425 0.8626 0.8626 2.2142 2.2142 2.3794 2.3794 9.7798 9.7798 14.2379 14.2379 15.0893 15.0893 15.7845 15.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2924 PWs) bands (ev): -40.1387 -40.1387 -39.9262 -39.9262 -12.5664 -12.5664 1.1015 1.1015 2.1717 2.1717 2.5503 2.5503 9.6214 9.6214 14.1504 14.1504 15.2456 15.2456 15.8525 15.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2926 PWs) bands (ev): -40.1380 -40.1380 -39.9257 -39.9257 -12.5608 -12.5608 1.2804 1.2804 2.0176 2.0176 2.4064 2.4064 9.3539 9.3539 14.4091 14.4091 15.3477 15.3477 16.3482 16.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2929 PWs) bands (ev): -40.1226 -40.1226 -39.9364 -39.9364 -12.5279 -12.5279 1.2174 1.2174 1.9238 1.9238 2.0459 2.0459 9.0608 9.0608 14.9666 14.9666 15.3988 15.3988 16.5218 16.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2945 PWs) bands (ev): -40.0953 -40.0953 -39.9576 -39.9576 -12.4808 -12.4808 0.9582 0.9582 1.6159 1.6159 1.9028 1.9028 9.1022 9.1022 14.6150 14.6150 15.8996 15.8996 16.8298 16.8298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0606 -40.0606 -39.9877 -39.9877 -12.4411 -12.4411 0.6530 0.6530 1.5123 1.5123 1.7114 1.7114 9.6013 9.6013 13.8993 13.8993 16.1513 16.1513 16.7860 16.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0238 -40.0238 -40.0235 -40.0235 -12.4297 -12.4297 0.5145 0.5145 1.4298 1.4298 1.7493 1.7493 10.2347 10.2347 13.2019 13.2019 16.2333 16.2333 16.6378 16.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2952 PWs) bands (ev): -40.0620 -40.0620 -39.9885 -39.9885 -12.4529 -12.4529 0.5624 0.5624 1.4752 1.4752 1.9993 1.9993 10.3659 10.3659 13.1422 13.1422 16.2922 16.2922 16.3586 16.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2946 PWs) bands (ev): -40.0973 -40.0973 -39.9590 -39.9590 -12.4982 -12.4982 0.6814 0.6814 1.8237 1.8237 2.2386 2.2386 10.0336 10.0336 13.7234 13.7234 15.6406 15.6406 16.2781 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2945 PWs) bands (ev): -40.0728 -40.0728 -39.9824 -39.9824 -12.4823 -12.4823 0.2409 0.2409 2.1553 2.1553 2.2188 2.2188 10.8026 10.8026 13.3748 13.3748 15.0380 15.0380 15.5328 15.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2935 PWs) bands (ev): -40.0895 -40.0895 -39.9677 -39.9677 -12.4989 -12.4989 0.3927 0.3927 2.0734 2.0734 2.3685 2.3685 10.6614 10.6614 13.3756 13.3756 15.3580 15.3580 15.4507 15.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2946 PWs) bands (ev): -40.0973 -40.0973 -39.9590 -39.9590 -12.4982 -12.4982 0.6814 0.6814 1.8237 1.8237 2.2386 2.2386 10.0336 10.0336 13.7234 13.7234 15.6406 15.6406 16.2781 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2945 PWs) bands (ev): -40.0953 -40.0953 -39.9576 -39.9576 -12.4808 -12.4808 0.9582 0.9582 1.6159 1.6159 1.9028 1.9028 9.1022 9.1022 14.6150 14.6150 15.8996 15.8996 16.8298 16.8298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0846 -40.0846 -39.9641 -39.9641 -12.4541 -12.4541 1.0283 1.0283 1.5445 1.5445 1.5653 1.5653 8.4593 8.4593 15.4676 15.4676 15.9454 15.9454 17.0563 17.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2928 PWs) bands (ev): -40.0673 -40.0673 -39.9783 -39.9783 -12.4296 -12.4296 1.0155 1.0155 1.3654 1.3654 1.3857 1.3857 8.5497 8.5497 15.0212 15.0212 16.3394 16.3394 17.2276 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2947 PWs) bands (ev): -40.0461 -40.0461 -39.9990 -39.9990 -12.4195 -12.4195 0.8696 0.8696 1.2140 1.2140 1.4674 1.4674 9.3028 9.3028 14.0517 14.0517 16.4202 16.4202 17.0927 17.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0238 -40.0238 -40.0235 -40.0235 -12.4297 -12.4297 0.5145 0.5145 1.4298 1.4298 1.7493 1.7493 10.2347 10.2347 13.2019 13.2019 16.2333 16.2333 16.6378 16.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2943 PWs) bands (ev): -40.0497 -40.0497 -40.0017 -40.0017 -12.4550 -12.4550 0.2803 0.2803 1.8138 1.8138 2.0479 2.0479 10.7345 10.7345 13.0657 13.0657 15.6382 15.6382 16.0136 16.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2938 PWs) bands (ev): -40.0350 -40.0350 -40.0183 -40.0183 -12.4643 -12.4643 0.0680 0.0680 2.0959 2.0959 2.2173 2.2173 11.4660 11.4660 12.7230 12.7230 15.0940 15.0940 15.3582 15.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2943 PWs) bands (ev): -40.0497 -40.0497 -40.0017 -40.0017 -12.4550 -12.4550 0.2803 0.2803 1.8138 1.8138 2.0479 2.0479 10.7345 10.7345 13.0657 13.0657 15.6382 15.6382 16.0136 16.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0606 -40.0606 -39.9877 -39.9877 -12.4411 -12.4411 0.6530 0.6530 1.5123 1.5123 1.7114 1.7114 9.6013 9.6013 13.8993 13.8993 16.1513 16.1513 16.7860 16.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2928 PWs) bands (ev): -40.0673 -40.0673 -39.9783 -39.9783 -12.4296 -12.4296 1.0155 1.0155 1.3654 1.3654 1.3857 1.3857 8.5497 8.5497 15.0212 15.0212 16.3394 16.3394 17.2276 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2942 PWs) bands (ev): -40.0695 -40.0695 -39.9751 -39.9751 -12.4251 -12.4251 1.1553 1.1553 1.1854 1.1854 1.4237 1.4237 8.1093 8.1093 15.7486 15.7486 16.2178 16.2178 17.3755 17.3755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2947 PWs) bands (ev): -40.0824 -40.0824 -39.9701 -39.9701 -12.4722 -12.4722 0.6141 0.6141 1.8532 1.8532 1.9002 1.9002 9.6277 9.6277 14.2695 14.2695 15.4932 15.4932 16.4968 16.4968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2946 PWs) bands (ev): -40.0973 -40.0973 -39.9590 -39.9590 -12.4982 -12.4982 0.6814 0.6814 1.8237 1.8237 2.2386 2.2386 10.0336 10.0336 13.7234 13.7234 15.6406 15.6406 16.2781 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2932 PWs) bands (ev): -40.1026 -40.1026 -39.9551 -39.9551 -12.5081 -12.5081 0.7378 0.7378 1.7577 1.7577 2.3863 2.3863 10.2948 10.2948 13.3919 13.3919 15.7679 15.7679 16.4755 16.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0606 -40.0606 -39.9877 -39.9877 -12.4411 -12.4411 0.6530 0.6530 1.5123 1.5123 1.7114 1.7114 9.6013 9.6013 13.8993 13.8993 16.1513 16.1513 16.7860 16.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2957 PWs) bands (ev): -40.0354 -40.0354 -40.0102 -40.0102 -12.4200 -12.4200 0.7949 0.7949 1.2975 1.2975 1.4241 1.4241 9.8949 9.8949 13.2746 13.2746 16.6825 16.6825 16.8495 16.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2936 PWs) bands (ev): -40.0374 -40.0374 -40.0122 -40.0122 -12.4437 -12.4437 0.3144 0.3144 1.7079 1.7079 1.9400 1.9400 10.4003 10.4003 13.4143 13.4143 15.5736 15.5736 16.3378 16.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2943 PWs) bands (ev): -40.0497 -40.0497 -40.0017 -40.0017 -12.4550 -12.4550 0.2803 0.2803 1.8138 1.8138 2.0479 2.0479 10.7345 10.7345 13.0657 13.0657 15.6382 15.6382 16.0136 16.0136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0583 -40.0583 -39.9934 -39.9934 -12.4584 -12.4584 0.3956 0.3956 1.6163 1.6163 2.1448 2.1448 10.8021 10.8021 12.9156 12.9156 15.8616 15.8616 16.1516 16.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2952 PWs) bands (ev): -40.0620 -40.0620 -39.9885 -39.9885 -12.4529 -12.4529 0.5624 0.5624 1.4752 1.4752 1.9993 1.9993 10.3659 10.3659 13.1422 13.1422 16.2922 16.2922 16.3585 16.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2940 PWs) bands (ev): -40.0606 -40.0606 -39.9877 -39.9877 -12.4411 -12.4411 0.6530 0.6530 1.5123 1.5123 1.7114 1.7114 9.6013 9.6013 13.8993 13.8993 16.1513 16.1513 16.7860 16.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2933 PWs) bands (ev): -40.0549 -40.0549 -39.9912 -39.9912 -12.4280 -12.4280 0.7350 0.7350 1.3485 1.3485 1.6296 1.6296 9.1182 9.1182 14.5848 14.5848 15.9940 15.9940 17.0533 17.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2947 PWs) bands (ev): -40.0461 -40.0461 -39.9990 -39.9990 -12.4195 -12.4195 0.8696 0.8696 1.2140 1.2140 1.4674 1.4674 9.3028 9.3028 14.0517 14.0517 16.4202 16.4202 17.0927 17.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2957 PWs) bands (ev): -40.0354 -40.0354 -40.0102 -40.0102 -12.4200 -12.4200 0.7949 0.7949 1.2975 1.2975 1.4241 1.4241 9.8949 9.8949 13.2746 13.2746 16.6825 16.6825 16.8495 16.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0238 -40.0238 -40.0235 -40.0235 -12.4297 -12.4297 0.5145 0.5145 1.4298 1.4298 1.7493 1.7493 10.2347 10.2347 13.2019 13.2019 16.2333 16.2333 16.6378 16.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2950 PWs) bands (ev): -40.0240 -40.0240 -40.0234 -40.0234 -12.4297 -12.4297 0.5341 0.5341 1.3166 1.3166 1.8532 1.8532 10.0991 10.0991 13.5144 13.5144 15.9784 15.9784 16.7625 16.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2948 PWs) bands (ev): -40.0238 -40.0238 -40.0235 -40.0235 -12.4297 -12.4297 0.5145 0.5145 1.4298 1.4298 1.7493 1.7493 10.2347 10.2347 13.2019 13.2019 16.2333 16.2333 16.6378 16.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.5962 ev ! total energy = -62.39070773 Ry Harris-Foulkes estimate = -62.39070774 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.35197495 Ry hartree contribution = 16.16493887 Ry xc contribution = -14.98520011 Ry ewald contribution = -37.21847154 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li2O.save init_run : 1.16s CPU 1.23s WALL ( 1 calls) electrons : 30.15s CPU 31.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 0.99s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.02s CPU 26.85s WALL ( 13 calls) sum_band : 4.05s CPU 4.12s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.03s WALL ( 14 calls) newd : 0.03s CPU 0.04s WALL ( 14 calls) mix_rho : 0.01s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 2295 calls) cegterg : 25.46s CPU 25.96s WALL ( 1105 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.22s WALL ( 1105 calls) addusdens : 0.02s CPU 0.02s WALL ( 13 calls) Called by *egterg: h_psi : 18.60s CPU 18.80s WALL ( 3833 calls) s_psi : 0.23s CPU 0.23s WALL ( 3833 calls) g_psi : 0.06s CPU 0.03s WALL ( 2643 calls) cdiaghg : 6.07s CPU 6.28s WALL ( 3748 calls) cegterg:over : 0.38s CPU 0.43s WALL ( 2643 calls) cegterg:upda : 0.36s CPU 0.38s WALL ( 2643 calls) cegterg:last : 0.15s CPU 0.19s WALL ( 1105 calls) cdiaghg:chol : 0.39s CPU 0.37s WALL ( 3748 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 3748 calls) cdiaghg:para : 0.41s CPU 0.48s WALL ( 7496 calls) Called by h_psi: h_psi:vloc : 17.86s CPU 18.09s WALL ( 3833 calls) h_psi:vnl : 0.72s CPU 0.68s WALL ( 3833 calls) add_vuspsi : 0.32s CPU 0.27s WALL ( 3833 calls) General routines calbec : 0.54s CPU 0.54s WALL ( 4938 calls) fft : 0.05s CPU 0.04s WALL ( 262 calls) fftw : 20.29s CPU 20.50s WALL ( 267716 calls) Parallel routines fft_scatter : 7.66s CPU 7.58s WALL ( 267978 calls) PWSCF : 33.19s CPU 35.39s WALL This run was terminated on: 20:16:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=