Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:14:22 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 15 5 546 238 42 Max 27 16 6 551 246 46 Sum 955 559 187 19747 8657 1591 bravais-lattice index = 14 lattice parameter (alat) = 6.5676 a.u. unit-cell volume = 200.3121 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.567610 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 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: 19747 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8657 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.03 Mb ( 36, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 550) G-vector shells 0.00 Mb ( 189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 15.99514, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 6.4 secs total energy = -107.48889785 Ry Harris-Foulkes estimate = -107.88333420 Ry estimated scf accuracy < 0.52747184 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.2 total cpu time spent up to now is 9.5 secs total energy = -107.41751405 Ry Harris-Foulkes estimate = -108.10936215 Ry estimated scf accuracy < 1.84299825 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.2 secs total energy = -107.76970853 Ry Harris-Foulkes estimate = -107.77414028 Ry estimated scf accuracy < 0.01564227 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-05, avg # of iterations = 5.1 total cpu time spent up to now is 15.2 secs total energy = -107.77251754 Ry Harris-Foulkes estimate = -107.77310615 Ry estimated scf accuracy < 0.00202319 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 5.2 total cpu time spent up to now is 18.7 secs total energy = -107.77307912 Ry Harris-Foulkes estimate = -107.77312513 Ry estimated scf accuracy < 0.00010797 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 3.4 total cpu time spent up to now is 21.4 secs total energy = -107.77310314 Ry Harris-Foulkes estimate = -107.77310603 Ry estimated scf accuracy < 0.00000724 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 4.3 total cpu time spent up to now is 24.4 secs total energy = -107.77310823 Ry Harris-Foulkes estimate = -107.77310885 Ry estimated scf accuracy < 0.00000108 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 3.9 total cpu time spent up to now is 27.3 secs total energy = -107.77310863 Ry Harris-Foulkes estimate = -107.77310875 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 29.2 secs total energy = -107.77310861 Ry Harris-Foulkes estimate = -107.77310865 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-10, avg # of iterations = 3.7 total cpu time spent up to now is 31.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -30.8528 -30.8528 -11.9112 -11.9112 -11.5286 -11.5286 -11.5286 -11.5286 -8.3165 -8.3165 7.0481 7.0481 7.0873 7.0873 7.0873 7.0873 11.2773 11.2773 13.1366 13.1367 13.1367 13.1370 13.1465 13.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.8440 -30.8440 -11.9600 -11.9600 -11.6056 -11.6056 -11.5341 -11.5341 -8.1866 -8.1866 6.6552 6.6552 6.9142 6.9142 6.9378 6.9378 11.8211 11.8211 13.0993 13.0993 13.3285 13.3285 13.3350 13.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.8218 -30.8218 -12.1358 -12.1358 -11.7156 -11.7156 -11.5478 -11.5478 -7.8886 -7.8886 5.8290 5.8290 6.5722 6.5722 6.5935 6.5935 12.9460 12.9460 13.1913 13.1913 13.8464 13.8464 13.8528 13.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.7964 -30.7964 -12.3682 -12.3682 -11.7686 -11.7686 -11.5631 -11.5631 -7.5869 -7.5869 5.0825 5.0825 6.2288 6.2288 6.2474 6.2474 13.3787 13.3787 14.2494 14.2494 14.5083 14.5083 14.5160 14.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -30.7797 -30.7797 -12.5173 -12.5173 -11.7896 -11.7896 -11.5729 -11.5729 -7.4048 -7.4048 4.6557 4.6557 6.0243 6.0243 6.0415 6.0415 13.7491 13.7491 14.9829 14.9829 14.9926 14.9926 15.0020 15.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.8440 -30.8440 -11.9600 -11.9600 -11.6056 -11.6056 -11.5341 -11.5341 -8.1866 -8.1866 6.6552 6.6552 6.9142 6.9142 6.9378 6.9378 11.8211 11.8211 13.0993 13.0993 13.3285 13.3286 13.3350 13.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1074 PWs) bands (ev): -30.8411 -30.8411 -11.9693 -11.9693 -11.6154 -11.6154 -11.5501 -11.5501 -8.1591 -8.1591 6.4255 6.4255 6.9694 6.9694 6.9955 6.9955 11.9007 11.9007 12.7483 12.7483 13.5504 13.5504 13.5582 13.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.8235 -30.8235 -12.0844 -12.0844 -11.7089 -11.7089 -11.5665 -11.5665 -7.9560 -7.9560 5.8620 5.8620 6.7080 6.7080 6.7875 6.7875 12.5482 12.5482 12.7423 12.7423 13.9930 13.9930 14.0703 14.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -30.7992 -30.7992 -12.2815 -12.2815 -11.7754 -11.7754 -11.5839 -11.5839 -7.6993 -7.6993 5.2970 5.2970 6.2989 6.2989 6.4616 6.4616 12.7601 12.7601 13.8649 13.8649 14.5393 14.5393 14.6954 14.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.7797 -30.7797 -12.4443 -12.4443 -11.8075 -11.8075 -11.5988 -11.5988 -7.5056 -7.5056 4.8864 4.8864 6.0392 6.0392 6.1744 6.1744 13.3017 13.3017 14.3627 14.3627 15.1237 15.1237 15.3482 15.3482 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 1.0000 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 ( 1096 PWs) bands (ev): -30.7741 -30.7741 -12.4911 -12.4911 -11.8174 -11.8174 -11.6021 -11.6021 -7.4454 -7.4454 4.7596 4.7596 6.0174 6.0174 6.0395 6.0395 13.7679 13.7679 14.2505 14.2505 15.0875 15.0875 15.6618 15.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1097 PWs) bands (ev): -30.7852 -30.7852 -12.4039 -12.4039 -11.8051 -11.8051 -11.5914 -11.5914 -7.5399 -7.5399 4.9711 4.9711 6.0920 6.0920 6.2257 6.2257 13.3897 13.3897 14.2606 14.2606 14.5945 14.5945 15.1635 15.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.8076 -30.8076 -12.2223 -12.2223 -11.7636 -11.7636 -11.5716 -11.5716 -7.7588 -7.7588 5.4729 5.4729 6.3257 6.3257 6.5682 6.5682 13.0019 13.0019 13.5117 13.5117 13.9531 13.9531 14.5596 14.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.8308 -30.8308 -12.0448 -12.0448 -11.6829 -11.6829 -11.5500 -11.5500 -8.0175 -8.0175 6.1261 6.1261 6.6529 6.6529 6.8698 6.8698 12.4712 12.4712 12.9441 12.9441 13.4765 13.4765 13.9101 13.9101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.8218 -30.8218 -12.1358 -12.1358 -11.7156 -11.7156 -11.5478 -11.5478 -7.8886 -7.8886 5.8290 5.8290 6.5722 6.5722 6.5935 6.5935 12.9460 12.9460 13.1913 13.1913 13.8463 13.8464 13.8528 13.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.8235 -30.8235 -12.0844 -12.0844 -11.7089 -11.7089 -11.5665 -11.5665 -7.9560 -7.9560 5.8620 5.8620 6.7080 6.7080 6.7875 6.7875 12.5482 12.5482 12.7423 12.7423 13.9930 13.9930 14.0703 14.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.8119 -30.8119 -12.1113 -12.1113 -11.7419 -11.7419 -11.6046 -11.6046 -7.9300 -7.9300 5.6053 5.6053 6.8038 6.8038 6.8317 6.8317 11.9354 11.9354 12.9282 12.9282 14.5337 14.5338 14.5438 14.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -30.7924 -30.7924 -12.2123 -12.2123 -11.7971 -11.7971 -11.6321 -11.6321 -7.8318 -7.8318 5.3949 5.3949 6.5583 6.5583 6.6592 6.6592 11.8040 11.8040 13.6932 13.6932 15.0221 15.0221 15.0748 15.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7740 -30.7740 -12.3206 -12.3206 -11.8453 -11.8453 -11.6571 -11.6571 -7.7092 -7.7092 5.2831 5.2831 6.1582 6.1582 6.4018 6.4018 12.2176 12.2176 14.4279 14.4279 15.3416 15.3416 15.4201 15.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.7654 -30.7654 -12.3762 -12.3762 -11.8814 -11.8814 -11.6645 -11.6645 -7.6121 -7.6121 5.1786 5.1786 5.9853 5.9853 6.1787 6.1787 13.0017 13.0017 14.2351 14.2351 15.3763 15.3763 15.5434 15.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7708 -30.7708 -12.3647 -12.3647 -11.8859 -11.8859 -11.6454 -11.6454 -7.5814 -7.5814 5.1025 5.1025 6.0770 6.0770 6.1235 6.1235 13.6190 13.6190 13.7965 13.7965 14.9301 14.9301 15.2548 15.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7875 -30.7875 -12.3057 -12.3057 -11.8381 -11.8381 -11.6103 -11.6103 -7.6365 -7.6365 5.1926 5.1926 6.1334 6.1334 6.3827 6.3827 13.1561 13.1561 13.9308 13.9308 14.3611 14.3611 14.9558 14.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.8076 -30.8076 -12.2223 -12.2223 -11.7636 -11.7636 -11.5716 -11.5716 -7.7588 -7.7588 5.4729 5.4729 6.3257 6.3257 6.5682 6.5682 13.0019 13.0019 13.5117 13.5117 13.9531 13.9531 14.5596 14.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.7964 -30.7964 -12.3682 -12.3682 -11.7686 -11.7686 -11.5631 -11.5631 -7.5869 -7.5869 5.0825 5.0825 6.2288 6.2288 6.2474 6.2474 13.3787 13.3787 14.2494 14.2494 14.5083 14.5083 14.5160 14.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -30.7992 -30.7992 -12.2815 -12.2815 -11.7754 -11.7754 -11.5839 -11.5839 -7.6993 -7.6993 5.2970 5.2970 6.2989 6.2989 6.4616 6.4616 12.7601 12.7601 13.8649 13.8649 14.5393 14.5393 14.6954 14.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -30.7924 -30.7924 -12.2123 -12.2123 -11.7971 -11.7971 -11.6321 -11.6321 -7.8318 -7.8318 5.3949 5.3949 6.5583 6.5583 6.6592 6.6592 11.8040 11.8040 13.6932 13.6932 15.0221 15.0224 15.0754 15.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1078 PWs) bands (ev): -30.7790 -30.7790 -12.2135 -12.2135 -11.8193 -11.8193 -11.6664 -11.6664 -7.9259 -7.9259 5.4485 5.4485 6.7029 6.7029 6.7333 6.7333 11.1999 11.1999 13.9354 13.9354 15.2995 15.5336 15.5340 15.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.7653 -30.7653 -12.2443 -12.2443 -11.8538 -11.8538 -11.6993 -11.6993 -7.9300 -7.9300 5.5583 5.5583 6.4837 6.4837 6.6115 6.6115 11.2497 11.2497 14.4972 14.4972 15.6131 15.6131 15.6280 15.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1100 PWs) bands (ev): -30.7578 -30.7578 -12.2571 -12.2571 -11.9163 -11.9163 -11.7207 -11.7207 -7.8377 -7.8377 5.6915 5.6915 6.0289 6.0289 6.4007 6.4007 11.8948 11.8948 14.7963 14.7963 15.2288 15.2288 15.7638 15.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1113 PWs) bands (ev): -30.7600 -30.7600 -12.2886 -12.2886 -11.9504 -11.9504 -11.6965 -11.6965 -7.6981 -7.6981 5.4477 5.4477 5.9633 5.9633 6.1952 6.1952 12.8725 12.8725 14.1803 14.1803 15.2464 15.2464 15.4015 15.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7708 -30.7708 -12.3647 -12.3647 -11.8859 -11.8859 -11.6454 -11.6454 -7.5814 -7.5814 5.1025 5.1025 6.0770 6.0770 6.1235 6.1235 13.6190 13.6190 13.7965 13.7965 14.9301 14.9301 15.2548 15.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1097 PWs) bands (ev): -30.7852 -30.7852 -12.4039 -12.4039 -11.8051 -11.8051 -11.5914 -11.5914 -7.5399 -7.5399 4.9711 4.9711 6.0920 6.0920 6.2257 6.2257 13.3897 13.3897 14.2606 14.2606 14.5945 14.5945 15.1635 15.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -30.7797 -30.7797 -12.5173 -12.5173 -11.7896 -11.7896 -11.5729 -11.5729 -7.4048 -7.4048 4.6557 4.6557 6.0243 6.0243 6.0415 6.0415 13.7490 13.7491 14.9829 14.9829 14.9926 14.9926 15.0020 15.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.7797 -30.7797 -12.4443 -12.4443 -11.8075 -11.8075 -11.5988 -11.5988 -7.5056 -7.5056 4.8864 4.8864 6.0392 6.0392 6.1744 6.1744 13.3017 13.3017 14.3627 14.3627 15.1237 15.1237 15.3482 15.3482 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 1.0000 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 ( 1090 PWs) bands (ev): -30.7740 -30.7740 -12.3206 -12.3206 -11.8453 -11.8453 -11.6571 -11.6571 -7.7092 -7.7092 5.2831 5.2831 6.1581 6.1581 6.4018 6.4018 12.2176 12.2176 14.4279 14.4279 15.3416 15.3416 15.4201 15.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.7653 -30.7653 -12.2443 -12.2443 -11.8538 -11.8538 -11.6993 -11.6993 -7.9300 -7.9300 5.5583 5.5583 6.4837 6.4837 6.6115 6.6115 11.2497 11.2497 14.4972 14.4972 15.6131 15.6131 15.6280 15.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1094 PWs) bands (ev): -30.7577 -30.7577 -12.2379 -12.2379 -11.8511 -11.8511 -11.7068 -11.7068 -8.0581 -8.0581 5.6985 5.6985 6.6756 6.6756 6.7079 6.7079 10.7885 10.7885 14.5694 14.5694 15.5553 15.5553 16.0858 16.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1100 PWs) bands (ev): -30.7547 -30.7547 -12.2341 -12.2341 -11.8720 -11.8720 -11.7308 -11.7308 -8.0193 -8.0193 5.7757 5.7757 6.4533 6.4533 6.6067 6.6067 11.0522 11.0522 14.7903 14.7903 15.6897 15.6898 15.7696 15.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1100 PWs) bands (ev): -30.7578 -30.7578 -12.2571 -12.2571 -11.9163 -11.9163 -11.7207 -11.7207 -7.8377 -7.8377 5.6915 5.6915 6.0289 6.0289 6.4007 6.4007 11.8948 11.8948 14.7963 14.7963 15.2288 15.2288 15.7638 15.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.7654 -30.7654 -12.3762 -12.3762 -11.8814 -11.8814 -11.6645 -11.6645 -7.6121 -7.6121 5.1786 5.1786 5.9853 5.9853 6.1787 6.1787 13.0017 13.0017 14.2351 14.2351 15.3763 15.3763 15.5434 15.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1096 PWs) bands (ev): -30.7741 -30.7741 -12.4911 -12.4911 -11.8174 -11.8174 -11.6021 -11.6021 -7.4454 -7.4454 4.7596 4.7596 6.0174 6.0174 6.0395 6.0395 13.7679 13.7679 14.2505 14.2505 15.0875 15.0875 15.6618 15.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.8235 -30.8235 -12.0844 -12.0844 -11.7089 -11.7089 -11.5665 -11.5665 -7.9560 -7.9560 5.8620 5.8620 6.7080 6.7080 6.7875 6.7875 12.5482 12.5482 12.7423 12.7423 13.9930 13.9932 14.0703 14.0706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.8308 -30.8308 -12.0448 -12.0448 -11.6829 -11.6829 -11.5500 -11.5500 -8.0175 -8.0175 6.1261 6.1261 6.6529 6.6529 6.8698 6.8698 12.4712 12.4712 12.9441 12.9441 13.4765 13.4765 13.9101 13.9101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1088 PWs) bands (ev): -30.8049 -30.8049 -12.1900 -12.1900 -11.7732 -11.7732 -11.5954 -11.5954 -7.8100 -7.8100 5.4804 5.4804 6.4588 6.4588 6.6628 6.6628 12.3971 12.3971 13.3950 13.3950 14.3823 14.3823 14.7070 14.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.7836 -30.7836 -12.3169 -12.3169 -11.8304 -11.8304 -11.6251 -11.6251 -7.6582 -7.6582 5.2007 5.2007 6.1721 6.1721 6.3818 6.3818 12.6802 12.6802 14.1078 14.1078 14.8769 14.8769 15.0910 15.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1095 PWs) bands (ev): -30.7697 -30.7697 -12.4016 -12.4016 -11.8582 -11.8582 -11.6468 -11.6468 -7.5660 -7.5660 5.0549 5.0549 6.0249 6.0249 6.1428 6.1428 13.3120 13.3120 14.0122 14.0122 15.2944 15.2944 15.4936 15.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1086 PWs) bands (ev): -30.7992 -30.7992 -12.2815 -12.2815 -11.7754 -11.7754 -11.5839 -11.5839 -7.6993 -7.6993 5.2970 5.2970 6.2989 6.2989 6.4616 6.4616 12.7601 12.7601 13.8649 13.8649 14.5393 14.5393 14.6954 14.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.8076 -30.8076 -12.2223 -12.2223 -11.7636 -11.7636 -11.5716 -11.5716 -7.7588 -7.7588 5.4729 5.4729 6.3257 6.3257 6.5682 6.5682 13.0019 13.0019 13.5117 13.5117 13.9531 13.9531 14.5596 14.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1088 PWs) bands (ev): -30.8049 -30.8049 -12.1900 -12.1900 -11.7732 -11.7732 -11.5954 -11.5954 -7.8100 -7.8100 5.4804 5.4804 6.4588 6.4588 6.6628 6.6628 12.3971 12.3971 13.3950 13.3950 14.3823 14.3823 14.7070 14.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1083 PWs) bands (ev): -30.7924 -30.7924 -12.2123 -12.2123 -11.7971 -11.7971 -11.6321 -11.6321 -7.8318 -7.8318 5.3949 5.3949 6.5583 6.5583 6.6592 6.6592 11.8040 11.8040 13.6932 13.6932 15.0221 15.0223 15.0761 15.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1077 PWs) bands (ev): -30.7758 -30.7758 -12.2565 -12.2565 -11.8420 -11.8420 -11.6715 -11.6715 -7.8132 -7.8132 5.3980 5.3980 6.3919 6.3919 6.5245 6.5245 11.7604 11.7604 14.2103 14.2103 15.2631 15.2631 15.4643 15.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7630 -30.7630 -12.2860 -12.2860 -11.8883 -11.8883 -11.7127 -11.7127 -7.7603 -7.7603 5.4797 5.4797 6.1021 6.1021 6.3124 6.3124 12.2638 12.2638 14.3571 14.3571 15.2001 15.2001 15.7447 15.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7599 -30.7599 -12.2983 -12.2983 -11.9212 -11.9212 -11.7157 -11.7157 -7.6978 -7.6978 5.4442 5.4442 6.0027 6.0027 6.1575 6.1575 13.1091 13.1091 13.7118 13.7118 15.2662 15.2662 15.6803 15.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7681 -30.7681 -12.3138 -12.3138 -11.8995 -11.8995 -11.6766 -11.6766 -7.6570 -7.6570 5.2722 5.2722 6.1029 6.1029 6.1892 6.1892 13.0368 13.0368 13.9071 13.9071 15.1291 15.1291 15.3068 15.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.7836 -30.7836 -12.3169 -12.3169 -11.8304 -11.8304 -11.6251 -11.6251 -7.6582 -7.6582 5.2007 5.2007 6.1721 6.1721 6.3818 6.3818 12.6802 12.6802 14.1078 14.1078 14.8769 14.8769 15.0910 15.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.7797 -30.7797 -12.4443 -12.4443 -11.8075 -11.8075 -11.5988 -11.5988 -7.5056 -7.5056 4.8864 4.8864 6.0392 6.0392 6.1743 6.1743 13.3017 13.3017 14.3627 14.3627 15.1237 15.1237 15.3482 15.3482 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 1.0000 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 ( 1097 PWs) bands (ev): -30.7852 -30.7852 -12.4039 -12.4039 -11.8051 -11.8051 -11.5914 -11.5914 -7.5399 -7.5399 4.9711 4.9711 6.0920 6.0920 6.2257 6.2257 13.3897 13.3897 14.2606 14.2606 14.5945 14.5945 15.1636 15.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.7836 -30.7836 -12.3170 -12.3170 -11.8304 -11.8304 -11.6251 -11.6251 -7.6582 -7.6582 5.2007 5.2007 6.1721 6.1721 6.3818 6.3818 12.6802 12.6802 14.1078 14.1078 14.8769 14.8769 15.0910 15.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1077 PWs) bands (ev): -30.7758 -30.7758 -12.2565 -12.2565 -11.8420 -11.8420 -11.6715 -11.6715 -7.8132 -7.8132 5.3980 5.3980 6.3919 6.3919 6.5245 6.5245 11.7604 11.7604 14.2103 14.2104 15.2631 15.2631 15.4643 15.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1082 PWs) bands (ev): -30.7653 -30.7653 -12.2443 -12.2443 -11.8538 -11.8538 -11.6993 -11.6993 -7.9300 -7.9300 5.5583 5.5583 6.4837 6.4837 6.6115 6.6115 11.2497 11.2497 14.4972 14.4972 15.6131 15.6131 15.6280 15.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7571 -30.7571 -12.2367 -12.2367 -11.8725 -11.8725 -11.7452 -11.7452 -7.9432 -7.9432 5.7223 5.7223 6.3544 6.3544 6.4744 6.4744 11.3961 11.3961 14.7520 14.7520 15.2666 15.2666 15.9434 15.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1096 PWs) bands (ev): -30.7549 -30.7549 -12.2313 -12.2313 -11.9142 -11.9142 -11.7683 -11.7683 -7.8473 -7.8473 5.8715 5.8715 5.9431 5.9431 6.3025 6.3025 12.1068 12.1068 14.4249 14.4249 15.0331 15.0331 16.0341 16.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7599 -30.7599 -12.2983 -12.2983 -11.9212 -11.9212 -11.7157 -11.7157 -7.6978 -7.6978 5.4442 5.4442 6.0027 6.0027 6.1575 6.1575 13.1091 13.1091 13.7118 13.7118 15.2662 15.2662 15.6803 15.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1095 PWs) bands (ev): -30.7697 -30.7697 -12.4016 -12.4016 -11.8582 -11.8582 -11.6468 -11.6468 -7.5660 -7.5660 5.0549 5.0549 6.0249 6.0249 6.1428 6.1428 13.3120 13.3120 14.0122 14.0122 15.2944 15.2944 15.4936 15.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1096 PWs) bands (ev): -30.7741 -30.7741 -12.4911 -12.4911 -11.8174 -11.8174 -11.6021 -11.6021 -7.4454 -7.4454 4.7596 4.7596 6.0174 6.0174 6.0395 6.0395 13.7679 13.7679 14.2505 14.2505 15.0875 15.0875 15.6618 15.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1095 PWs) bands (ev): -30.7697 -30.7697 -12.4016 -12.4016 -11.8582 -11.8582 -11.6468 -11.6468 -7.5660 -7.5660 5.0549 5.0549 6.0249 6.0249 6.1428 6.1428 13.3120 13.3120 14.0122 14.0122 15.2944 15.2944 15.4936 15.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7630 -30.7630 -12.2860 -12.2860 -11.8883 -11.8883 -11.7127 -11.7127 -7.7603 -7.7603 5.4797 5.4797 6.1021 6.1021 6.3124 6.3124 12.2638 12.2638 14.3571 14.3571 15.2001 15.2001 15.7447 15.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7571 -30.7571 -12.2367 -12.2367 -11.8725 -11.8725 -11.7452 -11.7452 -7.9432 -7.9432 5.7223 5.7223 6.3544 6.3544 6.4744 6.4744 11.3961 11.3961 14.7520 14.7520 15.2666 15.2666 15.9433 15.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1100 PWs) bands (ev): -30.7547 -30.7547 -12.2341 -12.2341 -11.8720 -11.8720 -11.7308 -11.7308 -8.0193 -8.0193 5.7757 5.7757 6.4533 6.4533 6.6067 6.6067 11.0522 11.0522 14.7903 14.7903 15.6897 15.6899 15.7695 15.7696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7740 -30.7740 -12.3206 -12.3206 -11.8453 -11.8453 -11.6571 -11.6571 -7.7092 -7.7092 5.2831 5.2831 6.1582 6.1582 6.4018 6.4018 12.2176 12.2176 14.4279 14.4279 15.3416 15.3416 15.4201 15.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1085 PWs) bands (ev): -30.7836 -30.7836 -12.3170 -12.3170 -11.8304 -11.8304 -11.6251 -11.6251 -7.6582 -7.6582 5.2007 5.2007 6.1721 6.1721 6.3818 6.3818 12.6802 12.6802 14.1078 14.1078 14.8769 14.8769 15.0910 15.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7875 -30.7875 -12.3057 -12.3057 -11.8381 -11.8381 -11.6103 -11.6103 -7.6365 -7.6365 5.1926 5.1926 6.1334 6.1334 6.3827 6.3827 13.1561 13.1561 13.9308 13.9308 14.3611 14.3611 14.9558 14.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7630 -30.7630 -12.2860 -12.2860 -11.8883 -11.8883 -11.7127 -11.7127 -7.7603 -7.7603 5.4797 5.4797 6.1021 6.1021 6.3124 6.3124 12.2638 12.2638 14.3571 14.3571 15.2001 15.2001 15.7447 15.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.7558 -30.7558 -12.2382 -12.2382 -11.9013 -11.9013 -11.7933 -11.7933 -7.7895 -7.7895 5.7327 5.7327 6.0615 6.0615 6.1109 6.1109 12.8075 12.8075 13.6455 13.6455 15.0527 15.0527 16.0612 16.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1089 PWs) bands (ev): -30.7654 -30.7654 -12.3762 -12.3762 -11.8814 -11.8814 -11.6645 -11.6645 -7.6121 -7.6121 5.1786 5.1786 5.9853 5.9853 6.1787 6.1787 13.0017 13.0017 14.2351 14.2351 15.3763 15.3763 15.5434 15.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1095 PWs) bands (ev): -30.7697 -30.7697 -12.4016 -12.4016 -11.8582 -11.8582 -11.6468 -11.6468 -7.5660 -7.5660 5.0549 5.0549 6.0249 6.0249 6.1428 6.1428 13.3120 13.3120 14.0122 14.0122 15.2944 15.2944 15.4936 15.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7708 -30.7708 -12.3647 -12.3647 -11.8859 -11.8859 -11.6454 -11.6454 -7.5814 -7.5814 5.1025 5.1025 6.0770 6.0770 6.1235 6.1235 13.6190 13.6190 13.7965 13.7965 14.9301 14.9301 15.2548 15.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1092 PWs) bands (ev): -30.7681 -30.7681 -12.3138 -12.3138 -11.8995 -11.8995 -11.6766 -11.6766 -7.6570 -7.6570 5.2722 5.2722 6.1029 6.1029 6.1892 6.1892 13.0368 13.0368 13.9071 13.9071 15.1291 15.1291 15.3068 15.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1090 PWs) bands (ev): -30.7630 -30.7630 -12.2860 -12.2860 -11.8883 -11.8883 -11.7127 -11.7127 -7.7603 -7.7603 5.4797 5.4797 6.1021 6.1021 6.3124 6.3124 12.2638 12.2638 14.3571 14.3571 15.2001 15.2001 15.7447 15.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1100 PWs) bands (ev): -30.7578 -30.7578 -12.2571 -12.2571 -11.9163 -11.9163 -11.7207 -11.7207 -7.8377 -7.8377 5.6915 5.6915 6.0289 6.0289 6.4007 6.4007 11.8948 11.8948 14.7963 14.7963 15.2288 15.2288 15.7638 15.7639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1096 PWs) bands (ev): -30.7549 -30.7549 -12.2313 -12.2313 -11.9142 -11.9142 -11.7683 -11.7683 -7.8473 -7.8473 5.8715 5.8715 5.9431 5.9431 6.3025 6.3025 12.1068 12.1068 14.4249 14.4249 15.0331 15.0331 16.0341 16.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1093 PWs) bands (ev): -30.7558 -30.7558 -12.2382 -12.2382 -11.9013 -11.9013 -11.7933 -11.7933 -7.7895 -7.7895 5.7327 5.7327 6.0615 6.0615 6.1109 6.1109 12.8075 12.8075 13.6455 13.6455 15.0527 15.0527 16.0612 16.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7599 -30.7599 -12.2983 -12.2983 -11.9212 -11.9212 -11.7157 -11.7157 -7.6978 -7.6978 5.4442 5.4442 6.0027 6.0027 6.1575 6.1575 13.1091 13.1091 13.7118 13.7118 15.2662 15.2662 15.6803 15.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1113 PWs) bands (ev): -30.7600 -30.7600 -12.2886 -12.2886 -11.9504 -11.9504 -11.6965 -11.6965 -7.6981 -7.6981 5.4477 5.4477 5.9633 5.9633 6.1952 6.1952 12.8725 12.8725 14.1803 14.1803 15.2464 15.2464 15.4015 15.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1091 PWs) bands (ev): -30.7599 -30.7599 -12.2983 -12.2983 -11.9212 -11.9212 -11.7157 -11.7157 -7.6978 -7.6978 5.4442 5.4442 6.0027 6.0027 6.1575 6.1575 13.1091 13.1091 13.7118 13.7118 15.2662 15.2662 15.6803 15.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.2389 ev ! total energy = -107.77310864 Ry Harris-Foulkes estimate = -107.77310864 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.52961575 Ry hartree contribution = 21.70006911 Ry xc contribution = -19.73028407 Ry ewald contribution = -81.21327794 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaO.save init_run : 0.65s CPU 0.86s WALL ( 1 calls) electrons : 24.49s CPU 29.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.52s CPU 26.42s WALL ( 10 calls) sum_band : 2.76s CPU 2.81s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.18s CPU 0.18s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 1785 calls) cegterg : 21.04s CPU 21.60s WALL ( 850 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.90s WALL ( 850 calls) addusdens : 0.08s CPU 0.08s WALL ( 10 calls) Called by *egterg: h_psi : 9.33s CPU 9.72s WALL ( 4635 calls) s_psi : 0.31s CPU 0.32s WALL ( 4635 calls) g_psi : 0.01s CPU 0.02s WALL ( 3700 calls) cdiaghg : 10.24s CPU 10.47s WALL ( 4550 calls) cegterg:over : 0.51s CPU 0.49s WALL ( 3700 calls) cegterg:upda : 0.45s CPU 0.40s WALL ( 3700 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 854 calls) cdiaghg:chol : 0.53s CPU 0.55s WALL ( 4550 calls) cdiaghg:inve : 0.16s CPU 0.13s WALL ( 4550 calls) cdiaghg:para : 0.69s CPU 0.74s WALL ( 9100 calls) Called by h_psi: h_psi:vloc : 8.54s CPU 8.90s WALL ( 4635 calls) h_psi:vnl : 0.76s CPU 0.80s WALL ( 4635 calls) add_vuspsi : 0.46s CPU 0.41s WALL ( 4635 calls) General routines calbec : 0.44s CPU 0.48s WALL ( 5485 calls) fft : 0.05s CPU 0.05s WALL ( 325 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 9.40s CPU 9.75s WALL ( 273108 calls) interpolate : 0.01s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 4.94s CPU 5.17s WALL ( 273517 calls) PWSCF : 27.39s CPU 42.17s WALL This run was terminated on: 16:15: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=