Program PWSCF v.5.1.1 starts on 27Aug2015 at 7:51:23 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 11 3 358 169 29 Max 19 12 4 361 180 33 Sum 877 547 163 17261 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.2670 a.u. unit-cell volume = 174.0424 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.266957 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 Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Mo 14.00 95.94000 Mo( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 26) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 360) G-vector shells 0.00 Mb ( 155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.99906, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 45.2 secs total energy = -151.79743787 Ry Harris-Foulkes estimate = -152.07354237 Ry estimated scf accuracy < 0.64985541 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 2.1 total cpu time spent up to now is 49.4 secs total energy = -151.92260486 Ry Harris-Foulkes estimate = -151.92759512 Ry estimated scf accuracy < 0.01877260 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.2 secs total energy = -151.92416207 Ry Harris-Foulkes estimate = -151.92489989 Ry estimated scf accuracy < 0.00462516 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.1 total cpu time spent up to now is 56.9 secs total energy = -151.92451248 Ry Harris-Foulkes estimate = -151.92452699 Ry estimated scf accuracy < 0.00036707 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 60.4 secs total energy = -151.92453368 Ry Harris-Foulkes estimate = -151.92453193 Ry estimated scf accuracy < 0.00003573 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.1 total cpu time spent up to now is 64.1 secs total energy = -151.92453751 Ry Harris-Foulkes estimate = -151.92453738 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 2.8 total cpu time spent up to now is 68.9 secs total energy = -151.92453729 Ry Harris-Foulkes estimate = -151.92453831 Ry estimated scf accuracy < 0.00000200 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -151.92453759 Ry Harris-Foulkes estimate = -151.92453759 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.7 total cpu time spent up to now is 76.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -46.1771 -46.1771 -21.8847 -21.8847 -19.3731 -19.3731 -19.3731 -19.3731 2.8907 2.8907 10.1252 10.1252 10.1252 10.1252 10.1732 10.1732 15.1419 15.1419 15.1419 15.1419 18.8745 18.8745 22.5323 22.5323 22.5323 22.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1013 PWs) bands (ev): -46.1723 -46.1723 -21.8998 -21.8998 -19.4060 -19.4060 -19.3796 -19.3796 3.0836 3.0836 10.0146 10.0146 10.2317 10.2467 10.2762 10.2762 15.0324 15.0466 15.0466 15.0795 19.3584 19.3584 22.1733 22.1733 22.5371 22.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 1025 PWs) bands (ev): -46.1625 -46.1625 -21.9396 -21.9396 -19.4880 -19.4880 -19.3966 -19.3966 3.5593 3.5593 9.8813 9.8813 10.4837 10.5102 10.5414 10.5414 14.9589 14.9630 14.9630 15.0374 19.7442 19.7442 21.9902 21.9902 22.2731 22.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1044 PWs) bands (ev): -46.1515 -46.1515 -21.9860 -21.9860 -19.5779 -19.5779 -19.4160 -19.4160 4.0503 4.0503 10.1153 10.1153 10.6958 10.7212 10.7653 10.7653 15.2155 15.2155 15.2453 15.3271 18.3729 18.3729 21.4037 21.4502 21.4502 21.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8895 0.8895 0.4747 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1038 PWs) bands (ev): -46.1438 -46.1438 -22.0167 -22.0167 -19.6344 -19.6344 -19.4284 -19.4284 4.3188 4.3188 10.6337 10.6337 10.7814 10.7914 10.8552 10.8552 15.6934 15.6934 15.7805 15.8212 16.9427 16.9427 20.4658 20.4790 20.4790 20.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1013 PWs) bands (ev): -46.1723 -46.1723 -21.8998 -21.8998 -19.4060 -19.4060 -19.3796 -19.3796 3.0836 3.0836 10.0146 10.0146 10.2317 10.2467 10.2762 10.2762 15.0324 15.0466 15.0466 15.0795 19.3584 19.3584 22.1733 22.1734 22.5376 22.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1006 PWs) bands (ev): -46.1708 -46.1708 -21.9048 -21.9048 -19.4089 -19.4089 -19.3898 -19.3898 3.1484 3.1484 9.8723 9.8723 10.3359 10.3359 10.3762 10.3762 14.7464 14.7464 15.2725 15.2725 19.5556 19.5556 22.3015 22.3015 22.3684 22.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1085 0.1085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1018 PWs) bands (ev): -46.1630 -46.1630 -21.9378 -21.9346 -19.4738 -19.4694 -19.4066 -19.4064 3.5277 3.5374 9.6843 9.6931 10.5742 10.6011 10.6442 10.6503 14.4480 14.4672 15.3541 15.3742 20.1402 20.1447 21.7581 21.8238 21.9472 21.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1043 PWs) bands (ev): -46.1527 -46.1527 -21.9841 -21.9760 -19.5624 -19.5510 -19.4276 -19.4274 4.0095 4.0362 9.8049 9.8094 10.7775 10.8213 10.9107 10.9140 14.5739 14.6013 15.5665 15.5919 18.8291 18.8445 21.1170 21.1435 21.8940 21.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -46.1436 -46.1436 -22.0218 -22.0092 -19.6311 -19.6132 -19.4447 -19.4443 4.3375 4.3798 10.2896 10.2987 10.8843 10.9241 11.0256 11.0320 15.2034 15.2445 15.8858 15.8877 17.0820 17.0946 20.2896 20.2913 20.9629 21.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9514 0.4890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1048 PWs) bands (ev): -46.1414 -46.1414 -22.0329 -22.0186 -19.6511 -19.6299 -19.4500 -19.4488 4.4164 4.4648 10.6011 10.6348 10.8802 10.8958 11.0101 11.0291 15.5898 15.6147 15.7451 15.7811 16.5945 16.6951 20.1752 20.2376 20.4031 20.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1038 PWs) bands (ev): -46.1461 -46.1461 -22.0117 -21.9991 -19.6139 -19.5945 -19.4403 -19.4384 4.2491 4.2916 10.2995 10.3229 10.7358 10.7381 10.9143 10.9270 14.9473 15.0028 15.8558 15.8592 17.5270 17.5470 20.4980 20.5235 21.4209 21.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1566 -46.1566 -21.9691 -21.9609 -19.5361 -19.5227 -19.4194 -19.4176 3.8455 3.8719 9.8685 9.8694 10.6459 10.6819 10.7050 10.7307 14.5823 14.6379 15.4146 15.4627 19.2756 19.2977 21.2577 21.2730 22.3796 22.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1021 PWs) bands (ev): -46.1665 -46.1665 -21.9249 -21.9217 -19.4531 -19.4476 -19.3954 -19.3945 3.3679 3.3774 9.8508 9.8642 10.3845 10.4088 10.4828 10.5020 14.7050 14.7477 15.1794 15.2227 19.9154 19.9224 21.6803 21.7767 22.2481 22.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.8262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1025 PWs) bands (ev): -46.1625 -46.1625 -21.9396 -21.9396 -19.4880 -19.4880 -19.3966 -19.3966 3.5593 3.5593 9.8813 9.8813 10.4837 10.5102 10.5414 10.5414 14.9589 14.9630 14.9630 15.0374 19.7442 19.7442 21.9902 21.9902 22.2731 22.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1018 PWs) bands (ev): -46.1630 -46.1630 -21.9378 -21.9346 -19.4738 -19.4694 -19.4066 -19.4064 3.5277 3.5374 9.6843 9.6931 10.5742 10.6011 10.6442 10.6503 14.4480 14.4672 15.3541 15.3742 20.1402 20.1447 21.7581 21.8238 21.9472 21.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1030 PWs) bands (ev): -46.1580 -46.1580 -21.9567 -21.9567 -19.4984 -19.4984 -19.4327 -19.4327 3.7885 3.7885 9.3717 9.3717 10.9524 10.9524 11.0098 11.0098 13.9324 13.9324 15.6198 15.6198 20.9542 20.9542 21.2943 21.2943 21.3923 21.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -46.1490 -46.1490 -21.9954 -21.9873 -19.5656 -19.5539 -19.4576 -19.4574 4.1739 4.2012 9.3216 9.3222 11.2586 11.2928 11.3767 11.3789 13.8762 13.8866 15.8395 15.8454 19.2885 19.3211 20.4828 20.4895 21.4486 21.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -46.1407 -46.1407 -22.0326 -22.0151 -19.6289 -19.6019 -19.4826 -19.4800 4.4853 4.5457 9.6587 9.6680 11.3533 11.4018 11.5688 11.5807 14.5081 14.5174 16.0099 16.0315 17.2486 17.2632 19.7589 19.7810 20.9202 21.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -46.1367 -46.1367 -22.0504 -22.0268 -19.6592 -19.6193 -19.4974 -19.4904 4.6045 4.6866 10.1036 10.1250 11.4197 11.4870 11.5421 11.5761 14.6655 14.7366 15.6126 15.6820 16.7951 16.8451 19.9639 19.9748 20.0916 20.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -46.1395 -46.1395 -22.0411 -22.0174 -19.6458 -19.6030 -19.4908 -19.4809 4.5204 4.6030 10.3991 10.4359 10.8903 10.9267 11.3527 11.3840 14.8779 14.9424 15.2660 15.3507 17.3180 17.4272 19.6130 19.6916 21.0006 21.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1641 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1047 PWs) bands (ev): -46.1474 -46.1474 -22.0090 -21.9914 -19.5969 -19.5652 -19.4598 -19.4526 4.2361 4.2962 10.1375 10.1678 10.6567 10.6660 11.0289 11.0546 14.4852 14.5560 15.9278 15.9297 17.8683 17.8862 20.3914 20.4360 21.9521 22.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1566 -46.1566 -21.9691 -21.9609 -19.5361 -19.5227 -19.4194 -19.4176 3.8455 3.8719 9.8685 9.8694 10.6459 10.6819 10.7050 10.7307 14.5823 14.6379 15.4146 15.4627 19.2756 19.2977 21.2577 21.2730 22.3796 22.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -46.1515 -46.1515 -21.9860 -21.9860 -19.5779 -19.5779 -19.4160 -19.4160 4.0503 4.0503 10.1153 10.1153 10.6958 10.7212 10.7653 10.7653 15.2155 15.2155 15.2453 15.3271 18.3729 18.3729 21.4037 21.4502 21.4502 21.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8895 0.8895 0.4747 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1043 PWs) bands (ev): -46.1527 -46.1527 -21.9841 -21.9760 -19.5624 -19.5510 -19.4276 -19.4274 4.0095 4.0362 9.8049 9.8094 10.7775 10.8213 10.9107 10.9140 14.5739 14.6013 15.5665 15.5919 18.8291 18.8445 21.1170 21.1435 21.8940 21.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -46.1490 -46.1490 -21.9954 -21.9873 -19.5656 -19.5539 -19.4576 -19.4574 4.1739 4.2012 9.3216 9.3222 11.2586 11.2928 11.3767 11.3789 13.8762 13.8866 15.8395 15.8454 19.2885 19.3211 20.4828 20.4895 21.4486 21.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1030 PWs) bands (ev): -46.1426 -46.1426 -22.0151 -22.0151 -19.5955 -19.5955 -19.4812 -19.4812 4.4491 4.4491 9.0454 9.0454 11.8904 11.8904 11.9677 11.9677 13.4480 13.4480 16.0518 16.0518 19.5044 19.5044 19.6572 19.6572 19.8817 19.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1366 -46.1366 -22.0454 -22.0329 -19.6417 -19.6230 -19.5050 -19.5038 4.6611 4.7050 9.1391 9.1454 12.1474 12.1648 12.3032 12.3154 13.8493 13.8790 16.1607 16.1962 17.5722 17.6271 18.8905 18.9219 19.8092 19.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -46.1329 -46.1329 -22.0631 -22.0396 -19.6656 -19.6238 -19.5298 -19.5207 4.7592 4.8419 9.5226 9.5361 12.2512 12.2550 12.3946 12.4175 13.8286 13.8335 15.7636 15.8508 16.8495 16.8774 19.1496 19.2163 19.5235 19.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1031 PWs) bands (ev): -46.1339 -46.1339 -22.0610 -22.0330 -19.6648 -19.6081 -19.5326 -19.5148 4.7136 4.8122 9.9775 10.0000 11.8536 11.8832 11.9674 11.9899 13.8512 13.9373 15.1696 15.2630 17.6274 17.6575 19.0433 19.1894 20.1288 20.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.1973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1044 PWs) bands (ev): -46.1395 -46.1395 -22.0411 -22.0174 -19.6458 -19.6030 -19.4908 -19.4809 4.5204 4.6030 10.3991 10.4359 10.8903 10.9267 11.3527 11.3840 14.8779 14.9424 15.2660 15.3507 17.3180 17.4272 19.6130 19.6916 21.0006 21.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1641 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1038 PWs) bands (ev): -46.1461 -46.1461 -22.0117 -21.9991 -19.6139 -19.5945 -19.4403 -19.4384 4.2491 4.2916 10.2995 10.3229 10.7358 10.7381 10.9143 10.9270 14.9473 15.0028 15.8558 15.8592 17.5270 17.5470 20.4980 20.5235 21.4209 21.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -46.1438 -46.1438 -22.0167 -22.0167 -19.6344 -19.6344 -19.4284 -19.4284 4.3188 4.3188 10.6337 10.6337 10.7814 10.7914 10.8552 10.8552 15.6934 15.6934 15.7805 15.8212 16.9427 16.9427 20.4658 20.4790 20.4790 20.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1038 PWs) bands (ev): -46.1436 -46.1436 -22.0218 -22.0092 -19.6311 -19.6132 -19.4447 -19.4443 4.3375 4.3798 10.2896 10.2987 10.8843 10.9241 11.0256 11.0320 15.2034 15.2445 15.8858 15.8877 17.0820 17.0946 20.2896 20.2913 20.9629 21.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9514 0.4890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1038 PWs) bands (ev): -46.1407 -46.1407 -22.0326 -22.0151 -19.6289 -19.6019 -19.4826 -19.4800 4.4853 4.5457 9.6587 9.6680 11.3533 11.4018 11.5688 11.5807 14.5081 14.5174 16.0099 16.0315 17.2486 17.2632 19.7589 19.7810 20.9202 21.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1366 -46.1366 -22.0454 -22.0329 -19.6417 -19.6230 -19.5050 -19.5038 4.6611 4.7050 9.1391 9.1454 12.1474 12.1648 12.3032 12.3154 13.8493 13.8790 16.1607 16.1962 17.5722 17.6271 18.8905 18.9219 19.8092 19.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -46.1329 -46.1329 -22.0531 -22.0531 -19.6569 -19.6569 -19.5128 -19.5128 4.7972 4.7972 8.9364 8.9364 12.8093 12.8093 12.8918 12.8918 13.6692 13.6692 16.3593 16.3593 18.0109 18.0109 18.1248 18.1248 18.2022 18.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -46.1312 -46.1312 -22.0647 -22.0506 -19.6706 -19.6492 -19.5239 -19.5222 4.8193 4.8691 9.0854 9.0922 12.8033 12.8407 12.9348 12.9677 13.6887 13.8102 16.1212 16.2050 16.9168 17.0212 18.2315 18.3006 18.7559 18.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -46.1329 -46.1329 -22.0631 -22.0396 -19.6656 -19.6238 -19.5298 -19.5207 4.7592 4.8419 9.5226 9.5361 12.2512 12.2550 12.3946 12.4175 13.8286 13.8335 15.7636 15.8508 16.8495 16.8774 19.1496 19.2163 19.5235 19.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -46.1367 -46.1367 -22.0504 -22.0268 -19.6592 -19.6193 -19.4974 -19.4904 4.6045 4.6866 10.1036 10.1250 11.4197 11.4870 11.5421 11.5761 14.6655 14.7366 15.6126 15.6820 16.7951 16.8451 19.9639 19.9748 20.0916 20.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -46.1414 -46.1414 -22.0329 -22.0186 -19.6511 -19.6299 -19.4500 -19.4488 4.4164 4.4648 10.6011 10.6348 10.8802 10.8958 11.0101 11.0291 15.5898 15.6147 15.7451 15.7811 16.5945 16.6951 20.1752 20.2376 20.4031 20.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1018 PWs) bands (ev): -46.1630 -46.1630 -21.9378 -21.9346 -19.4738 -19.4694 -19.4066 -19.4064 3.5277 3.5374 9.6843 9.6931 10.5742 10.6011 10.6442 10.6503 14.4480 14.4672 15.3541 15.3742 20.1402 20.1447 21.7581 21.8238 21.9472 21.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1021 PWs) bands (ev): -46.1665 -46.1665 -21.9249 -21.9217 -19.4531 -19.4476 -19.3954 -19.3945 3.3679 3.3774 9.8508 9.8642 10.3845 10.4088 10.4828 10.5020 14.7050 14.7477 15.1794 15.2227 19.9154 19.9224 21.6803 21.7767 22.2481 22.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.8262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1030 PWs) bands (ev): -46.1548 -46.1548 -21.9736 -21.9648 -19.5350 -19.5205 -19.4350 -19.4316 3.9129 3.9415 9.5937 9.6027 10.8234 10.8469 10.9574 10.9805 14.2190 14.2544 15.6042 15.6302 19.5443 19.5782 21.0166 21.0444 22.2223 22.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1454 -46.1454 -22.0152 -21.9987 -19.6057 -19.5786 -19.4644 -19.4588 4.3082 4.3647 9.8789 9.9044 10.8479 10.8647 11.3102 11.3467 14.4678 14.5186 15.9427 15.9546 17.7691 17.7829 20.2011 20.2481 21.6133 21.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -46.1390 -46.1390 -22.0424 -22.0209 -19.6513 -19.6164 -19.4826 -19.4766 4.5264 4.6011 10.3310 10.3782 10.8362 10.8683 11.5504 11.6056 14.8836 14.9671 15.6985 15.8126 16.7696 16.8736 19.7946 19.8747 20.6465 20.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1527 -46.1527 -21.9841 -21.9760 -19.5624 -19.5510 -19.4276 -19.4274 4.0095 4.0362 9.8049 9.8094 10.7775 10.8213 10.9107 10.9140 14.5739 14.6013 15.5665 15.5919 18.8291 18.8445 21.1170 21.1435 21.8940 21.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1566 -46.1566 -21.9691 -21.9609 -19.5361 -19.5227 -19.4194 -19.4176 3.8455 3.8719 9.8685 9.8694 10.6459 10.6819 10.7050 10.7307 14.5823 14.6379 15.4146 15.4627 19.2756 19.2977 21.2577 21.2730 22.3799 22.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1030 PWs) bands (ev): -46.1548 -46.1548 -21.9736 -21.9648 -19.5350 -19.5205 -19.4350 -19.4316 3.9129 3.9415 9.5937 9.6027 10.8234 10.8469 10.9574 10.9805 14.2190 14.2544 15.6042 15.6302 19.5443 19.5782 21.0166 21.0444 22.2223 22.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -46.1490 -46.1490 -21.9954 -21.9873 -19.5656 -19.5539 -19.4576 -19.4574 4.1739 4.2012 9.3216 9.3222 11.2586 11.2928 11.3767 11.3789 13.8762 13.8866 15.8395 15.8454 19.2885 19.3211 20.4828 20.4895 21.4486 21.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1036 PWs) bands (ev): -46.1414 -46.1414 -22.0278 -22.0129 -19.6152 -19.5917 -19.4894 -19.4842 4.4758 4.5280 9.3703 9.3852 11.3897 11.3906 11.9280 11.9671 13.9864 14.0131 16.0428 16.0705 17.9410 17.9569 19.5181 19.5822 20.9698 21.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1359 -46.1359 -22.0542 -22.0306 -19.6527 -19.6120 -19.5195 -19.5098 4.6756 4.7596 9.7341 9.7600 11.3633 11.3902 12.3375 12.3993 14.1945 14.2391 15.7342 15.8504 16.9306 17.0129 19.0561 19.1447 20.4595 20.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1342 -46.1342 -22.0611 -22.0332 -19.6627 -19.6098 -19.5319 -19.5163 4.7143 4.8129 10.0872 10.1216 11.2399 11.2879 12.4147 12.5059 13.8426 13.9228 15.4919 15.5850 17.0806 17.1361 19.1668 19.2986 20.2465 20.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -46.1382 -46.1382 -22.0458 -22.0208 -19.6446 -19.5978 -19.5094 -19.4956 4.5830 4.6712 10.1960 10.2503 10.7851 10.8090 11.9057 11.9748 14.4394 14.5114 15.4217 15.5254 17.3857 17.4828 19.2691 19.3511 21.0201 21.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1041 PWs) bands (ev): -46.1454 -46.1454 -22.0152 -21.9987 -19.6057 -19.5786 -19.4644 -19.4588 4.3082 4.3647 9.8789 9.9044 10.8479 10.8647 11.3102 11.3467 14.4678 14.5186 15.9427 15.9546 17.7691 17.7829 20.2011 20.2481 21.6133 21.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -46.1436 -46.1436 -22.0218 -22.0092 -19.6311 -19.6132 -19.4447 -19.4443 4.3375 4.3798 10.2896 10.2987 10.8843 10.9241 11.0256 11.0320 15.2034 15.2445 15.8858 15.8877 17.0820 17.0946 20.2896 20.2913 20.9629 21.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9514 0.4890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1038 PWs) bands (ev): -46.1461 -46.1461 -22.0117 -21.9991 -19.6139 -19.5945 -19.4403 -19.4384 4.2491 4.2916 10.2995 10.3229 10.7358 10.7381 10.9143 10.9270 14.9473 15.0028 15.8558 15.8592 17.5270 17.5470 20.4980 20.5235 21.4209 21.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1454 -46.1454 -22.0152 -21.9987 -19.6057 -19.5786 -19.4644 -19.4588 4.3082 4.3647 9.8789 9.9044 10.8479 10.8647 11.3102 11.3467 14.4678 14.5186 15.9427 15.9546 17.7691 17.7829 20.2011 20.2481 21.6133 21.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1036 PWs) bands (ev): -46.1414 -46.1414 -22.0278 -22.0129 -19.6152 -19.5917 -19.4894 -19.4842 4.4758 4.5280 9.3703 9.3852 11.3897 11.3906 11.9280 11.9671 13.9864 14.0131 16.0428 16.0705 17.9410 17.9569 19.5181 19.5822 20.9698 21.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1043 PWs) bands (ev): -46.1366 -46.1366 -22.0454 -22.0329 -19.6417 -19.6230 -19.5050 -19.5038 4.6611 4.7050 9.1391 9.1454 12.1474 12.1648 12.3032 12.3154 13.8493 13.8790 16.1607 16.1962 17.5722 17.6271 18.8905 18.9219 19.8092 19.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1045 PWs) bands (ev): -46.1328 -46.1328 -22.0626 -22.0438 -19.6633 -19.6345 -19.5262 -19.5229 4.7820 4.8489 9.2595 9.2718 12.2290 12.2592 12.8323 12.8678 13.8633 13.9800 15.8500 15.9804 17.0702 17.0766 18.2876 18.3419 19.5776 19.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1320 -46.1320 -22.0692 -22.0427 -19.6674 -19.6193 -19.5462 -19.5344 4.8062 4.9004 9.6365 9.6557 12.0614 12.1136 12.8184 12.8586 13.5166 13.6637 15.5351 15.6492 16.9267 16.9941 18.5921 18.7033 19.8207 19.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1342 -46.1342 -22.0611 -22.0332 -19.6627 -19.6098 -19.5319 -19.5163 4.7143 4.8129 10.0872 10.1216 11.2399 11.2879 12.4147 12.5059 13.8426 13.9228 15.4919 15.5850 17.0806 17.1361 19.1668 19.2986 20.2465 20.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -46.1390 -46.1390 -22.0424 -22.0209 -19.6513 -19.6164 -19.4826 -19.4766 4.5264 4.6011 10.3310 10.3782 10.8362 10.8683 11.5504 11.6056 14.8836 14.9671 15.6985 15.8126 16.7696 16.8736 19.7946 19.8747 20.6465 20.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1048 PWs) bands (ev): -46.1414 -46.1414 -22.0329 -22.0186 -19.6511 -19.6299 -19.4500 -19.4488 4.4164 4.4648 10.6011 10.6348 10.8802 10.8958 11.0101 11.0291 15.5898 15.6147 15.7451 15.7811 16.5945 16.6951 20.1752 20.2376 20.4031 20.4499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1042 PWs) bands (ev): -46.1390 -46.1390 -22.0424 -22.0209 -19.6513 -19.6164 -19.4826 -19.4766 4.5264 4.6011 10.3310 10.3782 10.8362 10.8683 11.5504 11.6056 14.8836 14.9671 15.6985 15.8126 16.7696 16.8736 19.7946 19.8747 20.6465 20.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1359 -46.1359 -22.0542 -22.0306 -19.6527 -19.6120 -19.5195 -19.5098 4.6756 4.7596 9.7341 9.7600 11.3633 11.3902 12.3375 12.3993 14.1945 14.2391 15.7342 15.8504 16.9306 17.0129 19.0561 19.1447 20.4595 20.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1045 PWs) bands (ev): -46.1328 -46.1328 -22.0626 -22.0438 -19.6633 -19.6345 -19.5262 -19.5229 4.7820 4.8489 9.2595 9.2718 12.2290 12.2592 12.8323 12.8678 13.8633 13.9800 15.8500 15.9804 17.0702 17.0766 18.2876 18.3419 19.5776 19.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1033 PWs) bands (ev): -46.1312 -46.1312 -22.0647 -22.0506 -19.6706 -19.6492 -19.5239 -19.5222 4.8193 4.8691 9.0854 9.0922 12.8033 12.8407 12.9348 12.9677 13.6887 13.8102 16.1212 16.2050 16.9168 17.0212 18.2315 18.3006 18.7559 18.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1038 PWs) bands (ev): -46.1407 -46.1407 -22.0326 -22.0151 -19.6289 -19.6019 -19.4826 -19.4800 4.4853 4.5457 9.6587 9.6680 11.3533 11.4018 11.5688 11.5807 14.5081 14.5174 16.0099 16.0315 17.2486 17.2632 19.7589 19.7810 20.9202 21.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1454 -46.1454 -22.0152 -21.9987 -19.6057 -19.5786 -19.4644 -19.4588 4.3082 4.3647 9.8789 9.9044 10.8479 10.8647 11.3102 11.3467 14.4678 14.5186 15.9427 15.9546 17.7691 17.7829 20.2011 20.2481 21.6133 21.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1047 PWs) bands (ev): -46.1474 -46.1474 -22.0090 -21.9914 -19.5969 -19.5652 -19.4598 -19.4526 4.2361 4.2962 10.1375 10.1678 10.6567 10.6660 11.0289 11.0546 14.4852 14.5560 15.9278 15.9297 17.8683 17.8862 20.3914 20.4360 21.9521 22.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1359 -46.1359 -22.0542 -22.0306 -19.6527 -19.6120 -19.5195 -19.5098 4.6756 4.7596 9.7341 9.7600 11.3633 11.3902 12.3375 12.3993 14.1945 14.2391 15.7342 15.8504 16.9306 17.0129 19.0561 19.1447 20.4595 20.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1324 -46.1324 -22.0685 -22.0394 -19.6622 -19.6053 -19.5554 -19.5378 4.7937 4.8978 9.9412 9.9737 11.4931 11.5212 12.8055 12.8266 13.6828 13.8240 15.3904 15.5001 16.9984 17.0144 18.6250 18.7025 20.2668 20.4227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1035 PWs) bands (ev): -46.1367 -46.1367 -22.0504 -22.0268 -19.6592 -19.6193 -19.4974 -19.4904 4.6045 4.6866 10.1036 10.1250 11.4197 11.4870 11.5421 11.5761 14.6655 14.7366 15.6126 15.6820 16.7951 16.8451 19.9639 19.9748 20.0916 20.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1042 PWs) bands (ev): -46.1390 -46.1390 -22.0424 -22.0209 -19.6513 -19.6164 -19.4826 -19.4766 4.5264 4.6011 10.3310 10.3782 10.8362 10.8683 11.5504 11.6056 14.8836 14.9671 15.6985 15.8126 16.7696 16.8736 19.7946 19.8747 20.6465 20.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1044 PWs) bands (ev): -46.1395 -46.1395 -22.0411 -22.0174 -19.6458 -19.6030 -19.4908 -19.4809 4.5204 4.6030 10.3991 10.4359 10.8903 10.9267 11.3527 11.3840 14.8779 14.9424 15.2660 15.3507 17.3180 17.4272 19.6130 19.6916 21.0006 21.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1641 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1042 PWs) bands (ev): -46.1382 -46.1382 -22.0458 -22.0208 -19.6446 -19.5978 -19.5094 -19.4956 4.5830 4.6712 10.1960 10.2503 10.7851 10.8090 11.9057 11.9748 14.4394 14.5114 15.4217 15.5254 17.3857 17.4828 19.2691 19.3511 21.0201 21.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1049 PWs) bands (ev): -46.1359 -46.1359 -22.0542 -22.0306 -19.6527 -19.6120 -19.5195 -19.5098 4.6756 4.7596 9.7341 9.7600 11.3633 11.3902 12.3375 12.3993 14.1945 14.2391 15.7342 15.8504 16.9306 17.0129 19.0561 19.1447 20.4595 20.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1034 PWs) bands (ev): -46.1329 -46.1329 -22.0631 -22.0396 -19.6656 -19.6238 -19.5298 -19.5207 4.7592 4.8419 9.5226 9.5361 12.2512 12.2550 12.3946 12.4175 13.8286 13.8335 15.7636 15.8508 16.8495 16.8774 19.1496 19.2163 19.5235 19.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1320 -46.1320 -22.0692 -22.0427 -19.6674 -19.6193 -19.5462 -19.5344 4.8062 4.9004 9.6365 9.6557 12.0614 12.1136 12.8184 12.8586 13.5166 13.6637 15.5351 15.6492 16.9267 16.9941 18.5921 18.7033 19.8207 19.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1049 PWs) bands (ev): -46.1324 -46.1324 -22.0685 -22.0394 -19.6622 -19.6053 -19.5554 -19.5378 4.7937 4.8978 9.9412 9.9737 11.4931 11.5212 12.8055 12.8266 13.6828 13.8240 15.3904 15.5001 16.9984 17.0144 18.6250 18.7025 20.2668 20.4227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1041 PWs) bands (ev): -46.1342 -46.1342 -22.0611 -22.0332 -19.6627 -19.6098 -19.5319 -19.5163 4.7143 4.8129 10.0872 10.1216 11.2399 11.2879 12.4147 12.5059 13.8426 13.9228 15.4919 15.5850 17.0806 17.1361 19.1668 19.2986 20.2465 20.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1031 PWs) bands (ev): -46.1339 -46.1339 -22.0610 -22.0330 -19.6648 -19.6081 -19.5326 -19.5148 4.7136 4.8122 9.9775 10.0000 11.8536 11.8832 11.9674 11.9899 13.8512 13.9373 15.1696 15.2630 17.6274 17.6575 19.0433 19.1894 20.1288 20.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.1973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1041 PWs) bands (ev): -46.1342 -46.1342 -22.0611 -22.0332 -19.6627 -19.6098 -19.5319 -19.5163 4.7143 4.8129 10.0872 10.1216 11.2399 11.2879 12.4147 12.5059 13.8426 13.9228 15.4919 15.5850 17.0806 17.1361 19.1668 19.2986 20.2465 20.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.2439 ev ! total energy = -151.92453759 Ry Harris-Foulkes estimate = -151.92453760 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.84833362 Ry hartree contribution = 25.74572776 Ry xc contribution = -24.01706943 Ry ewald contribution = -119.80478005 Ry smearing contrib. (-TS) = -0.00008226 Ry convergence has been achieved in 9 iterations Writing output data file MoC.save init_run : 4.91s CPU 15.36s WALL ( 1 calls) electrons : 35.35s CPU 37.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 2.29s WALL ( 1 calls) potinit : 0.29s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 29.69s CPU 30.11s WALL ( 9 calls) sum_band : 4.73s CPU 5.06s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.73s WALL ( 10 calls) v_h : 0.01s CPU 0.03s WALL ( 10 calls) v_xc : 0.17s CPU 0.43s WALL ( 10 calls) newd : 0.75s CPU 0.98s WALL ( 10 calls) mix_rho : 0.19s CPU 1.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 1615 calls) cegterg : 28.60s CPU 28.59s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.46s WALL ( 765 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 17.75s CPU 19.03s WALL ( 2448 calls) s_psi : 1.00s CPU 1.22s WALL ( 2448 calls) g_psi : 0.01s CPU 0.02s WALL ( 1598 calls) cdiaghg : 5.47s CPU 5.27s WALL ( 2363 calls) cegterg:over : 2.12s CPU 1.70s WALL ( 1598 calls) cegterg:upda : 0.03s CPU 0.16s WALL ( 1598 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 15.36s CPU 16.23s WALL ( 2448 calls) h_psi:vnl : 2.38s CPU 2.78s WALL ( 2448 calls) add_vuspsi : 0.30s CPU 0.79s WALL ( 2448 calls) General routines calbec : 2.82s CPU 2.44s WALL ( 3213 calls) fft : 0.57s CPU 1.41s WALL ( 294 calls) ffts : 0.03s CPU 0.17s WALL ( 76 calls) fftw : 18.02s CPU 18.67s WALL ( 232592 calls) interpolate : 0.18s CPU 0.34s WALL ( 76 calls) Parallel routines fft_scatter : 13.01s CPU 13.37s WALL ( 232962 calls) PWSCF : 0m49.73s CPU 1m21.87s WALL This run was terminated on: 7:52:44 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=