Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 33 33 10 765 765 123 Max 34 34 11 769 769 126 Sum 1201 1201 361 27581 27581 4477 bravais-lattice index = 14 lattice parameter (alat) = 6.5168 a.u. unit-cell volume = 195.7018 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.516833 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 202, 28) NL pseudopotentials 0.10 Mb ( 101, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 766) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 202, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99197, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.0 secs total energy = -183.48426956 Ry Harris-Foulkes estimate = -183.81418294 Ry estimated scf accuracy < 0.44545922 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 2.3 total cpu time spent up to now is 20.8 secs total energy = -183.57594914 Ry Harris-Foulkes estimate = -183.89510142 Ry estimated scf accuracy < 0.72323523 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -183.70511190 Ry Harris-Foulkes estimate = -183.70810086 Ry estimated scf accuracy < 0.00552511 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.5 total cpu time spent up to now is 34.4 secs total energy = -183.70677953 Ry Harris-Foulkes estimate = -183.70736415 Ry estimated scf accuracy < 0.00159373 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 2.0 total cpu time spent up to now is 40.6 secs total energy = -183.70699450 Ry Harris-Foulkes estimate = -183.70701405 Ry estimated scf accuracy < 0.00005442 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 46.4 secs total energy = -183.70699863 Ry Harris-Foulkes estimate = -183.70699989 Ry estimated scf accuracy < 0.00000317 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.1 total cpu time spent up to now is 52.5 secs total energy = -183.70699921 Ry Harris-Foulkes estimate = -183.70699926 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 2.2 total cpu time spent up to now is 58.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -36.2589 -36.2589 -5.9037 -5.9037 1.8419 1.8419 1.8419 1.8419 2.0533 2.0533 2.5733 2.5733 2.5733 2.5733 8.5370 8.5370 8.5370 8.5370 8.5570 8.5570 9.2036 9.2036 16.1354 16.1354 16.2934 16.2934 16.2934 16.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3473 PWs) bands (ev): -36.2579 -36.2579 -5.8137 -5.8137 1.8368 1.8368 1.8402 1.8764 2.0639 2.0639 2.5517 2.5561 2.5561 2.5979 7.4526 7.4526 8.4056 8.4216 8.4274 8.4274 10.0826 10.0826 16.2078 16.2078 16.4496 16.4496 16.5317 16.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3473 PWs) bands (ev): -36.2554 -36.2554 -5.5730 -5.5730 1.8333 1.8333 1.8584 1.9168 2.1098 2.1098 2.5256 2.5256 2.5575 2.6321 5.9525 5.9525 8.1124 8.1373 8.1397 8.1397 11.0808 11.0808 16.0785 16.0785 16.8546 16.8546 16.9452 16.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3440 PWs) bands (ev): -36.2526 -36.2526 -5.2729 -5.2729 1.8726 1.9227 1.9357 1.9357 2.1503 2.1503 2.5301 2.5301 2.6158 2.6813 4.5001 4.5001 7.8147 7.8374 7.8423 7.8423 11.9609 11.9609 15.7893 15.7893 16.9122 16.9122 16.9843 16.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3462 PWs) bands (ev): -36.2508 -36.2508 -5.0586 -5.0586 1.8823 1.9010 2.1507 2.1507 2.2589 2.2589 2.5675 2.5675 2.6888 2.7140 3.3723 3.3723 7.6378 7.6470 7.6595 7.6595 12.5418 12.5418 15.5457 15.5457 16.7527 16.7527 16.8119 16.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3473 PWs) bands (ev): -36.2579 -36.2579 -5.8137 -5.8137 1.8368 1.8368 1.8402 1.8764 2.0639 2.0639 2.5517 2.5561 2.5561 2.5979 7.4526 7.4526 8.4056 8.4216 8.4274 8.4274 10.0826 10.0826 16.2078 16.2078 16.4496 16.4496 16.5317 16.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3467 PWs) bands (ev): -36.2576 -36.2576 -5.7838 -5.7838 1.8132 1.8132 1.8857 1.8857 2.0710 2.0710 2.5335 2.5335 2.5920 2.5920 7.4986 7.4986 8.1751 8.1751 8.1950 8.1950 10.3415 10.3415 16.2617 16.2617 16.5140 16.5140 16.5867 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3482 PWs) bands (ev): -36.2557 -36.2557 -5.5932 -5.5928 1.7852 1.7968 1.9127 1.9433 2.1114 2.1214 2.5034 2.5091 2.5858 2.6279 6.3852 6.3970 7.8136 7.8197 7.9603 7.9874 11.1170 11.1235 16.0728 16.1085 16.8718 16.8977 16.9845 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2530 -36.2530 -5.3112 -5.3100 1.8253 1.8300 1.9619 1.9733 2.1638 2.1807 2.4999 2.5293 2.6147 2.6766 4.9837 4.9922 7.5000 7.5058 7.6621 7.6944 11.9696 11.9778 15.5509 15.5867 17.1179 17.1288 17.3137 17.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3468 PWs) bands (ev): -36.2509 -36.2509 -5.0640 -5.0619 1.8806 1.9191 2.0677 2.1555 2.2083 2.2128 2.5380 2.6170 2.6948 2.7301 3.7345 3.7398 7.3229 7.3506 7.3776 7.3779 12.7169 12.7242 15.0413 15.0683 17.0988 17.1023 17.3868 17.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2502 -36.2502 -4.9897 -4.9873 1.9038 1.9055 2.1572 2.1645 2.2835 2.4459 2.5221 2.6475 2.7728 2.8442 3.1765 3.1974 7.1060 7.1250 7.4674 7.4776 13.0177 13.0240 14.8297 14.8544 17.1102 17.1135 17.3286 17.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2514 -36.2514 -5.1352 -5.1332 1.8868 1.9174 1.9974 2.0789 2.1684 2.1953 2.5130 2.5582 2.6684 2.7234 4.1146 4.1167 7.0998 7.1100 7.7497 7.7668 12.5820 12.5890 15.1258 15.1588 17.1626 17.2278 17.3683 17.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2539 -36.2539 -5.4110 -5.4098 1.8171 1.8516 1.8886 1.9635 2.1334 2.1619 2.4866 2.5199 2.5978 2.6672 5.4149 5.4216 7.3422 7.3500 8.1055 8.1243 11.7324 11.7400 15.6872 15.7372 16.8871 16.9571 17.5759 17.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3475 PWs) bands (ev): -36.2565 -36.2565 -5.6734 -5.6730 1.8052 1.8327 1.8621 1.9180 2.0838 2.1006 2.5117 2.5392 2.5630 2.6208 6.6689 6.6812 7.8422 7.8506 8.3786 8.3936 10.7987 10.8057 16.1394 16.2045 16.5596 16.6346 16.9824 16.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3473 PWs) bands (ev): -36.2554 -36.2554 -5.5730 -5.5730 1.8333 1.8333 1.8584 1.9168 2.1098 2.1098 2.5256 2.5256 2.5575 2.6321 5.9525 5.9525 8.1124 8.1373 8.1397 8.1397 11.0808 11.0808 16.0785 16.0785 16.8546 16.8546 16.9452 16.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3482 PWs) bands (ev): -36.2557 -36.2557 -5.5932 -5.5928 1.7852 1.7968 1.9127 1.9433 2.1114 2.1214 2.5034 2.5091 2.5858 2.6279 6.3852 6.3970 7.8136 7.8197 7.9603 7.9874 11.1170 11.1235 16.0728 16.1085 16.8718 16.8977 16.9845 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3487 PWs) bands (ev): -36.2544 -36.2544 -5.4633 -5.4633 1.7414 1.7414 2.0036 2.0036 2.1705 2.1705 2.4789 2.4789 2.6273 2.6273 6.3577 6.3577 7.3381 7.3381 7.3660 7.3660 11.4363 11.4363 15.7394 15.7394 17.2793 17.2793 17.3534 17.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2523 -36.2523 -5.2323 -5.2310 1.7450 1.7502 2.0666 2.0674 2.2443 2.2467 2.4748 2.5168 2.6404 2.6768 5.4069 5.4267 6.9509 6.9609 6.9950 7.0268 11.8643 11.8747 15.2392 15.2577 17.6322 17.6877 17.7290 17.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3457 PWs) bands (ev): -36.2503 -36.2503 -4.9991 -4.9962 1.8305 1.8664 2.0811 2.1936 2.2826 2.2857 2.5385 2.6534 2.7082 2.7432 4.2373 4.2498 6.5613 6.6088 6.8065 6.8128 12.5108 12.5226 14.9195 14.9371 17.8119 17.8548 17.8987 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2494 -36.2494 -4.8844 -4.8803 1.8929 1.9464 2.1702 2.2507 2.2937 2.4543 2.5715 2.6722 2.9380 3.0538 3.3093 3.3315 6.1745 6.2107 6.9443 6.9584 13.2192 13.2234 14.5765 14.5861 17.8162 17.8818 17.9031 17.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2499 -36.2499 -4.9549 -4.9508 1.9210 1.9341 2.1219 2.2238 2.2559 2.3306 2.5046 2.6036 2.7513 2.8092 3.8400 3.8672 6.0435 6.0666 7.3191 7.3395 13.5742 13.5813 14.2367 14.2553 17.6073 17.6711 18.0730 18.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3455 PWs) bands (ev): -36.2517 -36.2517 -5.1686 -5.1658 1.8847 1.9001 1.9335 2.0561 2.1865 2.2216 2.4666 2.5247 2.6697 2.7307 4.7486 4.7514 6.4127 6.4302 7.7747 7.7968 12.7230 12.7320 14.8846 14.9195 17.2528 17.3209 18.4766 18.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2539 -36.2539 -5.4110 -5.4098 1.8171 1.8516 1.8886 1.9635 2.1334 2.1619 2.4866 2.5199 2.5978 2.6672 5.4149 5.4216 7.3422 7.3500 8.1055 8.1243 11.7324 11.7400 15.6872 15.7372 16.8871 16.9571 17.5759 17.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3440 PWs) bands (ev): -36.2526 -36.2526 -5.2729 -5.2729 1.8726 1.9227 1.9357 1.9357 2.1503 2.1503 2.5301 2.5301 2.6158 2.6813 4.5001 4.5001 7.8147 7.8374 7.8423 7.8423 11.9609 11.9609 15.7893 15.7893 16.9122 16.9122 16.9843 16.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2530 -36.2530 -5.3112 -5.3100 1.8253 1.8300 1.9619 1.9733 2.1638 2.1807 2.4999 2.5293 2.6147 2.6766 4.9837 4.9922 7.5000 7.5058 7.6621 7.6944 11.9696 11.9778 15.5509 15.5867 17.1179 17.1288 17.3137 17.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2523 -36.2523 -5.2323 -5.2310 1.7450 1.7502 2.0666 2.0674 2.2443 2.2467 2.4748 2.5168 2.6404 2.6768 5.4069 5.4267 6.9509 6.9609 6.9950 7.0268 11.8643 11.8747 15.2392 15.2577 17.6322 17.6877 17.7290 17.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3451 PWs) bands (ev): -36.2509 -36.2509 -5.0669 -5.0669 1.7157 1.7157 2.1809 2.1809 2.3328 2.3328 2.5115 2.5115 2.6817 2.6817 5.3153 5.3153 6.4586 6.4586 6.4859 6.4859 11.4751 11.4751 15.0227 15.0227 18.2818 18.2818 18.3409 18.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3432 PWs) bands (ev): -36.2495 -36.2495 -4.8900 -4.8878 1.7625 1.7840 2.2089 2.3020 2.3778 2.4202 2.5377 2.6900 2.7076 2.7452 4.6036 4.6231 6.0045 6.0529 6.2353 6.2416 11.5722 11.5862 15.0532 15.0594 18.4370 18.4793 18.6369 18.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3444 PWs) bands (ev): -36.2487 -36.2487 -4.7884 -4.7841 1.8422 1.9126 2.2202 2.3599 2.3960 2.4597 2.5966 2.7128 2.9206 3.0072 3.8285 3.8286 5.5072 5.5566 6.3524 6.3665 12.2644 12.2770 15.1636 15.1699 18.1064 18.1627 18.6506 18.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3468 PWs) bands (ev): -36.2489 -36.2489 -4.8154 -4.8104 1.8976 1.9606 2.2555 2.2880 2.3336 2.4771 2.6052 2.6866 2.9262 3.0110 3.5773 3.6345 5.4029 5.4346 6.7729 6.7925 13.1365 13.1375 14.7899 14.7917 17.8056 17.8673 18.4814 18.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2499 -36.2499 -4.9549 -4.9508 1.9210 1.9341 2.1219 2.2238 2.2559 2.3306 2.5046 2.6036 2.7513 2.8092 3.8400 3.8672 6.0435 6.0666 7.3191 7.3395 13.5742 13.5813 14.2367 14.2553 17.6073 17.6711 18.0730 18.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2514 -36.2514 -5.1352 -5.1332 1.8868 1.9174 1.9974 2.0789 2.1684 2.1953 2.5130 2.5582 2.6684 2.7234 4.1146 4.1167 7.0998 7.1100 7.7497 7.7668 12.5820 12.5890 15.1258 15.1588 17.1626 17.2278 17.3683 17.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3462 PWs) bands (ev): -36.2508 -36.2508 -5.0586 -5.0586 1.8823 1.9010 2.1507 2.1507 2.2589 2.2589 2.5675 2.5675 2.6888 2.7140 3.3723 3.3723 7.6378 7.6470 7.6595 7.6595 12.5418 12.5418 15.5457 15.5457 16.7527 16.7527 16.8119 16.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3468 PWs) bands (ev): -36.2509 -36.2509 -5.0640 -5.0619 1.8806 1.9191 2.0677 2.1555 2.2083 2.2128 2.5380 2.6170 2.6948 2.7301 3.7345 3.7398 7.3229 7.3506 7.3776 7.3779 12.7169 12.7242 15.0413 15.0683 17.0988 17.1023 17.3868 17.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3457 PWs) bands (ev): -36.2503 -36.2503 -4.9991 -4.9962 1.8305 1.8664 2.0811 2.1936 2.2826 2.2857 2.5385 2.6534 2.7082 2.7432 4.2373 4.2498 6.5613 6.6088 6.8065 6.8128 12.5108 12.5226 14.9195 14.9371 17.8119 17.8548 17.8987 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3432 PWs) bands (ev): -36.2495 -36.2495 -4.8900 -4.8878 1.7625 1.7840 2.2089 2.3020 2.3778 2.4202 2.5377 2.6900 2.7076 2.7452 4.6036 4.6231 6.0045 6.0529 6.2353 6.2416 11.5722 11.5862 15.0532 15.0594 18.4370 18.4793 18.6369 18.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3434 PWs) bands (ev): -36.2487 -36.2487 -4.7879 -4.7879 1.7521 1.7521 2.3709 2.3709 2.4481 2.4481 2.6571 2.6571 2.7643 2.7643 4.4742 4.4742 5.8912 5.8912 5.9090 5.9090 10.9411 10.9411 15.0637 15.0637 19.0745 19.0745 19.1194 19.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3442 PWs) bands (ev): -36.2484 -36.2484 -4.7483 -4.7457 1.7808 1.8175 2.3067 2.4325 2.4466 2.5173 2.5988 2.7438 2.8330 2.8766 4.1908 4.2018 5.5699 5.6140 5.9442 5.9530 11.2810 11.2964 15.1712 15.1741 18.8109 18.8455 19.0943 19.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3444 PWs) bands (ev): -36.2487 -36.2487 -4.7884 -4.7841 1.8422 1.9126 2.2202 2.3599 2.3960 2.4597 2.5966 2.7128 2.9206 3.0072 3.8285 3.8286 5.5072 5.5566 6.3524 6.3665 12.2644 12.2770 15.1636 15.1699 18.1064 18.1627 18.6506 18.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2494 -36.2494 -4.8844 -4.8803 1.8929 1.9464 2.1702 2.2507 2.2937 2.4543 2.5715 2.6722 2.9380 3.0538 3.3093 3.3315 6.1745 6.2107 6.9443 6.9584 13.2192 13.2234 14.5765 14.5861 17.8162 17.8818 17.9031 17.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2502 -36.2502 -4.9897 -4.9873 1.9038 1.9055 2.1572 2.1645 2.2835 2.4459 2.5221 2.6475 2.7728 2.8442 3.1765 3.1974 7.1060 7.1250 7.4674 7.4776 13.0177 13.0240 14.8297 14.8544 17.1102 17.1135 17.3286 17.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3482 PWs) bands (ev): -36.2557 -36.2557 -5.5932 -5.5928 1.7852 1.7968 1.9127 1.9433 2.1114 2.1214 2.5034 2.5091 2.5858 2.6279 6.3852 6.3970 7.8136 7.8197 7.9603 7.9874 11.1170 11.1235 16.0728 16.1085 16.8718 16.8977 16.9845 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3475 PWs) bands (ev): -36.2565 -36.2565 -5.6734 -5.6730 1.8052 1.8327 1.8621 1.9180 2.0838 2.1006 2.5117 2.5392 2.5630 2.6208 6.6689 6.6812 7.8422 7.8506 8.3786 8.3936 10.7987 10.8057 16.1394 16.2045 16.5596 16.6346 16.9824 16.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3471 PWs) bands (ev): -36.2536 -36.2536 -5.3811 -5.3798 1.7732 1.7945 1.9552 2.0061 2.1648 2.1900 2.4716 2.5097 2.6116 2.6676 5.6491 5.6642 7.0548 7.0690 7.7717 7.8004 11.8081 11.8185 15.5776 15.6213 16.9767 17.0480 17.7969 17.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3459 PWs) bands (ev): -36.2513 -36.2513 -5.1212 -5.1185 1.8514 1.8807 1.9858 2.0811 2.2167 2.2604 2.4845 2.5614 2.6719 2.7289 4.5626 4.5735 6.5690 6.5906 7.4350 7.4692 12.6579 12.6703 14.9236 14.9530 17.1819 17.2487 18.1693 18.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2498 -36.2498 -4.9391 -4.9354 1.9131 1.9419 2.1146 2.1933 2.2795 2.4046 2.5453 2.6374 2.8093 2.8711 3.5109 3.5274 6.4288 6.4648 7.1168 7.1553 13.4308 13.4410 14.3788 14.3963 17.2382 17.2954 18.1303 18.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2530 -36.2530 -5.3112 -5.3100 1.8253 1.8300 1.9619 1.9733 2.1638 2.1807 2.4999 2.5293 2.6147 2.6766 4.9837 4.9922 7.5000 7.5058 7.6621 7.6944 11.9696 11.9778 15.5509 15.5867 17.1179 17.1288 17.3137 17.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2539 -36.2539 -5.4110 -5.4098 1.8171 1.8516 1.8886 1.9635 2.1334 2.1619 2.4866 2.5199 2.5978 2.6672 5.4149 5.4216 7.3422 7.3500 8.1055 8.1243 11.7324 11.7400 15.6872 15.7372 16.8871 16.9571 17.5759 17.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3471 PWs) bands (ev): -36.2536 -36.2536 -5.3811 -5.3798 1.7732 1.7945 1.9552 2.0061 2.1648 2.1900 2.4716 2.5097 2.6116 2.6676 5.6491 5.6642 7.0548 7.0690 7.7717 7.8004 11.8081 11.8185 15.5776 15.6213 16.9767 17.0480 17.7969 17.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3461 PWs) bands (ev): -36.2523 -36.2523 -5.2323 -5.2310 1.7450 1.7502 2.0666 2.0674 2.2443 2.2467 2.4748 2.5168 2.6404 2.6768 5.4069 5.4267 6.9509 6.9609 6.9950 7.0268 11.8643 11.8747 15.2392 15.2577 17.6322 17.6877 17.7290 17.7375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3453 PWs) bands (ev): -36.2506 -36.2506 -5.0256 -5.0231 1.7882 1.7977 2.0991 2.1590 2.3173 2.3619 2.4756 2.6025 2.6793 2.7297 4.8140 4.8348 6.1936 6.2171 6.7620 6.8083 12.1516 12.1681 14.9958 15.0116 17.5062 17.5633 18.6792 18.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2492 -36.2492 -4.8572 -4.8530 1.8779 1.9431 2.1076 2.2446 2.3822 2.4336 2.5524 2.6716 2.8250 2.8804 3.9950 4.0224 5.7374 5.7780 6.5113 6.5594 12.8149 12.8301 14.9052 14.9143 17.2032 17.2595 19.0522 19.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3452 PWs) bands (ev): -36.2489 -36.2489 -4.8155 -4.8105 1.9346 1.9855 2.1841 2.2344 2.3603 2.4818 2.6127 2.6539 2.9795 3.0826 3.5290 3.5689 5.5297 5.5658 6.6063 6.6482 13.5516 13.5594 14.5461 14.5534 17.0201 17.0713 19.0519 19.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3464 PWs) bands (ev): -36.2497 -36.2497 -4.9232 -4.9188 1.9388 1.9634 2.0519 2.1665 2.3443 2.3875 2.5031 2.6055 2.7675 2.8147 4.0785 4.1132 5.7321 5.7554 7.0093 7.0480 13.6282 13.6395 14.2553 14.2690 17.1301 17.1872 18.8927 18.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3459 PWs) bands (ev): -36.2513 -36.2513 -5.1212 -5.1185 1.8514 1.8807 1.9858 2.0811 2.2167 2.2604 2.4845 2.5614 2.6719 2.7289 4.5626 4.5735 6.5690 6.5906 7.4350 7.4692 12.6579 12.6703 14.9236 14.9530 17.1819 17.2487 18.1693 18.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3468 PWs) bands (ev): -36.2509 -36.2509 -5.0640 -5.0619 1.8806 1.9191 2.0677 2.1555 2.2083 2.2128 2.5380 2.6170 2.6948 2.7301 3.7345 3.7398 7.3229 7.3506 7.3776 7.3779 12.7169 12.7242 15.0413 15.0683 17.0988 17.1023 17.3868 17.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2514 -36.2514 -5.1352 -5.1332 1.8868 1.9174 1.9974 2.0789 2.1684 2.1953 2.5130 2.5582 2.6684 2.7234 4.1146 4.1167 7.0998 7.1100 7.7497 7.7668 12.5820 12.5890 15.1258 15.1588 17.1626 17.2278 17.3683 17.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3459 PWs) bands (ev): -36.2513 -36.2513 -5.1212 -5.1185 1.8514 1.8807 1.9858 2.0811 2.2167 2.2604 2.4845 2.5614 2.6719 2.7289 4.5626 4.5735 6.5690 6.5906 7.4350 7.4692 12.6579 12.6703 14.9236 14.9530 17.1819 17.2487 18.1693 18.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3453 PWs) bands (ev): -36.2506 -36.2506 -5.0256 -5.0231 1.7882 1.7977 2.0991 2.1590 2.3173 2.3619 2.4756 2.6025 2.6793 2.7297 4.8140 4.8348 6.1936 6.2171 6.7620 6.8083 12.1516 12.1681 14.9958 15.0116 17.5062 17.5633 18.6792 18.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3432 PWs) bands (ev): -36.2495 -36.2495 -4.8900 -4.8878 1.7625 1.7840 2.2089 2.3020 2.3778 2.4202 2.5377 2.6900 2.7076 2.7452 4.6036 4.6231 6.0045 6.0529 6.2353 6.2416 11.5722 11.5862 15.0532 15.0594 18.4370 18.4793 18.6369 18.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3433 PWs) bands (ev): -36.2486 -36.2486 -4.7802 -4.7768 1.8100 1.8577 2.2305 2.3621 2.4584 2.4883 2.5653 2.7297 2.8258 2.8792 4.2343 4.2538 5.5231 5.5544 6.0356 6.0764 11.7824 11.8022 15.1922 15.1979 17.9102 17.9524 19.3883 19.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3437 PWs) bands (ev): -36.2484 -36.2484 -4.7513 -4.7464 1.8822 1.9692 2.2147 2.3510 2.4101 2.4725 2.6051 2.7235 2.9923 3.1025 3.8567 3.8665 5.1746 5.2171 6.1592 6.1996 12.6235 12.6397 15.2908 15.2959 17.0710 17.1213 19.4901 19.5096 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 1.0000 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 ( 3452 PWs) bands (ev): -36.2489 -36.2489 -4.8155 -4.8105 1.9346 1.9855 2.1841 2.2344 2.3603 2.4818 2.6127 2.6539 2.9795 3.0826 3.5290 3.5689 5.5297 5.5658 6.6063 6.6482 13.5516 13.5594 14.5461 14.5534 17.0201 17.0713 19.0519 19.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2498 -36.2498 -4.9391 -4.9354 1.9131 1.9419 2.1146 2.1933 2.2795 2.4046 2.5453 2.6374 2.8093 2.8711 3.5109 3.5274 6.4288 6.4648 7.1168 7.1553 13.4308 13.4410 14.3788 14.3963 17.2382 17.2954 18.1303 18.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2502 -36.2502 -4.9897 -4.9873 1.9038 1.9055 2.1572 2.1645 2.2835 2.4459 2.5221 2.6475 2.7728 2.8442 3.1765 3.1974 7.1060 7.1250 7.4674 7.4776 13.0177 13.0240 14.8297 14.8544 17.1102 17.1135 17.3286 17.3738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2498 -36.2498 -4.9391 -4.9354 1.9131 1.9419 2.1146 2.1933 2.2795 2.4046 2.5453 2.6374 2.8093 2.8711 3.5109 3.5274 6.4288 6.4648 7.1168 7.1553 13.4308 13.4410 14.3788 14.3963 17.2382 17.2954 18.1303 18.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2492 -36.2492 -4.8572 -4.8530 1.8779 1.9431 2.1076 2.2446 2.3822 2.4336 2.5524 2.6716 2.8250 2.8804 3.9950 4.0224 5.7374 5.7780 6.5113 6.5594 12.8149 12.8301 14.9052 14.9143 17.2032 17.2595 19.0522 19.0801 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 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 ( 3433 PWs) bands (ev): -36.2486 -36.2486 -4.7802 -4.7768 1.8100 1.8577 2.2305 2.3621 2.4584 2.4883 2.5653 2.7297 2.8258 2.8792 4.2343 4.2538 5.5231 5.5544 6.0356 6.0764 11.7824 11.8022 15.1922 15.1979 17.9102 17.9524 19.3883 19.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3442 PWs) bands (ev): -36.2484 -36.2484 -4.7483 -4.7457 1.7808 1.8175 2.3067 2.4325 2.4466 2.5173 2.5988 2.7438 2.8330 2.8766 4.1908 4.2018 5.5699 5.6140 5.9442 5.9530 11.2810 11.2964 15.1712 15.1741 18.8109 18.8455 19.0943 19.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3457 PWs) bands (ev): -36.2503 -36.2503 -4.9991 -4.9962 1.8305 1.8664 2.0811 2.1936 2.2826 2.2857 2.5385 2.6534 2.7082 2.7432 4.2373 4.2498 6.5613 6.6088 6.8065 6.8128 12.5108 12.5226 14.9195 14.9371 17.8119 17.8548 17.8987 17.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3459 PWs) bands (ev): -36.2513 -36.2513 -5.1212 -5.1185 1.8514 1.8807 1.9858 2.0811 2.2167 2.2604 2.4845 2.5614 2.6719 2.7289 4.5626 4.5735 6.5690 6.5906 7.4350 7.4692 12.6579 12.6703 14.9236 14.9530 17.1819 17.2487 18.1693 18.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3455 PWs) bands (ev): -36.2517 -36.2517 -5.1686 -5.1658 1.8847 1.9001 1.9335 2.0561 2.1865 2.2216 2.4666 2.5247 2.6697 2.7307 4.7486 4.7514 6.4127 6.4302 7.7747 7.7968 12.7230 12.7320 14.8846 14.9195 17.2528 17.3209 18.4766 18.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2492 -36.2492 -4.8572 -4.8530 1.8779 1.9431 2.1076 2.2446 2.3822 2.4336 2.5524 2.6716 2.8250 2.8804 3.9950 4.0224 5.7374 5.7780 6.5113 6.5594 12.8149 12.8301 14.9052 14.9143 17.2032 17.2595 19.0522 19.0801 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 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 ( 3440 PWs) bands (ev): -36.2484 -36.2484 -4.7629 -4.7575 1.9470 2.0862 2.1033 2.2945 2.3568 2.4731 2.5991 2.7096 2.9957 3.1117 3.8672 3.9090 5.0829 5.1156 6.2009 6.2498 13.4538 13.4607 15.0662 15.0746 16.3024 16.3531 19.6459 19.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3454 PWs) bands (ev): -36.2494 -36.2494 -4.8844 -4.8803 1.8929 1.9464 2.1702 2.2507 2.2937 2.4543 2.5715 2.6722 2.9380 3.0538 3.3093 3.3315 6.1745 6.2107 6.9443 6.9584 13.2192 13.2234 14.5765 14.5861 17.8162 17.8818 17.9031 17.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3456 PWs) bands (ev): -36.2498 -36.2498 -4.9391 -4.9354 1.9131 1.9419 2.1146 2.1933 2.2795 2.4046 2.5453 2.6374 2.8093 2.8711 3.5109 3.5274 6.4288 6.4648 7.1168 7.1553 13.4308 13.4410 14.3788 14.3963 17.2382 17.2954 18.1303 18.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2499 -36.2499 -4.9549 -4.9508 1.9210 1.9341 2.1219 2.2238 2.2559 2.3306 2.5046 2.6036 2.7513 2.8092 3.8400 3.8672 6.0435 6.0666 7.3191 7.3395 13.5742 13.5813 14.2367 14.2553 17.6073 17.6711 18.0730 18.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3464 PWs) bands (ev): -36.2497 -36.2497 -4.9232 -4.9188 1.9388 1.9634 2.0519 2.1665 2.3443 2.3875 2.5031 2.6055 2.7675 2.8147 4.0785 4.1132 5.7321 5.7554 7.0093 7.0480 13.6282 13.6395 14.2553 14.2690 17.1301 17.1872 18.8927 18.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3447 PWs) bands (ev): -36.2492 -36.2492 -4.8572 -4.8530 1.8779 1.9431 2.1076 2.2446 2.3822 2.4336 2.5524 2.6716 2.8250 2.8804 3.9950 4.0224 5.7374 5.7780 6.5113 6.5594 12.8149 12.8301 14.9052 14.9143 17.2032 17.2595 19.0522 19.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3444 PWs) bands (ev): -36.2487 -36.2487 -4.7884 -4.7841 1.8422 1.9126 2.2202 2.3599 2.3960 2.4597 2.5966 2.7128 2.9206 3.0072 3.8285 3.8286 5.5072 5.5566 6.3524 6.3665 12.2644 12.2770 15.1636 15.1699 18.1064 18.1627 18.6506 18.6562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3437 PWs) bands (ev): -36.2484 -36.2484 -4.7513 -4.7464 1.8822 1.9692 2.2147 2.3510 2.4101 2.4725 2.6051 2.7235 2.9923 3.1025 3.8567 3.8665 5.1746 5.2171 6.1592 6.1996 12.6235 12.6397 15.2908 15.2959 17.0710 17.1213 19.4901 19.5096 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 1.0000 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 ( 3440 PWs) bands (ev): -36.2484 -36.2484 -4.7629 -4.7575 1.9470 2.0862 2.1033 2.2945 2.3568 2.4731 2.5991 2.7096 2.9957 3.1117 3.8672 3.9090 5.0829 5.1156 6.2009 6.2498 13.4538 13.4607 15.0662 15.0746 16.3024 16.3531 19.6459 19.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3452 PWs) bands (ev): -36.2489 -36.2489 -4.8155 -4.8105 1.9346 1.9855 2.1841 2.2344 2.3603 2.4818 2.6127 2.6539 2.9795 3.0826 3.5290 3.5689 5.5297 5.5658 6.6063 6.6482 13.5516 13.5594 14.5461 14.5534 17.0201 17.0713 19.0519 19.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3468 PWs) bands (ev): -36.2489 -36.2489 -4.8154 -4.8104 1.8976 1.9606 2.2555 2.2880 2.3336 2.4771 2.6052 2.6866 2.9262 3.0110 3.5773 3.6345 5.4029 5.4346 6.7729 6.7925 13.1365 13.1375 14.7899 14.7917 17.8056 17.8673 18.4814 18.4889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3452 PWs) bands (ev): -36.2489 -36.2489 -4.8155 -4.8105 1.9346 1.9855 2.1841 2.2344 2.3603 2.4818 2.6127 2.6539 2.9795 3.0826 3.5290 3.5689 5.5297 5.5658 6.6063 6.6482 13.5516 13.5594 14.5461 14.5534 17.0201 17.0713 19.0519 19.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.8720 ev ! total energy = -183.70699924 Ry Harris-Foulkes estimate = -183.70699924 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.17604981 Ry hartree contribution = 56.31061218 Ry xc contribution = -56.72488534 Ry ewald contribution = -110.11667627 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiZnN.save init_run : 5.28s CPU 2.77s WALL ( 1 calls) electrons : 101.15s CPU 52.69s WALL ( 1 calls) Called by init_run: wfcinit : 4.71s CPU 2.46s WALL ( 1 calls) potinit : 0.05s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.00s CPU 44.27s WALL ( 8 calls) sum_band : 15.41s CPU 8.01s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.73s CPU 0.38s WALL ( 9 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.17s WALL ( 1445 calls) cegterg : 82.84s CPU 43.19s WALL ( 680 calls) Called by sum_band: sum_band:bec : 2.58s CPU 1.34s WALL ( 680 calls) addusdens : 0.24s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 65.13s CPU 34.04s WALL ( 2304 calls) s_psi : 1.31s CPU 0.69s WALL ( 2304 calls) g_psi : 0.07s CPU 0.04s WALL ( 1539 calls) cdiaghg : 15.99s CPU 8.24s WALL ( 2219 calls) cegterg:over : 1.38s CPU 0.73s WALL ( 1539 calls) cegterg:upda : 1.29s CPU 0.67s WALL ( 1539 calls) cegterg:last : 0.75s CPU 0.39s WALL ( 680 calls) cdiaghg:chol : 0.82s CPU 0.46s WALL ( 2219 calls) cdiaghg:inve : 0.13s CPU 0.08s WALL ( 2219 calls) cdiaghg:para : 1.11s CPU 0.56s WALL ( 4438 calls) Called by h_psi: h_psi:vloc : 61.74s CPU 32.32s WALL ( 2304 calls) h_psi:vnl : 3.33s CPU 1.69s WALL ( 2304 calls) add_vuspsi : 1.90s CPU 0.93s WALL ( 2304 calls) General routines calbec : 1.90s CPU 1.00s WALL ( 2984 calls) fft : 0.12s CPU 0.06s WALL ( 167 calls) fftw : 70.18s CPU 36.60s WALL ( 235932 calls) Parallel routines fft_scatter : 26.05s CPU 13.51s WALL ( 236099 calls) PWSCF : 1m50.13s CPU 1m 2.61s WALL This run was terminated on: 4:13:28 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=