Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 14 4 452 212 38 Max 24 15 5 456 222 43 Sum 847 517 163 16361 7823 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.1734 a.u. unit-cell volume = 166.3652 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.173420 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7823 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 54, 18) NL pseudopotentials 0.01 Mb ( 27, 30) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 456) G-vector shells 0.00 Mb ( 165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 54, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 30, 2, 18) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 9.99783, renormalised to 10.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 8.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 2.4 secs total energy = -42.14807993 Ry Harris-Foulkes estimate = -42.42078054 Ry estimated scf accuracy < 0.34745270 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.6 total cpu time spent up to now is 4.0 secs total energy = -42.14601664 Ry Harris-Foulkes estimate = -42.55197004 Ry estimated scf accuracy < 1.02185647 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 1.4 total cpu time spent up to now is 5.0 secs total energy = -42.28175111 Ry Harris-Foulkes estimate = -42.28739571 Ry estimated scf accuracy < 0.03595578 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 4.1 negative rho (up, down): 1.786E-07 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -42.33675370 Ry Harris-Foulkes estimate = -42.34685940 Ry estimated scf accuracy < 0.01928779 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -42.34099860 Ry Harris-Foulkes estimate = -42.34129733 Ry estimated scf accuracy < 0.00040533 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 4.5 total cpu time spent up to now is 9.8 secs total energy = -42.34235578 Ry Harris-Foulkes estimate = -42.34235454 Ry estimated scf accuracy < 0.00000210 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.7 total cpu time spent up to now is 11.3 secs total energy = -42.34235626 Ry Harris-Foulkes estimate = -42.34235714 Ry estimated scf accuracy < 0.00000986 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 12.2 secs total energy = -42.34235608 Ry Harris-Foulkes estimate = -42.34235637 Ry estimated scf accuracy < 0.00000526 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -42.34235615 Ry Harris-Foulkes estimate = -42.34235612 Ry estimated scf accuracy < 0.00000411 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 13.9 secs total energy = -42.34235653 Ry Harris-Foulkes estimate = -42.34235616 Ry estimated scf accuracy < 0.00000407 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 14.8 secs total energy = -42.34235507 Ry Harris-Foulkes estimate = -42.34235655 Ry estimated scf accuracy < 0.00000541 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -42.34235490 Ry Harris-Foulkes estimate = -42.34235535 Ry estimated scf accuracy < 0.00000124 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.0 secs total energy = -42.34235533 Ry Harris-Foulkes estimate = -42.34235533 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 2.9 total cpu time spent up to now is 18.4 secs total energy = -42.34235534 Ry Harris-Foulkes estimate = -42.34235535 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 19.2 secs total energy = -42.34235532 Ry Harris-Foulkes estimate = -42.34235534 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 1.2 total cpu time spent up to now is 20.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -9.0671 -9.0671 7.1169 7.1169 7.1866 7.1866 7.1866 7.1866 11.6099 11.6099 11.6099 11.6099 11.6847 11.6847 11.8615 11.8615 13.6670 13.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 968 PWs) bands (ev): -8.9589 -8.9589 6.5139 6.5139 6.7876 6.7876 6.8223 6.8223 11.7129 11.7129 11.9131 11.9131 11.9636 11.9636 12.5532 12.5532 14.2124 14.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2722 ( 983 PWs) bands (ev): -8.6797 -8.6797 5.2679 5.2679 6.0579 6.0579 6.0799 6.0799 12.0416 12.0416 12.7127 12.7127 12.7580 12.7580 13.9951 13.9951 15.4977 15.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7581 0.7581 0.1007 0.1007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 996 PWs) bands (ev): -8.3512 -8.3512 4.1485 4.1485 5.4026 5.4026 5.4147 5.4147 12.6829 12.6829 13.7433 13.7433 13.7971 13.7971 15.4262 15.4262 16.9613 16.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 987 PWs) bands (ev): -8.1292 -8.1292 3.5055 3.5055 5.0359 5.0359 5.0432 5.0432 13.3365 13.3365 14.5213 14.5213 14.5889 14.5889 16.2819 16.2819 18.0760 18.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 968 PWs) bands (ev): -8.9589 -8.9589 6.5139 6.5139 6.7876 6.7876 6.8223 6.8223 11.7129 11.7129 11.9131 11.9131 11.9636 11.9636 12.5532 12.5532 14.2131 14.2165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 974 PWs) bands (ev): -8.9331 -8.9331 6.0438 6.0438 6.9433 6.9433 6.9948 6.9948 11.1545 11.1545 12.2929 12.2929 12.3488 12.3488 12.4627 12.4627 13.8484 13.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 982 PWs) bands (ev): -8.7389 -8.7389 5.2064 5.2064 6.4070 6.4070 6.5524 6.5524 11.0616 11.0616 13.0187 13.0187 13.1313 13.1313 13.3583 13.3583 14.5380 14.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 986 PWs) bands (ev): -8.4628 -8.4628 4.4318 4.4318 5.5968 5.5968 5.8871 5.8871 11.5811 11.5811 13.8029 13.8029 14.0987 14.0987 14.8157 14.8157 15.8996 15.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -8.2318 -8.2318 3.8517 3.8517 5.1266 5.1266 5.3361 5.3361 12.5344 12.5344 14.1643 14.1643 14.7749 14.7749 16.2081 16.2081 17.3854 17.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.1580 -8.1580 3.6571 3.6571 5.0728 5.0728 5.1165 5.1165 13.3554 13.3554 13.9519 13.9519 14.6769 14.6769 16.5695 16.5695 18.2213 18.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.2799 -8.2799 3.9619 3.9619 5.1573 5.1573 5.4975 5.4975 12.7177 12.7177 13.8499 13.8499 14.2308 14.2308 15.6218 15.6218 17.7432 17.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6834 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 983 PWs) bands (ev): -8.5367 -8.5367 4.7017 4.7017 5.5701 5.5701 6.1365 6.1365 12.0099 12.0099 12.8412 12.8412 13.8278 13.8278 14.1995 14.1995 16.1546 16.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 985 PWs) bands (ev): -8.8040 -8.8040 5.6762 5.6762 6.2034 6.2034 6.7249 6.7249 11.6833 11.6833 12.1230 12.1230 12.8808 12.8808 13.0753 13.0753 14.7702 14.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0907 ( 983 PWs) bands (ev): -8.6797 -8.6797 5.2679 5.2679 6.0579 6.0579 6.0799 6.0799 12.0417 12.0417 12.7127 12.7127 12.7580 12.7580 13.9951 13.9951 15.4977 15.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7581 0.7581 0.1007 0.1007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 982 PWs) bands (ev): -8.7389 -8.7389 5.2064 5.2064 6.4070 6.4070 6.5524 6.5524 11.0616 11.0616 13.0187 13.0187 13.1313 13.1313 13.3583 13.3583 14.5380 14.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -8.6908 -8.6908 4.8075 4.8075 6.6724 6.6724 6.7372 6.7372 10.1528 10.1528 13.3165 13.3165 13.8419 13.8419 13.8989 13.8989 14.3373 14.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.5626 -8.5626 4.5626 4.5626 6.2165 6.2165 6.4031 6.4031 10.1272 10.1272 14.1528 14.1528 14.6610 14.6610 14.7386 14.7386 15.0861 15.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -8.4122 -8.4122 4.4730 4.4730 5.4963 5.4963 5.8720 5.8720 10.8807 10.8807 14.5498 14.5498 15.2626 15.2626 15.7229 15.7229 16.4268 16.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.3040 -8.3040 4.2852 4.2852 5.2809 5.2809 5.4169 5.4169 12.1031 12.1031 13.9744 13.9744 15.1202 15.1202 16.1647 16.1647 17.6796 17.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2888 -8.2888 4.1205 4.1205 5.1902 5.1902 5.5564 5.5564 13.0650 13.0650 13.3817 13.3817 14.3447 14.3447 15.5445 15.5445 18.1860 18.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.3629 ( 991 PWs) bands (ev): -8.3801 -8.3801 4.2592 4.2592 5.2480 5.2480 5.9299 5.9299 12.3581 12.3581 13.4413 13.4413 13.9755 13.9755 14.8124 14.8124 17.7705 17.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 983 PWs) bands (ev): -8.5367 -8.5367 4.7017 4.7017 5.5701 5.5701 6.1365 6.1365 12.0099 12.0099 12.8412 12.8412 13.8278 13.8278 14.1995 14.1995 16.1546 16.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 996 PWs) bands (ev): -8.3512 -8.3512 4.1485 4.1485 5.4026 5.4026 5.4147 5.4147 12.6829 12.6829 13.7433 13.7433 13.7971 13.7971 15.4262 15.4262 16.9614 16.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 986 PWs) bands (ev): -8.4628 -8.4628 4.4318 4.4318 5.5968 5.5968 5.8871 5.8871 11.5811 11.5811 13.8029 13.8029 14.0987 14.0987 14.8157 14.8157 15.8996 15.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.5626 -8.5626 4.5626 4.5626 6.2165 6.2165 6.4031 6.4031 10.1272 10.1272 14.1528 14.1528 14.6610 14.6610 14.7386 14.7386 15.0861 15.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1018 PWs) bands (ev): -8.6099 -8.6099 4.7356 4.7356 6.5911 6.5911 6.6702 6.6702 9.2403 9.2403 14.2595 14.2595 14.9353 14.9353 15.4024 15.4024 15.4817 15.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.5842 -8.5842 4.9987 4.9987 6.1910 6.1910 6.4257 6.4257 9.4606 9.4606 14.8238 14.8238 15.5772 15.5772 15.7101 15.7101 15.9343 15.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -8.4933 -8.4933 5.1529 5.1529 5.5043 5.5043 5.9513 5.9513 10.4888 10.4888 14.7571 14.7571 15.5324 15.5324 15.7710 15.7710 16.7453 16.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 981 PWs) bands (ev): -8.3755 -8.3755 4.5989 4.5989 5.4738 5.4738 5.5245 5.5245 11.9327 11.9327 13.8263 13.8263 15.0962 15.0962 15.5550 15.5550 17.7456 17.7456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2888 -8.2888 4.1205 4.1205 5.1902 5.1902 5.5564 5.5564 13.0650 13.0650 13.3817 13.3817 14.3447 14.3447 15.5445 15.5445 18.1860 18.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2722 ( 998 PWs) bands (ev): -8.2799 -8.2799 3.9619 3.9619 5.1573 5.1573 5.4975 5.4975 12.7177 12.7177 13.8499 13.8499 14.2308 14.2308 15.6218 15.6218 17.7432 17.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6834 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 987 PWs) bands (ev): -8.1292 -8.1292 3.5055 3.5055 5.0359 5.0359 5.0432 5.0432 13.3365 13.3365 14.5213 14.5213 14.5889 14.5889 16.2819 16.2819 18.0759 18.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -8.2318 -8.2318 3.8517 3.8517 5.1266 5.1266 5.3361 5.3361 12.5344 12.5344 14.1643 14.1643 14.7749 14.7749 16.2081 16.2081 17.3854 17.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -8.4122 -8.4122 4.4730 4.4730 5.4963 5.4963 5.8720 5.8720 10.8807 10.8807 14.5498 14.5498 15.2626 15.2626 15.7229 15.7229 16.4268 16.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.5842 -8.5842 4.9987 4.9987 6.1910 6.1910 6.4257 6.4257 9.4606 9.4606 14.8238 14.8238 15.5772 15.5772 15.7101 15.7101 15.9343 15.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.6716 -8.6716 5.3377 5.3377 6.6281 6.6281 6.7157 6.7157 8.7285 8.7285 14.7469 14.7469 15.3723 15.3723 16.2922 16.2922 16.3764 16.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 997 PWs) bands (ev): -8.6366 -8.6366 5.4612 5.4612 6.1929 6.1929 6.4671 6.4671 9.2299 9.2299 14.9865 14.9865 15.8082 15.8082 15.8680 15.8680 16.2858 16.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -8.4933 -8.4933 5.1529 5.1529 5.5043 5.5043 5.9513 5.9513 10.4888 10.4888 14.7571 14.7571 15.5324 15.5324 15.7710 15.7710 16.7453 16.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.3040 -8.3040 4.2852 4.2852 5.2809 5.2809 5.4169 5.4169 12.1031 12.1031 13.9744 13.9744 15.1202 15.1202 16.1647 16.1647 17.6796 17.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.1580 -8.1580 3.6571 3.6571 5.0728 5.0728 5.1165 5.1165 13.3554 13.3554 13.9519 13.9519 14.6769 14.6769 16.5695 16.5695 18.2213 18.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 982 PWs) bands (ev): -8.7389 -8.7389 5.2064 5.2064 6.4070 6.4070 6.5524 6.5524 11.0616 11.0616 13.0187 13.0187 13.1313 13.1313 13.3583 13.3583 14.5380 14.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 985 PWs) bands (ev): -8.8040 -8.8040 5.6762 5.6762 6.2034 6.2034 6.7249 6.7249 11.6833 11.6833 12.1230 12.1230 12.8808 12.8808 13.0753 13.0753 14.7702 14.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925 0.2722 ( 990 PWs) bands (ev): -8.5747 -8.5747 4.6608 4.6608 5.9125 5.9125 6.3746 6.3746 10.9773 10.9773 13.6088 13.6088 13.7780 13.7780 14.2090 14.2090 15.4321 15.4321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.3894 -8.3894 4.2941 4.2941 5.3837 5.3837 5.8798 5.8798 11.5413 11.5413 14.1754 14.1754 14.4235 14.4235 15.0928 15.0928 16.9615 16.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2694 -8.2694 4.0936 4.0936 5.1944 5.1944 5.4093 5.4093 12.5454 12.5454 13.6576 13.6576 15.0263 15.0263 16.0781 16.0781 17.8784 17.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 986 PWs) bands (ev): -8.4628 -8.4628 4.4318 4.4318 5.5968 5.5968 5.8871 5.8871 11.5811 11.5811 13.8029 13.8029 14.0987 14.0987 14.8157 14.8157 15.8996 15.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 983 PWs) bands (ev): -8.5367 -8.5367 4.7017 4.7017 5.5701 5.5701 6.1365 6.1365 12.0099 12.0099 12.8412 12.8412 13.8278 13.8278 14.1995 14.1995 16.1546 16.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 990 PWs) bands (ev): -8.5747 -8.5747 4.6608 4.6608 5.9125 5.9125 6.3746 6.3746 10.9773 10.9773 13.6088 13.6088 13.7780 13.7780 14.2090 14.2090 15.4321 15.4321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.5626 -8.5626 4.5626 4.5626 6.2165 6.2165 6.4031 6.4031 10.1272 10.1272 14.1528 14.1528 14.6610 14.6610 14.7386 14.7386 15.0861 15.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.5090 -8.5090 4.6450 4.6450 5.9157 5.9157 6.2138 6.2138 10.1959 10.1959 14.4489 14.4489 15.1392 15.1392 15.3250 15.3250 16.0809 16.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): -8.4366 -8.4366 4.7900 4.7900 5.4694 5.4694 5.8345 5.8345 11.0051 11.0051 14.1454 14.1454 15.4159 15.4159 15.7776 15.7776 17.1043 17.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 993 PWs) bands (ev): -8.3754 -8.3754 4.6289 4.6289 5.4499 5.4499 5.5078 5.5078 12.2504 12.2504 13.0908 13.0908 15.5514 15.5514 15.6885 15.6885 17.6871 17.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.3551 -8.3551 4.3884 4.3884 5.2993 5.2993 5.7214 5.7214 12.1162 12.1162 13.5346 13.5346 15.0148 15.0148 15.2828 15.2828 17.8227 17.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.3894 -8.3894 4.2941 4.2941 5.3837 5.3837 5.8798 5.8798 11.5413 11.5413 14.1754 14.1754 14.4235 14.4235 15.0928 15.0928 16.9615 16.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 995 PWs) bands (ev): -8.2318 -8.2318 3.8517 3.8517 5.1266 5.1266 5.3361 5.3361 12.5344 12.5344 14.1643 14.1643 14.7749 14.7749 16.2081 16.2081 17.3854 17.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 998 PWs) bands (ev): -8.2799 -8.2799 3.9619 3.9619 5.1573 5.1573 5.4975 5.4975 12.7177 12.7177 13.8499 13.8499 14.2308 14.2308 15.6218 15.6218 17.7432 17.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6834 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1003 PWs) bands (ev): -8.3894 -8.3894 4.2941 4.2941 5.3837 5.3837 5.8798 5.8798 11.5413 11.5413 14.1754 14.1754 14.4235 14.4235 15.0928 15.0928 16.9615 16.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.5090 -8.5090 4.6450 4.6450 5.9157 5.9157 6.2138 6.2138 10.1959 10.1959 14.4489 14.4489 15.1392 15.1392 15.3250 15.3250 16.0809 16.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.5842 -8.5842 4.9987 4.9987 6.1910 6.1910 6.4257 6.4257 9.4606 9.4606 14.8238 14.8238 15.5772 15.5772 15.7101 15.7101 15.9343 15.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -8.5805 -8.5805 5.3086 5.3086 5.9795 5.9795 6.1910 6.1910 9.7679 9.7679 14.8626 14.8626 15.2446 15.2446 16.2670 16.2670 16.3237 16.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 997 PWs) bands (ev): -8.4986 -8.4986 5.3070 5.3070 5.4842 5.4842 5.8578 5.8578 10.8136 10.8136 14.0512 14.0512 15.2086 15.2086 16.2305 16.2305 17.0472 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 993 PWs) bands (ev): -8.3754 -8.3754 4.6289 4.6289 5.4499 5.4499 5.5078 5.5078 12.2504 12.2504 13.0908 13.0908 15.5514 15.5514 15.6885 15.6885 17.6871 17.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2694 -8.2694 4.0936 4.0936 5.1944 5.1944 5.4093 5.4093 12.5454 12.5454 13.6576 13.6576 15.0263 15.0263 16.0781 16.0781 17.8784 17.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.1580 -8.1580 3.6571 3.6571 5.0728 5.0728 5.1165 5.1165 13.3554 13.3554 13.9519 13.9519 14.6769 14.6769 16.5695 16.5695 18.2213 18.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2694 -8.2694 4.0936 4.0936 5.1944 5.1944 5.4093 5.4093 12.5454 12.5454 13.6576 13.6576 15.0263 15.0263 16.0781 16.0781 17.8784 17.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): -8.4366 -8.4366 4.7900 4.7900 5.4694 5.4694 5.8345 5.8345 11.0051 11.0051 14.1454 14.1454 15.4159 15.4159 15.7776 15.7776 17.1043 17.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 990 PWs) bands (ev): -8.5805 -8.5805 5.3086 5.3086 5.9795 5.9795 6.1910 6.1910 9.7679 9.7679 14.8626 14.8626 15.2446 15.2446 16.2670 16.2670 16.3237 16.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 997 PWs) bands (ev): -8.6366 -8.6366 5.4612 5.4612 6.1929 6.1929 6.4671 6.4671 9.2299 9.2299 14.9865 14.9865 15.8082 15.8082 15.8680 15.8680 16.2858 16.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1001 PWs) bands (ev): -8.4122 -8.4122 4.4730 4.4730 5.4963 5.4963 5.8720 5.8720 10.8807 10.8807 14.5498 14.5498 15.2626 15.2626 15.7229 15.7229 16.4268 16.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.3894 -8.3894 4.2941 4.2941 5.3837 5.3837 5.8798 5.8798 11.5413 11.5413 14.1754 14.1754 14.4235 14.4235 15.0928 15.0928 16.9615 16.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 991 PWs) bands (ev): -8.3801 -8.3801 4.2592 4.2592 5.2480 5.2480 5.9299 5.9299 12.3581 12.3581 13.4413 13.4413 13.9755 13.9755 14.8124 14.8124 17.7705 17.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): -8.4366 -8.4366 4.7900 4.7900 5.4694 5.4694 5.8345 5.8345 11.0051 11.0051 14.1454 14.1454 15.4159 15.4159 15.7776 15.7776 17.1043 17.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.4517 -8.4517 5.0429 5.0429 5.5046 5.5046 5.6881 5.6881 11.7940 11.7940 12.9732 12.9732 15.1841 15.1841 16.2810 16.2810 17.4314 17.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 996 PWs) bands (ev): -8.3040 -8.3040 4.2852 4.2852 5.2809 5.2809 5.4169 5.4169 12.1031 12.1031 13.9744 13.9744 15.1202 15.1202 16.1647 16.1647 17.6796 17.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2694 -8.2694 4.0936 4.0936 5.1944 5.1944 5.4093 5.4093 12.5454 12.5454 13.6576 13.6576 15.0263 15.0263 16.0781 16.0781 17.8784 17.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 994 PWs) bands (ev): -8.2888 -8.2888 4.1205 4.1205 5.1902 5.1902 5.5564 5.5564 13.0650 13.0650 13.3817 13.3817 14.3447 14.3447 15.5445 15.5445 18.1860 18.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.6415 0.4990 ( 1003 PWs) bands (ev): -8.3551 -8.3551 4.3884 4.3884 5.2993 5.2993 5.7214 5.7214 12.1162 12.1162 13.5346 13.5346 15.0148 15.0148 15.2828 15.2828 17.8227 17.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 992 PWs) bands (ev): -8.4366 -8.4366 4.7900 4.7900 5.4694 5.4694 5.8345 5.8345 11.0051 11.0051 14.1454 14.1454 15.4159 15.4159 15.7776 15.7776 17.1043 17.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 999 PWs) bands (ev): -8.4933 -8.4933 5.1529 5.1529 5.5043 5.5043 5.9513 5.9513 10.4888 10.4888 14.7571 14.7571 15.5324 15.5324 15.7710 15.7710 16.7453 16.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 997 PWs) bands (ev): -8.4986 -8.4986 5.3070 5.3070 5.4842 5.4842 5.8578 5.8578 10.8136 10.8136 14.0512 14.0512 15.2086 15.2086 16.2305 16.2305 17.0472 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1003 PWs) bands (ev): -8.4517 -8.4517 5.0429 5.0429 5.5046 5.5046 5.6881 5.6881 11.7940 11.7940 12.9732 12.9732 15.1841 15.1841 16.2810 16.2810 17.4314 17.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 993 PWs) bands (ev): -8.3754 -8.3754 4.6289 4.6289 5.4499 5.4499 5.5078 5.5078 12.2504 12.2504 13.0908 13.0908 15.5514 15.5514 15.6885 15.6885 17.6871 17.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 981 PWs) bands (ev): -8.3755 -8.3755 4.5989 4.5989 5.4738 5.4738 5.5245 5.5245 11.9327 11.9327 13.8263 13.8263 15.0962 15.0962 15.5550 15.5550 17.7456 17.7456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 993 PWs) bands (ev): -8.3754 -8.3754 4.6289 4.6289 5.4499 5.4499 5.5078 5.5078 12.2504 12.2504 13.0908 13.0908 15.5514 15.5514 15.6885 15.6885 17.6871 17.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.7282 ev ! total energy = -42.34235533 Ry Harris-Foulkes estimate = -42.34235533 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.46631121 Ry hartree contribution = 10.54346334 Ry xc contribution = -14.12021996 Ry ewald contribution = -33.29922362 Ry smearing contrib. (-TS) = -0.00006388 Ry convergence has been achieved in 16 iterations Writing output data file ZrO.save init_run : 0.76s CPU 0.80s WALL ( 1 calls) electrons : 17.88s CPU 18.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.48s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.93s CPU 16.76s WALL ( 16 calls) sum_band : 1.88s CPU 1.97s WALL ( 16 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.02s CPU 0.02s WALL ( 17 calls) newd : 0.03s CPU 0.03s WALL ( 17 calls) mix_rho : 0.01s CPU 0.01s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 2805 calls) cegterg : 15.64s CPU 16.16s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.09s WALL ( 1360 calls) addusdens : 0.01s CPU 0.01s WALL ( 16 calls) Called by *egterg: h_psi : 8.35s CPU 8.78s WALL ( 4298 calls) s_psi : 0.08s CPU 0.08s WALL ( 4298 calls) g_psi : 0.01s CPU 0.01s WALL ( 2853 calls) cdiaghg : 6.37s CPU 6.44s WALL ( 4213 calls) cegterg:over : 0.34s CPU 0.36s WALL ( 2853 calls) cegterg:upda : 0.28s CPU 0.28s WALL ( 2853 calls) cegterg:last : 0.19s CPU 0.16s WALL ( 1383 calls) cdiaghg:chol : 0.40s CPU 0.39s WALL ( 4213 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 4213 calls) cdiaghg:para : 0.52s CPU 0.51s WALL ( 8426 calls) Called by h_psi: h_psi:vloc : 7.90s CPU 8.32s WALL ( 4298 calls) h_psi:vnl : 0.44s CPU 0.44s WALL ( 4298 calls) add_vuspsi : 0.15s CPU 0.16s WALL ( 4298 calls) General routines calbec : 0.35s CPU 0.36s WALL ( 5658 calls) fft : 0.04s CPU 0.04s WALL ( 511 calls) ffts : 0.00s CPU 0.01s WALL ( 132 calls) fftw : 8.98s CPU 9.49s WALL ( 291372 calls) interpolate : 0.00s CPU 0.02s WALL ( 132 calls) Parallel routines fft_scatter : 4.95s CPU 5.24s WALL ( 292015 calls) PWSCF : 19.86s CPU 22.58s WALL This run was terminated on: 21: 3:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=