Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 26 16 5 547 258 45 Max 27 17 6 552 273 48 Sum 955 595 187 19795 9577 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.5810 a.u. unit-cell volume = 201.5372 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 6.580972 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: 19795 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9577 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.02 Mb ( 36, 44) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 552) G-vector shells 0.00 Mb ( 183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 44, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 15.99783, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 10.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 3.2 secs total energy = -74.28009626 Ry Harris-Foulkes estimate = -75.16550025 Ry estimated scf accuracy < 1.16131954 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 5.8 secs total energy = -74.22740512 Ry Harris-Foulkes estimate = -75.31114817 Ry estimated scf accuracy < 2.59226974 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-03, avg # of iterations = 1.1 total cpu time spent up to now is 7.1 secs total energy = -74.64182412 Ry Harris-Foulkes estimate = -74.66073483 Ry estimated scf accuracy < 0.08643492 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 9.8 secs total energy = -74.81103187 Ry Harris-Foulkes estimate = -74.87119056 Ry estimated scf accuracy < 0.12109589 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.1 secs total energy = -74.82366527 Ry Harris-Foulkes estimate = -74.82708780 Ry estimated scf accuracy < 0.00426919 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 5.0 total cpu time spent up to now is 14.3 secs total energy = -74.83961533 Ry Harris-Foulkes estimate = -74.85044285 Ry estimated scf accuracy < 0.04955616 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.8 total cpu time spent up to now is 15.8 secs total energy = -74.83321034 Ry Harris-Foulkes estimate = -74.84087041 Ry estimated scf accuracy < 0.02077746 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 4.2 total cpu time spent up to now is 18.5 secs total energy = -74.83831061 Ry Harris-Foulkes estimate = -74.83835091 Ry estimated scf accuracy < 0.00006279 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 4.6 total cpu time spent up to now is 21.1 secs total energy = -74.83832807 Ry Harris-Foulkes estimate = -74.83834700 Ry estimated scf accuracy < 0.00003266 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.3 total cpu time spent up to now is 22.5 secs total energy = -74.83833643 Ry Harris-Foulkes estimate = -74.83833572 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 5.2 total cpu time spent up to now is 25.8 secs total energy = -74.83834111 Ry Harris-Foulkes estimate = -74.83834000 Ry estimated scf accuracy < 0.00000319 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.0 total cpu time spent up to now is 28.4 secs total energy = -74.83833915 Ry Harris-Foulkes estimate = -74.83834135 Ry estimated scf accuracy < 0.00000859 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.4 total cpu time spent up to now is 31.3 secs total energy = -74.83833929 Ry Harris-Foulkes estimate = -74.83833962 Ry estimated scf accuracy < 0.00000169 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.5 total cpu time spent up to now is 33.6 secs total energy = -74.83833915 Ry Harris-Foulkes estimate = -74.83833933 Ry estimated scf accuracy < 0.00000063 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.7 total cpu time spent up to now is 36.3 secs total energy = -74.83833919 Ry Harris-Foulkes estimate = -74.83833921 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 2.1 total cpu time spent up to now is 37.8 secs total energy = -74.83833920 Ry Harris-Foulkes estimate = -74.83833920 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 3.8 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -9.3700 -9.3700 -5.8670 -5.8670 3.7303 3.7303 3.7334 3.7334 3.7334 3.7334 9.3037 9.3037 9.3828 9.3828 9.3828 9.3828 12.8896 12.8896 12.8896 12.8896 16.8608 16.8608 20.3428 20.3428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -9.2174 -9.2174 -6.0621 -6.0621 3.8692 3.8692 3.8721 3.8721 4.1610 4.1610 8.9775 8.9775 9.0458 9.0458 9.0595 9.0595 13.2099 13.2099 13.2220 13.2220 17.2476 17.2476 19.7894 19.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1215 PWs) bands (ev): -8.8230 -8.8230 -6.4913 -6.4913 4.2203 4.2203 4.2234 4.2234 5.2044 5.2044 8.2662 8.2662 8.4429 8.4429 8.4954 8.4954 13.7016 13.7016 13.7389 13.7389 17.2833 17.2833 19.5346 19.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -8.3793 -8.3793 -6.8673 -6.8673 4.6012 4.6012 4.6027 4.6027 6.3188 6.3188 7.5393 7.5393 8.0765 8.0765 8.1525 8.1525 13.8230 13.8230 13.8812 13.8812 16.5758 16.5758 19.2584 19.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -8.1344 -8.1344 -7.0126 -7.0126 4.8104 4.8104 4.8187 4.8187 6.9799 6.9799 7.0935 7.0935 8.0033 8.0033 8.1008 8.1008 13.6583 13.6583 13.7208 13.7208 16.4155 16.4155 19.1591 19.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -9.2174 -9.2174 -6.0621 -6.0621 3.8692 3.8692 3.8721 3.8721 4.1610 4.1610 8.9775 8.9775 9.0458 9.0458 9.0595 9.0595 13.2099 13.2099 13.2220 13.2220 17.2476 17.2476 19.7894 19.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1219 PWs) bands (ev): -9.1646 -9.1646 -6.1257 -6.1257 3.8995 3.8995 3.9048 3.9048 4.3508 4.3508 8.1382 8.1382 9.3437 9.3437 9.3988 9.3988 13.0548 13.0548 13.4609 13.4609 17.4144 17.4144 19.7422 19.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1215 PWs) bands (ev): -8.8436 -8.8436 -6.4725 -6.4725 4.1741 4.1741 4.1970 4.1970 5.2368 5.2368 7.2120 7.2120 9.0545 9.0545 9.1334 9.1334 13.4028 13.4028 13.8898 13.8898 17.6651 17.6651 19.2488 19.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1210 PWs) bands (ev): -8.3994 -8.3994 -6.8599 -6.8599 4.5457 4.5457 4.5635 4.5635 6.3904 6.3904 6.6298 6.6298 8.4822 8.4822 8.6976 8.6976 13.6784 13.6784 14.1126 14.1126 16.9161 16.9161 18.9415 18.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -8.0801 -8.0801 -7.0642 -7.0642 4.6937 4.6937 4.8718 4.8718 6.4713 6.4713 7.2952 7.2952 8.1631 8.1631 8.2898 8.2898 13.7212 13.7212 13.9579 13.9579 16.4802 16.4802 18.7573 18.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -8.0130 -8.0130 -7.0877 -7.0877 4.6368 4.6368 5.0502 5.0502 6.5352 6.5352 7.5288 7.5288 7.7999 7.7999 8.3833 8.3833 13.6773 13.6773 13.9000 13.9000 16.4396 16.4396 18.6050 18.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1206 PWs) bands (ev): -8.1644 -8.1644 -7.0181 -7.0181 4.4942 4.4942 4.9874 4.9874 6.8577 6.8577 7.0369 7.0369 7.4621 7.4621 8.7643 8.7643 13.5694 13.5694 14.1924 14.1924 16.5724 16.5724 18.5454 18.5454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -8.5560 -8.5560 -6.7335 -6.7335 4.2674 4.2674 4.5918 4.5918 5.9692 5.9692 7.4673 7.4673 7.6562 7.6562 9.1512 9.1512 13.5339 13.5339 14.2004 14.2004 17.1259 17.1259 18.6518 18.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1209 PWs) bands (ev): -8.9810 -8.9810 -6.3312 -6.3312 4.0121 4.0121 4.1286 4.1286 4.8325 4.8325 8.2379 8.2379 8.3052 8.3052 9.3829 9.3829 13.3078 13.3078 13.7743 13.7743 17.5407 17.5407 19.2306 19.2306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1215 PWs) bands (ev): -8.8230 -8.8230 -6.4913 -6.4913 4.2203 4.2203 4.2234 4.2234 5.2044 5.2044 8.2662 8.2662 8.4429 8.4429 8.4954 8.4954 13.7016 13.7016 13.7389 13.7389 17.2833 17.2833 19.5346 19.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1215 PWs) bands (ev): -8.8436 -8.8436 -6.4725 -6.4725 4.1741 4.1741 4.1970 4.1970 5.2368 5.2368 7.2120 7.2120 9.0545 9.0545 9.1334 9.1334 13.4028 13.4028 13.8898 13.8898 17.6651 17.6651 19.2488 19.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1207 PWs) bands (ev): -8.6092 -8.6092 -6.6938 -6.6938 4.3918 4.3918 4.4179 4.4179 5.9520 5.9520 6.0401 6.0401 9.2506 9.2506 9.3134 9.3134 13.5006 13.5006 13.9862 13.9862 18.5586 18.5586 18.6898 18.6898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1222 PWs) bands (ev): -8.2156 -8.2156 -7.0098 -7.0098 4.6513 4.6513 4.7896 4.7896 5.3585 5.3585 7.0492 7.0492 8.8992 8.8992 8.9852 8.9852 13.7888 13.7888 14.0780 14.0780 17.5924 17.5924 18.3968 18.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -7.8706 -7.8706 -7.2234 -7.2234 4.3854 4.3854 5.1840 5.1840 5.6011 5.6011 8.0885 8.0885 8.3797 8.3797 8.4558 8.4558 13.9784 13.9784 14.0618 14.0618 16.7994 16.7994 18.0957 18.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -7.7722 -7.7722 -7.2424 -7.2424 4.2774 4.2774 5.5203 5.5203 5.7988 5.7988 7.6088 7.6088 8.4134 8.4134 8.6035 8.6035 13.8609 13.8609 14.2300 14.2300 16.4964 16.4964 17.8314 17.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -7.8505 -7.8505 -7.2159 -7.2159 4.2931 4.2931 5.6825 5.6825 6.0860 6.0860 6.8924 6.8924 8.1397 8.1397 8.9040 8.9040 13.5612 13.5612 14.5120 14.5120 16.7393 16.7393 17.6473 17.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -8.1583 -8.1583 -7.0372 -7.0372 4.2880 4.2880 5.2190 5.2190 6.6970 6.6970 6.9909 6.9909 7.1407 7.1407 9.2124 9.2124 13.4595 13.4595 14.5300 14.5300 17.1169 17.1169 17.7216 17.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -8.5560 -8.5560 -6.7335 -6.7335 4.2674 4.2674 4.5918 4.5918 5.9692 5.9692 7.4673 7.4673 7.6562 7.6562 9.1512 9.1512 13.5339 13.5339 14.2004 14.2004 17.1259 17.1259 18.6518 18.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -8.3793 -8.3793 -6.8673 -6.8673 4.6012 4.6012 4.6027 4.6027 6.3188 6.3188 7.5393 7.5393 8.0765 8.0765 8.1525 8.1525 13.8230 13.8230 13.8812 13.8812 16.5758 16.5758 19.2584 19.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1210 PWs) bands (ev): -8.3994 -8.3994 -6.8599 -6.8599 4.5457 4.5457 4.5635 4.5635 6.3904 6.3904 6.6298 6.6298 8.4822 8.4822 8.6976 8.6976 13.6784 13.6784 14.1126 14.1126 16.9161 16.9161 18.9415 18.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1222 PWs) bands (ev): -8.2156 -8.2156 -7.0098 -7.0098 4.6513 4.6513 4.7896 4.7896 5.3585 5.3585 7.0492 7.0492 8.8992 8.8992 8.9852 8.9852 13.7888 13.7888 14.0780 14.0780 17.5924 17.5924 18.3968 18.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -7.8975 -7.8975 -7.2358 -7.2358 4.2011 4.2011 5.1681 5.1681 5.2244 5.2244 8.0175 8.0175 8.8045 8.8045 8.8691 8.8691 13.8847 13.8847 14.0661 14.0661 17.8311 17.8311 17.9622 17.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.5926 -7.5926 -7.4129 -7.4129 3.6569 3.6569 5.6037 5.6037 5.6736 5.6736 8.3322 8.3322 8.4222 8.4222 9.0060 9.0060 13.8288 13.8288 14.2926 14.2926 16.9843 16.9843 17.6423 17.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.5653 -7.5653 -7.3576 -7.3576 3.6376 3.6376 5.7218 5.7218 6.0379 6.0379 7.5598 7.5598 8.2794 8.2794 9.5338 9.5338 13.8697 13.8697 14.4900 14.4900 16.5331 16.5331 17.2591 17.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -7.6204 -7.6204 -7.3314 -7.3314 3.9918 3.9918 5.6449 5.6449 6.3745 6.3745 6.6580 6.6580 8.5379 8.5379 9.2518 9.2518 13.7328 13.7328 14.6233 14.6233 16.8105 16.8105 17.0220 17.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -7.8505 -7.8505 -7.2159 -7.2159 4.2931 4.2931 5.6825 5.6825 6.0860 6.0860 6.8924 6.8924 8.1397 8.1397 8.9040 8.9040 13.5612 13.5612 14.5120 14.5120 16.7393 16.7393 17.6473 17.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1206 PWs) bands (ev): -8.1644 -8.1644 -7.0181 -7.0181 4.4942 4.4942 4.9874 4.9874 6.8577 6.8577 7.0369 7.0369 7.4621 7.4621 8.7643 8.7643 13.5694 13.5694 14.1924 14.1924 16.5724 16.5724 18.5454 18.5454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -8.1344 -8.1344 -7.0126 -7.0126 4.8104 4.8104 4.8187 4.8187 6.9799 6.9799 7.0935 7.0935 8.0033 8.0033 8.1008 8.1008 13.6583 13.6583 13.7208 13.7208 16.4155 16.4155 19.1591 19.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -8.0801 -8.0801 -7.0642 -7.0642 4.6937 4.6937 4.8718 4.8718 6.4713 6.4713 7.2952 7.2952 8.1631 8.1631 8.2898 8.2898 13.7212 13.7212 13.9579 13.9579 16.4802 16.4802 18.7573 18.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -7.8706 -7.8706 -7.2234 -7.2234 4.3854 4.3854 5.1840 5.1840 5.6011 5.6011 8.0885 8.0885 8.3797 8.3797 8.4558 8.4558 13.9784 13.9784 14.0618 14.0618 16.7994 16.7994 18.0957 18.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.5926 -7.5926 -7.4129 -7.4129 3.6569 3.6569 5.6037 5.6037 5.6736 5.6736 8.3322 8.3322 8.4221 8.4221 9.0060 9.0060 13.8288 13.8288 14.2926 14.2926 16.9843 16.9843 17.6423 17.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1210 PWs) bands (ev): -7.5477 -7.5477 -7.3671 -7.3671 3.1123 3.1123 6.0146 6.0146 6.1122 6.1122 8.0840 8.0840 8.1276 8.1276 9.7772 9.7772 13.5844 13.5844 14.4780 14.4780 16.4448 16.4448 17.6960 17.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -7.5737 -7.5737 -7.3051 -7.3051 3.1156 3.1156 6.0766 6.0766 6.2711 6.2711 7.7606 7.7606 8.0148 8.0148 10.0191 10.0191 13.6670 13.6670 14.5498 14.5498 16.2340 16.2340 17.5054 17.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.5653 -7.5653 -7.3576 -7.3576 3.6376 3.6376 5.7218 5.7218 6.0379 6.0379 7.5598 7.5598 8.2794 8.2794 9.5338 9.5338 13.8697 13.8697 14.4900 14.4900 16.5331 16.5331 17.2591 17.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -7.7722 -7.7722 -7.2424 -7.2424 4.2774 4.2774 5.5203 5.5203 5.7988 5.7988 7.6088 7.6088 8.4134 8.4134 8.6035 8.6035 13.8609 13.8609 14.2300 14.2300 16.4964 16.4964 17.8314 17.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -8.0130 -8.0130 -7.0877 -7.0877 4.6368 4.6368 5.0502 5.0502 6.5352 6.5352 7.5288 7.5288 7.7999 7.7999 8.3833 8.3833 13.6773 13.6773 13.9000 13.9000 16.4396 16.4396 18.6050 18.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1215 PWs) bands (ev): -8.8436 -8.8436 -6.4725 -6.4725 4.1741 4.1741 4.1970 4.1970 5.2368 5.2368 7.2120 7.2120 9.0545 9.0545 9.1334 9.1334 13.4028 13.4028 13.8898 13.8898 17.6651 17.6651 19.2488 19.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1209 PWs) bands (ev): -8.9810 -8.9810 -6.3312 -6.3312 4.0121 4.0121 4.1286 4.1286 4.8325 4.8325 8.2379 8.2379 8.3052 8.3052 9.3829 9.3829 13.3078 13.3078 13.7743 13.7743 17.5407 17.5407 19.2306 19.2306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -8.4862 -8.4862 -6.7954 -6.7954 4.3327 4.3327 4.6440 4.6440 6.2390 6.2390 6.3300 6.3300 8.4610 8.4610 9.2911 9.2911 13.5453 13.5453 14.2001 14.2001 17.5173 17.5173 18.3375 18.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -8.0786 -8.0786 -7.0919 -7.0919 4.4350 4.4350 5.1413 5.1413 5.9202 5.9202 7.3884 7.3884 7.8376 7.8376 8.9990 8.9990 13.6301 13.6301 14.3407 14.3407 16.9453 16.9453 18.0127 18.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.8613 -7.8613 -7.1965 -7.1965 4.4571 4.4571 5.2538 5.2538 6.0163 6.0163 7.5931 7.5931 8.1574 8.1574 8.5825 8.5825 13.7859 13.7859 14.1817 14.1817 16.5255 16.5255 18.0391 18.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1210 PWs) bands (ev): -8.3994 -8.3994 -6.8599 -6.8599 4.5457 4.5457 4.5635 4.5635 6.3904 6.3904 6.6298 6.6298 8.4822 8.4822 8.6976 8.6976 13.6784 13.6784 14.1126 14.1126 16.9161 16.9161 18.9415 18.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -8.5560 -8.5560 -6.7335 -6.7335 4.2674 4.2674 4.5918 4.5918 5.9692 5.9692 7.4673 7.4673 7.6562 7.6562 9.1512 9.1512 13.5339 13.5339 14.2004 14.2004 17.1259 17.1259 18.6518 18.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1214 PWs) bands (ev): -8.4862 -8.4862 -6.7954 -6.7954 4.3327 4.3327 4.6440 4.6440 6.2390 6.2390 6.3300 6.3300 8.4610 8.4610 9.2911 9.2911 13.5453 13.5453 14.2001 14.2001 17.5173 17.5173 18.3375 18.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1222 PWs) bands (ev): -8.2156 -8.2156 -7.0098 -7.0098 4.6513 4.6513 4.7896 4.7896 5.3585 5.3585 7.0492 7.0492 8.8992 8.8992 8.9852 8.9852 13.7888 13.7888 14.0780 14.0780 17.5924 17.5924 18.3968 18.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1208 PWs) bands (ev): -7.8568 -7.8568 -7.2512 -7.2512 4.2944 4.2944 5.1917 5.1917 5.4126 5.4126 8.1177 8.1177 8.2895 8.2895 8.8630 8.8630 13.9101 13.9101 14.1651 14.1651 17.4758 17.4758 17.5107 17.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.6232 -7.6232 -7.3614 -7.3614 4.0704 4.0704 5.2068 5.2068 6.0072 6.0072 7.6886 7.6886 8.4819 8.4819 9.0052 9.0052 14.0327 14.0327 14.2644 14.2644 16.7438 16.7438 17.3968 17.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -7.6168 -7.6168 -7.3354 -7.3354 4.1869 4.1869 5.1320 5.1320 6.3323 6.3323 7.1518 7.1518 8.4567 8.4567 9.1922 9.1922 13.9492 13.9492 14.4327 14.4327 16.6119 16.6119 17.2550 17.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -7.7501 -7.7501 -7.2894 -7.2894 4.3128 4.3128 5.3683 5.3683 5.9632 5.9632 7.1617 7.1617 8.4455 8.4455 8.8917 8.8917 13.7052 13.7052 14.5115 14.5115 17.0934 17.0934 17.1628 17.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -8.0786 -8.0786 -7.0919 -7.0919 4.4350 4.4350 5.1413 5.1413 5.9202 5.9202 7.3884 7.3884 7.8376 7.8376 8.9990 8.9990 13.6301 13.6301 14.3407 14.3407 16.9453 16.9453 18.0127 18.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -8.0801 -8.0801 -7.0642 -7.0642 4.6937 4.6937 4.8718 4.8718 6.4713 6.4713 7.2952 7.2952 8.1631 8.1631 8.2898 8.2898 13.7212 13.7212 13.9579 13.9579 16.4802 16.4802 18.7573 18.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1206 PWs) bands (ev): -8.1644 -8.1644 -7.0181 -7.0181 4.4942 4.4942 4.9874 4.9874 6.8577 6.8577 7.0369 7.0369 7.4621 7.4621 8.7643 8.7643 13.5694 13.5694 14.1924 14.1924 16.5724 16.5724 18.5454 18.5454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -8.0786 -8.0786 -7.0919 -7.0919 4.4350 4.4350 5.1413 5.1413 5.9202 5.9202 7.3884 7.3884 7.8376 7.8376 8.9990 8.9990 13.6301 13.6301 14.3407 14.3407 16.9453 16.9453 18.0127 18.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1208 PWs) bands (ev): -7.8568 -7.8568 -7.2512 -7.2512 4.2944 4.2944 5.1917 5.1917 5.4126 5.4126 8.1177 8.1177 8.2895 8.2895 8.8630 8.8630 13.9101 13.9101 14.1651 14.1651 17.4758 17.4758 17.5107 17.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.5926 -7.5926 -7.4129 -7.4129 3.6569 3.6569 5.6037 5.6037 5.6736 5.6736 8.3322 8.3322 8.4221 8.4221 9.0060 9.0060 13.8288 13.8288 14.2926 14.2926 16.9843 16.9843 17.6423 17.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -7.5206 -7.5206 -7.3903 -7.3903 3.3986 3.3986 5.6458 5.6458 6.2527 6.2527 7.8214 7.8214 8.1563 8.1563 9.7166 9.7166 13.8439 13.8439 14.4668 14.4668 16.4759 16.4759 17.3919 17.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1201 PWs) bands (ev): -7.5300 -7.5300 -7.3578 -7.3578 3.6708 3.6708 5.3119 5.3119 6.5912 6.5912 7.3197 7.3197 8.1615 8.1615 9.8137 9.8137 13.9922 13.9922 14.5414 14.5414 16.4477 16.4477 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 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -7.6168 -7.6168 -7.3354 -7.3354 4.1869 4.1869 5.1320 5.1320 6.3323 6.3323 7.1518 7.1518 8.4567 8.4567 9.1922 9.1922 13.9492 13.9492 14.4327 14.4327 16.6119 16.6119 17.2550 17.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.8613 -7.8613 -7.1965 -7.1965 4.4571 4.4571 5.2538 5.2538 6.0163 6.0163 7.5931 7.5931 8.1574 8.1574 8.5825 8.5825 13.7859 13.7859 14.1817 14.1817 16.5255 16.5255 18.0391 18.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -8.0130 -8.0130 -7.0877 -7.0877 4.6368 4.6368 5.0502 5.0502 6.5352 6.5352 7.5288 7.5288 7.7999 7.7999 8.3833 8.3833 13.6773 13.6773 13.9000 13.9000 16.4396 16.4396 18.6050 18.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.8613 -7.8613 -7.1965 -7.1965 4.4571 4.4571 5.2538 5.2538 6.0163 6.0163 7.5931 7.5931 8.1574 8.1574 8.5825 8.5825 13.7859 13.7859 14.1817 14.1817 16.5255 16.5255 18.0391 18.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.6232 -7.6232 -7.3614 -7.3614 4.0704 4.0704 5.2068 5.2068 6.0072 6.0072 7.6886 7.6886 8.4819 8.4819 9.0052 9.0052 14.0327 14.0327 14.2644 14.2644 16.7438 16.7438 17.3968 17.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -7.5206 -7.5206 -7.3903 -7.3903 3.3986 3.3986 5.6458 5.6458 6.2527 6.2527 7.8214 7.8214 8.1563 8.1563 9.7166 9.7166 13.8439 13.8439 14.4668 14.4668 16.4759 16.4759 17.3919 17.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1202 PWs) bands (ev): -7.5737 -7.5737 -7.3051 -7.3051 3.1156 3.1156 6.0766 6.0766 6.2711 6.2711 7.7606 7.7606 8.0148 8.0148 10.0191 10.0191 13.6670 13.6670 14.5498 14.5498 16.2340 16.2340 17.5054 17.5054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -7.8706 -7.8706 -7.2234 -7.2234 4.3854 4.3854 5.1840 5.1840 5.6011 5.6011 8.0885 8.0885 8.3797 8.3797 8.4558 8.4558 13.9784 13.9784 14.0618 14.0618 16.7994 16.7994 18.0957 18.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -8.0786 -8.0786 -7.0919 -7.0919 4.4350 4.4350 5.1413 5.1413 5.9202 5.9202 7.3884 7.3884 7.8376 7.8376 8.9990 8.9990 13.6301 13.6301 14.3407 14.3407 16.9453 16.9453 18.0127 18.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -8.1583 -8.1583 -7.0372 -7.0372 4.2880 4.2880 5.2190 5.2190 6.6970 6.6970 6.9909 6.9909 7.1407 7.1407 9.2124 9.2124 13.4595 13.4595 14.5300 14.5300 17.1169 17.1169 17.7216 17.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.6232 -7.6232 -7.3614 -7.3614 4.0704 4.0704 5.2068 5.2068 6.0072 6.0072 7.6886 7.6886 8.4819 8.4819 9.0052 9.0052 14.0327 14.0327 14.2644 14.2644 16.7438 16.7438 17.3968 17.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -7.4751 -7.4751 -7.4254 -7.4254 4.1334 4.1334 4.7489 4.7489 6.7354 6.7354 7.2074 7.2074 8.2197 8.2197 9.6670 9.6670 14.2541 14.2541 14.3634 14.3634 16.6460 16.6460 16.8530 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -7.7722 -7.7722 -7.2424 -7.2424 4.2774 4.2774 5.5203 5.5203 5.7988 5.7988 7.6088 7.6088 8.4134 8.4134 8.6035 8.6035 13.8609 13.8609 14.2300 14.2300 16.4964 16.4964 17.8314 17.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.8613 -7.8613 -7.1965 -7.1965 4.4571 4.4571 5.2538 5.2538 6.0163 6.0163 7.5931 7.5931 8.1574 8.1574 8.5825 8.5825 13.7859 13.7859 14.1817 14.1817 16.5255 16.5255 18.0391 18.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1190 PWs) bands (ev): -7.8505 -7.8505 -7.2159 -7.2159 4.2931 4.2931 5.6825 5.6825 6.0860 6.0860 6.8924 6.8924 8.1397 8.1397 8.9040 8.9040 13.5612 13.5612 14.5120 14.5120 16.7393 16.7393 17.6473 17.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -7.7501 -7.7501 -7.2894 -7.2894 4.3128 4.3128 5.3683 5.3683 5.9632 5.9632 7.1617 7.1617 8.4455 8.4455 8.8917 8.8917 13.7052 13.7052 14.5115 14.5115 17.0934 17.0934 17.1628 17.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1203 PWs) bands (ev): -7.6232 -7.6232 -7.3614 -7.3614 4.0704 4.0704 5.2068 5.2068 6.0072 6.0072 7.6886 7.6886 8.4819 8.4819 9.0052 9.0052 14.0327 14.0327 14.2644 14.2644 16.7438 16.7438 17.3968 17.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1204 PWs) bands (ev): -7.5653 -7.5653 -7.3576 -7.3576 3.6376 3.6376 5.7218 5.7218 6.0379 6.0379 7.5598 7.5598 8.2794 8.2794 9.5338 9.5338 13.8697 13.8697 14.4900 14.4900 16.5331 16.5331 17.2591 17.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1201 PWs) bands (ev): -7.5300 -7.5300 -7.3578 -7.3578 3.6708 3.6708 5.3119 5.3119 6.5912 6.5912 7.3197 7.3197 8.1615 8.1615 9.8137 9.8137 13.9922 13.9922 14.5414 14.5414 16.4477 16.4477 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 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -7.4751 -7.4751 -7.4254 -7.4254 4.1334 4.1334 4.7489 4.7489 6.7354 6.7354 7.2074 7.2074 8.2197 8.2197 9.6670 9.6670 14.2541 14.2541 14.3634 14.3634 16.6460 16.6460 16.8530 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -7.6168 -7.6168 -7.3354 -7.3354 4.1869 4.1869 5.1320 5.1320 6.3323 6.3323 7.1518 7.1518 8.4567 8.4567 9.1922 9.1922 13.9492 13.9492 14.4327 14.4327 16.6119 16.6119 17.2550 17.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -7.6204 -7.6204 -7.3314 -7.3314 3.9918 3.9918 5.6449 5.6449 6.3745 6.3745 6.6580 6.6580 8.5379 8.5379 9.2518 9.2518 13.7328 13.7328 14.6233 14.6233 16.8105 16.8105 17.0220 17.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -7.6168 -7.6168 -7.3354 -7.3354 4.1869 4.1869 5.1320 5.1320 6.3323 6.3323 7.1518 7.1518 8.4567 8.4567 9.1922 9.1922 13.9492 13.9492 14.4327 14.4327 16.6119 16.6119 17.2550 17.2550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.0678 ev ! total energy = -74.83833920 Ry Harris-Foulkes estimate = -74.83833920 Ry estimated scf accuracy < 3.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -11.99296030 Ry hartree contribution = 19.05798937 Ry xc contribution = -21.84959595 Ry ewald contribution = -60.05377232 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file ZrO2.save init_run : 0.83s CPU 0.90s WALL ( 1 calls) electrons : 37.38s CPU 38.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.69s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.98s CPU 35.21s WALL ( 17 calls) sum_band : 3.28s CPU 3.40s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.04s WALL ( 18 calls) newd : 0.04s CPU 0.04s WALL ( 18 calls) mix_rho : 0.02s CPU 0.03s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 2975 calls) cegterg : 33.48s CPU 34.42s WALL ( 1445 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.19s WALL ( 1445 calls) addusdens : 0.02s CPU 0.02s WALL ( 17 calls) Called by *egterg: h_psi : 17.04s CPU 17.55s WALL ( 6512 calls) s_psi : 0.28s CPU 0.24s WALL ( 6512 calls) g_psi : 0.04s CPU 0.03s WALL ( 4982 calls) cdiaghg : 14.24s CPU 14.67s WALL ( 6427 calls) cegterg:over : 0.88s CPU 0.87s WALL ( 4982 calls) cegterg:upda : 0.60s CPU 0.63s WALL ( 4982 calls) cegterg:last : 0.32s CPU 0.29s WALL ( 1584 calls) cdiaghg:chol : 0.74s CPU 0.77s WALL ( 6427 calls) cdiaghg:inve : 0.15s CPU 0.19s WALL ( 6427 calls) cdiaghg:para : 1.00s CPU 1.02s WALL ( 12854 calls) Called by h_psi: h_psi:vloc : 16.01s CPU 16.49s WALL ( 6512 calls) h_psi:vnl : 1.00s CPU 1.03s WALL ( 6512 calls) add_vuspsi : 0.39s CPU 0.41s WALL ( 6512 calls) General routines calbec : 0.78s CPU 0.77s WALL ( 7957 calls) fft : 0.07s CPU 0.08s WALL ( 542 calls) ffts : 0.01s CPU 0.01s WALL ( 140 calls) fftw : 17.50s CPU 17.97s WALL ( 487744 calls) interpolate : 0.04s CPU 0.03s WALL ( 140 calls) Parallel routines fft_scatter : 9.31s CPU 9.73s WALL ( 488426 calls) PWSCF : 39.86s CPU 42.42s WALL This run was terminated on: 20:58: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=