Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 48 13 2869 1315 198 Max 81 49 14 2874 1339 203 Sum 2905 1735 499 103379 47831 7239 bravais-lattice index = 14 lattice parameter (alat) = 10.6084 a.u. unit-cell volume = 844.1778 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 10.608394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) W 14.00 183.84000 W( 1.00) Sr 10.00 87.62000 Sr( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 103379 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47831 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 334, 94) NL pseudopotentials 0.56 Mb ( 167, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 334, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.63 Mb ( 220, 2, 94) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.98369, renormalised to 78.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 12.6 secs total energy = -552.89609075 Ry Harris-Foulkes estimate = -555.82117959 Ry estimated scf accuracy < 3.78386904 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 4.1 total cpu time spent up to now is 21.4 secs total energy = -551.39521760 Ry Harris-Foulkes estimate = -558.62218439 Ry estimated scf accuracy < 21.67494890 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 4.9 total cpu time spent up to now is 29.2 secs total energy = -555.16340543 Ry Harris-Foulkes estimate = -555.35005962 Ry estimated scf accuracy < 0.59324311 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.6 secs total energy = -555.18396842 Ry Harris-Foulkes estimate = -555.28866479 Ry estimated scf accuracy < 0.88290894 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-04, avg # of iterations = 1.4 total cpu time spent up to now is 39.3 secs total energy = -555.19763611 Ry Harris-Foulkes estimate = -555.24619458 Ry estimated scf accuracy < 0.11101527 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.4 total cpu time spent up to now is 47.3 secs total energy = -555.23242425 Ry Harris-Foulkes estimate = -555.23877644 Ry estimated scf accuracy < 0.02497491 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 2.6 total cpu time spent up to now is 52.3 secs total energy = -555.23262914 Ry Harris-Foulkes estimate = -555.23430638 Ry estimated scf accuracy < 0.00280115 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 6.7 total cpu time spent up to now is 62.6 secs total energy = -555.23446151 Ry Harris-Foulkes estimate = -555.23479100 Ry estimated scf accuracy < 0.00137433 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -555.23440115 Ry Harris-Foulkes estimate = -555.23451947 Ry estimated scf accuracy < 0.00029100 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 5.2 total cpu time spent up to now is 74.9 secs total energy = -555.23450215 Ry Harris-Foulkes estimate = -555.23450482 Ry estimated scf accuracy < 0.00000557 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 3.6 total cpu time spent up to now is 82.3 secs total energy = -555.23450462 Ry Harris-Foulkes estimate = -555.23450471 Ry estimated scf accuracy < 0.00000065 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 2.2 total cpu time spent up to now is 87.2 secs total energy = -555.23450459 Ry Harris-Foulkes estimate = -555.23450467 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 3.3 total cpu time spent up to now is 94.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -64.6097 -64.6097 -35.9904 -35.9904 -26.2492 -26.2492 -26.2492 -26.2492 -23.2526 -23.2526 -23.2043 -23.2043 -8.1207 -8.1207 -7.1129 -7.1129 -7.1129 -7.1129 -6.8767 -6.8767 -6.6379 -6.6379 -6.6379 -6.6379 -6.2054 -6.2054 -6.0137 -6.0137 -5.1101 -5.1101 -5.1101 -5.1101 -4.8716 -4.8716 -4.8716 -4.8716 3.8868 3.8868 4.8564 4.8564 4.8564 4.8564 5.4459 5.4459 5.4644 5.4644 5.4644 5.4644 6.1590 6.1590 6.6062 6.6062 6.6062 6.6062 8.3428 8.3428 8.3428 8.3428 8.3589 8.3589 8.8437 8.8437 8.9523 8.9523 8.9523 8.9523 9.4450 9.4450 9.4636 9.4636 9.4636 9.4636 10.3849 10.3849 10.3849 10.3849 10.5746 10.5746 12.2429 12.2429 12.2429 12.2429 13.0833 13.0833 13.0833 13.0833 13.4147 13.4147 15.0108 15.0108 15.0108 15.0108 15.2094 15.2094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5976 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2496 -26.2496 -26.2493 -26.2493 -23.2470 -23.2470 -23.2084 -23.2084 -8.0973 -8.0973 -7.1864 -7.1864 -7.1702 -7.1702 -7.0431 -7.0431 -6.8104 -6.8104 -6.6343 -6.6343 -6.0213 -6.0213 -5.9377 -5.9377 -5.0344 -5.0344 -4.9436 -4.9436 -4.8510 -4.8510 -4.7967 -4.7967 4.1716 4.1716 4.8914 4.8914 4.9070 4.9070 5.3671 5.3671 5.5357 5.5357 5.5438 5.5438 6.0452 6.0452 6.4666 6.4666 6.6258 6.6258 7.8278 7.8278 7.8419 7.8419 8.2036 8.2036 8.4410 8.4410 8.6366 8.6366 8.6745 8.6745 9.1989 9.1989 9.2191 9.2191 9.3440 9.3440 10.7362 10.7362 10.8066 10.8066 10.9342 10.9342 12.5960 12.5960 12.6279 12.6279 12.9601 12.9601 12.9950 12.9950 13.3251 13.3251 15.4660 15.4660 15.4704 15.4704 15.8152 15.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5978 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2503 -26.2503 -26.2493 -26.2493 -23.2338 -23.2338 -23.2193 -23.2193 -7.9974 -7.9974 -7.4453 -7.4453 -7.2848 -7.2848 -7.2519 -7.2519 -6.8623 -6.8623 -6.6342 -6.6342 -5.8854 -5.8854 -5.7914 -5.7914 -4.9058 -4.9058 -4.8281 -4.8281 -4.7098 -4.7098 -4.6707 -4.6707 4.6702 4.6702 4.9572 4.9572 4.9901 4.9901 5.4126 5.4126 5.7357 5.7357 5.7544 5.7544 5.7981 5.7981 6.4196 6.4196 6.6465 6.6465 6.9610 6.9610 7.0741 7.0741 7.0806 7.0806 8.4233 8.4233 8.4492 8.4492 8.6829 8.6829 8.7412 8.7412 8.7633 8.7633 9.0677 9.0677 11.2325 11.2325 11.3148 11.3148 11.3897 11.3897 12.6412 12.6412 12.7608 12.7608 13.1182 13.1182 13.2035 13.2035 13.2625 13.2625 16.4799 16.4799 16.5066 16.5066 16.7239 16.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5976 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2496 -26.2496 -26.2493 -26.2493 -23.2470 -23.2470 -23.2084 -23.2084 -8.0973 -8.0973 -7.1864 -7.1864 -7.1702 -7.1702 -7.0431 -7.0431 -6.8104 -6.8104 -6.6343 -6.6343 -6.0213 -6.0213 -5.9377 -5.9377 -5.0344 -5.0344 -4.9436 -4.9436 -4.8510 -4.8510 -4.7967 -4.7967 4.1716 4.1716 4.8914 4.8914 4.9070 4.9070 5.3671 5.3671 5.5357 5.5357 5.5438 5.5438 6.0452 6.0452 6.4666 6.4666 6.6258 6.6258 7.8278 7.8278 7.8419 7.8419 8.2036 8.2036 8.4410 8.4410 8.6366 8.6366 8.6745 8.6745 9.1989 9.1989 9.2191 9.2191 9.3440 9.3440 10.7362 10.7362 10.8066 10.8066 10.9342 10.9342 12.5960 12.5960 12.6279 12.6279 12.9601 12.9601 12.9950 12.9950 13.3251 13.3251 15.4660 15.4660 15.4704 15.4704 15.8152 15.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5998 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2498 -26.2498 -26.2493 -26.2493 -23.2457 -23.2457 -23.2093 -23.2093 -8.1206 -8.1206 -7.2660 -7.2660 -7.1021 -7.1021 -6.9801 -6.9801 -6.8867 -6.8867 -6.7193 -6.7193 -5.9465 -5.9465 -5.9321 -5.9321 -4.9694 -4.9694 -4.9263 -4.9263 -4.8575 -4.8575 -4.7588 -4.7588 4.1024 4.1024 4.8485 4.8485 5.0061 5.0061 5.2062 5.2062 5.6074 5.6074 5.6185 5.6185 6.1093 6.1093 6.5028 6.5028 6.6191 6.6191 7.8461 7.8461 7.8740 7.8740 8.0218 8.0218 8.0784 8.0784 8.6728 8.6728 8.7367 8.7367 9.0450 9.0450 9.0764 9.0764 9.4305 9.4305 10.4709 10.4709 11.0716 11.0716 11.1648 11.1648 12.2426 12.2426 12.8669 12.8669 13.0015 13.0015 13.0118 13.0118 13.3606 13.3606 15.5706 15.5706 15.6010 15.6010 16.0840 16.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5995 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2503 -26.2503 -26.2495 -26.2495 -23.2364 -23.2364 -23.2165 -23.2165 -8.0894 -8.0894 -7.4809 -7.4809 -7.2037 -7.2037 -7.1024 -7.1024 -6.9225 -6.9225 -6.7097 -6.7097 -5.8494 -5.8494 -5.7982 -5.7982 -4.8563 -4.8563 -4.8236 -4.8236 -4.7284 -4.7284 -4.6614 -4.6614 4.2660 4.2660 4.8731 4.8731 4.9575 4.9575 5.1515 5.1515 5.7719 5.7719 5.8295 5.8295 6.0925 6.0925 6.5334 6.5334 6.7306 6.7306 7.0311 7.0311 7.1861 7.1861 7.8485 7.8485 8.2037 8.2037 8.2758 8.2758 8.4504 8.4504 8.5744 8.5744 8.6621 8.6621 9.2631 9.2631 10.8546 10.8546 11.4238 11.4238 11.4918 11.4918 12.5869 12.5869 12.8747 12.8747 12.9308 12.9308 13.1247 13.1247 13.3192 13.3192 16.3338 16.3338 16.4008 16.4008 16.7461 16.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5974 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2504 -26.2504 -26.2496 -26.2496 -23.2277 -23.2277 -23.2244 -23.2244 -7.9768 -7.9768 -7.7030 -7.7030 -7.2940 -7.2940 -7.0893 -7.0893 -6.8740 -6.8740 -6.7159 -6.7159 -5.8140 -5.8140 -5.7583 -5.7583 -4.8244 -4.8244 -4.7884 -4.7884 -4.6553 -4.6553 -4.6455 -4.6455 4.4274 4.4274 4.8381 4.8381 4.9794 4.9794 5.5262 5.5262 5.5887 5.5887 5.8213 5.8213 5.9358 5.9358 6.5126 6.5126 6.6894 6.6894 7.0270 7.0270 7.0724 7.0724 7.3377 7.3377 8.0820 8.0820 8.2183 8.2183 8.4025 8.4025 8.5140 8.5140 8.7476 8.7476 8.9325 8.9325 11.3228 11.3228 11.4165 11.4165 11.5072 11.5072 12.6807 12.6807 12.8119 12.8119 12.9729 12.9729 13.2015 13.2015 13.2830 13.2830 16.8565 16.8565 17.1379 17.1379 17.1821 17.1821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5971 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2500 -26.2500 -26.2494 -26.2494 -23.2395 -23.2395 -23.2142 -23.2142 -8.0615 -8.0615 -7.4175 -7.4175 -7.2721 -7.2721 -7.0062 -7.0062 -6.9294 -6.9294 -6.6576 -6.6576 -5.8867 -5.8867 -5.8559 -5.8559 -4.9218 -4.9218 -4.8171 -4.8171 -4.7849 -4.7849 -4.7161 -4.7161 4.3598 4.3598 4.9225 4.9225 4.9949 4.9949 5.2650 5.2650 5.6089 5.6089 5.7711 5.7711 5.9426 5.9426 6.4495 6.4495 6.6420 6.6420 7.0295 7.0295 7.6004 7.6004 7.9072 7.9072 8.2187 8.2187 8.2969 8.2969 8.5653 8.5653 8.8179 8.8179 8.9476 8.9476 9.1636 9.1636 11.0470 11.0470 11.1701 11.1701 11.3136 11.3136 12.5468 12.5468 12.7832 12.7832 12.9425 12.9425 13.2303 13.2303 13.2762 13.2762 16.0507 16.0507 16.1712 16.1712 16.5764 16.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5978 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2503 -26.2503 -26.2493 -26.2493 -23.2338 -23.2338 -23.2193 -23.2193 -7.9974 -7.9974 -7.4453 -7.4453 -7.2848 -7.2848 -7.2519 -7.2519 -6.8623 -6.8623 -6.6342 -6.6342 -5.8854 -5.8854 -5.7914 -5.7914 -4.9058 -4.9058 -4.8281 -4.8281 -4.7098 -4.7098 -4.6707 -4.6707 4.6702 4.6702 4.9572 4.9572 4.9901 4.9901 5.4126 5.4126 5.7357 5.7357 5.7544 5.7544 5.7981 5.7981 6.4196 6.4196 6.6465 6.6465 6.9610 6.9610 7.0741 7.0741 7.0806 7.0806 8.4233 8.4233 8.4492 8.4492 8.6829 8.6829 8.7412 8.7412 8.7633 8.7633 9.0677 9.0677 11.2325 11.2325 11.3148 11.3148 11.3897 11.3897 12.6412 12.6412 12.7608 12.7608 13.1182 13.1182 13.2035 13.2035 13.2625 13.2625 16.4799 16.4799 16.5066 16.5066 16.7239 16.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5995 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2503 -26.2503 -26.2495 -26.2495 -23.2364 -23.2364 -23.2165 -23.2165 -8.0894 -8.0894 -7.4809 -7.4809 -7.2037 -7.2037 -7.1024 -7.1024 -6.9225 -6.9225 -6.7097 -6.7097 -5.8494 -5.8494 -5.7982 -5.7982 -4.8563 -4.8563 -4.8236 -4.8236 -4.7284 -4.7284 -4.6614 -4.6614 4.2660 4.2660 4.8731 4.8731 4.9575 4.9575 5.1515 5.1515 5.7719 5.7719 5.8295 5.8295 6.0925 6.0925 6.5334 6.5334 6.7306 6.7306 7.0311 7.0311 7.1861 7.1861 7.8485 7.8485 8.2037 8.2037 8.2758 8.2758 8.4504 8.4504 8.5744 8.5744 8.6621 8.6621 9.2631 9.2631 10.8546 10.8546 11.4238 11.4238 11.4918 11.4918 12.5869 12.5869 12.8747 12.8747 12.9308 12.9308 13.1247 13.1247 13.3192 13.3192 16.3338 16.3338 16.4008 16.4008 16.7461 16.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5986 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2505 -26.2505 -26.2495 -26.2495 -23.2343 -23.2343 -23.2174 -23.2174 -8.2010 -8.2010 -7.4338 -7.4338 -7.1263 -7.1263 -7.1167 -7.1167 -7.0844 -7.0844 -6.7380 -6.7380 -5.8491 -5.8491 -5.6867 -5.6867 -4.8346 -4.8346 -4.7459 -4.7459 -4.6664 -4.6664 -4.5841 -4.5841 3.9063 3.9063 4.7523 4.7523 4.8807 4.8807 4.9795 4.9795 5.8960 5.8960 5.9719 5.9719 6.3604 6.3604 6.6428 6.6428 7.0357 7.0357 7.2568 7.2568 7.3853 7.3853 7.4132 7.4132 7.6987 7.6987 8.1403 8.1403 8.1424 8.1424 8.5666 8.5666 8.6584 8.6584 9.3875 9.3875 10.5280 10.5280 11.6024 11.6024 11.6614 11.6614 12.2405 12.2405 12.7791 12.7791 12.9796 12.9796 13.1536 13.1536 13.5343 13.5343 16.4201 16.4201 16.5747 16.5747 16.6167 16.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5942 PWs) bands (ev): -64.6097 -64.6097 -35.9904 -35.9904 -26.2505 -26.2505 -26.2496 -26.2496 -23.2298 -23.2298 -23.2214 -23.2214 -8.1312 -8.1312 -7.6437 -7.6437 -7.2467 -7.2467 -7.0291 -7.0291 -6.9469 -6.9469 -6.7867 -6.7867 -5.8053 -5.8053 -5.6794 -5.6794 -4.8087 -4.8087 -4.7215 -4.7215 -4.6327 -4.6327 -4.5824 -4.5824 3.9869 3.9869 4.8211 4.8211 4.9217 4.9217 5.0176 5.0176 5.7481 5.7481 5.9680 5.9680 6.2828 6.2828 6.6078 6.6078 6.8635 6.8635 7.1626 7.1626 7.3773 7.3773 7.7820 7.7820 7.9319 7.9319 7.9784 7.9784 8.0682 8.0682 8.1393 8.1393 8.4282 8.4282 9.2430 9.2430 10.8828 10.8828 11.5894 11.5894 11.6541 11.6541 12.5843 12.5843 12.6367 12.6367 12.9008 12.9008 13.1398 13.1398 13.5088 13.5088 16.6496 16.6500 16.9307 16.9307 17.0347 17.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5974 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2504 -26.2504 -26.2496 -26.2496 -23.2277 -23.2277 -23.2244 -23.2244 -7.9768 -7.9768 -7.7030 -7.7030 -7.2940 -7.2940 -7.0893 -7.0893 -6.8740 -6.8740 -6.7159 -6.7159 -5.8140 -5.8140 -5.7583 -5.7583 -4.8244 -4.8244 -4.7884 -4.7884 -4.6553 -4.6553 -4.6455 -4.6455 4.4274 4.4274 4.8381 4.8381 4.9794 4.9794 5.5262 5.5262 5.5887 5.5887 5.8213 5.8213 5.9358 5.9358 6.5126 6.5126 6.6894 6.6894 7.0270 7.0270 7.0724 7.0724 7.3377 7.3377 8.0820 8.0820 8.2183 8.2183 8.4025 8.4025 8.5140 8.5140 8.7476 8.7476 8.9325 8.9325 11.3228 11.3228 11.4165 11.4165 11.5072 11.5072 12.6807 12.6807 12.8119 12.8119 12.9729 12.9729 13.2015 13.2015 13.2830 13.2830 16.8564 16.8565 17.1379 17.1379 17.1822 17.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5995 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2503 -26.2503 -26.2495 -26.2495 -23.2364 -23.2364 -23.2165 -23.2165 -8.0894 -8.0894 -7.4809 -7.4809 -7.2037 -7.2037 -7.1024 -7.1024 -6.9225 -6.9225 -6.7097 -6.7097 -5.8494 -5.8494 -5.7982 -5.7982 -4.8563 -4.8563 -4.8236 -4.8236 -4.7284 -4.7284 -4.6614 -4.6614 4.2660 4.2660 4.8731 4.8731 4.9575 4.9575 5.1515 5.1515 5.7719 5.7719 5.8295 5.8295 6.0925 6.0925 6.5334 6.5334 6.7306 6.7306 7.0311 7.0311 7.1861 7.1861 7.8485 7.8485 8.2037 8.2037 8.2758 8.2758 8.4504 8.4504 8.5744 8.5744 8.6621 8.6621 9.2631 9.2631 10.8546 10.8546 11.4238 11.4238 11.4918 11.4918 12.5869 12.5869 12.8747 12.8747 12.9308 12.9308 13.1247 13.1247 13.3192 13.3192 16.3338 16.3338 16.4008 16.4008 16.7461 16.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5971 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2500 -26.2500 -26.2494 -26.2494 -23.2395 -23.2395 -23.2142 -23.2142 -8.0615 -8.0615 -7.4175 -7.4175 -7.2721 -7.2721 -7.0062 -7.0062 -6.9294 -6.9294 -6.6576 -6.6576 -5.8867 -5.8867 -5.8559 -5.8559 -4.9218 -4.9218 -4.8171 -4.8171 -4.7849 -4.7849 -4.7161 -4.7161 4.3598 4.3598 4.9225 4.9225 4.9949 4.9949 5.2650 5.2650 5.6089 5.6089 5.7711 5.7711 5.9426 5.9426 6.4495 6.4495 6.6420 6.6420 7.0295 7.0295 7.6004 7.6004 7.9072 7.9072 8.2187 8.2187 8.2969 8.2969 8.5653 8.5653 8.8179 8.8179 8.9476 8.9476 9.1636 9.1636 11.0470 11.0470 11.1701 11.1701 11.3136 11.3136 12.5467 12.5467 12.7832 12.7832 12.9425 12.9425 13.2303 13.2303 13.2762 13.2762 16.0507 16.0507 16.1712 16.1712 16.5764 16.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5985 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2504 -26.2504 -26.2497 -26.2497 -23.2295 -23.2295 -23.2221 -23.2221 -8.0472 -8.0472 -7.7408 -7.7408 -7.2040 -7.2040 -7.0457 -7.0457 -6.9096 -6.9096 -6.7911 -6.7911 -5.7774 -5.7774 -5.7337 -5.7337 -4.7853 -4.7853 -4.7700 -4.7700 -4.6427 -4.6427 -4.6158 -4.6158 4.1318 4.1318 4.9007 4.9007 4.9718 4.9718 5.1200 5.1200 5.5762 5.5762 5.9464 5.9464 6.1831 6.1831 6.5924 6.5924 6.7214 6.7214 7.2621 7.2621 7.2846 7.2846 7.6356 7.6356 7.9137 7.9137 8.0842 8.0842 8.1630 8.1630 8.2046 8.2046 8.6474 8.6474 9.0643 9.0643 11.1264 11.1264 11.4526 11.4526 11.6338 11.6338 12.5588 12.5588 12.8329 12.8329 12.9313 12.9313 13.0543 13.0543 13.4417 13.4417 16.8577 16.8578 16.9200 16.9201 17.2131 17.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5974 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2504 -26.2504 -26.2496 -26.2496 -23.2277 -23.2277 -23.2244 -23.2244 -7.9768 -7.9768 -7.7030 -7.7030 -7.2940 -7.2940 -7.0893 -7.0893 -6.8740 -6.8740 -6.7159 -6.7159 -5.8140 -5.8140 -5.7583 -5.7583 -4.8244 -4.8244 -4.7884 -4.7884 -4.6553 -4.6553 -4.6455 -4.6455 4.4274 4.4274 4.8381 4.8381 4.9794 4.9794 5.5262 5.5262 5.5887 5.5887 5.8213 5.8213 5.9358 5.9358 6.5126 6.5126 6.6894 6.6894 7.0270 7.0270 7.0724 7.0724 7.3377 7.3377 8.0820 8.0820 8.2183 8.2183 8.4025 8.4025 8.5140 8.5140 8.7476 8.7476 8.9325 8.9325 11.3228 11.3228 11.4165 11.4165 11.5072 11.5072 12.6807 12.6807 12.8119 12.8119 12.9729 12.9729 13.2015 13.2015 13.2830 13.2830 16.8565 16.8565 17.1379 17.1379 17.1821 17.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5985 PWs) bands (ev): -64.6097 -64.6097 -35.9905 -35.9905 -26.2504 -26.2504 -26.2497 -26.2497 -23.2295 -23.2295 -23.2221 -23.2221 -8.0472 -8.0472 -7.7408 -7.7408 -7.2040 -7.2040 -7.0457 -7.0457 -6.9096 -6.9096 -6.7911 -6.7911 -5.7774 -5.7774 -5.7337 -5.7337 -4.7853 -4.7853 -4.7700 -4.7700 -4.6427 -4.6427 -4.6158 -4.6158 4.1318 4.1318 4.9007 4.9007 4.9718 4.9718 5.1200 5.1200 5.5762 5.5762 5.9464 5.9464 6.1831 6.1831 6.5924 6.5924 6.7214 6.7214 7.2621 7.2621 7.2846 7.2846 7.6356 7.6356 7.9137 7.9137 8.0842 8.0842 8.1630 8.1630 8.2046 8.2046 8.6474 8.6474 9.0643 9.0643 11.1264 11.1264 11.4526 11.4526 11.6338 11.6338 12.5588 12.5588 12.8329 12.8329 12.9313 12.9313 13.0543 13.0543 13.4417 13.4417 16.8577 16.8577 16.9200 16.9200 17.2131 17.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5942 PWs) bands (ev): -64.6097 -64.6097 -35.9904 -35.9904 -26.2505 -26.2505 -26.2496 -26.2496 -23.2298 -23.2298 -23.2214 -23.2214 -8.1312 -8.1312 -7.6437 -7.6437 -7.2467 -7.2467 -7.0291 -7.0291 -6.9469 -6.9469 -6.7867 -6.7867 -5.8053 -5.8053 -5.6794 -5.6794 -4.8087 -4.8087 -4.7215 -4.7215 -4.6327 -4.6327 -4.5824 -4.5824 3.9869 3.9869 4.8211 4.8211 4.9217 4.9217 5.0176 5.0176 5.7481 5.7481 5.9680 5.9680 6.2828 6.2828 6.6078 6.6078 6.8635 6.8635 7.1626 7.1626 7.3773 7.3773 7.7820 7.7820 7.9319 7.9319 7.9784 7.9784 8.0682 8.0682 8.1393 8.1393 8.4282 8.4282 9.2430 9.2430 10.8828 10.8828 11.5894 11.5894 11.6541 11.6541 12.5843 12.5843 12.6367 12.6367 12.9008 12.9008 13.1398 13.1398 13.5088 13.5088 16.6496 16.6499 16.9307 16.9307 17.0347 17.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9531 ev ! total energy = -555.23450463 Ry Harris-Foulkes estimate = -555.23450463 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.49273647 Ry hartree contribution = 104.77386957 Ry xc contribution = -152.57349425 Ry ewald contribution = -398.94214348 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sr2FeWO6.save init_run : 2.50s CPU 2.64s WALL ( 1 calls) electrons : 87.08s CPU 88.06s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.11s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.38s CPU 74.20s WALL ( 13 calls) sum_band : 11.82s CPU 11.94s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.72s CPU 1.77s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 513 calls) cegterg : 71.24s CPU 71.91s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.33s WALL ( 247 calls) addusdens : 1.48s CPU 1.50s WALL ( 13 calls) Called by *egterg: h_psi : 44.50s CPU 44.97s WALL ( 1204 calls) s_psi : 2.75s CPU 2.79s WALL ( 1204 calls) g_psi : 0.10s CPU 0.08s WALL ( 938 calls) cdiaghg : 18.32s CPU 18.48s WALL ( 1185 calls) cegterg:over : 2.60s CPU 2.67s WALL ( 938 calls) cegterg:upda : 2.18s CPU 2.18s WALL ( 938 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 247 calls) cdiaghg:chol : 1.16s CPU 1.11s WALL ( 1185 calls) cdiaghg:inve : 0.76s CPU 0.80s WALL ( 1185 calls) cdiaghg:para : 1.48s CPU 1.45s WALL ( 2370 calls) Called by h_psi: h_psi:vloc : 38.24s CPU 38.63s WALL ( 1204 calls) h_psi:vnl : 6.12s CPU 6.19s WALL ( 1204 calls) add_vuspsi : 3.25s CPU 3.18s WALL ( 1204 calls) General routines calbec : 3.94s CPU 4.09s WALL ( 1451 calls) fft : 0.20s CPU 0.20s WALL ( 418 calls) ffts : 0.05s CPU 0.03s WALL ( 108 calls) fftw : 42.64s CPU 42.90s WALL ( 299752 calls) interpolate : 0.10s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 12.67s CPU 12.84s WALL ( 300278 calls) PWSCF : 1m34.37s CPU 1m36.76s WALL This run was terminated on: 18:15:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=