Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:15:18 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 54 43 12 1561 1131 176 Max 55 44 13 1563 1150 180 Sum 1945 1573 451 56233 41151 6375 bravais-lattice index = 14 lattice parameter (alat) = 10.1902 a.u. unit-cell volume = 748.2159 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 10.190151 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 H 1.00 1.00790 H( 1.00) Os 16.00 190.23000 Os( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 56233 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 41151 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 300, 50) NL pseudopotentials 0.26 Mb ( 150, 114) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1563) G-vector shells 0.00 Mb ( 416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 300, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 114, 2, 50) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.98449, renormalised to 42.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 8.8 secs total energy = -347.45062584 Ry Harris-Foulkes estimate = -347.77360447 Ry estimated scf accuracy < 0.54351225 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 5.2 total cpu time spent up to now is 14.1 secs total energy = -347.31978238 Ry Harris-Foulkes estimate = -347.78965367 Ry estimated scf accuracy < 1.06477660 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.5 secs total energy = -347.58407200 Ry Harris-Foulkes estimate = -347.65767126 Ry estimated scf accuracy < 0.23002831 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.3 total cpu time spent up to now is 22.1 secs total energy = -347.61394153 Ry Harris-Foulkes estimate = -347.61487605 Ry estimated scf accuracy < 0.00330901 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 5.8 total cpu time spent up to now is 27.5 secs total energy = -347.61526854 Ry Harris-Foulkes estimate = -347.61526975 Ry estimated scf accuracy < 0.00008185 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.4 total cpu time spent up to now is 31.7 secs total energy = -347.61528131 Ry Harris-Foulkes estimate = -347.61528211 Ry estimated scf accuracy < 0.00000219 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs total energy = -347.61528193 Ry Harris-Foulkes estimate = -347.61528191 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 40.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8511 -32.8511 -32.8511 -32.8511 -26.7247 -26.7247 -26.6578 -26.6578 -9.6537 -9.6537 -9.4229 -9.4229 -8.5411 -8.5411 -8.5411 -8.5411 -8.2650 -8.2650 -8.2650 -8.2650 0.4068 0.4068 3.0212 3.0212 3.0212 3.0212 4.2895 4.2895 4.7796 4.7796 4.7796 4.7796 6.9626 6.9626 6.9626 6.9626 7.3987 7.3987 11.1528 11.1528 11.2082 11.2082 11.2082 11.2082 14.3584 14.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 5101 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8512 -32.8512 -32.8511 -32.8511 -26.7198 -26.7198 -26.6621 -26.6621 -9.6411 -9.6411 -9.4441 -9.4441 -8.5294 -8.5294 -8.5250 -8.5250 -8.2977 -8.2977 -8.2863 -8.2863 0.6255 0.6255 3.0074 3.0074 3.0118 3.0118 4.2644 4.2644 4.7495 4.7495 4.9551 4.9551 6.8960 6.8960 6.9446 6.9446 7.3600 7.3600 11.1703 11.1703 11.1708 11.1708 11.7014 11.7014 12.9874 12.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5135 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8515 -32.8515 -32.8512 -32.8512 -26.7069 -26.7069 -26.6738 -26.6738 -9.6063 -9.6063 -9.4959 -9.4959 -8.4969 -8.4969 -8.4796 -8.4796 -8.3709 -8.3709 -8.3423 -8.3423 1.1432 1.1432 2.9953 2.9953 3.0049 3.0049 3.9004 3.9004 4.9834 4.9834 5.3285 5.3285 6.7377 6.7377 6.8987 6.8987 7.2855 7.2855 11.1634 11.1634 11.1661 11.1661 11.6060 11.6060 12.4126 12.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 5168 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8517 -32.8517 -32.8512 -32.8512 -26.6907 -26.6907 -26.6895 -26.6895 -9.5612 -9.5612 -9.5495 -9.5495 -8.4535 -8.4535 -8.4339 -8.4339 -8.4176 -8.4176 -8.4095 -8.4095 1.4769 1.4769 2.9949 2.9949 3.0060 3.0060 3.6256 3.6256 5.1456 5.1456 5.5344 5.5344 6.6504 6.6504 6.8668 6.8668 7.2492 7.2492 11.0834 11.0835 11.2417 11.2417 11.2435 11.2435 11.9495 12.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0680 ( 5101 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8512 -32.8512 -32.8511 -32.8511 -26.7198 -26.7198 -26.6621 -26.6621 -9.6411 -9.6411 -9.4441 -9.4441 -8.5294 -8.5294 -8.5250 -8.5250 -8.2977 -8.2977 -8.2863 -8.2863 0.6255 0.6255 3.0074 3.0074 3.0118 3.0118 4.2644 4.2644 4.7495 4.7495 4.9551 4.9551 6.8960 6.8960 6.9446 6.9446 7.3600 7.3600 11.1703 11.1703 11.1708 11.1708 11.7014 11.7014 12.9874 12.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.1361 ( 5121 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8513 -32.8513 -32.8511 -32.8511 -26.7186 -26.7186 -26.6632 -26.6632 -9.6392 -9.6392 -9.4521 -9.4521 -8.5568 -8.5568 -8.4889 -8.4889 -8.3382 -8.3382 -8.2577 -8.2577 0.6970 0.6970 2.9043 2.9043 3.0932 3.0932 4.3152 4.3152 4.7775 4.7775 4.9312 4.9312 6.8601 6.8601 6.9439 6.9439 7.3520 7.3520 10.9965 10.9965 11.0537 11.0537 11.9839 11.9839 13.2873 13.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.3402 ( 5150 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8515 -32.8515 -32.8512 -32.8512 -26.7094 -26.7094 -26.6714 -26.6714 -9.6178 -9.6178 -9.4944 -9.4944 -8.5551 -8.5551 -8.4328 -8.4328 -8.4091 -8.4091 -8.2760 -8.2760 1.1162 1.1162 2.8274 2.8274 3.1211 3.1211 4.1456 4.1456 4.9001 4.9001 5.1889 5.1889 6.7288 6.7288 6.9079 6.9079 7.2995 7.2995 10.6377 10.6377 10.9777 10.9777 12.1567 12.1567 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.6804 ( 5161 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6954 -26.6954 -26.6846 -26.6846 -9.5802 -9.5802 -9.5462 -9.5462 -8.5221 -8.5221 -8.4767 -8.4767 -8.3712 -8.3712 -8.3307 -8.3307 1.5419 1.5419 2.8396 2.8396 3.0755 3.0755 3.8936 3.8936 4.9902 4.9902 5.4229 5.4229 6.6963 6.6963 6.8587 6.8587 7.2546 7.2546 10.3587 10.3587 11.1783 11.1783 11.6610 11.6610 11.7496 11.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.4763 ( 5159 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6996 -26.6996 -26.6806 -26.6806 -9.5919 -9.5919 -9.5284 -9.5284 -8.5226 -8.5226 -8.4563 -8.4563 -8.4012 -8.4012 -8.3180 -8.3180 1.4285 1.4285 2.9241 2.9241 2.9990 2.9990 3.9804 3.9804 4.9014 4.9014 5.4023 5.4023 6.7255 6.7255 6.8696 6.8696 7.2616 7.2616 10.5078 10.5078 11.1763 11.1763 11.5900 11.5900 12.0216 12.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2722 ( 5138 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8514 -32.8514 -32.8512 -32.8512 -26.7126 -26.7126 -26.6685 -26.6685 -9.6238 -9.6238 -9.4760 -9.4760 -8.5392 -8.5392 -8.4714 -8.4714 -8.3703 -8.3703 -8.2864 -8.2864 0.9454 0.9454 2.9615 2.9615 3.0141 3.0141 4.1967 4.1967 4.7957 4.7957 5.1470 5.1470 6.8001 6.8001 6.9195 6.9195 7.3151 7.3151 10.9225 10.9225 11.1631 11.1631 12.0483 12.0483 12.4463 12.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5135 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8515 -32.8515 -32.8512 -32.8512 -26.7069 -26.7069 -26.6738 -26.6738 -9.6063 -9.6063 -9.4959 -9.4959 -8.4969 -8.4969 -8.4796 -8.4796 -8.3709 -8.3709 -8.3423 -8.3423 1.1432 1.1432 2.9953 2.9953 3.0049 3.0049 3.9004 3.9004 4.9834 4.9834 5.3285 5.3285 6.7377 6.7377 6.8987 6.8987 7.2855 7.2855 11.1634 11.1634 11.1661 11.1661 11.6060 11.6060 12.4126 12.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0680 ( 5150 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8515 -32.8515 -32.8512 -32.8512 -26.7094 -26.7094 -26.6714 -26.6714 -9.6178 -9.6178 -9.4944 -9.4944 -8.5551 -8.5551 -8.4328 -8.4328 -8.4091 -8.4091 -8.2760 -8.2760 1.1162 1.1162 2.8274 2.8274 3.1211 3.1211 4.1456 4.1456 4.9001 4.9001 5.1889 5.1889 6.7288 6.7288 6.9079 6.9079 7.2995 7.2995 10.6377 10.6377 10.9777 10.9777 12.1567 12.1567 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5157 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8512 -32.8512 -26.7062 -26.7062 -26.6739 -26.6739 -9.6174 -9.6174 -9.5230 -9.5230 -8.5877 -8.5877 -8.4615 -8.4615 -8.3720 -8.3720 -8.2432 -8.2432 1.3797 1.3797 2.6525 2.6525 3.2461 3.2461 4.1307 4.1307 5.0136 5.0136 5.2589 5.2589 6.5695 6.5695 6.8915 6.8915 7.2854 7.2854 10.0427 10.0427 10.7002 10.7002 11.9798 11.9798 12.1747 12.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.7485 ( 5156 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8517 -32.8517 -32.8513 -32.8513 -26.6988 -26.6988 -26.6806 -26.6806 -9.6018 -9.6018 -9.5565 -9.5565 -8.5824 -8.5824 -8.5037 -8.5037 -8.3257 -8.3257 -8.2611 -8.2611 1.7096 1.7096 2.6293 2.6293 3.2382 3.2382 4.0478 4.0478 4.9643 4.9643 5.3746 5.3746 6.5666 6.5666 6.8578 6.8578 7.2621 7.2621 9.7996 9.7996 10.7377 10.7377 11.4961 11.4961 11.7718 11.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5188 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8514 -32.8514 -26.6900 -26.6900 -26.6895 -26.6895 -9.5802 -9.5802 -9.5679 -9.5679 -8.5398 -8.5398 -8.5238 -8.5238 -8.3194 -8.3194 -8.3068 -8.3068 1.7271 1.7271 2.7466 2.7466 3.1125 3.1125 4.2475 4.2475 4.5724 4.5724 5.4594 5.4594 6.7289 6.7289 6.8303 6.8303 7.2513 7.2513 9.9595 9.9595 11.2251 11.2251 11.3019 11.3019 11.4703 11.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3402 ( 5159 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6996 -26.6996 -26.6806 -26.6806 -9.5919 -9.5919 -9.5284 -9.5284 -8.5226 -8.5226 -8.4563 -8.4563 -8.4012 -8.4012 -8.3180 -8.3180 1.4285 1.4285 2.9241 2.9241 2.9990 2.9990 3.9804 3.9804 4.9014 4.9014 5.4023 5.4023 6.7255 6.7255 6.8696 6.8696 7.2616 7.2616 10.5078 10.5078 11.1763 11.1763 11.5900 11.5900 12.0216 12.0218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 5168 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8517 -32.8517 -32.8512 -32.8512 -26.6907 -26.6907 -26.6895 -26.6895 -9.5612 -9.5612 -9.5495 -9.5495 -8.4535 -8.4535 -8.4339 -8.4339 -8.4176 -8.4176 -8.4095 -8.4095 1.4769 1.4769 2.9949 2.9949 3.0060 3.0060 3.6256 3.6256 5.1456 5.1456 5.5344 5.5344 6.6504 6.6504 6.8668 6.8668 7.2492 7.2492 11.0834 11.0834 11.2417 11.2417 11.2435 11.2435 11.9477 11.9490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 5161 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6954 -26.6954 -26.6846 -26.6846 -9.5802 -9.5802 -9.5462 -9.5462 -8.5221 -8.5221 -8.4767 -8.4767 -8.3712 -8.3712 -8.3307 -8.3307 1.5419 1.5419 2.8396 2.8396 3.0755 3.0755 3.8936 3.8936 4.9902 4.9902 5.4229 5.4229 6.6963 6.6963 6.8587 6.8587 7.2546 7.2546 10.3587 10.3587 11.1783 11.1783 11.6610 11.6610 11.7496 11.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 5156 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8517 -32.8517 -32.8513 -32.8513 -26.6988 -26.6988 -26.6806 -26.6806 -9.6018 -9.6018 -9.5565 -9.5565 -8.5824 -8.5824 -8.5037 -8.5037 -8.3257 -8.3257 -8.2611 -8.2611 1.7096 1.7096 2.6293 2.6293 3.2382 3.2382 4.0478 4.0478 4.9643 4.9643 5.3746 5.3746 6.5666 6.5666 6.8578 6.8578 7.2621 7.2621 9.7996 9.7996 10.7377 10.7377 11.4961 11.4961 11.7718 11.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 5138 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8517 -32.8517 -32.8513 -32.8513 -26.7000 -26.7000 -26.6792 -26.6792 -9.6097 -9.6097 -9.5646 -9.5646 -8.6029 -8.6029 -8.5123 -8.5123 -8.3076 -8.3076 -8.2359 -8.2359 1.8161 1.8161 2.5514 2.5514 3.3278 3.3278 3.8910 3.8910 5.1871 5.1871 5.4389 5.4389 6.3869 6.3869 6.8533 6.8533 7.2587 7.2587 9.5567 9.5567 10.5049 10.5049 11.5593 11.5593 11.8057 11.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 5150 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8515 -32.8515 -32.8512 -32.8512 -26.7094 -26.7094 -26.6714 -26.6714 -9.6178 -9.6178 -9.4944 -9.4944 -8.5551 -8.5551 -8.4328 -8.4328 -8.4091 -8.4091 -8.2760 -8.2760 1.1162 1.1162 2.8274 2.8274 3.1211 3.1211 4.1456 4.1456 4.9001 4.9001 5.1889 5.1889 6.7288 6.7288 6.9079 6.9079 7.2995 7.2995 10.6377 10.6377 10.9777 10.9777 12.1567 12.1567 12.4316 12.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 5138 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8514 -32.8514 -32.8512 -32.8512 -26.7126 -26.7126 -26.6685 -26.6685 -9.6238 -9.6238 -9.4760 -9.4760 -8.5392 -8.5392 -8.4714 -8.4714 -8.3703 -8.3703 -8.2864 -8.2864 0.9454 0.9454 2.9615 2.9615 3.0141 3.0141 4.1967 4.1967 4.7957 4.7957 5.1470 5.1470 6.8001 6.8001 6.9195 6.9195 7.3151 7.3151 10.9225 10.9225 11.1631 11.1631 12.0483 12.0483 12.4463 12.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 5143 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.7008 -26.7008 -26.6791 -26.6791 -9.6012 -9.6012 -9.5351 -9.5351 -8.5589 -8.5589 -8.4766 -8.4766 -8.3682 -8.3682 -8.2803 -8.2803 1.5028 1.5028 2.7511 2.7511 3.1336 3.1336 4.1470 4.1470 4.8441 4.8441 5.3245 5.3245 6.6835 6.6835 6.8689 6.8689 7.2680 7.2680 10.1713 10.1713 10.9588 10.9588 11.6409 11.6409 11.7946 11.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 5158 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8514 -32.8514 -26.6900 -26.6900 -26.6895 -26.6895 -9.5792 -9.5792 -9.5689 -9.5689 -8.5379 -8.5379 -8.5259 -8.5259 -8.3146 -8.3146 -8.3113 -8.3113 1.7291 1.7291 2.7427 2.7427 3.1142 3.1142 4.1742 4.1742 4.7074 4.7074 5.3867 5.3867 6.7427 6.7427 6.8206 6.8206 7.2539 7.2539 9.9957 9.9957 11.1670 11.1670 11.2976 11.2976 11.5080 11.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 5161 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6954 -26.6954 -26.6846 -26.6846 -9.5802 -9.5802 -9.5462 -9.5462 -8.5221 -8.5221 -8.4767 -8.4767 -8.3712 -8.3712 -8.3307 -8.3307 1.5419 1.5419 2.8396 2.8396 3.0755 3.0755 3.8936 3.8936 4.9902 4.9902 5.4229 5.4229 6.6963 6.6963 6.8587 6.8587 7.2546 7.2546 10.3587 10.3587 11.1783 11.1783 11.6610 11.6610 11.7496 11.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 5159 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.6996 -26.6996 -26.6806 -26.6806 -9.5919 -9.5919 -9.5284 -9.5284 -8.5226 -8.5226 -8.4563 -8.4563 -8.4012 -8.4012 -8.3180 -8.3180 1.4285 1.4285 2.9241 2.9241 2.9990 2.9990 3.9804 3.9804 4.9014 4.9014 5.4023 5.4023 6.7255 6.7255 6.8696 6.8696 7.2616 7.2616 10.5078 10.5078 11.1763 11.1763 11.5900 11.5900 12.0216 12.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 5143 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8516 -32.8516 -32.8513 -32.8513 -26.7008 -26.7008 -26.6791 -26.6791 -9.6012 -9.6012 -9.5351 -9.5351 -8.5589 -8.5589 -8.4766 -8.4766 -8.3682 -8.3682 -8.2803 -8.2803 1.5028 1.5028 2.7511 2.7511 3.1336 3.1336 4.1470 4.1470 4.8441 4.8441 5.3245 5.3245 6.6835 6.6835 6.8689 6.8689 7.2680 7.2680 10.1713 10.1713 10.9588 10.9588 11.6409 11.6409 11.7946 11.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 5156 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8517 -32.8517 -32.8513 -32.8513 -26.6988 -26.6988 -26.6806 -26.6806 -9.6018 -9.6018 -9.5565 -9.5565 -8.5824 -8.5824 -8.5037 -8.5037 -8.3257 -8.3257 -8.2611 -8.2611 1.7096 1.7096 2.6293 2.6293 3.2382 3.2382 4.0478 4.0478 4.9643 4.9643 5.3746 5.3746 6.5666 6.5666 6.8578 6.8578 7.2621 7.2621 9.7996 9.7996 10.7377 10.7377 11.4961 11.4961 11.7718 11.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 5154 PWs) bands (ev): -76.5568 -76.5568 -44.9826 -44.9826 -32.8517 -32.8517 -32.8514 -32.8514 -26.6948 -26.6948 -26.6844 -26.6844 -9.5942 -9.5942 -9.5698 -9.5698 -8.5737 -8.5737 -8.5244 -8.5244 -8.3056 -8.3056 -8.2720 -8.2720 1.8246 1.8246 2.6448 2.6448 3.2056 3.2056 4.1322 4.1322 4.8394 4.8394 5.3229 5.3229 6.6497 6.6497 6.8344 6.8344 7.2584 7.2584 9.7752 9.7752 10.8420 10.8420 11.2764 11.2764 11.5934 11.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 5158 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8514 -32.8514 -26.6900 -26.6900 -26.6895 -26.6895 -9.5792 -9.5792 -9.5689 -9.5689 -8.5379 -8.5379 -8.5259 -8.5259 -8.3146 -8.3146 -8.3113 -8.3113 1.7291 1.7291 2.7427 2.7427 3.1142 3.1142 4.1742 4.1742 4.7074 4.7074 5.3867 5.3867 6.7427 6.7427 6.8206 6.8206 7.2539 7.2539 9.9957 9.9957 11.1670 11.1670 11.2976 11.2976 11.5080 11.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5188 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8514 -32.8514 -26.6900 -26.6900 -26.6895 -26.6895 -9.5802 -9.5802 -9.5679 -9.5679 -8.5398 -8.5398 -8.5238 -8.5238 -8.3194 -8.3194 -8.3068 -8.3068 1.7271 1.7271 2.7466 2.7466 3.1125 3.1125 4.2475 4.2475 4.5724 4.5724 5.4594 5.4594 6.7289 6.7289 6.8303 6.8303 7.2513 7.2513 9.9595 9.9595 11.2251 11.2251 11.3019 11.3019 11.4703 11.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 5158 PWs) bands (ev): -76.5569 -76.5569 -44.9826 -44.9826 -32.8516 -32.8516 -32.8514 -32.8514 -26.6900 -26.6900 -26.6895 -26.6895 -9.5792 -9.5792 -9.5689 -9.5689 -8.5379 -8.5379 -8.5259 -8.5259 -8.3146 -8.3146 -8.3113 -8.3113 1.7291 1.7291 2.7427 2.7427 3.1142 3.1142 4.1742 4.1742 4.7074 4.7074 5.3867 5.3867 6.7427 6.7427 6.8206 6.8206 7.2539 7.2539 9.9957 9.9957 11.1670 11.1670 11.2976 11.2976 11.5080 11.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7005 ev ! total energy = -347.61528195 Ry Harris-Foulkes estimate = -347.61528195 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.66416542 Ry hartree contribution = 83.44271240 Ry xc contribution = -79.39530527 Ry ewald contribution = -205.99852367 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Sr2H6Os.save init_run : 1.62s CPU 1.73s WALL ( 1 calls) electrons : 36.23s CPU 36.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.70s CPU 31.15s WALL ( 8 calls) sum_band : 4.96s CPU 5.00s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.54s CPU 0.56s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 544 calls) cegterg : 29.56s CPU 29.91s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 256 calls) addusdens : 0.31s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 20.74s CPU 20.99s WALL ( 1273 calls) s_psi : 0.78s CPU 0.80s WALL ( 1273 calls) g_psi : 0.07s CPU 0.04s WALL ( 985 calls) cdiaghg : 6.68s CPU 6.79s WALL ( 1241 calls) cegterg:over : 0.76s CPU 0.81s WALL ( 985 calls) cegterg:upda : 0.74s CPU 0.78s WALL ( 985 calls) cegterg:last : 0.23s CPU 0.22s WALL ( 256 calls) cdiaghg:chol : 0.46s CPU 0.40s WALL ( 1241 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 1241 calls) cdiaghg:para : 0.44s CPU 0.38s WALL ( 2482 calls) Called by h_psi: h_psi:vloc : 18.87s CPU 19.09s WALL ( 1273 calls) h_psi:vnl : 1.82s CPU 1.85s WALL ( 1273 calls) add_vuspsi : 0.95s CPU 0.92s WALL ( 1273 calls) General routines calbec : 1.12s CPU 1.18s WALL ( 1529 calls) fft : 0.10s CPU 0.08s WALL ( 263 calls) ffts : 0.00s CPU 0.02s WALL ( 68 calls) fftw : 21.03s CPU 21.24s WALL ( 171268 calls) interpolate : 0.02s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 6.58s CPU 6.61s WALL ( 171599 calls) PWSCF : 41.26s CPU 43.28s WALL This run was terminated on: 19:16: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=