Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:52:34 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 53 15 4821 1275 191 Max 130 54 16 4824 1288 194 Sum 9337 3861 1093 347191 92327 13863 bravais-lattice index = 14 lattice parameter (alat) = 16.7864 a.u. unit-cell volume = 2424.4514 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 16.786436 celldm(2)= 1.000000 celldm(3)= 0.512552 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.512552 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.951021 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 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 Hg 12.00 200.59000 Hg( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3251702), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6503404), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9755107), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3251702), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6503404), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9755107), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3251702), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6503404), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9755107), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 347191 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 92327 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 320, 130) NL pseudopotentials 0.83 Mb ( 160, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4824) G-vector shells 0.02 Mb ( 2316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 320, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.35 Mb ( 340, 2, 130) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 107.95409, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 6.9 total cpu time spent up to now is 28.5 secs total energy = -820.19130526 Ry Harris-Foulkes estimate = -820.32765618 Ry estimated scf accuracy < 0.19368757 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 4.1 total cpu time spent up to now is 38.4 secs total energy = -820.23444816 Ry Harris-Foulkes estimate = -820.32638585 Ry estimated scf accuracy < 0.16698071 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 46.0 secs total energy = -820.26975564 Ry Harris-Foulkes estimate = -820.27650327 Ry estimated scf accuracy < 0.01540445 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 5.2 total cpu time spent up to now is 56.7 secs total energy = -820.27635879 Ry Harris-Foulkes estimate = -820.27671705 Ry estimated scf accuracy < 0.00129815 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.20E-06, avg # of iterations = 6.6 total cpu time spent up to now is 66.4 secs total energy = -820.27658535 Ry Harris-Foulkes estimate = -820.27662240 Ry estimated scf accuracy < 0.00010109 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-08, avg # of iterations = 5.2 total cpu time spent up to now is 77.1 secs total energy = -820.27662644 Ry Harris-Foulkes estimate = -820.27662603 Ry estimated scf accuracy < 0.00000197 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 4.4 total cpu time spent up to now is 87.5 secs total energy = -820.27662749 Ry Harris-Foulkes estimate = -820.27662756 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -820.27662753 Ry Harris-Foulkes estimate = -820.27662754 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 104.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11501 PWs) bands (ev): -28.1500 -28.1500 -28.1487 -28.1487 -27.9924 -27.9924 -27.9912 -27.9912 -27.9861 -27.9861 -27.9861 -27.9861 -10.9712 -10.9712 -10.9526 -10.9526 -10.8059 -10.8059 -10.8018 -10.8018 -10.7951 -10.7951 -10.7476 -10.7476 -9.8456 -9.8456 -9.8435 -9.8435 -9.8152 -9.8152 -9.8104 -9.8104 -9.7048 -9.7048 -9.6934 -9.6934 -9.6367 -9.6367 -9.6240 -9.6240 -9.6203 -9.6203 -9.6110 -9.6110 -9.5860 -9.5860 -9.5850 -9.5850 -0.1816 -0.1816 -0.1660 -0.1660 -0.1655 -0.1655 -0.1578 -0.1578 -0.1574 -0.1574 -0.1468 -0.1468 -0.1261 -0.1261 -0.0980 -0.0980 1.5108 1.5108 1.5474 1.5474 1.5666 1.5666 1.5929 1.5929 1.5939 1.5939 1.6447 1.6447 1.6516 1.6516 1.6657 1.6657 1.7384 1.7384 1.7448 1.7448 1.7468 1.7468 1.7598 1.7598 1.7849 1.7849 2.7963 2.7963 3.5651 3.5651 3.6054 3.6054 6.1895 6.1895 6.2948 6.2948 6.8540 6.8540 7.0208 7.0208 7.1127 7.1127 8.3357 8.3357 8.6424 8.6424 9.0785 9.0785 9.1897 9.1897 9.3381 9.3381 9.3948 9.3948 9.5574 9.5574 9.6436 9.6436 9.6802 9.6802 10.2418 10.2418 10.2434 10.2434 10.2743 10.2743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3252 ( 11546 PWs) bands (ev): -28.1492 -28.1492 -28.1482 -28.1482 -27.9922 -27.9922 -27.9907 -27.9907 -27.9856 -27.9856 -27.9856 -27.9856 -10.9699 -10.9699 -10.9572 -10.9572 -10.8085 -10.8085 -10.8071 -10.8071 -10.7959 -10.7959 -10.7565 -10.7565 -9.8512 -9.8512 -9.8360 -9.8360 -9.8221 -9.8221 -9.8221 -9.8221 -9.7010 -9.7010 -9.6837 -9.6837 -9.6422 -9.6422 -9.6335 -9.6335 -9.6257 -9.6257 -9.6218 -9.6218 -9.6000 -9.6000 -9.5891 -9.5891 -0.1844 -0.1844 -0.1621 -0.1621 -0.1555 -0.1555 -0.1545 -0.1545 -0.1520 -0.1520 -0.1335 -0.1335 -0.1268 -0.1268 -0.1038 -0.1038 1.5477 1.5477 1.5598 1.5598 1.5641 1.5641 1.5869 1.5869 1.6025 1.6025 1.6464 1.6464 1.6651 1.6651 1.6798 1.6798 1.7431 1.7431 1.7442 1.7442 1.7489 1.7489 1.7663 1.7663 1.9690 1.9690 2.8532 2.8532 3.6794 3.6794 3.7121 3.7121 6.3372 6.3372 6.5522 6.5522 6.9158 6.9158 7.1749 7.1749 7.2667 7.2667 8.1289 8.1289 8.3864 8.3864 8.6436 8.6436 8.6969 8.6969 8.7960 8.7960 9.0059 9.0059 9.3509 9.3509 9.5032 9.5032 9.5104 9.5104 9.7977 9.7977 10.0581 10.0582 10.4330 10.4330 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2855 0.2855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6503 ( 11574 PWs) bands (ev): -28.1476 -28.1476 -28.1472 -28.1472 -27.9917 -27.9917 -27.9898 -27.9898 -27.9846 -27.9846 -27.9846 -27.9846 -10.9675 -10.9675 -10.9661 -10.9661 -10.8179 -10.8179 -10.8140 -10.8140 -10.7981 -10.7981 -10.7751 -10.7751 -9.8649 -9.8649 -9.8359 -9.8359 -9.8359 -9.8359 -9.8175 -9.8175 -9.6932 -9.6932 -9.6762 -9.6762 -9.6577 -9.6577 -9.6555 -9.6555 -9.6519 -9.6519 -9.6232 -9.6232 -9.6215 -9.6215 -9.5966 -9.5966 -0.1868 -0.1868 -0.1604 -0.1604 -0.1565 -0.1565 -0.1388 -0.1388 -0.1327 -0.1327 -0.1279 -0.1279 -0.1169 -0.1169 -0.1043 -0.1043 1.5576 1.5576 1.5656 1.5656 1.5734 1.5734 1.5899 1.5899 1.6039 1.6039 1.6505 1.6505 1.6761 1.6761 1.6966 1.6966 1.7391 1.7391 1.7510 1.7510 1.7768 1.7768 1.8051 1.8051 2.5232 2.5232 2.9833 2.9833 3.9589 3.9589 3.9703 3.9703 6.3339 6.3339 6.6150 6.6150 7.1340 7.1340 7.3608 7.3608 7.3824 7.3824 7.6426 7.6426 7.8648 7.8648 8.1415 8.1415 8.1498 8.1498 8.6297 8.6297 8.6927 8.6927 8.9975 8.9975 9.1020 9.1020 9.1530 9.1530 10.0411 10.0411 10.0995 10.0995 10.1412 10.1412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1366 0.1366 0.0789 0.0789 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 0.0000-0.9755 ( 11586 PWs) bands (ev): -28.1468 -28.1468 -28.1467 -28.1467 -27.9915 -27.9915 -27.9893 -27.9893 -27.9841 -27.9841 -27.9841 -27.9841 -10.9718 -10.9718 -10.9650 -10.9650 -10.8235 -10.8235 -10.8169 -10.8169 -10.7995 -10.7995 -10.7850 -10.7850 -9.8728 -9.8728 -9.8428 -9.8428 -9.8387 -9.8387 -9.8049 -9.8049 -9.6893 -9.6893 -9.6878 -9.6878 -9.6771 -9.6771 -9.6611 -9.6611 -9.6529 -9.6529 -9.6284 -9.6284 -9.6219 -9.6219 -9.6017 -9.6017 -0.1868 -0.1868 -0.1601 -0.1601 -0.1586 -0.1586 -0.1321 -0.1321 -0.1270 -0.1270 -0.1259 -0.1259 -0.1227 -0.1227 -0.0891 -0.0891 1.5526 1.5526 1.5536 1.5536 1.5824 1.5824 1.5944 1.5944 1.6085 1.6085 1.6537 1.6537 1.6776 1.6776 1.7013 1.7013 1.7371 1.7371 1.7524 1.7524 1.7995 1.7995 1.8326 1.8326 2.9451 2.9451 3.0593 3.0593 4.1364 4.1364 4.1410 4.1410 5.6562 5.6562 6.6912 6.6912 7.0425 7.0425 7.1750 7.1750 7.5258 7.5258 7.6217 7.6217 7.7020 7.7020 8.3572 8.3572 8.4533 8.4533 8.6198 8.6198 8.6251 8.6251 8.7332 8.7332 8.7397 8.7397 9.0135 9.0135 10.0074 10.0074 10.0225 10.0225 10.3589 10.3589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 11507 PWs) bands (ev): -28.1496 -28.1496 -28.1490 -28.1490 -27.9924 -27.9924 -27.9918 -27.9918 -27.9859 -27.9859 -27.9858 -27.9858 -10.9670 -10.9670 -10.9578 -10.9578 -10.8057 -10.8057 -10.8042 -10.8042 -10.7811 -10.7811 -10.7581 -10.7581 -9.8381 -9.8381 -9.8377 -9.8377 -9.8242 -9.8242 -9.8206 -9.8206 -9.6947 -9.6947 -9.6866 -9.6866 -9.6463 -9.6463 -9.6250 -9.6250 -9.6113 -9.6113 -9.6102 -9.6102 -9.5928 -9.5928 -9.5889 -9.5889 -0.1755 -0.1755 -0.1712 -0.1712 -0.1678 -0.1678 -0.1621 -0.1621 -0.1515 -0.1515 -0.1421 -0.1421 -0.1221 -0.1221 -0.1076 -0.1076 1.5353 1.5353 1.5544 1.5544 1.5787 1.5787 1.5937 1.5937 1.6077 1.6077 1.6350 1.6350 1.6516 1.6516 1.6623 1.6623 1.7309 1.7309 1.7343 1.7343 1.7579 1.7579 1.7666 1.7666 1.9529 1.9529 2.4675 2.4675 3.6084 3.6084 3.6338 3.6338 5.8817 5.8817 6.0760 6.0760 6.8503 6.8503 7.5648 7.5648 7.7937 7.7937 8.4188 8.4188 8.4577 8.4577 8.8634 8.8634 9.1313 9.1313 9.1958 9.1958 9.3510 9.3510 9.4088 9.4088 9.5775 9.5775 10.0356 10.0356 10.1156 10.1156 10.3499 10.3499 10.6406 10.6406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3252 ( 11537 PWs) bands (ev): -28.1489 -28.1489 -28.1484 -28.1484 -27.9920 -27.9920 -27.9913 -27.9913 -27.9854 -27.9854 -27.9854 -27.9854 -10.9671 -10.9671 -10.9607 -10.9607 -10.8090 -10.8090 -10.8070 -10.8070 -10.7856 -10.7856 -10.7658 -10.7658 -9.8481 -9.8481 -9.8370 -9.8370 -9.8251 -9.8251 -9.8208 -9.8208 -9.6943 -9.6943 -9.6848 -9.6848 -9.6529 -9.6529 -9.6323 -9.6323 -9.6226 -9.6226 -9.6177 -9.6177 -9.6010 -9.6010 -9.5920 -9.5920 -0.1772 -0.1772 -0.1662 -0.1662 -0.1625 -0.1625 -0.1584 -0.1584 -0.1443 -0.1443 -0.1344 -0.1344 -0.1220 -0.1220 -0.1089 -0.1089 1.5416 1.5416 1.5677 1.5677 1.5732 1.5732 1.5938 1.5938 1.6167 1.6167 1.6403 1.6403 1.6600 1.6600 1.6689 1.6689 1.7354 1.7354 1.7436 1.7436 1.7577 1.7577 1.7673 1.7673 2.1522 2.1522 2.6085 2.6085 3.6694 3.6694 3.7117 3.7117 6.1257 6.1257 6.2806 6.2806 7.0393 7.0393 7.5926 7.5926 7.8104 7.8104 8.2367 8.2367 8.2552 8.2552 8.4852 8.4852 8.7083 8.7083 8.7765 8.7765 8.9797 8.9797 9.1096 9.1096 9.4515 9.4515 9.6294 9.6294 9.8399 9.8399 10.0767 10.0767 10.2786 10.2787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6503 ( 11549 PWs) bands (ev): -28.1475 -28.1475 -28.1473 -28.1473 -27.9913 -27.9913 -27.9903 -27.9903 -27.9845 -27.9845 -27.9845 -27.9845 -10.9676 -10.9676 -10.9662 -10.9662 -10.8163 -10.8163 -10.8135 -10.8135 -10.7938 -10.7938 -10.7817 -10.7817 -9.8602 -9.8602 -9.8420 -9.8420 -9.8298 -9.8298 -9.8192 -9.8192 -9.6921 -9.6921 -9.6816 -9.6816 -9.6673 -9.6673 -9.6531 -9.6531 -9.6447 -9.6447 -9.6294 -9.6294 -9.6116 -9.6116 -9.5987 -9.5987 -0.1781 -0.1781 -0.1612 -0.1612 -0.1592 -0.1592 -0.1506 -0.1506 -0.1290 -0.1290 -0.1255 -0.1255 -0.1162 -0.1162 -0.1061 -0.1061 1.5506 1.5506 1.5677 1.5677 1.5786 1.5786 1.5903 1.5903 1.6248 1.6248 1.6496 1.6496 1.6666 1.6666 1.6740 1.6740 1.7434 1.7434 1.7484 1.7484 1.7908 1.7908 1.8012 1.8012 2.6602 2.6602 2.9177 2.9177 3.8533 3.8533 3.9055 3.9055 6.4816 6.4816 6.6897 6.6897 6.9051 6.9051 7.0502 7.0502 7.4854 7.4854 7.8665 7.8665 8.1041 8.1041 8.2617 8.2617 8.3917 8.3917 8.5164 8.5164 8.7037 8.7037 8.8083 8.8083 9.2690 9.2690 9.4783 9.4783 9.5267 9.5267 9.6232 9.6232 9.8001 9.8002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7121 0.7121 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.9755 ( 11578 PWs) bands (ev): -28.1468 -28.1468 -28.1467 -28.1467 -27.9909 -27.9909 -27.9898 -27.9898 -27.9841 -27.9841 -27.9840 -27.9840 -10.9701 -10.9701 -10.9667 -10.9667 -10.8206 -10.8206 -10.8172 -10.8172 -10.7975 -10.7975 -10.7899 -10.7899 -9.8636 -9.8636 -9.8465 -9.8465 -9.8346 -9.8346 -9.8163 -9.8163 -9.6908 -9.6908 -9.6836 -9.6836 -9.6694 -9.6694 -9.6648 -9.6648 -9.6576 -9.6576 -9.6346 -9.6346 -9.6140 -9.6140 -9.6030 -9.6030 -0.1778 -0.1778 -0.1642 -0.1642 -0.1566 -0.1566 -0.1446 -0.1446 -0.1271 -0.1271 -0.1232 -0.1232 -0.1127 -0.1127 -0.0975 -0.0975 1.5515 1.5515 1.5667 1.5667 1.5739 1.5739 1.5920 1.5920 1.6273 1.6273 1.6536 1.6536 1.6689 1.6689 1.6750 1.6750 1.7459 1.7459 1.7514 1.7514 1.8138 1.8138 1.8263 1.8263 3.0163 3.0163 3.0881 3.0881 4.0106 4.0106 4.0399 4.0399 5.8857 5.8857 6.4923 6.4923 6.9983 6.9983 7.3087 7.3087 7.3798 7.3798 7.7328 7.7328 7.9302 7.9302 8.4042 8.4042 8.4422 8.4422 8.5571 8.5571 8.6341 8.6341 8.7833 8.7833 8.9206 8.9206 9.3042 9.3042 9.4845 9.4845 9.5240 9.5240 9.7076 9.7076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 11531 PWs) bands (ev): -28.1495 -28.1495 -28.1491 -28.1491 -27.9925 -27.9925 -27.9922 -27.9922 -27.9856 -27.9856 -27.9856 -27.9856 -10.9651 -10.9651 -10.9606 -10.9606 -10.8026 -10.8026 -10.7977 -10.7977 -10.7812 -10.7812 -10.7668 -10.7668 -9.8445 -9.8445 -9.8378 -9.8378 -9.8230 -9.8230 -9.8139 -9.8139 -9.6859 -9.6859 -9.6806 -9.6806 -9.6582 -9.6582 -9.6412 -9.6412 -9.6052 -9.6052 -9.6009 -9.6009 -9.5950 -9.5950 -9.5905 -9.5905 -0.1778 -0.1778 -0.1739 -0.1739 -0.1653 -0.1653 -0.1619 -0.1619 -0.1453 -0.1453 -0.1354 -0.1354 -0.1256 -0.1256 -0.1161 -0.1161 1.5393 1.5393 1.5589 1.5589 1.5665 1.5665 1.5932 1.5932 1.6225 1.6225 1.6355 1.6355 1.6508 1.6508 1.6551 1.6551 1.7255 1.7255 1.7266 1.7266 1.7665 1.7665 1.7706 1.7706 2.1374 2.1374 2.4607 2.4607 3.3206 3.3206 3.5050 3.5050 5.9561 5.9561 6.1565 6.1565 7.1199 7.1199 7.6828 7.6828 7.9500 7.9500 8.2222 8.2222 8.4880 8.4880 8.6822 8.6822 9.1730 9.1730 9.2262 9.2262 9.4008 9.4008 9.6613 9.6613 9.6637 9.6637 9.7770 9.7770 10.0062 10.0062 10.1956 10.1956 10.4750 10.4751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3252 ( 11534 PWs) bands (ev): -28.1488 -28.1488 -28.1485 -28.1485 -27.9920 -27.9920 -27.9917 -27.9917 -27.9852 -27.9852 -27.9852 -27.9852 -10.9658 -10.9658 -10.9626 -10.9626 -10.8060 -10.8060 -10.8022 -10.8022 -10.7853 -10.7853 -10.7734 -10.7734 -9.8467 -9.8467 -9.8405 -9.8405 -9.8229 -9.8229 -9.8192 -9.8192 -9.6871 -9.6871 -9.6833 -9.6833 -9.6597 -9.6597 -9.6466 -9.6466 -9.6152 -9.6152 -9.6127 -9.6127 -9.6000 -9.6000 -9.5948 -9.5948 -0.1765 -0.1765 -0.1708 -0.1708 -0.1639 -0.1639 -0.1568 -0.1568 -0.1394 -0.1394 -0.1326 -0.1326 -0.1209 -0.1209 -0.1147 -0.1147 1.5393 1.5393 1.5577 1.5577 1.5758 1.5758 1.5916 1.5916 1.6319 1.6319 1.6428 1.6428 1.6561 1.6561 1.6617 1.6617 1.7347 1.7347 1.7434 1.7434 1.7641 1.7641 1.7678 1.7678 2.3239 2.3239 2.6062 2.6062 3.4373 3.4373 3.5823 3.5823 6.1937 6.1937 6.3779 6.3779 7.1648 7.1648 7.7225 7.7225 7.9334 7.9334 8.1388 8.1388 8.3688 8.3688 8.4727 8.4727 8.5112 8.5112 8.5957 8.5957 9.1301 9.1301 9.1986 9.1986 9.3734 9.3734 9.6401 9.6401 9.9929 9.9929 10.0207 10.0207 10.2282 10.2284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1619 0.1619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6503 ( 11551 PWs) bands (ev): -28.1474 -28.1474 -28.1473 -28.1473 -27.9911 -27.9911 -27.9906 -27.9906 -27.9845 -27.9845 -27.9844 -27.9844 -10.9674 -10.9674 -10.9666 -10.9666 -10.8137 -10.8137 -10.8112 -10.8112 -10.7938 -10.7938 -10.7869 -10.7869 -9.8549 -9.8549 -9.8443 -9.8443 -9.8274 -9.8274 -9.8220 -9.8220 -9.6915 -9.6915 -9.6847 -9.6847 -9.6672 -9.6672 -9.6564 -9.6564 -9.6437 -9.6437 -9.6334 -9.6334 -9.6048 -9.6048 -9.5992 -9.5992 -0.1737 -0.1737 -0.1655 -0.1655 -0.1594 -0.1594 -0.1537 -0.1537 -0.1264 -0.1264 -0.1241 -0.1241 -0.1157 -0.1157 -0.1090 -0.1090 1.5435 1.5435 1.5606 1.5606 1.5802 1.5802 1.5920 1.5920 1.6387 1.6387 1.6508 1.6508 1.6579 1.6579 1.6679 1.6679 1.7532 1.7532 1.7590 1.7590 1.7894 1.7894 1.7939 1.7939 2.7820 2.7820 2.9383 2.9383 3.7161 3.7161 3.7800 3.7800 6.5762 6.5762 6.7237 6.7237 6.9371 6.9371 7.1486 7.1486 7.5579 7.5579 7.8329 7.8329 7.9386 7.9386 8.2258 8.2258 8.3773 8.3773 8.5722 8.5722 8.8179 8.8179 8.9310 8.9310 9.2988 9.2988 9.3212 9.3212 9.4571 9.4571 9.5837 9.5837 9.6919 9.6919 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.0000 0.0000 k = 0.3333 0.3333-0.9755 ( 11546 PWs) bands (ev): -28.1467 -28.1467 -28.1467 -28.1467 -27.9906 -27.9906 -27.9901 -27.9901 -27.9841 -27.9841 -27.9840 -27.9840 -10.9693 -10.9693 -10.9676 -10.9676 -10.8179 -10.8179 -10.8158 -10.8158 -10.7981 -10.7981 -10.7938 -10.7938 -9.8577 -9.8577 -9.8489 -9.8489 -9.8302 -9.8302 -9.8210 -9.8210 -9.6921 -9.6921 -9.6850 -9.6850 -9.6718 -9.6718 -9.6633 -9.6633 -9.6584 -9.6584 -9.6437 -9.6437 -9.6056 -9.6056 -9.6008 -9.6008 -0.1719 -0.1719 -0.1644 -0.1644 -0.1579 -0.1579 -0.1514 -0.1514 -0.1229 -0.1229 -0.1199 -0.1199 -0.1127 -0.1127 -0.1042 -0.1042 1.5500 1.5500 1.5560 1.5560 1.5825 1.5825 1.5904 1.5904 1.6376 1.6376 1.6549 1.6549 1.6576 1.6576 1.6690 1.6690 1.7566 1.7566 1.7629 1.7629 1.8129 1.8129 1.8182 1.8182 3.0885 3.0885 3.1359 3.1359 3.8928 3.8928 3.9246 3.9246 6.0666 6.0666 6.4247 6.4247 7.1232 7.1232 7.2963 7.2963 7.5083 7.5083 7.6469 7.6469 7.9155 7.9155 8.3268 8.3268 8.5337 8.5337 8.5423 8.5423 8.6362 8.6362 8.6837 8.6837 9.0615 9.0615 9.2874 9.2874 9.3327 9.3328 9.3728 9.3729 9.4188 9.4188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1164 ev ! total energy = -820.27662754 Ry Harris-Foulkes estimate = -820.27662754 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.52854714 Ry hartree contribution = 156.24324939 Ry xc contribution = -237.76656371 Ry ewald contribution = -533.22436066 Ry smearing contrib. (-TS) = -0.00040543 Ry convergence has been achieved in 9 iterations Writing output data file Sr3Hg2.save init_run : 3.26s CPU 3.42s WALL ( 1 calls) electrons : 96.68s CPU 99.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.68s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 83.78s CPU 84.63s WALL ( 10 calls) sum_band : 10.90s CPU 11.93s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.13s WALL ( 10 calls) newd : 1.86s CPU 2.72s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 252 calls) cegterg : 81.18s CPU 81.99s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 120 calls) addusdens : 1.06s CPU 1.96s WALL ( 10 calls) Called by *egterg: h_psi : 48.17s CPU 48.88s WALL ( 715 calls) s_psi : 4.00s CPU 4.03s WALL ( 715 calls) g_psi : 0.09s CPU 0.06s WALL ( 583 calls) cdiaghg : 23.26s CPU 23.32s WALL ( 691 calls) cegterg:over : 3.58s CPU 3.47s WALL ( 583 calls) cegterg:upda : 2.31s CPU 2.40s WALL ( 583 calls) cegterg:last : 0.71s CPU 0.72s WALL ( 120 calls) cdiaghg:chol : 1.07s CPU 1.12s WALL ( 691 calls) cdiaghg:inve : 0.83s CPU 0.86s WALL ( 691 calls) cdiaghg:para : 1.69s CPU 1.77s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 39.82s CPU 40.52s WALL ( 715 calls) h_psi:vnl : 8.25s CPU 8.24s WALL ( 715 calls) add_vuspsi : 4.18s CPU 4.19s WALL ( 715 calls) General routines calbec : 5.16s CPU 5.25s WALL ( 835 calls) fft : 0.37s CPU 0.34s WALL ( 304 calls) ffts : 0.03s CPU 0.04s WALL ( 80 calls) fftw : 43.74s CPU 44.55s WALL ( 222136 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 26.23s CPU 26.98s WALL ( 222520 calls) PWSCF : 1m45.68s CPU 1m49.66s WALL This run was terminated on: 22:54:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=