Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:50 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 57 34 9 1321 598 93 Max 58 35 10 1324 610 98 Sum 2077 1225 357 47591 21763 3443 bravais-lattice index = 14 lattice parameter (alat) = 8.9507 a.u. unit-cell volume = 484.6155 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.950687 celldm(2)= 1.000000 celldm(3)= 0.675815 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 0.675815 ) 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 1.479694 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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 ) ( 0.5000000 ) 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 ) ( 0.3379077 ) 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 ) ( 0.5000000 ) 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 ) ( 0.3379077 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3379077 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3379077 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3379077 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3379077 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3379077 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3379077 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2113848), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4227697), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6341545), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2113848), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4227697), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6341545), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2113848), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4227697), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6341545), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2113848), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4227697), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6341545), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2113848), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4227697), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6341545), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2113848), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4227697), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6341545), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 47591 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 21763 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 162, 62) NL pseudopotentials 0.15 Mb ( 81, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1324) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 162, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99781, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 24.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 4.2 secs total energy = -454.56426314 Ry Harris-Foulkes estimate = -455.94969189 Ry estimated scf accuracy < 1.85599612 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.4 total cpu time spent up to now is 6.7 secs total energy = -455.16830431 Ry Harris-Foulkes estimate = -456.19753310 Ry estimated scf accuracy < 2.16649556 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 2.3 total cpu time spent up to now is 8.5 secs total energy = -455.29865650 Ry Harris-Foulkes estimate = -455.39933519 Ry estimated scf accuracy < 0.20337288 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.4 secs total energy = -455.58742762 Ry Harris-Foulkes estimate = -455.65420975 Ry estimated scf accuracy < 0.25274341 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.9 secs total energy = -455.55854886 Ry Harris-Foulkes estimate = -455.59405272 Ry estimated scf accuracy < 0.10535079 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.8 total cpu time spent up to now is 15.0 secs total energy = -455.58166782 Ry Harris-Foulkes estimate = -455.58173397 Ry estimated scf accuracy < 0.00128266 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 6.5 total cpu time spent up to now is 18.3 secs total energy = -455.58184113 Ry Harris-Foulkes estimate = -455.58206773 Ry estimated scf accuracy < 0.00094087 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.2 total cpu time spent up to now is 19.8 secs total energy = -455.58175071 Ry Harris-Foulkes estimate = -455.58187441 Ry estimated scf accuracy < 0.00035581 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22.0 secs total energy = -455.58183887 Ry Harris-Foulkes estimate = -455.58183947 Ry estimated scf accuracy < 0.00000219 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 24.7 secs total energy = -455.58184061 Ry Harris-Foulkes estimate = -455.58184064 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.8 total cpu time spent up to now is 27.7 secs total energy = -455.58184054 Ry Harris-Foulkes estimate = -455.58184077 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.1 total cpu time spent up to now is 30.1 secs total energy = -455.58184061 Ry Harris-Foulkes estimate = -455.58184061 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 1.9 total cpu time spent up to now is 31.8 secs total energy = -455.58184061 Ry Harris-Foulkes estimate = -455.58184061 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 33.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2705 PWs) bands (ev): -11.7069 -11.7069 -11.1831 -11.1831 -11.0694 -11.0694 -11.0091 -11.0091 -10.3478 -10.3478 -10.2683 -10.2683 -10.1099 -10.1099 -10.0097 -10.0097 -9.9260 -9.9260 -9.9155 -9.9155 -9.3122 -9.3122 -7.5241 -7.5241 -7.4883 -7.4883 -5.7053 -5.7053 1.4863 1.4863 5.4964 5.4964 5.5744 5.5744 5.6190 5.6190 6.4899 6.4899 7.5576 7.5576 7.6525 7.6525 8.3270 8.3270 8.3437 8.3437 8.8283 8.8283 8.8540 8.8540 9.5730 9.5730 10.7713 10.7713 15.6496 15.6496 15.7718 15.7718 15.9749 15.9749 20.0208 20.0210 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 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 0.2114 ( 2693 PWs) bands (ev): -11.6273 -11.6273 -11.1860 -11.1860 -11.1288 -11.1288 -11.0294 -11.0294 -10.3584 -10.3584 -10.2832 -10.2832 -10.1996 -10.1996 -10.0256 -10.0256 -9.9648 -9.9648 -9.9321 -9.9321 -9.2182 -9.2182 -7.2086 -7.2086 -7.1724 -7.1724 -5.8628 -5.8628 1.4660 1.4660 5.4450 5.4450 5.6727 5.6727 5.7851 5.7851 6.3270 6.3270 6.6238 6.6238 7.4872 7.4872 7.6271 7.6271 7.6307 7.6307 8.8526 8.8526 8.8697 8.8697 9.4067 9.4067 11.9669 11.9669 16.0498 16.0498 16.5940 16.5940 16.8075 16.8075 18.9252 18.9252 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 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 0.4228 ( 2709 PWs) bands (ev): -11.4380 -11.4380 -11.3195 -11.3195 -11.3048 -11.3048 -11.0469 -11.0469 -10.3542 -10.3542 -10.3064 -10.3064 -10.2864 -10.2864 -10.0737 -10.0737 -9.9503 -9.9503 -9.9276 -9.9276 -8.8416 -8.8416 -6.5702 -6.5702 -6.5401 -6.5401 -6.3582 -6.3582 1.5168 1.5168 4.4829 4.4829 5.3158 5.3158 5.9878 5.9878 6.1315 6.1315 6.5474 6.5474 6.6009 6.6009 6.9025 6.9025 7.0106 7.0106 8.6935 8.6935 8.6981 8.6981 8.9433 8.9433 13.7965 13.7965 16.5003 16.5003 18.2682 18.2682 18.3677 18.3677 18.5532 18.5532 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 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 0.6342 ( 2710 PWs) bands (ev): -11.4688 -11.4688 -11.4667 -11.4667 -11.2402 -11.2402 -11.1084 -11.1084 -10.3274 -10.3274 -10.3219 -10.3219 -10.2562 -10.2562 -10.1522 -10.1522 -9.9111 -9.9111 -9.9095 -9.9095 -8.0963 -8.0963 -7.1685 -7.1685 -6.0817 -6.0817 -6.0696 -6.0696 1.9342 1.9342 2.9365 2.9365 5.4396 5.4396 5.4432 5.4432 5.5875 5.5875 6.1624 6.1624 6.8795 6.8795 6.8906 6.8906 7.5982 7.5982 8.2899 8.2899 8.3957 8.3957 8.3996 8.3996 15.2322 15.2322 16.1599 16.1599 18.8399 18.8399 19.6714 19.6715 20.0060 20.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2728 PWs) bands (ev): -11.6551 -11.6551 -11.2104 -11.2104 -11.0707 -11.0707 -11.0375 -11.0375 -10.3445 -10.3445 -10.2721 -10.2721 -10.1086 -10.1086 -10.0496 -10.0496 -9.9275 -9.9275 -9.9240 -9.9240 -9.1962 -9.1962 -7.7599 -7.7599 -7.2691 -7.2691 -5.7989 -5.7989 1.7463 1.7463 4.8786 4.8786 5.7258 5.7258 5.7591 5.7591 6.7234 6.7234 7.3050 7.3050 7.8819 7.8819 8.1127 8.1127 8.3462 8.3462 8.3739 8.3739 8.8635 8.8635 9.3819 9.3819 11.7122 11.7122 15.3395 15.3395 16.0144 16.0144 16.2244 16.2244 20.3101 20.3101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2114 ( 2719 PWs) bands (ev): -11.5854 -11.5854 -11.2102 -11.2102 -11.1428 -11.1428 -11.0432 -11.0432 -10.3616 -10.3616 -10.2925 -10.2925 -10.2034 -10.2034 -10.0425 -10.0425 -9.9547 -9.9547 -9.9337 -9.9337 -9.0907 -9.0907 -7.4910 -7.4910 -6.9976 -6.9976 -5.8814 -5.8814 1.7411 1.7411 4.9788 4.9788 5.1439 5.1439 6.0400 6.0400 6.3224 6.3224 6.7777 6.7777 7.4947 7.4947 7.7578 7.7578 7.9371 7.9371 8.6022 8.6022 8.8470 8.8470 9.3049 9.3049 12.5224 12.5224 15.8014 15.8014 16.7719 16.7719 16.9752 16.9752 19.1979 19.1979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4228 ( 2708 PWs) bands (ev): -11.4789 -11.4789 -11.3683 -11.3683 -11.2356 -11.2356 -11.0366 -11.0366 -10.3640 -10.3640 -10.3265 -10.3265 -10.2501 -10.2501 -10.0462 -10.0462 -9.9523 -9.9523 -9.9246 -9.9246 -8.7524 -8.7524 -7.1063 -7.1063 -6.4313 -6.4313 -6.0439 -6.0439 1.7789 1.7789 4.2460 4.2460 4.7571 4.7571 5.3386 5.3386 6.2420 6.2420 6.2554 6.2554 6.9645 6.9645 7.4457 7.4457 7.6082 7.6082 8.6446 8.6446 8.7296 8.7296 8.9729 8.9729 14.0484 14.0484 16.3709 16.3709 18.2415 18.2415 18.4280 18.4280 18.5878 18.5878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6342 ( 2719 PWs) bands (ev): -11.5421 -11.5421 -11.5276 -11.5276 -11.1567 -11.1567 -11.0651 -11.0651 -10.3412 -10.3412 -10.3368 -10.3368 -10.2000 -10.2000 -10.0907 -10.0907 -9.9241 -9.9241 -9.8953 -9.8953 -8.1211 -8.1211 -7.3942 -7.3942 -5.9988 -5.9988 -5.9570 -5.9570 2.0918 2.0918 2.9148 2.9148 4.7554 4.7554 5.1196 5.1196 5.5418 5.5418 5.5880 5.5880 7.5576 7.5576 7.5959 7.5959 7.8084 7.8084 8.3689 8.3689 8.4078 8.4078 8.5276 8.5276 15.3495 15.3495 16.1667 16.1667 18.3996 18.3996 18.8964 18.8964 19.9805 19.9805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2724 PWs) bands (ev): -11.5132 -11.5132 -11.3320 -11.3320 -11.0733 -11.0733 -11.0690 -11.0690 -10.3312 -10.3312 -10.3010 -10.3010 -10.1047 -10.1047 -10.0933 -10.0933 -9.9304 -9.9304 -9.9304 -9.9304 -8.8431 -8.8431 -8.3068 -8.3068 -6.7235 -6.7235 -6.1553 -6.1553 2.5117 2.5117 3.6527 3.6527 6.1674 6.1674 6.2597 6.2597 6.7505 6.7505 7.0748 7.0748 7.3152 7.3152 7.8805 7.8805 8.3753 8.3753 8.3947 8.3947 8.9183 8.9183 9.0490 9.0490 13.2442 13.2442 14.5653 14.5653 16.4635 16.4635 16.5977 16.5977 20.4983 20.4983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2114 ( 2729 PWs) bands (ev): -11.4734 -11.4734 -11.3154 -11.3154 -11.1491 -11.1491 -11.0621 -11.0621 -10.3690 -10.3690 -10.3066 -10.3066 -10.1980 -10.1980 -10.0756 -10.0756 -9.9443 -9.9443 -9.9381 -9.9381 -8.6967 -8.6967 -8.1036 -8.1036 -6.5510 -6.5510 -6.1061 -6.1061 2.5312 2.5312 3.7000 3.7000 5.1422 5.1422 5.5216 5.5216 6.8375 6.8375 7.2505 7.2505 7.4140 7.4140 8.0556 8.0556 8.0636 8.0636 8.2336 8.2336 8.8354 8.8354 9.0051 9.0051 13.7651 13.7651 15.0160 15.0160 17.1825 17.1825 17.3078 17.3078 19.5659 19.5659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4228 ( 2727 PWs) bands (ev): -11.4993 -11.4993 -11.4529 -11.4529 -11.1287 -11.1287 -11.0530 -11.0530 -10.3743 -10.3743 -10.3438 -10.3438 -10.1684 -10.1684 -10.0751 -10.0751 -9.9491 -9.9491 -9.9181 -9.9181 -8.4078 -8.4078 -7.8091 -7.8091 -6.1645 -6.1645 -5.9725 -5.9725 2.5115 2.5115 3.5158 3.5158 4.3339 4.3339 4.5146 4.5146 6.1438 6.1438 6.1882 6.1882 7.8132 7.8132 7.9448 7.9448 8.1260 8.1260 8.6019 8.6019 8.6137 8.6137 8.8973 8.8973 14.8159 14.8159 15.7894 15.7894 18.2564 18.2564 18.4181 18.4181 18.8599 18.8599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6342 ( 2725 PWs) bands (ev): -11.6141 -11.6141 -11.6049 -11.6049 -11.0640 -11.0640 -11.0242 -11.0242 -10.3524 -10.3524 -10.3481 -10.3481 -10.0992 -10.0992 -10.0153 -10.0153 -9.9319 -9.9319 -9.8859 -9.8859 -8.0725 -8.0725 -7.7971 -7.7971 -5.8638 -5.8638 -5.8319 -5.8319 2.5046 2.5046 2.8421 2.8421 4.0812 4.0812 4.2669 4.2669 5.4663 5.4663 5.4910 5.4910 7.8296 7.8296 7.9256 7.9256 8.3452 8.3452 8.5593 8.5593 8.6646 8.6646 8.8622 8.8622 15.7077 15.7077 16.0908 16.0908 17.7250 17.7250 18.0256 18.0256 20.2012 20.2012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2740 PWs) bands (ev): -11.6200 -11.6200 -11.2486 -11.2486 -11.0728 -11.0728 -11.0529 -11.0529 -10.3443 -10.3443 -10.2828 -10.2828 -10.1078 -10.1078 -10.0699 -10.0699 -9.9269 -9.9269 -9.9264 -9.9264 -9.0624 -9.0624 -7.5517 -7.5517 -7.5036 -7.5036 -5.9348 -5.9348 2.0297 2.0297 4.7934 4.7934 5.5638 5.5638 5.8825 5.8825 6.8894 6.8894 7.1456 7.1456 7.6730 7.6730 7.9792 7.9792 8.3073 8.3073 8.3980 8.3980 8.7990 8.7990 9.2375 9.2375 12.3378 12.3378 15.1178 15.1178 16.2796 16.2796 16.4260 16.4260 20.2548 20.2548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2114 ( 2715 PWs) bands (ev): -11.5540 -11.5540 -11.2400 -11.2400 -11.1488 -11.1488 -11.0580 -11.0580 -10.3633 -10.3633 -10.3020 -10.3020 -10.2045 -10.2045 -10.0635 -10.0635 -9.9498 -9.9498 -9.9348 -9.9348 -8.9414 -8.9414 -7.3462 -7.3462 -7.2284 -7.2284 -5.9594 -5.9594 2.0171 2.0171 4.4119 4.4119 5.7512 5.7512 5.8970 5.8970 6.0665 6.0665 6.7785 6.7785 7.4353 7.4353 7.7595 7.7595 8.1958 8.1958 8.4119 8.4119 8.8238 8.8238 9.2492 9.2492 12.9572 12.9572 15.5606 15.5606 16.9749 16.9749 17.1537 17.1537 19.2394 19.2394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4228 ( 2720 PWs) bands (ev): -11.4972 -11.4972 -11.3221 -11.3221 -11.2732 -11.2732 -11.0390 -11.0390 -10.3674 -10.3674 -10.3227 -10.3227 -10.2590 -10.2590 -10.0492 -10.0492 -9.9489 -9.9489 -9.9245 -9.9245 -8.6274 -8.6274 -7.1549 -7.1549 -6.5886 -6.5886 -5.9616 -5.9616 1.9676 1.9676 3.7345 3.7345 4.6164 4.6164 5.8727 5.8727 5.9461 5.9461 6.2953 6.2953 6.6604 6.6604 7.6470 7.6470 8.0254 8.0254 8.6773 8.6773 8.7130 8.7130 8.9927 8.9927 14.2070 14.2070 16.1019 16.1019 18.1678 18.1678 18.5190 18.5190 18.6726 18.6726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6342 ( 2718 PWs) bands (ev): -11.6091 -11.6091 -11.4712 -11.4712 -11.1883 -11.1883 -11.0321 -11.0321 -10.3509 -10.3509 -10.3255 -10.3255 -10.2245 -10.2245 -10.0361 -10.0361 -9.9258 -9.9258 -9.8932 -9.8932 -8.1167 -8.1167 -7.4131 -7.4131 -6.1046 -6.1046 -5.8371 -5.8371 2.0094 2.0094 2.9110 2.9110 4.2983 4.2983 5.1035 5.1035 5.1567 5.1567 6.5274 6.5274 6.8838 6.8838 7.9934 7.9934 8.1698 8.1698 8.4670 8.4670 8.5335 8.5335 8.5404 8.5404 15.2258 15.2258 16.0674 16.0674 17.7256 17.7256 19.5620 19.5620 19.7490 19.7490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2720 PWs) bands (ev): -11.5168 -11.5168 -11.3700 -11.3700 -11.0745 -11.0745 -11.0688 -11.0688 -10.3372 -10.3372 -10.3142 -10.3142 -10.1019 -10.1019 -10.0908 -10.0908 -9.9280 -9.9280 -9.9269 -9.9269 -8.6705 -8.6705 -8.0975 -8.0975 -6.9748 -6.9748 -6.3646 -6.3646 2.8194 2.8194 3.8973 3.8973 6.0087 6.0087 6.2436 6.2436 6.7241 6.7241 6.8167 6.8167 7.3623 7.3623 7.8560 7.8560 8.3189 8.3189 8.3704 8.3704 8.8149 8.8149 8.9529 8.9529 13.5277 13.5277 14.5604 14.5604 16.6544 16.6544 16.7493 16.7493 20.3229 20.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2114 ( 2729 PWs) bands (ev): -11.4664 -11.4664 -11.3363 -11.3363 -11.1501 -11.1501 -11.0799 -11.0799 -10.3665 -10.3665 -10.3163 -10.3163 -10.1980 -10.1980 -10.1010 -10.1010 -9.9429 -9.9429 -9.9380 -9.9380 -8.5137 -8.5137 -7.9033 -7.9033 -6.8001 -6.8001 -6.2855 -6.2855 2.7604 2.7604 3.6929 3.6929 5.4274 5.4274 5.5796 5.5796 6.6794 6.6794 7.0133 7.0133 7.2332 7.2332 7.9026 7.9026 8.0829 8.0829 8.3544 8.3544 8.8198 8.8198 9.0233 9.0233 13.9411 13.9411 14.9270 14.9270 17.3263 17.3263 17.4166 17.4166 19.5293 19.5293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4228 ( 2721 PWs) bands (ev): -11.4823 -11.4823 -11.4069 -11.4069 -11.1780 -11.1780 -11.0812 -11.0812 -10.3685 -10.3685 -10.3392 -10.3392 -10.2091 -10.2091 -10.1162 -10.1162 -9.9461 -9.9461 -9.9209 -9.9209 -8.2303 -8.2303 -7.6476 -7.6476 -6.3738 -6.3738 -6.0666 -6.0666 2.4427 2.4427 3.0361 3.0361 4.7410 4.7410 5.2345 5.2345 5.8512 5.8512 6.0782 6.0782 7.5636 7.5636 8.0676 8.0676 8.3152 8.3152 8.4258 8.4258 8.7151 8.7151 8.9246 8.9246 14.7067 14.7067 15.4318 15.4318 18.3288 18.3288 18.5324 18.5324 18.9737 18.9737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6342 ( 2722 PWs) bands (ev): -11.6111 -11.6111 -11.5382 -11.5382 -11.1210 -11.1210 -11.0409 -11.0409 -10.3513 -10.3513 -10.3402 -10.3402 -10.1670 -10.1670 -10.0487 -10.0487 -9.9277 -9.9277 -9.8898 -9.8898 -7.9559 -7.9559 -7.6345 -7.6345 -6.0111 -6.0111 -5.8538 -5.8538 2.0640 2.0640 2.4479 2.4479 4.4870 4.4870 4.8070 4.8070 5.1781 5.1781 5.8617 5.8617 7.7960 7.7960 8.1887 8.1887 8.3813 8.3813 8.5275 8.5275 8.6410 8.6410 8.7619 8.7619 15.1653 15.1653 15.5155 15.5155 17.8516 17.8516 18.6726 18.6726 20.1222 20.1222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2740 PWs) bands (ev): -11.5040 -11.5040 -11.4480 -11.4480 -11.0736 -11.0736 -11.0707 -11.0707 -10.3423 -10.3423 -10.3345 -10.3345 -10.0951 -10.0951 -10.0907 -10.0907 -9.9234 -9.9234 -9.9225 -9.9225 -8.2012 -8.2012 -7.6184 -7.6184 -7.5076 -7.5076 -6.9054 -6.9054 3.5708 3.5708 4.1701 4.1701 5.6769 5.6769 6.1615 6.1615 6.4338 6.4338 6.6221 6.6221 7.5292 7.5292 7.7432 7.7432 8.2628 8.2628 8.2964 8.2964 8.7082 8.7082 8.7656 8.7656 14.0789 14.0789 14.4638 14.4638 16.9383 16.9383 16.9775 16.9775 20.3951 20.3951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2114 ( 2736 PWs) bands (ev): -11.4400 -11.4400 -11.3872 -11.3872 -11.1455 -11.1455 -11.1115 -11.1115 -10.3593 -10.3593 -10.3348 -10.3348 -10.1886 -10.1886 -10.1435 -10.1435 -9.9400 -9.9400 -9.9382 -9.9382 -8.0327 -8.0327 -7.4840 -7.4840 -7.2930 -7.2930 -6.7702 -6.7702 3.2594 3.2594 3.6118 3.6118 5.6926 5.6926 5.8606 5.8606 6.5267 6.5267 6.8202 6.8202 6.8730 6.8730 7.3532 7.3532 8.3385 8.3385 8.5609 8.5609 8.7257 8.7257 8.8978 8.8978 14.3369 14.3369 14.7025 14.7025 17.5293 17.5293 17.5588 17.5588 19.8682 19.8682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4228 ( 2716 PWs) bands (ev): -11.4147 -11.4147 -11.3266 -11.3266 -11.2645 -11.2645 -11.1677 -11.1677 -10.3536 -10.3536 -10.3335 -10.3335 -10.2469 -10.2469 -10.2008 -10.2008 -9.9396 -9.9396 -9.9264 -9.9264 -7.7964 -7.7964 -7.4498 -7.4498 -6.6427 -6.6427 -6.3842 -6.3842 2.4193 2.4193 2.5946 2.5946 5.4983 5.4983 5.5425 5.5425 5.6979 5.6979 6.4535 6.4535 6.9631 6.9631 7.7820 7.7820 8.4472 8.4472 8.6411 8.6411 8.7321 8.7321 8.9131 8.9131 14.6425 14.6425 14.8922 14.8922 18.4402 18.4402 18.5476 18.5476 19.4652 19.4652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6342 ( 2708 PWs) bands (ev): -11.5411 -11.5411 -11.4767 -11.4767 -11.1855 -11.1855 -11.1170 -11.1170 -10.3446 -10.3446 -10.3299 -10.3299 -10.2197 -10.2197 -10.1497 -10.1497 -9.9181 -9.9181 -9.8983 -9.8983 -7.6490 -7.6490 -7.4620 -7.4620 -6.1508 -6.1508 -6.0269 -6.0269 1.7437 1.7437 1.8851 1.8851 4.7274 4.7274 4.7502 4.7502 5.8302 5.8302 6.9491 6.9491 7.0900 7.0900 8.0931 8.0931 8.5476 8.5476 8.5636 8.5636 8.7116 8.7116 8.7505 8.7505 14.6340 14.6340 14.7438 14.7438 18.2930 18.2930 18.7059 18.7059 20.1971 20.1971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4444 ev ! total energy = -455.58184061 Ry Harris-Foulkes estimate = -455.58184061 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -126.16154723 Ry hartree contribution = 104.49572192 Ry xc contribution = -126.71375622 Ry ewald contribution = -307.20225907 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SnO2.save init_run : 0.72s CPU 0.79s WALL ( 1 calls) electrons : 30.91s CPU 31.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.49s CPU 27.08s WALL ( 14 calls) sum_band : 3.82s CPU 3.92s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.03s WALL ( 15 calls) newd : 0.53s CPU 0.55s WALL ( 15 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 696 calls) cegterg : 25.71s CPU 26.19s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.82s WALL ( 336 calls) addusdens : 0.29s CPU 0.29s WALL ( 14 calls) Called by *egterg: h_psi : 13.34s CPU 13.79s WALL ( 1389 calls) s_psi : 0.94s CPU 0.90s WALL ( 1389 calls) g_psi : 0.03s CPU 0.03s WALL ( 1029 calls) cdiaghg : 9.42s CPU 9.45s WALL ( 1365 calls) cegterg:over : 0.79s CPU 0.83s WALL ( 1029 calls) cegterg:upda : 0.64s CPU 0.60s WALL ( 1029 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 336 calls) cdiaghg:chol : 0.55s CPU 0.53s WALL ( 1365 calls) cdiaghg:inve : 0.31s CPU 0.34s WALL ( 1365 calls) cdiaghg:para : 0.61s CPU 0.58s WALL ( 2730 calls) Called by h_psi: h_psi:vloc : 11.14s CPU 11.52s WALL ( 1389 calls) h_psi:vnl : 2.15s CPU 2.23s WALL ( 1389 calls) add_vuspsi : 1.14s CPU 1.11s WALL ( 1389 calls) General routines calbec : 1.40s CPU 1.46s WALL ( 1725 calls) fft : 0.05s CPU 0.08s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 12.40s CPU 12.99s WALL ( 260780 calls) interpolate : 0.02s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 5.84s CPU 6.25s WALL ( 261345 calls) PWSCF : 33.80s CPU 35.53s WALL This run was terminated on: 20:59:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=