Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:10:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 65 40 11 4735 2250 343 Max 66 41 12 4742 2280 348 Sum 2361 1441 421 170621 81573 12425 bravais-lattice index = 14 lattice parameter (alat) = 8.7494 a.u. unit-cell volume = 1332.3494 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.749431 celldm(2)= 1.000000 celldm(3)= 1.989201 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 1.989201 ) 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 0.502714 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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 PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( -0.9946004 ) 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 ) ( -0.9946004 ) 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 ) ( -0.9946004 ) 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 ) ( -0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1675715), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1675715), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1675715), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1675715), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1675715), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1675715), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1675715), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1675715), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1675715), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1675715), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 170621 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 81573 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 576, 134) NL pseudopotentials 1.46 Mb ( 288, 332) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4737) G-vector shells 0.02 Mb ( 2202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.71 Mb ( 576, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.36 Mb ( 332, 2, 134) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99580, renormalised to 112.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 17.4 secs total energy = -719.20267288 Ry Harris-Foulkes estimate = -723.58244799 Ry estimated scf accuracy < 5.87783580 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.2 secs total energy = -721.25176573 Ry Harris-Foulkes estimate = -724.28268149 Ry estimated scf accuracy < 6.31901801 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 1.0 negative rho (up, down): 3.418E-03 0.000E+00 total cpu time spent up to now is 42.3 secs total energy = -721.45552488 Ry Harris-Foulkes estimate = -721.83231587 Ry estimated scf accuracy < 0.80221797 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 4.0 negative rho (up, down): 2.267E-02 0.000E+00 total cpu time spent up to now is 59.9 secs total energy = -722.52264346 Ry Harris-Foulkes estimate = -722.66829305 Ry estimated scf accuracy < 0.72266197 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 1.0 negative rho (up, down): 5.363E-02 0.000E+00 total cpu time spent up to now is 68.9 secs total energy = -722.47378834 Ry Harris-Foulkes estimate = -722.53741195 Ry estimated scf accuracy < 0.40983498 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.0 negative rho (up, down): 6.641E-03 0.000E+00 total cpu time spent up to now is 79.4 secs total energy = -722.47990688 Ry Harris-Foulkes estimate = -722.50434153 Ry estimated scf accuracy < 0.14724807 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 negative rho (up, down): 4.248E-04 0.000E+00 total cpu time spent up to now is 90.4 secs total energy = -722.46759107 Ry Harris-Foulkes estimate = -722.49454960 Ry estimated scf accuracy < 0.13769268 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.8 negative rho (up, down): 7.710E-05 0.000E+00 total cpu time spent up to now is 99.9 secs total energy = -722.45406646 Ry Harris-Foulkes estimate = -722.47290916 Ry estimated scf accuracy < 0.08658831 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 110.8 secs total energy = -722.45675227 Ry Harris-Foulkes estimate = -722.46437752 Ry estimated scf accuracy < 0.03002407 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 3.8 total cpu time spent up to now is 123.6 secs total energy = -722.45215392 Ry Harris-Foulkes estimate = -722.46326548 Ry estimated scf accuracy < 0.03600239 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.2 total cpu time spent up to now is 132.8 secs total energy = -722.44616369 Ry Harris-Foulkes estimate = -722.45351651 Ry estimated scf accuracy < 0.01344996 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.1 total cpu time spent up to now is 151.3 secs total energy = -722.45236788 Ry Harris-Foulkes estimate = -722.45387934 Ry estimated scf accuracy < 0.00344506 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 2.8 total cpu time spent up to now is 161.6 secs total energy = -722.45224889 Ry Harris-Foulkes estimate = -722.45262621 Ry estimated scf accuracy < 0.00060837 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 3.5 total cpu time spent up to now is 178.0 secs total energy = -722.45288345 Ry Harris-Foulkes estimate = -722.45312094 Ry estimated scf accuracy < 0.00077222 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 1.1 total cpu time spent up to now is 187.1 secs total energy = -722.45286725 Ry Harris-Foulkes estimate = -722.45290718 Ry estimated scf accuracy < 0.00029692 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 199.7 secs total energy = -722.45290122 Ry Harris-Foulkes estimate = -722.45290942 Ry estimated scf accuracy < 0.00006405 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 1.1 total cpu time spent up to now is 208.8 secs total energy = -722.45289216 Ry Harris-Foulkes estimate = -722.45290271 Ry estimated scf accuracy < 0.00004470 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 218.8 secs total energy = -722.45289404 Ry Harris-Foulkes estimate = -722.45289524 Ry estimated scf accuracy < 0.00001411 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.7 total cpu time spent up to now is 229.0 secs total energy = -722.45289536 Ry Harris-Foulkes estimate = -722.45289493 Ry estimated scf accuracy < 0.00000976 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 238.8 secs total energy = -722.45289465 Ry Harris-Foulkes estimate = -722.45289576 Ry estimated scf accuracy < 0.00000925 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 2.5 total cpu time spent up to now is 249.1 secs total energy = -722.45289580 Ry Harris-Foulkes estimate = -722.45289529 Ry estimated scf accuracy < 0.00000650 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 258.2 secs total energy = -722.45289540 Ry Harris-Foulkes estimate = -722.45289594 Ry estimated scf accuracy < 0.00000717 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 267.3 secs total energy = -722.45289441 Ry Harris-Foulkes estimate = -722.45289550 Ry estimated scf accuracy < 0.00000583 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 1.1 total cpu time spent up to now is 276.4 secs total energy = -722.45289408 Ry Harris-Foulkes estimate = -722.45289455 Ry estimated scf accuracy < 0.00000309 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.6 total cpu time spent up to now is 286.9 secs total energy = -722.45289457 Ry Harris-Foulkes estimate = -722.45289435 Ry estimated scf accuracy < 0.00000190 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 296.7 secs total energy = -722.45289268 Ry Harris-Foulkes estimate = -722.45289468 Ry estimated scf accuracy < 0.00000264 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 4.0 total cpu time spent up to now is 313.9 secs total energy = -722.45289253 Ry Harris-Foulkes estimate = -722.45289538 Ry estimated scf accuracy < 0.00000477 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 3.4 total cpu time spent up to now is 330.1 secs total energy = -722.45289402 Ry Harris-Foulkes estimate = -722.45289414 Ry estimated scf accuracy < 0.00000057 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 1.1 total cpu time spent up to now is 339.2 secs total energy = -722.45289390 Ry Harris-Foulkes estimate = -722.45289403 Ry estimated scf accuracy < 0.00000030 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 353.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10159 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9078 -31.9078 -31.6331 -31.6331 -31.6329 -31.6329 -31.6046 -31.6046 -31.6045 -31.6045 -12.7571 -12.7571 -12.1681 -12.1681 -11.3546 -11.3546 -10.3079 -10.3079 -10.2864 -10.2864 -10.2594 -10.2594 -10.1021 -10.1021 -10.0672 -10.0672 -9.7657 -9.7657 -9.6136 -9.6136 -9.3852 -9.3852 -9.3729 -9.3729 -3.4439 -3.4439 -2.6214 -2.6214 0.5078 0.5078 0.6398 0.6398 1.9886 1.9886 1.9978 1.9978 2.1933 2.1933 2.2152 2.2152 2.3289 2.3289 2.4557 2.4557 2.6072 2.6072 2.9552 2.9552 3.1947 3.1947 3.2862 3.2862 3.4634 3.4634 3.9665 3.9665 3.9806 3.9806 4.0245 4.0245 4.1165 4.1165 4.2732 4.2732 4.5627 4.5627 4.7017 4.7017 4.8786 4.8786 4.9014 4.9014 5.4775 5.4775 5.5010 5.5010 5.5121 5.5121 6.0531 6.0531 6.0591 6.0591 6.2079 6.2079 6.2148 6.2148 6.2901 6.2901 6.4332 6.4332 6.5638 6.5638 6.5836 6.5836 7.2999 7.2999 8.9319 8.9319 11.0029 11.0029 12.1736 12.1736 13.6095 13.6095 13.6381 13.6381 13.8797 13.8797 15.5492 15.5492 15.9067 15.9067 16.3783 16.3783 16.4551 16.4551 16.6475 16.6475 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 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 k = 0.0000 0.0000 0.1676 ( 10202 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6046 -31.6046 -31.6046 -31.6046 -12.6572 -12.6572 -12.3896 -12.3896 -11.0397 -11.0397 -10.5458 -10.5458 -10.2725 -10.2725 -10.2361 -10.2361 -10.1418 -10.1418 -10.1105 -10.1105 -9.6891 -9.6891 -9.6278 -9.6278 -9.3713 -9.3713 -9.3652 -9.3652 -3.2474 -3.2474 -2.8374 -2.8374 0.4910 0.4910 0.5621 0.5621 1.7902 1.7902 1.7961 1.7961 2.4342 2.4342 2.4473 2.4473 2.4694 2.4694 2.6700 2.6700 2.7243 2.7243 2.8401 2.8401 3.0872 3.0872 3.1337 3.1337 3.5643 3.5643 3.8458 3.8458 3.9641 3.9641 4.2661 4.2661 4.2900 4.2900 4.3902 4.3902 4.5055 4.5055 4.9659 4.9659 4.9780 4.9780 5.0048 5.0048 5.0978 5.0978 5.1924 5.1924 5.2035 5.2035 5.7340 5.7340 5.9108 5.9108 5.9124 5.9124 6.3476 6.3476 6.3548 6.3548 6.5577 6.5577 6.5704 6.5704 6.8712 6.8712 7.1908 7.1908 9.5189 9.5189 10.4885 10.4885 12.6265 12.6265 13.3057 13.3057 13.9844 13.9844 14.1642 14.1642 15.5295 15.5295 15.6043 15.6043 15.8115 15.8115 16.1082 16.1082 16.8897 16.8897 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 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 k = 0.0000 0.1667-0.0000 ( 10193 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9078 -31.9078 -31.6331 -31.6331 -31.6330 -31.6330 -31.6046 -31.6046 -31.6046 -31.6046 -12.6528 -12.6528 -12.0715 -12.0715 -11.3271 -11.3271 -10.5516 -10.5516 -10.4024 -10.4024 -10.3548 -10.3548 -10.1524 -10.1524 -10.0393 -10.0393 -9.6809 -9.6809 -9.5868 -9.5868 -9.3896 -9.3896 -9.3348 -9.3348 -3.1975 -3.1975 -2.4132 -2.4132 0.2036 0.2036 0.6140 0.6140 1.3909 1.3909 1.5215 1.5215 1.8922 1.8922 1.9754 1.9754 2.5175 2.5175 2.5778 2.5778 2.6694 2.6694 2.7185 2.7185 3.5511 3.5511 3.5879 3.5879 3.6486 3.6486 3.7429 3.7429 3.8259 3.8259 4.1773 4.1773 4.4161 4.4161 4.6077 4.6077 4.7891 4.7891 4.9555 4.9555 4.9886 4.9886 5.1477 5.1477 5.1847 5.1847 5.5262 5.5262 5.7030 5.7030 5.9681 5.9681 6.0316 6.0316 6.0673 6.0673 6.2450 6.2450 6.2608 6.2608 6.3582 6.3582 6.4628 6.4628 6.5731 6.5731 7.1600 7.1600 9.4703 9.4703 11.1366 11.1366 12.1521 12.1521 13.4869 13.4869 13.7284 13.7284 13.9619 13.9619 15.5085 15.5085 15.7218 15.7218 16.1402 16.1402 16.6006 16.6006 16.9285 16.9285 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 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 k = 0.0000 0.1667 0.1676 ( 10184 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6046 -31.6046 -31.6046 -31.6046 -12.5547 -12.5547 -12.2916 -12.2916 -11.0294 -11.0294 -10.5901 -10.5901 -10.5060 -10.5060 -10.4086 -10.4086 -10.1616 -10.1616 -10.0910 -10.0910 -9.5955 -9.5955 -9.5628 -9.5628 -9.3947 -9.3947 -9.3628 -9.3628 -3.0155 -3.0155 -2.6261 -2.6261 0.2795 0.2795 0.4787 0.4787 1.3983 1.3983 1.5817 1.5817 1.7116 1.7116 1.9378 1.9378 2.5959 2.5959 2.6224 2.6224 2.9035 2.9035 2.9911 2.9911 3.3493 3.3493 3.5026 3.5026 3.6872 3.6872 3.8126 3.8126 3.8870 3.8870 4.2914 4.2914 4.4149 4.4149 4.5656 4.5656 4.7503 4.7503 4.9571 4.9571 5.0844 5.0844 5.1594 5.1594 5.2371 5.2371 5.2642 5.2642 5.3760 5.3760 5.8523 5.8523 5.8938 5.8938 5.9572 5.9572 6.1927 6.1927 6.2986 6.2986 6.4117 6.4117 6.5223 6.5223 6.8513 6.8513 7.0925 7.0925 9.8914 9.8914 10.6779 10.6779 12.5866 12.5866 13.2134 13.2134 14.0593 14.0593 14.2389 14.2389 15.5064 15.5064 15.6409 15.6409 15.8075 15.8075 16.2528 16.2528 16.4728 16.4728 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 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 k = 0.0000 0.3333-0.0000 ( 10234 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -12.3518 -12.3518 -11.7925 -11.7925 -11.4319 -11.4319 -10.8595 -10.8595 -10.8465 -10.8465 -10.5463 -10.5463 -9.9825 -9.9825 -9.9212 -9.9212 -9.6766 -9.6766 -9.6511 -9.6511 -9.3876 -9.3876 -9.2990 -9.2990 -2.5289 -2.5289 -1.8298 -1.8298 -0.5887 -0.5887 0.0041 0.0041 1.0544 1.0544 1.1278 1.1278 1.3179 1.3179 1.6874 1.6874 2.5048 2.5048 2.5693 2.5693 2.6470 2.6470 2.6832 2.6832 3.5307 3.5307 3.6448 3.6448 3.8155 3.8155 3.8672 3.8672 4.4235 4.4235 4.5240 4.5240 4.7974 4.7974 4.8501 4.8501 5.0061 5.0061 5.0122 5.0122 5.2207 5.2207 5.2862 5.2862 5.5230 5.5230 5.5721 5.5721 5.6222 5.6222 5.7623 5.7623 6.0000 6.0000 6.0484 6.0484 6.1021 6.1021 6.2946 6.2946 6.3687 6.3687 6.4647 6.4647 6.5994 6.5994 6.8418 6.8418 10.4834 10.4834 11.5790 11.5790 11.9857 11.9857 13.0516 13.0516 13.9995 13.9995 14.2001 14.2001 15.2941 15.2941 15.4176 15.4176 15.7748 15.7748 16.1457 16.1457 16.7613 16.7613 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 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 k = 0.0000 0.3333 0.1676 ( 10210 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6047 -31.6047 -31.6047 -31.6047 -12.2607 -12.2607 -12.0154 -12.0154 -11.2317 -11.2317 -10.9853 -10.9853 -10.7438 -10.7438 -10.5783 -10.5783 -10.0016 -10.0016 -9.9672 -9.9672 -9.5866 -9.5866 -9.5741 -9.5741 -9.4353 -9.4353 -9.3694 -9.3694 -2.3919 -2.3919 -2.0591 -2.0591 -0.3644 -0.3644 -0.0725 -0.0725 0.9696 0.9696 1.1652 1.1652 1.2630 1.2630 1.4994 1.4994 2.5356 2.5356 2.6236 2.6236 2.8557 2.8557 3.0386 3.0386 3.3213 3.3213 3.5512 3.5512 3.8910 3.8910 4.0782 4.0782 4.1267 4.1267 4.4576 4.4576 4.6781 4.6781 4.9071 4.9071 5.0623 5.0623 5.1082 5.1082 5.2488 5.2488 5.2796 5.2796 5.3610 5.3610 5.4852 5.4852 5.6662 5.6662 5.8321 5.8321 5.9367 5.9367 6.0466 6.0466 6.0909 6.0909 6.2191 6.2191 6.2971 6.2971 6.4515 6.4515 6.7324 6.7324 6.8293 6.8293 10.7293 10.7293 11.2247 11.2247 12.3777 12.3777 12.8590 12.8590 14.2840 14.2840 14.4477 14.4477 15.2712 15.2712 15.4891 15.4891 15.7598 15.7598 15.8814 15.8814 16.3084 16.3084 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 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 k = 0.0000-0.5000 0.0000 ( 10198 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.8977 -11.8977 -11.8977 -11.8977 -11.3649 -11.3649 -11.3649 -11.3649 -10.7423 -10.7423 -10.7423 -10.7423 -9.8010 -9.8010 -9.8010 -9.8010 -9.7750 -9.7750 -9.7750 -9.7750 -9.3417 -9.3417 -9.3417 -9.3417 -1.5937 -1.5937 -1.5937 -1.5937 -0.9735 -0.9735 -0.9735 -0.9735 0.9666 0.9666 0.9666 0.9666 1.3966 1.3966 1.3966 1.3966 2.5338 2.5338 2.5338 2.5338 2.6233 2.6233 2.6233 2.6233 3.5599 3.5599 3.5599 3.5599 4.1857 4.1857 4.1857 4.1857 4.2550 4.2550 4.2550 4.2550 4.9593 4.9593 4.9593 4.9593 5.1447 5.1447 5.1447 5.1447 5.4511 5.4511 5.4511 5.4511 5.5097 5.5097 5.5097 5.5097 5.7706 5.7706 5.7706 5.7706 6.0563 6.0563 6.0563 6.0563 6.2694 6.2694 6.2694 6.2694 6.2785 6.2785 6.2785 6.2785 6.6367 6.6367 6.6367 6.6367 11.4293 11.4293 11.4293 11.4293 12.3153 12.3153 12.3153 12.3153 14.2846 14.2846 14.2846 14.2846 15.2375 15.2375 15.2375 15.2375 15.6147 15.6147 15.6147 15.6147 16.9184 16.9184 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 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 k = 0.0000-0.5000 0.1676 ( 10216 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.8554 -11.8554 -11.8536 -11.8536 -11.4694 -11.4694 -11.4636 -11.4636 -10.6820 -10.6820 -10.6537 -10.6537 -9.8928 -9.8928 -9.8724 -9.8724 -9.6324 -9.6324 -9.6310 -9.6310 -9.4218 -9.4218 -9.4200 -9.4200 -1.6653 -1.6653 -1.6646 -1.6646 -0.8560 -0.8560 -0.8417 -0.8417 0.8755 0.8755 0.9935 0.9935 1.2027 1.2027 1.3314 1.3314 2.5166 2.5166 2.5915 2.5915 2.9138 2.9138 2.9227 2.9227 3.3661 3.3661 3.4054 3.4054 3.9585 3.9585 3.9801 3.9801 4.6101 4.6101 4.6191 4.6191 4.8997 4.8997 4.9408 4.9408 5.1322 5.1322 5.1332 5.1332 5.2948 5.2948 5.3026 5.3026 5.5218 5.5218 5.5235 5.5235 5.6877 5.6877 5.6926 5.6926 6.1034 6.1034 6.1086 6.1086 6.2087 6.2087 6.2135 6.2135 6.3404 6.3404 6.3503 6.3503 6.6273 6.6273 6.6278 6.6278 11.5421 11.5421 11.5468 11.5468 12.2458 12.2458 12.2548 12.2548 14.5268 14.5268 14.5515 14.5515 14.9711 14.9711 15.3997 15.3997 15.4793 15.4793 15.8463 15.8463 16.4185 16.4806 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 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 k = 0.1667 0.1667-0.0000 ( 10215 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6047 -31.6047 -31.6046 -31.6046 -12.5515 -12.5515 -11.9771 -11.9771 -11.3107 -11.3107 -10.6493 -10.6493 -10.4413 -10.4413 -10.3244 -10.3244 -10.2995 -10.2995 -10.1199 -10.1199 -9.6605 -9.6605 -9.6057 -9.6057 -9.4067 -9.4067 -9.3091 -9.3091 -2.9908 -2.9908 -2.2135 -2.2135 -0.1624 -0.1624 0.4578 0.4578 1.1484 1.1484 1.2800 1.2800 2.0513 2.0513 2.1143 2.1143 2.3956 2.3956 2.5096 2.5096 2.7219 2.7219 2.9969 2.9969 3.0982 3.0982 3.4300 3.4300 3.6723 3.6723 3.9054 3.9054 4.0302 4.0302 4.0783 4.0783 4.6233 4.6233 4.8865 4.8865 4.9598 4.9598 5.0412 5.0412 5.0520 5.0520 5.2368 5.2368 5.3622 5.3622 5.4940 5.4940 5.7116 5.7116 5.7494 5.7494 6.0125 6.0125 6.0802 6.0802 6.2083 6.2083 6.2396 6.2396 6.3835 6.3835 6.4875 6.4875 6.5419 6.5419 7.0450 7.0450 9.8498 9.8498 11.2261 11.2261 12.0780 12.0780 13.2817 13.2817 13.8090 13.8090 14.1441 14.1441 15.3006 15.3006 15.4491 15.4491 16.2612 16.2612 16.6464 16.6464 17.0167 17.0167 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 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 k = 0.1667 0.1667 0.1676 ( 10210 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6047 -31.6047 -31.6046 -31.6046 -12.4557 -12.4557 -12.1959 -12.1959 -11.0399 -11.0399 -10.6578 -10.6578 -10.5238 -10.5238 -10.4092 -10.4092 -10.2894 -10.2894 -10.1645 -10.1645 -9.6321 -9.6321 -9.5269 -9.5269 -9.3951 -9.3951 -9.3688 -9.3688 -2.8360 -2.8360 -2.4119 -2.4119 -0.0633 -0.0633 0.3545 0.3545 0.9919 0.9919 1.4766 1.4766 1.7609 1.7609 2.2208 2.2208 2.4975 2.4975 2.7509 2.7509 2.8684 2.8684 2.8812 2.8812 3.0811 3.0811 3.5494 3.5494 3.6924 3.6924 3.9436 3.9436 4.0772 4.0772 4.1095 4.1095 4.5094 4.5094 4.6100 4.6100 4.9822 4.9822 5.0562 5.0562 5.1473 5.1473 5.1712 5.1712 5.3177 5.3177 5.4760 5.4760 5.4880 5.4880 5.8800 5.8800 5.9450 5.9450 6.0006 6.0006 6.0574 6.0574 6.2555 6.2555 6.3430 6.3430 6.4766 6.4766 6.8323 6.8323 7.0169 7.0169 10.1616 10.1616 10.8427 10.8427 12.4723 12.4723 13.0625 13.0625 14.1320 14.1320 14.3964 14.3964 15.3288 15.3288 15.4279 15.4279 15.9478 15.9478 16.0391 16.0391 16.6511 16.6511 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 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 k = 0.1667 0.3333-0.0000 ( 10193 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6047 -31.6047 -31.6047 -31.6047 -12.2616 -12.2616 -11.7058 -11.7058 -11.4194 -11.4194 -10.8244 -10.8244 -10.8047 -10.8047 -10.5258 -10.5258 -10.1253 -10.1253 -10.0395 -10.0395 -9.7188 -9.7188 -9.7035 -9.7035 -9.4201 -9.4201 -9.3254 -9.3254 -2.4403 -2.4403 -1.6735 -1.6735 -0.8994 -0.8994 -0.1437 -0.1437 1.0847 1.0847 1.2055 1.2055 1.7092 1.7092 1.8481 1.8481 2.2242 2.2242 2.5788 2.5788 2.6759 2.6759 2.8613 2.8613 3.1934 3.1934 3.6350 3.6350 3.7893 3.7893 3.9835 3.9835 4.2496 4.2496 4.4575 4.4575 4.7979 4.7979 4.8218 4.8218 5.1094 5.1094 5.1743 5.1743 5.3027 5.3027 5.3887 5.3887 5.5226 5.5226 5.6016 5.6016 5.7299 5.7299 5.7503 5.7503 5.9229 5.9229 6.0995 6.0995 6.1367 6.1367 6.2475 6.2475 6.3481 6.3481 6.4803 6.4803 6.5658 6.5658 6.7773 6.7773 10.6029 10.6029 11.5323 11.5323 11.8350 11.8350 12.7291 12.7291 14.1382 14.1382 14.3693 14.3693 15.1155 15.1155 15.3729 15.3729 16.1026 16.1026 16.4911 16.4911 16.7530 16.7530 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 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 k = 0.1667 0.3333 0.1676 ( 10193 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6330 -31.6330 -31.6047 -31.6047 -31.6047 -31.6047 -12.1747 -12.1747 -11.9289 -11.9289 -11.2338 -11.2338 -10.9303 -10.9303 -10.7097 -10.7097 -10.5482 -10.5482 -10.1482 -10.1482 -10.0683 -10.0683 -9.7033 -9.7033 -9.5978 -9.5978 -9.4341 -9.4341 -9.3989 -9.3989 -2.3569 -2.3569 -1.8746 -1.8746 -0.7401 -0.7401 -0.1327 -0.1327 0.8718 0.8718 1.3774 1.3774 1.6000 1.6000 1.7544 1.7544 2.3030 2.3030 2.5300 2.5300 2.8948 2.8948 3.0091 3.0091 3.4220 3.4220 3.5348 3.5348 3.7296 3.7296 4.0122 4.0122 4.1926 4.1926 4.4116 4.4116 4.5198 4.5198 4.9401 4.9401 5.0178 5.0178 5.2044 5.2044 5.2811 5.2811 5.3481 5.3481 5.4176 5.4176 5.7090 5.7090 5.7488 5.7488 5.8014 5.8014 5.8875 5.8875 6.0566 6.0566 6.1403 6.1403 6.1784 6.1784 6.3239 6.3239 6.4017 6.4017 6.6989 6.6989 6.8104 6.8104 10.7752 10.7752 11.2846 11.2846 12.1460 12.1460 12.5990 12.5990 14.4126 14.4126 14.5789 14.5789 15.0885 15.0885 15.3551 15.3551 15.9988 15.9988 16.1689 16.1689 16.5247 16.5247 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 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 k = 0.1667-0.5000 0.0000 ( 10180 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.8340 -11.8340 -11.8340 -11.8340 -11.2955 -11.2955 -11.2955 -11.2955 -10.7114 -10.7114 -10.7114 -10.7114 -9.8973 -9.8973 -9.8973 -9.8973 -9.8662 -9.8662 -9.8662 -9.8662 -9.3865 -9.3865 -9.3865 -9.3865 -1.6970 -1.6970 -1.6970 -1.6970 -0.9306 -0.9306 -0.9306 -0.9306 1.2576 1.2576 1.2576 1.2576 1.4432 1.4432 1.4432 1.4432 2.3816 2.3816 2.3816 2.3816 2.7252 2.7252 2.7252 2.7252 3.4526 3.4526 3.4526 3.4526 4.1849 4.1849 4.1849 4.1849 4.2222 4.2222 4.2222 4.2222 4.9590 4.9590 4.9590 4.9590 5.1473 5.1473 5.1473 5.1473 5.4842 5.4842 5.4842 5.4842 5.6639 5.6639 5.6639 5.6639 5.7196 5.7196 5.7196 5.7196 6.0239 6.0239 6.0239 6.0239 6.2619 6.2619 6.2619 6.2619 6.2946 6.2946 6.2946 6.2946 6.5953 6.5953 6.5953 6.5953 11.3241 11.3241 11.3241 11.3241 12.0756 12.0756 12.0756 12.0756 14.3982 14.3982 14.3982 14.3982 15.4561 15.4561 15.4561 15.4561 15.8113 15.8113 15.8113 15.8113 16.9469 16.9469 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 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 k = 0.1667-0.5000 0.1676 ( 10206 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.7973 -11.7973 -11.7959 -11.7959 -11.3900 -11.3900 -11.3838 -11.3838 -10.6585 -10.6585 -10.6306 -10.6306 -9.9841 -9.9841 -9.9655 -9.9655 -9.7463 -9.7463 -9.7427 -9.7427 -9.4441 -9.4441 -9.4437 -9.4437 -1.7608 -1.7608 -1.7537 -1.7537 -0.8315 -0.8315 -0.8315 -0.8315 1.1311 1.1311 1.1620 1.1620 1.4428 1.4428 1.4855 1.4855 2.2607 2.2607 2.3173 2.3173 3.0108 3.0108 3.0132 3.0132 3.5002 3.5002 3.5372 3.5372 3.8540 3.8540 3.8638 3.8638 4.4653 4.4653 4.4907 4.4907 4.8293 4.8293 4.8643 4.8643 5.1685 5.1685 5.1720 5.1720 5.3807 5.3807 5.3833 5.3833 5.6321 5.6321 5.6339 5.6339 5.6705 5.6705 5.6715 5.6715 6.0795 6.0795 6.0813 6.0813 6.2282 6.2282 6.2336 6.2336 6.3425 6.3425 6.3498 6.3498 6.6087 6.6087 6.6088 6.6088 11.4251 11.4251 11.4297 11.4297 12.0199 12.0199 12.0299 12.0299 14.6009 14.6009 14.6019 14.6019 15.2287 15.2287 15.4947 15.4947 15.8227 15.8227 16.0575 16.0575 16.5006 16.5006 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 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 k = 0.3333 0.3333-0.0000 ( 10189 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6048 -31.6048 -31.6047 -31.6047 -12.0126 -12.0126 -11.4671 -11.4671 -11.4532 -11.4532 -10.8459 -10.8459 -10.7235 -10.7235 -10.4199 -10.4199 -10.4005 -10.4005 -10.1904 -10.1904 -9.8798 -9.8798 -9.8698 -9.8698 -9.4613 -9.4613 -9.4010 -9.4010 -2.1993 -2.1993 -1.4142 -1.4142 -1.2977 -1.2977 -0.4850 -0.4850 1.2160 1.2160 1.6288 1.6288 1.8407 1.8407 1.9883 1.9883 2.1407 2.1407 2.2835 2.2835 2.9497 2.9497 2.9895 2.9895 3.1754 3.1754 3.2836 3.2836 3.5023 3.5023 4.1624 4.1624 4.2240 4.2240 4.6722 4.6722 4.6890 4.6890 4.8344 4.8344 5.1229 5.1229 5.3304 5.3304 5.3351 5.3351 5.3885 5.3885 5.5371 5.5371 5.6875 5.6875 5.8422 5.8422 5.9149 5.9149 5.9193 5.9193 6.1305 6.1305 6.2026 6.2026 6.2163 6.2163 6.2542 6.2542 6.4724 6.4724 6.4870 6.4870 6.6812 6.6812 10.8292 10.8292 11.4868 11.4868 11.5282 11.5282 12.1489 12.1489 14.4305 14.4305 14.6282 14.6282 15.2646 15.2646 15.6455 15.6455 16.1950 16.1950 16.7833 16.7833 16.9298 16.9298 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 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 k = 0.3333 0.3333 0.1676 ( 10177 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9079 -31.9079 -31.9079 -31.9079 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.9410 -11.9410 -11.7051 -11.7051 -11.2743 -11.2743 -10.9158 -10.9158 -10.6451 -10.6451 -10.4546 -10.4546 -10.3652 -10.3652 -10.2386 -10.2386 -9.8989 -9.8989 -9.7812 -9.7812 -9.4550 -9.4550 -9.4483 -9.4483 -2.1997 -2.1997 -1.6546 -1.6546 -1.0701 -1.0701 -0.4192 -0.4192 1.0962 1.0962 1.5535 1.5535 1.7578 1.7578 1.8738 1.8738 2.4318 2.4318 2.5307 2.5307 2.8656 2.8656 2.9043 2.9043 3.2851 3.2851 3.3275 3.3275 3.7822 3.7822 4.0754 4.0754 4.1951 4.1951 4.4311 4.4311 4.5294 4.5294 4.7784 4.7784 5.1045 5.1045 5.2400 5.2400 5.3008 5.3008 5.3732 5.3732 5.4925 5.4925 5.7926 5.7926 5.8127 5.8127 6.0005 6.0005 6.0334 6.0334 6.1233 6.1233 6.1656 6.1656 6.2305 6.2305 6.2457 6.2457 6.3753 6.3753 6.5488 6.5488 6.7146 6.7146 10.9343 10.9343 11.3929 11.3929 11.7023 11.7023 12.0549 12.0549 14.6353 14.6353 14.8181 14.8181 15.2892 15.2892 15.5537 15.5537 16.1609 16.1609 16.4209 16.4209 16.6911 16.6911 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 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 k = 0.3333-0.5000 0.0000 ( 10206 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9080 -31.9080 -31.6331 -31.6331 -31.6331 -31.6331 -31.6048 -31.6048 -31.6048 -31.6048 -11.6867 -11.6867 -11.6867 -11.6867 -11.1224 -11.1224 -11.1224 -11.1224 -10.6181 -10.6181 -10.6181 -10.6181 -10.1563 -10.1563 -10.1563 -10.1563 -10.0824 -10.0824 -10.0824 -10.0824 -9.4581 -9.4581 -9.4581 -9.4581 -1.8504 -1.8504 -1.8504 -1.8504 -0.8837 -0.8837 -0.8837 -0.8837 1.6156 1.6156 1.6156 1.6156 1.7738 1.7738 1.7738 1.7738 2.4218 2.4218 2.4218 2.4218 2.6301 2.6301 2.6301 2.6301 3.2565 3.2565 3.2565 3.2565 4.0251 4.0251 4.0251 4.0251 4.3457 4.3457 4.3457 4.3457 4.9595 4.9595 4.9595 4.9595 5.0792 5.0792 5.0792 5.0792 5.5168 5.5168 5.5168 5.5168 5.5256 5.5256 5.5256 5.5256 5.8438 5.8438 5.8438 5.8438 6.1495 6.1495 6.1495 6.1495 6.2243 6.2243 6.2243 6.2243 6.3067 6.3067 6.3067 6.3067 6.5598 6.5598 6.5598 6.5598 11.1138 11.1138 11.1138 11.1138 11.7228 11.7228 11.7228 11.7228 14.6635 14.6635 14.6635 14.6635 15.8403 15.8403 15.8403 15.8403 16.1386 16.1386 16.1386 16.1386 17.0695 17.0695 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 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 k = 0.3333-0.5000 0.1676 ( 10192 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9080 -31.9080 -31.6331 -31.6331 -31.6331 -31.6331 -31.6048 -31.6048 -31.6048 -31.6048 -11.6643 -11.6643 -11.6638 -11.6638 -11.1870 -11.1870 -11.1808 -11.1808 -10.5831 -10.5831 -10.5566 -10.5566 -10.1988 -10.1988 -10.1853 -10.1853 -10.0489 -10.0489 -10.0413 -10.0413 -9.4670 -9.4670 -9.4668 -9.4668 -1.9260 -1.9260 -1.9179 -1.9179 -0.7830 -0.7830 -0.7753 -0.7753 1.3817 1.3817 1.4403 1.4403 1.8934 1.8934 1.9629 1.9629 2.2505 2.2505 2.2834 2.2834 2.9297 2.9297 2.9332 2.9332 3.3286 3.3286 3.3316 3.3316 4.0014 4.0014 4.0502 4.0502 4.2547 4.2547 4.2588 4.2588 4.6964 4.6964 4.6978 4.6978 5.0420 5.0420 5.0517 5.0517 5.4710 5.4710 5.4766 5.4766 5.6402 5.6402 5.6403 5.6403 5.8767 5.8767 5.8769 5.8769 6.2010 6.2010 6.2075 6.2075 6.2357 6.2357 6.2390 6.2390 6.3044 6.3044 6.3098 6.3098 6.5299 6.5299 6.5305 6.5305 11.2198 11.2198 11.2274 11.2274 11.6444 11.6444 11.6599 11.6599 14.8348 14.8348 14.8448 14.8448 15.6374 15.6374 15.8922 15.8922 16.1507 16.1507 16.3294 16.3294 16.7035 16.7035 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 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 k =-0.5000-0.5000 0.0000 ( 10152 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9080 -31.9080 -31.6331 -31.6331 -31.6331 -31.6331 -31.6047 -31.6047 -31.6047 -31.6047 -11.5987 -11.5987 -11.5987 -11.5987 -11.0018 -11.0018 -11.0018 -11.0018 -10.4398 -10.4398 -10.4398 -10.4398 -10.4364 -10.4364 -10.4364 -10.4364 -10.2239 -10.2239 -10.2239 -10.2239 -9.4882 -9.4882 -9.4882 -9.4882 -1.9092 -1.9092 -1.9092 -1.9092 -0.8774 -0.8774 -0.8774 -0.8774 1.7002 1.7002 1.7002 1.7002 2.1364 2.1364 2.1364 2.1364 2.1920 2.1920 2.1920 2.1920 3.0174 3.0174 3.0174 3.0174 3.1172 3.1172 3.1172 3.1172 3.5703 3.5703 3.5703 3.5703 4.6463 4.6463 4.6463 4.6463 4.9139 4.9139 4.9139 4.9139 5.0875 5.0875 5.0875 5.0875 5.3469 5.3469 5.3469 5.3469 5.4350 5.4350 5.4350 5.4350 6.0314 6.0314 6.0314 6.0314 6.1515 6.1515 6.1515 6.1515 6.1572 6.1572 6.1572 6.1572 6.4163 6.4163 6.4163 6.4163 6.5175 6.5175 6.5175 6.5175 11.0106 11.0106 11.0106 11.0106 11.5913 11.5913 11.5913 11.5913 14.8068 14.8068 14.8068 14.8068 15.9934 15.9934 15.9934 15.9934 16.5387 16.5387 16.5387 16.5387 16.8667 16.8667 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 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 k =-0.5000-0.5000 0.1676 ( 10172 PWs) bands (ev): -64.9514 -64.9514 -64.9514 -64.9514 -31.9080 -31.9080 -31.9080 -31.9080 -31.6331 -31.6331 -31.6331 -31.6331 -31.6048 -31.6048 -31.6048 -31.6048 -11.5859 -11.5859 -11.5859 -11.5859 -11.0370 -11.0370 -11.0370 -11.0370 -10.4223 -10.4223 -10.4223 -10.4223 -10.3921 -10.3921 -10.3921 -10.3921 -10.2736 -10.2736 -10.2736 -10.2736 -9.4746 -9.4746 -9.4746 -9.4746 -1.9952 -1.9952 -1.9952 -1.9952 -0.7509 -0.7509 -0.7509 -0.7509 1.4394 1.4394 1.4394 1.4394 2.1486 2.1486 2.1486 2.1486 2.5409 2.5409 2.5409 2.5409 2.9487 2.9487 2.9487 2.9487 3.2320 3.2320 3.2320 3.2320 3.5563 3.5563 3.5563 3.5563 4.6181 4.6181 4.6181 4.6181 4.6646 4.6646 4.6646 4.6646 4.8930 4.8930 4.8930 4.8930 5.2477 5.2477 5.2477 5.2477 5.8490 5.8490 5.8490 5.8490 6.0414 6.0414 6.0414 6.0414 6.1418 6.1418 6.1418 6.1418 6.1892 6.1892 6.1892 6.1892 6.4210 6.4210 6.4210 6.4210 6.4283 6.4283 6.4283 6.4283 11.1286 11.1286 11.1286 11.1286 11.5032 11.5032 11.5032 11.5032 14.9782 14.9782 14.9782 14.9782 15.9911 15.9911 15.9911 15.9911 16.5275 16.5275 16.5275 16.5275 16.6778 16.6778 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 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 the Fermi energy is 8.1197 ev ! total energy = -722.45289398 Ry Harris-Foulkes estimate = -722.45289398 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.61691243 Ry hartree contribution = 218.07468216 Ry xc contribution = -175.72921919 Ry ewald contribution = -459.18144453 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 30 iterations Writing output data file MgxSbO3x2.save init_run : 3.96s CPU 4.07s WALL ( 1 calls) electrons : 342.14s CPU 347.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 3.52s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 292.73s CPU 295.56s WALL ( 30 calls) sum_band : 45.54s CPU 47.01s WALL ( 30 calls) v_of_rho : 0.31s CPU 0.29s WALL ( 31 calls) v_h : 0.04s CPU 0.02s WALL ( 31 calls) v_xc : 0.27s CPU 0.27s WALL ( 31 calls) newd : 3.22s CPU 4.62s WALL ( 31 calls) mix_rho : 0.28s CPU 0.28s WALL ( 30 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.15s WALL ( 1220 calls) cegterg : 274.73s CPU 277.33s WALL ( 600 calls) Called by sum_band: sum_band:bec : 4.20s CPU 4.27s WALL ( 600 calls) addusdens : 2.19s CPU 3.35s WALL ( 30 calls) Called by *egterg: h_psi : 171.11s CPU 172.65s WALL ( 2044 calls) s_psi : 16.91s CPU 16.89s WALL ( 2044 calls) g_psi : 0.40s CPU 0.42s WALL ( 1424 calls) cdiaghg : 50.83s CPU 51.60s WALL ( 2024 calls) cegterg:over : 13.60s CPU 13.52s WALL ( 1424 calls) cegterg:upda : 10.28s CPU 10.20s WALL ( 1424 calls) cegterg:last : 4.68s CPU 4.66s WALL ( 600 calls) cdiaghg:chol : 3.08s CPU 3.19s WALL ( 2024 calls) cdiaghg:inve : 2.45s CPU 2.47s WALL ( 2024 calls) cdiaghg:para : 4.18s CPU 4.41s WALL ( 4048 calls) Called by h_psi: h_psi:vloc : 133.63s CPU 135.31s WALL ( 2044 calls) h_psi:vnl : 36.72s CPU 36.58s WALL ( 2044 calls) add_vuspsi : 17.85s CPU 17.85s WALL ( 2044 calls) General routines calbec : 26.50s CPU 26.38s WALL ( 2644 calls) fft : 0.57s CPU 0.56s WALL ( 945 calls) ffts : 0.05s CPU 0.08s WALL ( 244 calls) fftw : 149.62s CPU 151.44s WALL ( 936600 calls) interpolate : 0.24s CPU 0.23s WALL ( 244 calls) Parallel routines fft_scatter : 50.43s CPU 51.41s WALL ( 937789 calls) PWSCF : 5m51.68s CPU 5m59.57s WALL This run was terminated on: 20:16:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=