Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 177 102 27 6463 2846 407 Max 178 103 28 6465 2865 410 Sum 6377 3705 1005 232703 102801 14737 bravais-lattice index = 14 lattice parameter (alat) = 15.7259 a.u. unit-cell volume = 2361.9728 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 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)= 15.725922 celldm(2)= 1.000000 celldm(3)= 0.607333 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 0.607333 ) 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 1.646544 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3036663 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3036663 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3036663 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3036663 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3036663 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3036663 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3036663 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3036663 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3293089), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6586178), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3293089), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6586178), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3293089), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6586178), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 232703 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 102801 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.89 Mb ( 722, 172) NL pseudopotentials 1.85 Mb ( 361, 336) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6465) G-vector shells 0.02 Mb ( 2970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.58 Mb ( 722, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.99939, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -679.41955427 Ry Harris-Foulkes estimate = -685.59096918 Ry estimated scf accuracy < 8.03809385 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.9 secs total energy = -680.77871769 Ry Harris-Foulkes estimate = -687.55206648 Ry estimated scf accuracy < 15.59893213 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 4.7 total cpu time spent up to now is 39.1 secs total energy = -682.37079710 Ry Harris-Foulkes estimate = -682.70174353 Ry estimated scf accuracy < 0.97125448 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 54.8 secs total energy = -683.72046900 Ry Harris-Foulkes estimate = -683.96429858 Ry estimated scf accuracy < 0.76429038 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 61.9 secs total energy = -683.70276938 Ry Harris-Foulkes estimate = -683.75645657 Ry estimated scf accuracy < 0.21562619 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.1 total cpu time spent up to now is 73.2 secs total energy = -683.76951908 Ry Harris-Foulkes estimate = -683.76998731 Ry estimated scf accuracy < 0.00128005 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 7.4 total cpu time spent up to now is 93.9 secs total energy = -683.77038251 Ry Harris-Foulkes estimate = -683.77025266 Ry estimated scf accuracy < 0.00025143 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 4.0 total cpu time spent up to now is 108.1 secs total energy = -683.77003552 Ry Harris-Foulkes estimate = -683.77067634 Ry estimated scf accuracy < 0.00192302 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.9 total cpu time spent up to now is 121.4 secs total energy = -683.77021725 Ry Harris-Foulkes estimate = -683.77024169 Ry estimated scf accuracy < 0.00010738 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 1.2 total cpu time spent up to now is 128.5 secs total energy = -683.77020517 Ry Harris-Foulkes estimate = -683.77022018 Ry estimated scf accuracy < 0.00004584 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.9 total cpu time spent up to now is 138.2 secs total energy = -683.77021599 Ry Harris-Foulkes estimate = -683.77021613 Ry estimated scf accuracy < 0.00000101 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 3.9 total cpu time spent up to now is 151.1 secs total energy = -683.77021638 Ry Harris-Foulkes estimate = -683.77021653 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 161.5 secs total energy = -683.77021646 Ry Harris-Foulkes estimate = -683.77021649 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-11, avg # of iterations = 2.9 total cpu time spent up to now is 169.6 secs total energy = -683.77021645 Ry Harris-Foulkes estimate = -683.77021647 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 3.2 total cpu time spent up to now is 179.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12865 PWs) bands (ev): -17.7665 -17.7665 -17.5485 -17.5485 -17.5472 -17.5472 -17.4112 -17.4112 -15.8214 -15.8214 -15.5456 -15.5456 -15.5439 -15.5439 -15.4918 -15.4918 -14.6073 -14.6073 -14.5768 -14.5768 -14.5675 -14.5675 -14.5673 -14.5673 -14.3283 -14.3283 -14.2334 -14.2334 -14.1659 -14.1659 -14.1624 -14.1624 -8.9125 -8.9125 -8.9050 -8.9050 -8.8944 -8.8944 -8.7830 -8.7830 -6.5422 -6.5422 -5.8384 -5.8384 -5.8291 -5.8291 -4.9523 -4.9523 -3.1424 -3.1424 -2.8665 -2.8665 -2.8641 -2.8641 -2.8045 -2.8045 -2.7750 -2.7750 -2.7616 -2.7616 -2.4620 -2.4620 -2.2275 -2.2275 -2.0575 -2.0575 -1.1615 -1.1615 -1.0274 -1.0274 -0.9527 -0.9527 -0.8813 -0.8813 -0.4811 -0.4811 -0.2713 -0.2713 -0.2596 -0.2596 -0.2163 -0.2163 0.1510 0.1510 0.1669 0.1669 0.1725 0.1725 0.4573 0.4573 0.5788 0.5788 1.1399 1.1399 1.1734 1.1734 1.1920 1.1920 1.4209 1.4209 1.5321 1.5321 1.6886 1.6886 1.6898 1.6898 1.7129 1.7129 1.8441 1.8441 2.0127 2.0127 2.0186 2.0186 2.2197 2.2197 2.2213 2.2213 2.2260 2.2260 2.5786 2.5786 2.6843 2.6843 2.7006 2.7006 2.8281 2.8281 2.9344 2.9344 3.1114 3.1114 3.2055 3.2055 3.2091 3.2091 3.2211 3.2211 3.2662 3.2662 3.4304 3.4304 3.4415 3.4415 7.3964 7.3964 7.5203 7.5203 7.5477 7.5477 7.9012 7.9012 8.0380 8.0380 8.3241 8.3241 8.3586 8.3586 8.4466 8.4466 8.4603 8.4603 8.7206 8.7206 8.8325 8.8325 8.8859 8.8859 8.9157 8.9157 9.0440 9.0440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3293 ( 12853 PWs) bands (ev): -17.6266 -17.6266 -17.4151 -17.4151 -17.4139 -17.4139 -17.2841 -17.2841 -15.9905 -15.9905 -15.9098 -15.9098 -15.8473 -15.8473 -15.8465 -15.8465 -14.6057 -14.6057 -14.5014 -14.5014 -14.4999 -14.4999 -14.4070 -14.4070 -14.3716 -14.3716 -14.2191 -14.2191 -14.1482 -14.1482 -14.1458 -14.1458 -8.5541 -8.5541 -8.5481 -8.5481 -8.5344 -8.5344 -8.4165 -8.4165 -6.6554 -6.6554 -6.0804 -6.0804 -6.0752 -6.0752 -5.2968 -5.2968 -3.1532 -3.1532 -3.0857 -3.0857 -3.0463 -3.0463 -2.9004 -2.9004 -2.7020 -2.7020 -2.4477 -2.4477 -2.3690 -2.3690 -2.3403 -2.3403 -1.8348 -1.8348 -1.6920 -1.6920 -1.6146 -1.6146 -1.5544 -1.5544 -0.4997 -0.4997 -0.1650 -0.1650 -0.1072 -0.1072 -0.0834 -0.0834 0.0562 0.0562 0.1459 0.1459 0.5256 0.5256 0.6095 0.6095 0.6481 0.6481 0.6534 0.6534 0.7546 0.7546 0.9857 0.9857 1.0180 1.0180 1.2769 1.2769 1.3851 1.3851 1.4095 1.4095 1.6753 1.6753 1.7935 1.7935 1.8622 1.8622 2.0002 2.0002 2.0014 2.0014 2.2587 2.2587 2.2660 2.2660 2.3384 2.3384 2.4614 2.4614 2.7221 2.7221 2.7356 2.7356 2.7460 2.7460 2.8855 2.8855 3.0194 3.0194 3.0456 3.0456 3.0522 3.0522 3.1941 3.1941 3.3368 3.3368 3.5119 3.5119 3.5195 3.5195 7.5447 7.5447 7.8018 7.8018 8.0252 8.0252 8.0494 8.0494 8.1286 8.1286 8.1513 8.1513 8.3736 8.3736 8.4458 8.4458 8.7328 8.7328 8.7449 8.7449 8.7967 8.7967 8.9050 8.9050 9.0135 9.0135 9.0841 9.0841 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6586 ( 12837 PWs) bands (ev): -17.2223 -17.2223 -17.0398 -17.0398 -17.0391 -17.0391 -16.9276 -16.9276 -16.6078 -16.6078 -16.4410 -16.4410 -16.4377 -16.4377 -16.4286 -16.4286 -14.5822 -14.5822 -14.4781 -14.4781 -14.4386 -14.4386 -14.4379 -14.4379 -14.2331 -14.2331 -14.1975 -14.1975 -14.1233 -14.1233 -14.1227 -14.1227 -7.7439 -7.7439 -7.7009 -7.7009 -7.6979 -7.6979 -7.4683 -7.4683 -7.0377 -7.0377 -6.7540 -6.7540 -6.7525 -6.7525 -6.2800 -6.2800 -3.1747 -3.1747 -3.1241 -3.1241 -2.9830 -2.9830 -2.8952 -2.8952 -2.7588 -2.7588 -2.7212 -2.7212 -2.1916 -2.1916 -2.1820 -2.1820 -2.0580 -2.0580 -2.0020 -2.0020 -1.9999 -1.9999 -1.7090 -1.7090 -0.5928 -0.5928 -0.4212 -0.4212 -0.0015 -0.0015 0.0062 0.0062 0.0344 0.0344 0.0954 0.0954 0.7156 0.7156 0.7311 0.7311 0.7638 0.7638 0.9584 0.9584 1.0717 1.0717 1.0771 1.0771 1.0957 1.0957 1.3461 1.3461 1.3503 1.3503 1.5609 1.5609 1.5618 1.5618 1.5709 1.5709 1.8273 1.8273 1.8375 1.8375 1.9745 1.9745 2.1218 2.1218 2.1272 2.1272 2.1367 2.1367 2.5238 2.5238 2.6441 2.6441 2.7791 2.7791 2.7848 2.7848 2.7876 2.7876 2.8721 2.8721 3.0154 3.0154 3.0196 3.0196 3.3084 3.3084 3.3584 3.3584 3.6733 3.6733 3.6757 3.6757 7.6618 7.6618 7.7133 7.7133 7.7548 7.7548 7.9060 7.9060 8.1646 8.1646 8.2096 8.2096 8.2735 8.2735 8.4115 8.4115 8.7055 8.7055 8.9714 8.9714 9.1286 9.1286 9.1496 9.1496 9.5618 9.5618 9.6491 9.6491 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12844 PWs) bands (ev): -17.7173 -17.7173 -17.6088 -17.6088 -17.5151 -17.5151 -17.4467 -17.4467 -15.7484 -15.7484 -15.6110 -15.6110 -15.5289 -15.5289 -15.5026 -15.5026 -14.6009 -14.6009 -14.5866 -14.5866 -14.5661 -14.5661 -14.5651 -14.5651 -14.2881 -14.2881 -14.2145 -14.2145 -14.2050 -14.2050 -14.1790 -14.1790 -8.9088 -8.9088 -8.9033 -8.9033 -8.8750 -8.8750 -8.8145 -8.8145 -6.3927 -6.3927 -6.0437 -6.0437 -5.6653 -5.6653 -5.2472 -5.2472 -3.0706 -3.0706 -2.9089 -2.9089 -2.8019 -2.8019 -2.7902 -2.7902 -2.7020 -2.7020 -2.5668 -2.5668 -2.4781 -2.4781 -2.2211 -2.2211 -1.8497 -1.8497 -1.3652 -1.3652 -1.0819 -1.0819 -0.7944 -0.7944 -0.7594 -0.7594 -0.6700 -0.6700 -0.4436 -0.4436 -0.2596 -0.2596 -0.2381 -0.2381 -0.1881 -0.1881 0.0596 0.0596 0.0714 0.0714 0.7452 0.7452 0.8155 0.8155 1.2097 1.2097 1.2352 1.2352 1.4099 1.4099 1.4688 1.4688 1.4820 1.4820 1.5145 1.5145 1.7286 1.7286 1.7438 1.7438 1.8127 1.8127 1.8558 1.8558 1.9951 1.9951 2.1021 2.1021 2.1862 2.1862 2.3964 2.3964 2.5278 2.5278 2.5749 2.5749 2.7575 2.7575 2.9891 2.9891 3.0011 3.0011 3.0158 3.0158 3.1453 3.1453 3.2070 3.2070 3.2140 3.2140 3.2625 3.2625 3.3281 3.3281 3.4293 3.4293 7.5095 7.5095 7.5811 7.5811 7.6515 7.6515 7.7551 7.7551 7.8641 7.8641 7.9824 7.9824 8.4825 8.4825 8.5399 8.5399 8.6805 8.6805 8.7072 8.7072 8.7622 8.7622 8.8729 8.8729 9.1304 9.1304 9.4360 9.4360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3293 ( 12857 PWs) bands (ev): -17.5787 -17.5787 -17.4734 -17.4734 -17.3829 -17.3829 -17.3175 -17.3175 -15.9503 -15.9503 -15.8982 -15.8982 -15.8750 -15.8750 -15.8622 -15.8622 -14.5858 -14.5858 -14.5331 -14.5331 -14.4664 -14.4664 -14.4211 -14.4211 -14.3208 -14.3208 -14.2187 -14.2187 -14.1858 -14.1858 -14.1617 -14.1617 -8.5504 -8.5504 -8.5432 -8.5432 -8.5161 -8.5161 -8.4503 -8.4503 -6.5303 -6.5303 -6.2438 -6.2438 -5.9211 -5.9211 -5.5450 -5.5450 -3.1042 -3.1042 -3.0127 -3.0127 -2.9907 -2.9907 -2.9373 -2.9373 -2.5873 -2.5873 -2.4332 -2.4332 -2.4038 -2.4038 -2.3634 -2.3634 -1.8671 -1.8671 -1.7484 -1.7484 -1.4502 -1.4502 -1.1799 -1.1799 -0.7992 -0.7992 -0.5786 -0.5786 -0.1622 -0.1622 -0.1030 -0.1030 0.1471 0.1471 0.2513 0.2513 0.3541 0.3541 0.5029 0.5029 0.6449 0.6449 0.7597 0.7597 0.8042 0.8042 0.9649 0.9649 1.1534 1.1534 1.3248 1.3248 1.4432 1.4432 1.4586 1.4586 1.7489 1.7489 1.8441 1.8441 1.9096 1.9096 1.9588 1.9588 2.0439 2.0439 2.1320 2.1320 2.1557 2.1557 2.3144 2.3144 2.5512 2.5512 2.6549 2.6549 2.7122 2.7122 2.9044 2.9044 2.9278 2.9278 2.9521 2.9521 3.0104 3.0104 3.0854 3.0854 3.1197 3.1197 3.3225 3.3225 3.3832 3.3832 3.4887 3.4887 7.5527 7.5527 7.6565 7.6565 8.0687 8.0687 8.1467 8.1467 8.2367 8.2367 8.2970 8.2970 8.3606 8.3606 8.4952 8.4952 8.6002 8.6002 8.6673 8.6673 8.7610 8.7610 8.9257 8.9257 9.1543 9.1543 9.1807 9.1807 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6586 ( 12852 PWs) bands (ev): -17.1795 -17.1795 -17.0880 -17.0880 -17.0103 -17.0103 -16.9539 -16.9539 -16.5726 -16.5726 -16.4906 -16.4906 -16.4389 -16.4389 -16.4294 -16.4294 -14.5393 -14.5393 -14.4723 -14.4723 -14.4183 -14.4183 -14.3567 -14.3567 -14.2867 -14.2867 -14.2103 -14.2103 -14.1705 -14.1705 -14.1398 -14.1398 -7.7361 -7.7361 -7.7140 -7.7140 -7.6440 -7.6440 -7.5282 -7.5282 -6.9721 -6.9721 -6.8291 -6.8291 -6.6444 -6.6444 -6.4107 -6.4107 -3.1679 -3.1679 -3.0914 -3.0914 -3.0156 -3.0156 -2.9194 -2.9194 -2.7105 -2.7105 -2.6908 -2.6908 -2.4805 -2.4805 -2.3870 -2.3870 -1.9900 -1.9900 -1.9467 -1.9467 -1.5345 -1.5345 -1.2843 -1.2843 -0.8378 -0.8378 -0.5228 -0.5228 -0.2093 -0.2093 -0.0540 -0.0540 0.1206 0.1206 0.1872 0.1872 0.4658 0.4658 0.5102 0.5102 0.8721 0.8721 0.9967 0.9967 1.0913 1.0913 1.1474 1.1474 1.1985 1.1985 1.2563 1.2563 1.3312 1.3312 1.4580 1.4580 1.5816 1.5816 1.6473 1.6473 1.7590 1.7590 1.7997 1.7997 2.0432 2.0432 2.1093 2.1093 2.2082 2.2082 2.4600 2.4600 2.5314 2.5314 2.6615 2.6615 2.7388 2.7388 2.7585 2.7585 2.8290 2.8290 2.9119 2.9119 2.9752 2.9752 3.0882 3.0882 3.0936 3.0936 3.4317 3.4317 3.4697 3.4697 3.5987 3.5987 7.6554 7.6554 7.6917 7.6917 7.8663 7.8663 7.9716 7.9716 8.0970 8.0970 8.1366 8.1366 8.3440 8.3440 8.4216 8.4216 8.9058 8.9058 9.0713 9.0713 9.1891 9.1891 9.4079 9.4079 9.5215 9.5216 9.5922 9.5922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 12892 PWs) bands (ev): -17.6715 -17.6715 -17.5779 -17.5779 -17.5634 -17.5634 -17.4894 -17.4894 -15.6952 -15.6952 -15.6154 -15.6154 -15.5418 -15.5418 -15.5175 -15.5175 -14.5966 -14.5966 -14.5890 -14.5890 -14.5675 -14.5675 -14.5658 -14.5658 -14.2863 -14.2863 -14.2483 -14.2483 -14.1892 -14.1892 -14.1685 -14.1685 -8.9037 -8.9037 -8.8942 -8.8942 -8.8720 -8.8720 -8.8348 -8.8348 -6.2520 -6.2520 -5.9708 -5.9708 -5.8001 -5.8001 -5.4913 -5.4913 -3.0022 -3.0022 -2.8785 -2.8785 -2.7850 -2.7850 -2.6861 -2.6861 -2.6268 -2.6268 -2.6066 -2.6066 -2.3501 -2.3501 -2.2059 -2.2059 -1.7397 -1.7397 -1.3935 -1.3935 -1.2145 -1.2145 -0.9097 -0.9097 -0.6580 -0.6580 -0.5852 -0.5852 -0.4406 -0.4406 -0.3280 -0.3280 -0.2962 -0.2962 -0.2387 -0.2387 -0.1449 -0.1449 -0.0551 -0.0551 0.8148 0.8148 0.9394 0.9394 1.2389 1.2389 1.3014 1.3014 1.3342 1.3342 1.4693 1.4693 1.4721 1.4721 1.6104 1.6104 1.6396 1.6396 1.7743 1.7743 1.8649 1.8649 1.8952 1.8952 1.9428 1.9428 2.0694 2.0694 2.3749 2.3749 2.4223 2.4223 2.4924 2.4924 2.5443 2.5443 2.7760 2.7760 2.9572 2.9572 3.0605 3.0605 3.0879 3.0879 3.1222 3.1222 3.1452 3.1452 3.1999 3.1999 3.2061 3.2061 3.2098 3.2098 3.3185 3.3185 7.3530 7.3530 7.4413 7.4413 7.6943 7.6943 7.8931 7.8931 7.9403 7.9403 8.0609 8.0609 8.3555 8.3555 8.4498 8.4498 8.8223 8.8223 8.8913 8.8913 8.9754 8.9754 9.1562 9.1562 9.2660 9.2660 9.4222 9.4222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3293 ( 12871 PWs) bands (ev): -17.5342 -17.5342 -17.4441 -17.4441 -17.4288 -17.4288 -17.3582 -17.3582 -15.9355 -15.9355 -15.9051 -15.9051 -15.8770 -15.8770 -15.8563 -15.8563 -14.5594 -14.5594 -14.5112 -14.5112 -14.4818 -14.4818 -14.4378 -14.4378 -14.2989 -14.2989 -14.2379 -14.2379 -14.1938 -14.1938 -14.1709 -14.1709 -8.5468 -8.5468 -8.5395 -8.5395 -8.5066 -8.5066 -8.4695 -8.4695 -6.4115 -6.4115 -6.1829 -6.1829 -6.0167 -6.0167 -5.7486 -5.7486 -3.0284 -3.0284 -2.9892 -2.9892 -2.9151 -2.9151 -2.8491 -2.8491 -2.6592 -2.6592 -2.5549 -2.5549 -2.4007 -2.4007 -2.3438 -2.3438 -1.7265 -1.7265 -1.5987 -1.5987 -1.2327 -1.2327 -1.1758 -1.1758 -0.8317 -0.8317 -0.7775 -0.7775 -0.4122 -0.4122 -0.3545 -0.3545 0.1075 0.1075 0.1582 0.1582 0.4171 0.4171 0.5792 0.5792 0.6537 0.6537 0.8347 0.8347 0.9904 0.9904 1.0237 1.0237 1.1267 1.1267 1.3071 1.3071 1.4296 1.4296 1.4465 1.4465 1.7435 1.7435 1.7593 1.7593 1.9931 1.9931 2.0103 2.0103 2.0363 2.0363 2.1706 2.1706 2.2247 2.2247 2.3333 2.3333 2.4747 2.4747 2.6418 2.6418 2.7695 2.7695 2.8630 2.8630 2.9223 2.9223 2.9519 2.9519 3.0133 3.0133 3.0946 3.0946 3.1970 3.1970 3.2427 3.2427 3.2689 3.2689 3.3603 3.3603 7.6146 7.6146 7.6608 7.6608 7.9462 7.9462 8.0796 8.0796 8.1272 8.1272 8.2191 8.2191 8.5197 8.5197 8.5881 8.5881 8.6538 8.6538 8.7395 8.7395 8.9970 8.9970 9.1363 9.1363 9.2277 9.2277 9.4134 9.4134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6586 ( 12838 PWs) bands (ev): -17.1394 -17.1394 -17.0632 -17.0632 -17.0450 -17.0450 -16.9860 -16.9860 -16.5467 -16.5467 -16.4903 -16.4903 -16.4677 -16.4677 -16.4447 -16.4447 -14.4809 -14.4809 -14.4183 -14.4183 -14.3794 -14.3794 -14.3714 -14.3714 -14.2832 -14.2832 -14.2317 -14.2317 -14.2242 -14.2242 -14.1849 -14.1849 -7.7228 -7.7228 -7.7034 -7.7034 -7.6306 -7.6306 -7.5633 -7.5633 -6.9111 -6.9111 -6.8020 -6.8020 -6.6696 -6.6696 -6.5168 -6.5168 -3.0989 -3.0989 -3.0460 -3.0460 -2.9648 -2.9648 -2.9008 -2.9008 -2.8366 -2.8366 -2.7548 -2.7548 -2.6370 -2.6370 -2.6070 -2.6070 -1.5638 -1.5638 -1.5463 -1.5463 -1.4218 -1.4218 -1.2472 -1.2472 -0.7927 -0.7927 -0.7361 -0.7361 -0.4878 -0.4878 -0.4752 -0.4752 0.2877 0.2877 0.3153 0.3153 0.5412 0.5412 0.5661 0.5661 0.8811 0.8811 0.9252 0.9252 1.0468 1.0468 1.0765 1.0765 1.1837 1.1837 1.2296 1.2296 1.2654 1.2654 1.3400 1.3400 1.5987 1.5987 1.6802 1.6802 1.7044 1.7044 1.8179 1.8179 2.1793 2.1793 2.3097 2.3097 2.3118 2.3118 2.4894 2.4894 2.5379 2.5379 2.6197 2.6197 2.7835 2.7835 2.7999 2.7999 2.8735 2.8735 2.8972 2.8972 2.9294 2.9294 3.0881 3.0881 3.1928 3.1928 3.2440 3.2440 3.3530 3.3530 3.4284 3.4284 7.7168 7.7168 7.7525 7.7525 7.9064 7.9064 7.9453 7.9453 8.0125 8.0125 8.1254 8.1254 8.3817 8.3817 8.4368 8.4368 9.1663 9.1663 9.2268 9.2268 9.2561 9.2561 9.4551 9.4551 9.5142 9.5142 9.6422 9.6422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2425 ev ! total energy = -683.77021646 Ry Harris-Foulkes estimate = -683.77021647 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.29341269 Ry hartree contribution = 211.32750740 Ry xc contribution = -170.59291003 Ry ewald contribution = -455.21140115 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SeO2.save init_run : 7.44s CPU 4.21s WALL ( 1 calls) electrons : 246.76s CPU 176.65s WALL ( 1 calls) Called by init_run: wfcinit : 6.23s CPU 3.45s WALL ( 1 calls) potinit : 0.35s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 206.45s CPU 153.75s WALL ( 15 calls) sum_band : 37.65s CPU 19.66s WALL ( 15 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.42s CPU 0.21s WALL ( 16 calls) newd : 1.52s CPU 0.96s WALL ( 16 calls) mix_rho : 0.36s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.33s WALL ( 279 calls) cegterg : 201.45s CPU 151.07s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.36s CPU 0.72s WALL ( 135 calls) addusdens : 1.04s CPU 0.70s WALL ( 15 calls) Called by *egterg: h_psi : 125.88s CPU 79.64s WALL ( 626 calls) s_psi : 9.70s CPU 7.50s WALL ( 626 calls) g_psi : 0.20s CPU 0.21s WALL ( 482 calls) cdiaghg : 41.31s CPU 41.11s WALL ( 617 calls) cegterg:over : 8.82s CPU 8.77s WALL ( 482 calls) cegterg:upda : 8.51s CPU 7.67s WALL ( 482 calls) cegterg:last : 2.64s CPU 2.69s WALL ( 137 calls) cdiaghg:chol : 2.76s CPU 2.73s WALL ( 617 calls) cdiaghg:inve : 1.98s CPU 2.01s WALL ( 617 calls) cdiaghg:para : 3.84s CPU 3.86s WALL ( 1234 calls) Called by h_psi: h_psi:vloc : 102.97s CPU 62.84s WALL ( 626 calls) h_psi:vnl : 22.20s CPU 16.26s WALL ( 626 calls) add_vuspsi : 10.50s CPU 7.67s WALL ( 626 calls) General routines calbec : 18.72s CPU 12.15s WALL ( 761 calls) fft : 0.84s CPU 0.45s WALL ( 480 calls) ffts : 0.14s CPU 0.08s WALL ( 124 calls) fftw : 118.78s CPU 69.39s WALL ( 319636 calls) interpolate : 0.34s CPU 0.19s WALL ( 124 calls) Parallel routines fft_scatter : 44.03s CPU 29.35s WALL ( 320240 calls) PWSCF : 4m18.21s CPU 3m14.75s WALL This run was terminated on: 1:26:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=