Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:19:26 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 1287 566 91 Max 32 19 6 1295 583 98 Sum 1489 877 261 62045 27523 4501 bravais-lattice index = 14 lattice parameter (alat) = 7.6406 a.u. unit-cell volume = 630.8106 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.640609 celldm(2)= 1.000000 celldm(3)= 1.414214 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 1.414214 ) 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 0.707107 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/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. # 3 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1767767), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1767767), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3535534), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1767767), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3535534), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1767767), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3535534), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1767767), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3535534), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1767767), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3535534), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1767767), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3535534), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1767767), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3535534), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1767767), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3535534), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1767767), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3535534), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 62045 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 27523 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 152, 40) NL pseudopotentials 0.13 Mb ( 76, 116) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1295) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 152, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 116, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.98477, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 68.1 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 78.7 secs total energy = -194.03876454 Ry Harris-Foulkes estimate = -194.43303139 Ry estimated scf accuracy < 0.92365233 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.6 total cpu time spent up to now is 84.1 secs total energy = -194.23904110 Ry Harris-Foulkes estimate = -194.27817482 Ry estimated scf accuracy < 0.13674601 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 3.6 total cpu time spent up to now is 88.7 secs total energy = -194.26111748 Ry Harris-Foulkes estimate = -194.26217350 Ry estimated scf accuracy < 0.02029283 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 4.9 total cpu time spent up to now is 93.8 secs total energy = -194.26350623 Ry Harris-Foulkes estimate = -194.26317892 Ry estimated scf accuracy < 0.00585795 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 3.7 total cpu time spent up to now is 98.3 secs total energy = -194.26385701 Ry Harris-Foulkes estimate = -194.26432427 Ry estimated scf accuracy < 0.00108062 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 5.2 total cpu time spent up to now is 103.8 secs total energy = -194.26407636 Ry Harris-Foulkes estimate = -194.26440797 Ry estimated scf accuracy < 0.00076219 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 3.8 total cpu time spent up to now is 108.3 secs total energy = -194.26426344 Ry Harris-Foulkes estimate = -194.26430966 Ry estimated scf accuracy < 0.00016254 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 1.6 total cpu time spent up to now is 111.7 secs total energy = -194.26427152 Ry Harris-Foulkes estimate = -194.26427565 Ry estimated scf accuracy < 0.00002613 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 3.9 total cpu time spent up to now is 116.2 secs total energy = -194.26428149 Ry Harris-Foulkes estimate = -194.26428163 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.7 total cpu time spent up to now is 120.8 secs total energy = -194.26428164 Ry Harris-Foulkes estimate = -194.26428166 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.9 total cpu time spent up to now is 126.4 secs total energy = -194.26428172 Ry Harris-Foulkes estimate = -194.26428176 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.9 total cpu time spent up to now is 130.1 secs total energy = -194.26428170 Ry Harris-Foulkes estimate = -194.26428173 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.5 total cpu time spent up to now is 133.5 secs total energy = -194.26428166 Ry Harris-Foulkes estimate = -194.26428170 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 3.7 total cpu time spent up to now is 137.8 secs total energy = -194.26428166 Ry Harris-Foulkes estimate = -194.26428167 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 1.7 total cpu time spent up to now is 141.2 secs total energy = -194.26428167 Ry Harris-Foulkes estimate = -194.26428166 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 144.7 secs total energy = -194.26428165 Ry Harris-Foulkes estimate = -194.26428167 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 3.9 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3483 PWs) bands (ev): -26.9776 -26.9776 -26.8990 -26.8990 -9.8715 -9.8715 -9.6593 -9.6593 -8.8150 -8.8150 -8.6739 -8.6739 -8.4797 -8.4797 -8.4770 -8.4770 -8.1274 -8.1274 -4.9523 -4.9523 5.0529 5.0529 5.7277 5.7277 5.8306 5.8306 6.4377 6.4377 6.4870 6.4870 6.5114 6.5114 8.7039 8.7039 9.3954 9.3954 11.0964 11.0964 11.1151 11.1152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1768 ( 3432 PWs) bands (ev): -26.9738 -26.9738 -26.9026 -26.9026 -9.8624 -9.8624 -9.7094 -9.7094 -8.8392 -8.8392 -8.6584 -8.6584 -8.6564 -8.6564 -8.4947 -8.4947 -7.9095 -7.9095 -4.7710 -4.7710 4.5475 4.5475 5.6839 5.6839 5.7844 5.7844 5.9282 5.9282 6.4211 6.4211 6.4581 6.4581 8.8552 8.8552 10.0431 10.0431 11.0241 11.0241 11.6559 11.6630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3536 ( 3432 PWs) bands (ev): -26.9695 -26.9695 -26.9067 -26.9067 -9.8235 -9.8235 -9.7910 -9.7910 -8.8399 -8.8399 -8.7852 -8.7852 -8.6339 -8.6339 -8.5174 -8.5174 -7.7613 -7.7613 -4.5852 -4.5852 4.0608 4.0608 5.5789 5.5789 5.6426 5.6426 5.7380 5.7380 6.3729 6.3729 6.4115 6.4115 9.0607 9.0607 10.5867 10.5868 10.7185 10.7185 11.6647 11.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3445 PWs) bands (ev): -26.9731 -26.9731 -26.8974 -26.8974 -9.8826 -9.8826 -9.7076 -9.7076 -8.8660 -8.8660 -8.7170 -8.7170 -8.6329 -8.6329 -8.4924 -8.4924 -7.9139 -7.9139 -4.7489 -4.7489 5.0618 5.0618 5.0860 5.0860 5.4823 5.4823 6.0944 6.0944 6.3339 6.3339 6.3703 6.3703 9.3830 9.3830 10.0571 10.0571 10.9309 10.9309 11.3021 11.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1768 ( 3445 PWs) bands (ev): -26.9701 -26.9701 -26.9001 -26.9001 -9.8853 -9.8853 -9.7580 -9.7580 -8.9070 -8.9070 -8.7550 -8.7550 -8.6546 -8.6546 -8.4901 -8.4901 -7.7766 -7.7766 -4.5780 -4.5780 4.5141 4.5141 4.9922 4.9922 5.4328 5.4328 5.9237 5.9237 6.1645 6.1645 6.2972 6.2972 9.5308 9.5308 10.5774 10.5774 11.2169 11.2169 11.8400 11.8420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3536 ( 3446 PWs) bands (ev): -26.9668 -26.9668 -26.9032 -26.9032 -9.8680 -9.8680 -9.8295 -9.8295 -8.9265 -8.9265 -8.8331 -8.8331 -8.6149 -8.6149 -8.5081 -8.5081 -7.6582 -7.6582 -4.4011 -4.4011 4.0196 4.0196 4.8666 4.8666 5.3842 5.3842 5.7323 5.7323 6.1041 6.1041 6.2597 6.2597 9.7355 9.7355 10.8759 10.8759 11.1832 11.1832 12.3719 12.3719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3423 PWs) bands (ev): -26.9638 -26.9638 -26.8943 -26.8943 -9.9110 -9.9110 -9.8216 -9.8216 -8.9893 -8.9893 -8.8322 -8.8322 -8.6570 -8.6570 -8.5262 -8.5262 -7.6647 -7.6647 -4.3511 -4.3511 4.0637 4.0637 4.9681 4.9681 5.0925 5.0925 5.5339 5.5339 6.0703 6.0703 6.1768 6.1768 10.7865 10.7865 10.8292 10.8292 11.2721 11.2721 11.8619 11.8619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1768 ( 3427 PWs) bands (ev): -26.9626 -26.9626 -26.8952 -26.8952 -9.9409 -9.9409 -9.8675 -9.8675 -9.0129 -9.0129 -8.8787 -8.8787 -8.6224 -8.6224 -8.5011 -8.5011 -7.5740 -7.5740 -4.1954 -4.1954 3.9550 3.9550 4.4329 4.4329 4.9206 4.9206 5.6456 5.6456 5.9522 5.9522 6.0400 6.0400 10.9932 10.9932 11.0186 11.0186 11.8790 11.8790 12.3667 12.4130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3536 ( 3416 PWs) bands (ev): -26.9614 -26.9614 -26.8962 -26.8962 -9.9664 -9.9664 -9.9165 -9.9165 -9.0277 -9.0277 -8.9170 -8.9170 -8.5857 -8.5857 -8.4924 -8.4924 -7.4859 -7.4859 -4.0319 -4.0319 3.8483 3.8483 3.9161 3.9161 4.8738 4.8738 5.6819 5.6819 5.7390 5.7390 6.0097 6.0097 11.2203 11.2203 11.3898 11.3898 11.9143 11.9143 12.6663 12.6663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3436 PWs) bands (ev): -26.9591 -26.9591 -26.8929 -26.8929 -9.9114 -9.9114 -9.9034 -9.9034 -9.0312 -9.0312 -8.8954 -8.8954 -8.6129 -8.6129 -8.5630 -8.5630 -7.5689 -7.5689 -4.1519 -4.1519 3.6318 3.6318 4.7466 4.7466 5.1156 5.1156 5.3063 5.3063 5.9506 5.9506 6.0670 6.0670 10.8187 10.8187 11.8342 11.8342 12.1734 12.1734 12.3105 12.3106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1768 ( 3430 PWs) bands (ev): -26.9589 -26.9589 -26.8928 -26.8928 -9.9713 -9.9713 -9.9291 -9.9291 -9.0480 -9.0480 -8.9255 -8.9255 -8.5960 -8.5960 -8.5144 -8.5144 -7.4896 -7.4896 -4.0018 -4.0018 3.5246 3.5246 4.3660 4.3660 4.7003 4.7003 5.5066 5.5066 5.8971 5.8971 5.9230 5.9230 11.1252 11.1252 12.0312 12.0312 12.3026 12.3026 12.4839 12.4839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3536 ( 3436 PWs) bands (ev): -26.9587 -26.9587 -26.8927 -26.8927 -10.0196 -10.0196 -9.9634 -9.9634 -9.0609 -9.0609 -8.9479 -8.9479 -8.5739 -8.5739 -8.4843 -8.4843 -7.4108 -7.4108 -3.8432 -3.8432 3.4189 3.4189 3.8488 3.8488 4.6542 4.6542 5.5212 5.5212 5.7386 5.7386 5.8935 5.8935 11.6967 11.6967 12.0527 12.0527 12.4816 12.4816 12.6644 12.6644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3458 PWs) bands (ev): -26.9690 -26.9690 -26.8954 -26.8954 -9.8870 -9.8870 -9.7429 -9.7429 -8.8703 -8.8703 -8.7724 -8.7724 -8.6848 -8.6848 -8.5182 -8.5182 -7.8321 -7.8321 -4.6284 -4.6284 4.6555 4.6555 5.0901 5.0901 5.3716 5.3716 5.8767 5.8767 6.3252 6.3252 6.3733 6.3733 10.0474 10.0474 10.3288 10.3288 10.3546 10.3546 11.7964 11.7964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1768 ( 3427 PWs) bands (ev): -26.9667 -26.9667 -26.8975 -26.8975 -9.8961 -9.8961 -9.7904 -9.7904 -8.9360 -8.9360 -8.7966 -8.7966 -8.6761 -8.6761 -8.5071 -8.5071 -7.7138 -7.7138 -4.4625 -4.4625 4.5028 4.5028 4.5814 4.5814 5.3377 5.3377 5.8745 5.8745 6.0190 6.0190 6.2834 6.2834 10.1878 10.1878 10.8142 10.8142 10.8829 10.8829 12.0863 12.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3536 ( 3412 PWs) bands (ev): -26.9641 -26.9641 -26.8998 -26.8998 -9.8911 -9.8911 -9.8529 -9.8529 -8.9659 -8.9659 -8.8616 -8.8616 -8.6288 -8.6288 -8.5159 -8.5159 -7.6063 -7.6063 -4.2901 -4.2901 4.0185 4.0185 4.4618 4.4618 5.3036 5.3036 5.7234 5.7234 5.9232 5.9232 6.2109 6.2109 10.4161 10.4161 11.0754 11.0754 11.3892 11.3892 12.1204 12.1204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3432 PWs) bands (ev): -26.9608 -26.9608 -26.8916 -26.8916 -9.9007 -9.9007 -9.8277 -9.8277 -8.9494 -8.9494 -8.8421 -8.8421 -8.6933 -8.6933 -8.5524 -8.5524 -7.7156 -7.7156 -4.4044 -4.4044 4.1209 4.1209 5.0070 5.0070 5.1623 5.1623 5.6331 5.6331 6.1514 6.1514 6.2172 6.2172 10.0149 10.0149 11.2086 11.2086 11.2830 11.2830 11.5177 11.5177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1768 ( 3428 PWs) bands (ev): -26.9598 -26.9598 -26.8923 -26.8923 -9.9270 -9.9270 -9.8663 -9.8663 -8.9967 -8.9967 -8.8835 -8.8835 -8.6599 -8.6599 -8.5298 -8.5298 -7.6173 -7.6173 -4.2466 -4.2466 4.0241 4.0241 4.5154 4.5154 4.9786 4.9786 5.7043 5.7043 5.9545 5.9545 6.0976 6.0976 10.4961 10.4961 11.4666 11.4666 11.5572 11.5572 11.9870 11.9870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3536 ( 3422 PWs) bands (ev): -26.9589 -26.9589 -26.8930 -26.8930 -9.9510 -9.9510 -9.9071 -9.9071 -9.0251 -9.0251 -8.9235 -8.9235 -8.6274 -8.6274 -8.5207 -8.5207 -7.5234 -7.5234 -4.0814 -4.0814 3.9241 3.9241 4.0072 4.0072 4.9368 4.9368 5.7008 5.7008 5.7579 5.7579 6.0242 6.0242 11.1983 11.1983 11.7160 11.7160 11.7963 11.7963 12.5565 12.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3428 PWs) bands (ev): -26.9566 -26.9566 -26.8898 -26.8898 -9.8943 -9.8943 -9.8929 -9.8929 -8.9856 -8.9856 -8.8880 -8.8880 -8.6412 -8.6412 -8.5877 -8.5877 -7.6711 -7.6711 -4.2998 -4.2998 3.9417 3.9417 4.7799 4.7799 5.2108 5.2108 5.5569 5.5569 6.0020 6.0020 6.1282 6.1282 10.1494 10.1494 10.6807 10.6807 12.1880 12.1881 12.2344 12.2344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1768 ( 3434 PWs) bands (ev): -26.9564 -26.9564 -26.8897 -26.8897 -9.9468 -9.9468 -9.9096 -9.9096 -9.0197 -9.0197 -8.9234 -8.9234 -8.6349 -8.6349 -8.5428 -8.5428 -7.5789 -7.5789 -4.1452 -4.1452 3.8377 3.8377 4.4991 4.4991 4.7625 4.7625 5.6550 5.6550 5.9087 5.9087 5.9926 5.9926 10.5694 10.5694 11.1020 11.1020 12.3801 12.3801 12.5448 12.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3536 ( 3444 PWs) bands (ev): -26.9562 -26.9562 -26.8896 -26.8896 -9.9875 -9.9875 -9.9373 -9.9373 -9.0459 -9.0459 -8.9504 -8.9504 -8.6201 -8.6201 -8.5196 -8.5196 -7.4896 -7.4896 -3.9829 -3.9829 3.7339 3.7339 3.9902 3.9902 4.7157 4.7157 5.6336 5.6336 5.7768 5.7768 5.9092 5.9092 11.3014 11.3014 11.7578 11.7578 12.3848 12.3848 12.4999 12.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3434 PWs) bands (ev): -26.9546 -26.9546 -26.8862 -26.8862 -9.8869 -9.8869 -9.8503 -9.8503 -8.8912 -8.8912 -8.8451 -8.8451 -8.7295 -8.7295 -8.5846 -8.5846 -7.8400 -7.8400 -4.5270 -4.5270 4.3497 4.3497 5.0283 5.0283 5.3312 5.3312 5.8027 5.8027 6.2362 6.2362 6.2795 6.2795 9.2933 9.2933 10.0965 10.0965 11.6994 11.6995 12.7124 12.7126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1768 ( 3415 PWs) bands (ev): -26.9542 -26.9542 -26.8864 -26.8864 -9.9084 -9.9084 -9.8735 -9.8735 -8.9602 -8.9602 -8.8853 -8.8853 -8.7115 -8.7115 -8.5780 -8.5780 -7.7184 -7.7184 -4.3642 -4.3642 4.2702 4.2702 4.7054 4.7054 4.9941 4.9941 5.8137 5.8137 6.0132 6.0132 6.1125 6.1125 9.9255 9.9255 10.5600 10.5600 12.1114 12.1114 12.7189 12.7189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3536 ( 3448 PWs) bands (ev): -26.9538 -26.9538 -26.8865 -26.8865 -9.9307 -9.9307 -9.8974 -9.8974 -9.0045 -9.0045 -8.9254 -8.9254 -8.6997 -8.6997 -8.5753 -8.5753 -7.6083 -7.6083 -4.1949 -4.1949 4.1703 4.1703 4.2100 4.2100 4.9587 4.9587 5.7679 5.7679 5.7979 5.7979 6.0052 6.0052 10.8991 10.8991 11.3474 11.3474 12.2699 12.2699 12.3269 12.3269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3424 PWs) bands (ev): -26.9516 -26.9516 -26.8835 -26.8835 -9.8836 -9.8836 -9.8672 -9.8672 -8.9066 -8.9066 -8.8230 -8.8230 -8.6940 -8.6940 -8.6024 -8.6024 -7.9181 -7.9181 -4.5956 -4.5956 4.6063 4.6063 4.8941 4.8941 5.4403 5.4403 6.0106 6.0106 6.1323 6.1323 6.2732 6.2732 9.2631 9.2631 9.4010 9.4010 12.1782 12.1782 12.8534 12.8534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1768 ( 3420 PWs) bands (ev): -26.9514 -26.9514 -26.8834 -26.8834 -9.9067 -9.9067 -9.8801 -9.8801 -8.9368 -8.9368 -8.8881 -8.8881 -8.7140 -8.7140 -8.6043 -8.6043 -7.7776 -7.7776 -4.4299 -4.4299 4.5278 4.5278 4.7882 4.7882 4.8887 4.8887 5.9381 5.9381 5.9759 5.9759 6.0906 6.0906 9.8482 9.8482 9.9971 9.9971 12.5837 12.5837 13.0672 13.0672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3536 ( 3436 PWs) bands (ev): -26.9512 -26.9512 -26.8833 -26.8833 -9.9289 -9.9289 -9.8957 -9.8957 -8.9754 -8.9754 -8.9273 -8.9273 -8.7264 -8.7264 -8.6083 -8.6083 -7.6560 -7.6560 -4.2583 -4.2583 4.2873 4.2873 4.4485 4.4485 4.8328 4.8328 5.8227 5.8227 5.8509 5.8509 5.9400 5.9400 10.8214 10.8214 11.0139 11.0139 12.1707 12.1707 12.2022 12.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3448 PWs) bands (ev): -26.9491 -26.9491 -26.8804 -26.8804 -9.8852 -9.8852 -9.8580 -9.8580 -8.9012 -8.9012 -8.7206 -8.7206 -8.7162 -8.7162 -8.5823 -8.5823 -8.0908 -8.0908 -4.7445 -4.7445 4.9394 4.9394 4.9831 4.9831 5.5837 5.5837 6.2213 6.2213 6.2339 6.2339 6.3635 6.3635 8.8979 8.8979 8.8981 8.8981 11.9861 11.9861 12.8420 12.8420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1768 ( 3404 PWs) bands (ev): -26.9489 -26.9489 -26.8803 -26.8803 -9.8947 -9.8947 -9.8688 -9.8688 -8.8966 -8.8966 -8.7886 -8.7886 -8.7656 -8.7656 -8.6708 -8.6708 -7.8915 -7.8915 -4.5719 -4.5719 4.8990 4.8990 4.9406 4.9406 4.9880 4.9880 6.0574 6.0574 6.0585 6.0585 6.0921 6.0921 9.5762 9.5762 9.5769 9.5769 12.4190 12.4190 13.4406 13.4414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3536 ( 3416 PWs) bands (ev): -26.9487 -26.9487 -26.8802 -26.8802 -9.9053 -9.9053 -9.8805 -9.8805 -8.8711 -8.8711 -8.8687 -8.8687 -8.8325 -8.8325 -8.6938 -8.6938 -7.7441 -7.7441 -4.3945 -4.3945 4.4519 4.4519 4.8574 4.8574 4.9169 4.9169 5.7990 5.7990 5.9343 5.9343 5.9692 5.9692 10.6541 10.6541 10.6562 10.6562 12.0678 12.0678 12.0964 12.0964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4094 ev ! total energy = -194.26428165 Ry Harris-Foulkes estimate = -194.26428166 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.24981226 Ry hartree contribution = 32.09981618 Ry xc contribution = -49.49789486 Ry ewald contribution = -139.61639071 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Sr2SO.save init_run : 4.90s CPU 26.11s WALL ( 1 calls) electrons : 77.41s CPU 81.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 3.83s WALL ( 1 calls) potinit : 0.84s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 62.79s CPU 63.58s WALL ( 17 calls) sum_band : 10.06s CPU 10.90s WALL ( 17 calls) v_of_rho : 0.42s CPU 1.45s WALL ( 18 calls) v_h : 0.01s CPU 0.02s WALL ( 18 calls) v_xc : 0.40s CPU 0.91s WALL ( 18 calls) newd : 3.85s CPU 4.45s WALL ( 18 calls) mix_rho : 0.43s CPU 1.91s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.25s WALL ( 1050 calls) cegterg : 59.42s CPU 59.90s WALL ( 510 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.29s WALL ( 510 calls) addusdens : 1.33s CPU 1.43s WALL ( 17 calls) Called by *egterg: h_psi : 30.49s CPU 32.35s WALL ( 2322 calls) s_psi : 3.87s CPU 4.14s WALL ( 2322 calls) g_psi : 0.06s CPU 0.06s WALL ( 1782 calls) cdiaghg : 15.29s CPU 15.91s WALL ( 2292 calls) cegterg:over : 4.40s CPU 3.84s WALL ( 1782 calls) cegterg:upda : 0.31s CPU 0.97s WALL ( 1782 calls) cegterg:last : 0.16s CPU 0.35s WALL ( 510 calls) Called by h_psi: h_psi:vloc : 22.80s CPU 23.58s WALL ( 2322 calls) h_psi:vnl : 7.65s CPU 8.67s WALL ( 2322 calls) add_vuspsi : 2.35s CPU 3.16s WALL ( 2322 calls) General routines calbec : 7.16s CPU 6.95s WALL ( 2832 calls) fft : 1.27s CPU 1.80s WALL ( 542 calls) ffts : 0.04s CPU 0.17s WALL ( 140 calls) fftw : 26.14s CPU 26.67s WALL ( 240312 calls) interpolate : 0.24s CPU 0.38s WALL ( 140 calls) Parallel routines fft_scatter : 20.24s CPU 19.79s WALL ( 240994 calls) PWSCF : 1m29.95s CPU 2m34.34s WALL This run was terminated on: 23:21:57 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=