Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:48: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 20 5 4622 1306 187 Max 47 21 6 4633 1339 200 Sum 3341 1457 405 333057 94963 13911 bravais-lattice index = 14 lattice parameter (alat) = 8.7853 a.u. unit-cell volume = 1549.6890 (a.u.)^3 number of atoms/cell = 10 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 = 545.0000 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)= 8.785336 celldm(2)= 1.000000 celldm(3)= 2.285438 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 2.285438 ) 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 0.437553 ) PseudoPot. # 1 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. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) Sr 10.00 87.62000 Sr( 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 ) ( -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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1458510), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1458510), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1458510), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1458510), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1458510), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1458510), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 333057 G-vectors FFT dimensions: ( 72, 72, 150) Smooth grid: 94963 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 342, 134) NL pseudopotentials 0.89 Mb ( 171, 340) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4624) G-vector shells 0.02 Mb ( 2301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 342, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.39 Mb ( 340, 2, 134) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 111.98093, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 21.1 secs total energy = -1257.36956860 Ry Harris-Foulkes estimate = -1258.88702078 Ry estimated scf accuracy < 1.79588893 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.2 total cpu time spent up to now is 37.4 secs total energy = -1250.47666480 Ry Harris-Foulkes estimate = -1263.05018711 Ry estimated scf accuracy < 97.70104493 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.8 total cpu time spent up to now is 54.5 secs total energy = -1256.59467598 Ry Harris-Foulkes estimate = -1260.21202328 Ry estimated scf accuracy < 24.70260346 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.4 total cpu time spent up to now is 65.5 secs total energy = -1258.56286463 Ry Harris-Foulkes estimate = -1258.60934229 Ry estimated scf accuracy < 0.39044879 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.1 total cpu time spent up to now is 73.3 secs total energy = -1258.53857960 Ry Harris-Foulkes estimate = -1258.57294255 Ry estimated scf accuracy < 0.23332874 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 81.3 secs total energy = -1258.54200660 Ry Harris-Foulkes estimate = -1258.55001768 Ry estimated scf accuracy < 0.05246973 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.6 total cpu time spent up to now is 90.8 secs total energy = -1258.54350969 Ry Harris-Foulkes estimate = -1258.54516722 Ry estimated scf accuracy < 0.01712731 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 2.4 total cpu time spent up to now is 99.5 secs total energy = -1258.54362110 Ry Harris-Foulkes estimate = -1258.54414315 Ry estimated scf accuracy < 0.00382113 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 4.3 total cpu time spent up to now is 109.7 secs total energy = -1258.54392429 Ry Harris-Foulkes estimate = -1258.54393247 Ry estimated scf accuracy < 0.00002528 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 3.6 total cpu time spent up to now is 122.4 secs total energy = -1258.54394154 Ry Harris-Foulkes estimate = -1258.54394561 Ry estimated scf accuracy < 0.00002327 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 1.4 total cpu time spent up to now is 130.5 secs total energy = -1258.54394354 Ry Harris-Foulkes estimate = -1258.54394372 Ry estimated scf accuracy < 0.00000081 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 140.6 secs total energy = -1258.54394372 Ry Harris-Foulkes estimate = -1258.54394375 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11829 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9522 -72.9522 -72.9493 -72.9493 -42.0456 -42.0456 -42.0447 -42.0447 -41.7937 -41.7937 -41.7815 -41.7815 -37.5993 -37.5993 -37.5976 -37.5976 -37.5668 -37.5668 -37.5657 -37.5657 -37.3502 -37.3502 -37.3198 -37.3198 -37.3192 -37.3192 -37.3139 -37.3139 -23.8214 -23.8214 -23.8212 -23.8212 -6.6496 -6.6496 -6.6420 -6.6420 -5.5461 -5.5461 -5.5249 -5.5249 -5.4800 -5.4800 -5.4794 -5.4794 -0.1378 -0.1378 1.0479 1.0479 1.8598 1.8598 3.4613 3.4613 6.1178 6.1178 6.2777 6.2777 6.4015 6.4015 6.5025 6.5025 6.8000 6.8000 7.1723 7.1723 7.2063 7.2063 7.2287 7.2287 7.6268 7.6268 8.0339 8.0339 8.0376 8.0376 8.1734 8.1734 8.2928 8.2928 8.3258 8.3258 8.3267 8.3267 8.5333 8.5333 8.8635 8.8635 9.1534 9.1534 9.5412 9.5412 9.7675 9.7675 9.8903 9.8903 9.9092 9.9092 9.9152 9.9152 10.0373 10.0373 10.4054 10.4054 10.4672 10.4672 12.6293 12.6293 12.6930 12.6930 12.9183 12.9183 13.0789 13.0789 13.0822 13.0822 13.3565 13.3565 13.6383 13.6383 14.0773 14.0773 14.3085 14.3085 14.5539 14.5539 14.6232 14.6232 14.7380 14.7380 14.9966 14.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1459 ( 11845 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9522 -72.9522 -72.9493 -72.9493 -42.0456 -42.0456 -42.0448 -42.0448 -41.7937 -41.7937 -41.7815 -41.7815 -37.5993 -37.5993 -37.5977 -37.5977 -37.5668 -37.5668 -37.5657 -37.5657 -37.3502 -37.3502 -37.3198 -37.3198 -37.3192 -37.3192 -37.3139 -37.3139 -23.8214 -23.8214 -23.8212 -23.8212 -6.6477 -6.6477 -6.6439 -6.6439 -5.5410 -5.5410 -5.5302 -5.5302 -5.4802 -5.4802 -5.4792 -5.4792 -0.1171 -0.1171 0.9845 0.9845 1.9067 1.9067 3.4616 3.4616 6.1321 6.1321 6.2716 6.2716 6.3944 6.3944 6.5427 6.5427 6.7311 6.7311 7.2198 7.2198 7.2363 7.2363 7.2484 7.2484 7.6261 7.6261 7.7879 7.7879 7.9986 7.9986 8.2275 8.2275 8.2943 8.2943 8.4056 8.4056 8.4392 8.4392 8.5801 8.5801 8.8851 8.8851 9.0393 9.0393 9.1583 9.1583 9.8594 9.8594 9.8981 9.8981 9.9923 9.9923 10.0298 10.0298 10.1911 10.1911 10.2832 10.2832 10.8353 10.8353 12.1701 12.1701 12.6468 12.6468 13.0126 13.0126 13.0752 13.0752 13.1936 13.1936 13.4161 13.4161 13.9542 13.9542 14.2125 14.2125 14.2437 14.2437 14.3615 14.3615 14.3622 14.3622 14.5486 14.5486 14.5548 14.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 11861 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9520 -72.9520 -72.9495 -72.9495 -42.0456 -42.0456 -42.0449 -42.0449 -41.7926 -41.7926 -41.7828 -41.7828 -37.5992 -37.5992 -37.5979 -37.5979 -37.5668 -37.5668 -37.5660 -37.5660 -37.3475 -37.3475 -37.3229 -37.3229 -37.3187 -37.3187 -37.3145 -37.3145 -23.8208 -23.8208 -23.8206 -23.8206 -6.6532 -6.6532 -6.6474 -6.6474 -5.5462 -5.5462 -5.5301 -5.5301 -5.4908 -5.4908 -5.4900 -5.4900 0.1114 0.1114 1.2167 1.2167 1.9047 1.9047 2.9399 2.9399 6.3531 6.3531 6.4664 6.4664 6.6010 6.6010 6.6427 6.6427 6.9590 6.9590 7.1085 7.1085 7.1873 7.1873 7.3017 7.3017 7.7737 7.7737 7.8572 7.8572 7.8765 7.8765 8.0962 8.0962 8.1802 8.1802 8.3141 8.3141 8.3808 8.3808 8.5577 8.5577 8.7871 8.7871 8.9412 8.9412 9.0193 9.0193 9.2981 9.2981 9.4687 9.4687 9.8225 9.8225 9.8541 9.8541 10.1520 10.1520 10.8208 10.8208 11.0326 11.0326 11.2213 11.2213 12.3448 12.3448 12.5818 12.5818 13.0568 13.0568 13.2659 13.2659 13.5874 13.5874 13.7742 13.7742 13.8271 13.8271 13.8856 13.8856 14.7439 14.7439 14.7996 14.7996 14.8980 14.8980 15.4221 15.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1459 ( 11856 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9520 -72.9520 -72.9495 -72.9495 -42.0456 -42.0456 -42.0449 -42.0449 -41.7926 -41.7926 -41.7828 -41.7828 -37.5992 -37.5992 -37.5979 -37.5979 -37.5668 -37.5668 -37.5660 -37.5660 -37.3475 -37.3475 -37.3229 -37.3229 -37.3187 -37.3187 -37.3145 -37.3145 -23.8208 -23.8208 -23.8207 -23.8207 -6.6518 -6.6518 -6.6488 -6.6488 -5.5424 -5.5424 -5.5342 -5.5342 -5.4907 -5.4907 -5.4898 -5.4898 0.1283 0.1283 1.1653 1.1653 1.9415 1.9415 2.9387 2.9387 6.3640 6.3640 6.4640 6.4640 6.5577 6.5577 6.7072 6.7072 6.8566 6.8566 7.2309 7.2309 7.2445 7.2445 7.3103 7.3103 7.6361 7.6361 7.7555 7.7555 7.8566 7.8566 8.0542 8.0542 8.2627 8.2627 8.4151 8.4151 8.4362 8.4362 8.6226 8.6226 8.7737 8.7737 8.9075 8.9075 8.9743 8.9743 9.2894 9.2894 9.3566 9.3566 9.5129 9.5129 10.1687 10.1687 10.4832 10.4832 10.7781 10.7781 10.8453 10.8453 11.6331 11.6331 11.8829 11.8829 12.6960 12.6960 12.8051 12.8051 13.2128 13.2128 13.5611 13.5611 13.6721 13.6721 13.8050 13.8050 14.1105 14.1105 14.3373 14.3373 15.0836 15.0836 15.3023 15.3023 15.5673 15.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 11896 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9512 -72.9512 -72.9503 -72.9503 -42.0455 -42.0455 -42.0452 -42.0452 -41.7897 -41.7897 -41.7859 -41.7859 -37.5989 -37.5989 -37.5984 -37.5984 -37.5668 -37.5668 -37.5664 -37.5664 -37.3401 -37.3401 -37.3307 -37.3307 -37.3176 -37.3176 -37.3160 -37.3160 -23.8198 -23.8198 -23.8197 -23.8197 -6.6591 -6.6591 -6.6571 -6.6571 -5.5532 -5.5532 -5.5488 -5.5488 -5.4987 -5.4987 -5.4971 -5.4971 0.8145 0.8145 1.6104 1.6104 1.7874 1.7874 1.9649 1.9649 6.7392 6.7392 6.8120 6.8120 6.8378 6.8378 6.9678 6.9678 7.1117 7.1117 7.1942 7.1942 7.2733 7.2733 7.3721 7.3721 7.5178 7.5178 7.6389 7.6389 7.7751 7.7751 8.1432 8.1432 8.1729 8.1729 8.4039 8.4039 8.4518 8.4518 8.5012 8.5012 8.5648 8.5648 8.6482 8.6482 8.7619 8.7619 8.7997 8.7997 8.8528 8.8528 9.0685 9.0685 10.0263 10.0263 10.4599 10.4599 10.6150 10.6150 11.3375 11.3375 11.3945 11.3945 11.4184 11.4184 11.9570 11.9570 12.0504 12.0504 12.2230 12.2230 12.8816 12.8816 14.1258 14.1258 14.3597 14.3597 14.8233 14.8233 15.4113 15.4113 15.4479 15.4479 15.4908 15.4909 15.5335 15.5335 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 0.4000 0.1459 ( 11874 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9512 -72.9512 -72.9503 -72.9503 -42.0455 -42.0455 -42.0452 -42.0452 -41.7897 -41.7897 -41.7859 -41.7859 -37.5989 -37.5989 -37.5984 -37.5984 -37.5668 -37.5668 -37.5664 -37.5664 -37.3401 -37.3401 -37.3307 -37.3307 -37.3176 -37.3176 -37.3160 -37.3160 -23.8198 -23.8198 -23.8197 -23.8197 -6.6586 -6.6586 -6.6576 -6.6576 -5.5523 -5.5523 -5.5500 -5.5500 -5.4981 -5.4981 -5.4972 -5.4972 0.8252 0.8252 1.5733 1.5733 1.8427 1.8427 1.9315 1.9315 6.6516 6.6516 6.8202 6.8202 6.8518 6.8518 7.0557 7.0557 7.1179 7.1179 7.2337 7.2337 7.2856 7.2856 7.3733 7.3733 7.4463 7.4463 7.6658 7.6658 7.7545 7.7545 8.1481 8.1481 8.1845 8.1845 8.4120 8.4120 8.4647 8.4647 8.5100 8.5100 8.5500 8.5500 8.6549 8.6549 8.7250 8.7250 8.7852 8.7852 8.9360 8.9360 9.2633 9.2633 9.6525 9.6525 10.2645 10.2645 10.6034 10.6034 11.1658 11.1658 11.1836 11.1836 11.7315 11.7315 12.2554 12.2554 12.3819 12.3819 12.5845 12.5845 12.8688 12.8688 14.1400 14.1400 14.2311 14.2311 14.3374 14.3374 14.6419 14.6419 14.9825 14.9825 15.4114 15.4114 15.8161 15.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 11863 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9517 -72.9517 -72.9498 -72.9498 -42.0456 -42.0456 -42.0450 -42.0450 -41.7917 -41.7917 -41.7838 -41.7838 -37.5992 -37.5992 -37.5981 -37.5981 -37.5669 -37.5669 -37.5662 -37.5662 -37.3458 -37.3458 -37.3266 -37.3266 -37.3179 -37.3179 -37.3137 -37.3137 -23.8202 -23.8202 -23.8201 -23.8201 -6.6564 -6.6564 -6.6520 -6.6520 -5.5434 -5.5434 -5.5304 -5.5304 -5.5030 -5.5030 -5.5030 -5.5030 0.3492 0.3492 1.3666 1.3666 1.9417 1.9417 2.6973 2.6973 6.0306 6.0306 6.5801 6.5801 6.6783 6.6783 6.9935 6.9935 7.0461 7.0461 7.0535 7.0535 7.3459 7.3459 7.4377 7.4377 7.6268 7.6268 7.7230 7.7230 7.8653 7.8653 7.9847 7.9847 8.1759 8.1759 8.2656 8.2656 8.4303 8.4303 8.5547 8.5547 8.7711 8.7711 8.8556 8.8556 8.8831 8.8831 9.0400 9.0400 9.3982 9.3982 9.5767 9.5767 9.7347 9.7347 10.4173 10.4173 10.5224 10.5224 10.8937 10.8937 11.0781 11.0781 11.7077 11.7077 12.1310 12.1310 12.2596 12.2596 12.5296 12.5296 14.1518 14.1518 14.3347 14.3347 14.4609 14.4609 14.6054 14.6054 14.8160 14.8160 15.1580 15.1580 15.1687 15.1687 15.5241 15.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1459 ( 11864 PWs) bands (ev): -73.2097 -73.2097 -73.2096 -73.2096 -72.9517 -72.9517 -72.9498 -72.9498 -42.0456 -42.0456 -42.0450 -42.0450 -41.7917 -41.7917 -41.7838 -41.7838 -37.5992 -37.5992 -37.5981 -37.5981 -37.5669 -37.5669 -37.5662 -37.5662 -37.3458 -37.3458 -37.3266 -37.3266 -37.3179 -37.3179 -37.3137 -37.3137 -23.8202 -23.8202 -23.8201 -23.8201 -6.6554 -6.6554 -6.6530 -6.6530 -5.5405 -5.5405 -5.5339 -5.5339 -5.5031 -5.5031 -5.5025 -5.5025 0.3631 0.3631 1.3239 1.3239 1.9720 1.9720 2.6973 2.6973 5.9885 5.9885 6.5659 6.5659 6.7329 6.7329 6.9293 6.9293 7.0664 7.0664 7.1903 7.1903 7.3138 7.3138 7.4493 7.4493 7.5449 7.5449 7.6123 7.6123 7.9075 7.9075 8.0172 8.0172 8.1973 8.1973 8.3073 8.3073 8.4557 8.4557 8.6196 8.6196 8.7677 8.7677 8.8229 8.8229 8.9007 8.9007 9.0415 9.0415 9.3788 9.3788 9.4197 9.4197 9.7826 9.7826 10.3732 10.3732 10.5738 10.5738 11.1373 11.1373 11.3025 11.3025 11.5846 11.5846 11.7439 11.7439 12.1372 12.1372 12.4397 12.4397 14.1215 14.1215 14.4869 14.4869 14.5374 14.5374 14.7968 14.7968 15.0147 15.0147 15.1464 15.1464 15.2587 15.2587 15.5073 15.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1534 0.1534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 11833 PWs) bands (ev): -73.2096 -73.2096 -73.2096 -73.2096 -72.9511 -72.9511 -72.9503 -72.9503 -42.0455 -42.0455 -42.0453 -42.0453 -41.7894 -41.7894 -41.7863 -41.7863 -37.5990 -37.5990 -37.5985 -37.5985 -37.5669 -37.5669 -37.5666 -37.5666 -37.3410 -37.3410 -37.3339 -37.3339 -37.3159 -37.3159 -37.3140 -37.3140 -23.8192 -23.8192 -23.8191 -23.8191 -6.6617 -6.6617 -6.6601 -6.6601 -5.5472 -5.5472 -5.5438 -5.5438 -5.5127 -5.5127 -5.5113 -5.5113 1.0107 1.0107 1.7059 1.7059 1.8633 1.8633 2.0056 2.0056 6.1683 6.1683 6.5153 6.5153 6.7305 6.7305 6.8004 6.8004 7.2647 7.2647 7.3528 7.3528 7.4287 7.4287 7.5404 7.5404 7.5955 7.5955 7.7459 7.7459 7.8391 7.8391 8.1253 8.1253 8.1542 8.1542 8.3611 8.3611 8.4265 8.4265 8.5183 8.5183 8.5944 8.5944 8.6787 8.6787 8.8018 8.8018 8.8563 8.8563 9.0149 9.0149 9.0882 9.0882 9.5147 9.5147 9.9982 9.9982 10.3399 10.3399 10.4698 10.4698 11.0070 11.0070 11.2192 11.2192 11.4896 11.4896 11.6884 11.6884 12.9088 12.9088 13.9376 13.9376 14.7119 14.7119 14.9168 14.9168 15.0634 15.0634 15.1473 15.1473 15.3490 15.3490 15.5127 15.5127 16.0102 16.0102 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 0.9949 0.9949 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1459 ( 11847 PWs) bands (ev): -73.2096 -73.2096 -73.2096 -73.2096 -72.9511 -72.9511 -72.9504 -72.9504 -42.0455 -42.0455 -42.0453 -42.0453 -41.7894 -41.7894 -41.7863 -41.7863 -37.5990 -37.5990 -37.5985 -37.5985 -37.5669 -37.5669 -37.5666 -37.5666 -37.3410 -37.3410 -37.3339 -37.3339 -37.3159 -37.3159 -37.3140 -37.3140 -23.8192 -23.8192 -23.8191 -23.8191 -6.6614 -6.6614 -6.6604 -6.6604 -5.5466 -5.5466 -5.5448 -5.5448 -5.5122 -5.5122 -5.5114 -5.5114 1.0199 1.0199 1.6722 1.6722 1.9130 1.9130 1.9794 1.9794 6.1068 6.1068 6.5452 6.5452 6.6464 6.6464 6.8952 6.8952 7.2990 7.2990 7.3656 7.3656 7.4020 7.4020 7.5208 7.5208 7.5771 7.5771 7.7906 7.7906 7.8910 7.8910 8.1343 8.1343 8.1628 8.1628 8.3312 8.3312 8.4322 8.4322 8.5285 8.5285 8.6046 8.6046 8.6901 8.6901 8.7784 8.7784 8.8854 8.8854 8.9827 8.9827 9.2992 9.2992 9.4163 9.4163 9.7529 9.7529 10.2673 10.2673 10.4558 10.4558 10.9681 10.9681 11.2869 11.2869 11.5427 11.5427 11.8115 11.8115 12.9836 12.9836 14.0847 14.0847 14.3694 14.3694 14.6012 14.6012 15.1806 15.1806 15.2557 15.2557 15.4075 15.4075 15.6273 15.6273 15.9995 15.9995 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 0.7982 0.7982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 11859 PWs) bands (ev): -73.2096 -73.2096 -73.2096 -73.2096 -72.9509 -72.9509 -72.9506 -72.9506 -42.0455 -42.0455 -42.0455 -42.0455 -41.7886 -41.7886 -41.7874 -41.7874 -37.5989 -37.5989 -37.5988 -37.5988 -37.5670 -37.5670 -37.5669 -37.5669 -37.3414 -37.3414 -37.3388 -37.3388 -37.3131 -37.3131 -37.3121 -37.3121 -23.8183 -23.8183 -23.8182 -23.8182 -6.6662 -6.6662 -6.6655 -6.6655 -5.5385 -5.5385 -5.5378 -5.5378 -5.5331 -5.5331 -5.5319 -5.5319 1.5033 1.5033 1.8916 1.8916 1.9368 1.9368 1.9652 1.9652 5.5876 5.5876 5.9285 5.9285 6.3484 6.3484 6.4999 6.4999 7.5308 7.5308 7.6472 7.6472 7.7243 7.7243 7.7743 7.7743 7.8800 7.8800 7.9197 7.9197 8.0922 8.0922 8.1937 8.1937 8.2467 8.2467 8.3639 8.3639 8.4011 8.4011 8.4786 8.4786 8.6241 8.6241 8.7636 8.7636 8.8822 8.8822 8.9448 8.9448 8.9918 8.9918 9.0796 9.0796 9.1152 9.1152 9.4927 9.4927 9.6025 9.6025 10.1184 10.1184 10.3780 10.3780 10.6075 10.6075 10.7027 10.7027 10.7261 10.7261 14.5738 14.5738 14.7239 14.7239 14.9374 14.9374 15.2219 15.2219 15.5071 15.5071 15.6256 15.6257 15.6774 15.6774 15.8217 15.8217 16.0637 16.0637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1459 ( 11866 PWs) bands (ev): -73.2096 -73.2096 -73.2096 -73.2096 -72.9509 -72.9509 -72.9506 -72.9506 -42.0455 -42.0455 -42.0455 -42.0455 -41.7886 -41.7886 -41.7874 -41.7874 -37.5989 -37.5989 -37.5988 -37.5988 -37.5670 -37.5670 -37.5669 -37.5669 -37.3414 -37.3414 -37.3388 -37.3388 -37.3131 -37.3131 -37.3121 -37.3121 -23.8183 -23.8183 -23.8182 -23.8182 -6.6661 -6.6661 -6.6656 -6.6656 -5.5385 -5.5385 -5.5376 -5.5376 -5.5329 -5.5329 -5.5323 -5.5323 1.5087 1.5087 1.8732 1.8732 1.9365 1.9365 1.9819 1.9819 5.5511 5.5511 5.9098 5.9098 6.3677 6.3677 6.4972 6.4972 7.5507 7.5507 7.6613 7.6613 7.6971 7.6971 7.8153 7.8153 7.8651 7.8651 7.9314 7.9314 8.0614 8.0614 8.2083 8.2083 8.2475 8.2475 8.3686 8.3686 8.4379 8.4379 8.5377 8.5377 8.6184 8.6184 8.7054 8.7054 8.8470 8.8470 8.9310 8.9310 9.0095 9.0095 9.0877 9.0877 9.2283 9.2283 9.5008 9.5008 9.5818 9.5818 9.9699 9.9699 10.3885 10.3885 10.6308 10.6308 10.7079 10.7079 10.7918 10.7918 14.3297 14.3297 14.4322 14.4322 14.7783 14.7783 14.9624 14.9624 15.5864 15.5864 15.7018 15.7018 15.8105 15.8105 16.4124 16.4124 16.4825 16.4825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5614 ev ! total energy = -1258.54394374 Ry Harris-Foulkes estimate = -1258.54394374 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -689.85917041 Ry hartree contribution = 390.58509531 Ry xc contribution = -209.81245171 Ry ewald contribution = -749.45709700 Ry smearing contrib. (-TS) = -0.00031993 Ry convergence has been achieved in 13 iterations Writing output data file SrxSbPdx2.save init_run : 4.40s CPU 4.63s WALL ( 1 calls) electrons : 136.83s CPU 141.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.89s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 115.54s CPU 116.62s WALL ( 13 calls) sum_band : 17.81s CPU 19.51s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.22s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.21s CPU 0.20s WALL ( 14 calls) newd : 3.09s CPU 4.81s WALL ( 14 calls) mix_rho : 0.14s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.17s WALL ( 324 calls) cegterg : 111.88s CPU 112.89s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.87s WALL ( 156 calls) addusdens : 1.83s CPU 3.37s WALL ( 13 calls) Called by *egterg: h_psi : 67.79s CPU 68.66s WALL ( 692 calls) s_psi : 4.84s CPU 4.80s WALL ( 692 calls) g_psi : 0.08s CPU 0.07s WALL ( 524 calls) cdiaghg : 31.20s CPU 31.26s WALL ( 680 calls) cegterg:over : 4.45s CPU 4.45s WALL ( 524 calls) cegterg:upda : 2.49s CPU 2.58s WALL ( 524 calls) cegterg:last : 1.06s CPU 1.06s WALL ( 157 calls) cdiaghg:chol : 1.20s CPU 1.18s WALL ( 680 calls) cdiaghg:inve : 0.88s CPU 0.96s WALL ( 680 calls) cdiaghg:para : 2.13s CPU 2.22s WALL ( 1360 calls) Called by h_psi: h_psi:vloc : 57.66s CPU 58.58s WALL ( 692 calls) h_psi:vnl : 9.98s CPU 9.94s WALL ( 692 calls) add_vuspsi : 4.86s CPU 4.86s WALL ( 692 calls) General routines calbec : 6.87s CPU 6.85s WALL ( 848 calls) fft : 0.59s CPU 0.63s WALL ( 418 calls) ffts : 0.10s CPU 0.08s WALL ( 108 calls) fftw : 65.94s CPU 67.00s WALL ( 259584 calls) interpolate : 0.26s CPU 0.26s WALL ( 108 calls) Parallel routines fft_scatter : 48.23s CPU 49.02s WALL ( 260110 calls) PWSCF : 2m29.32s CPU 2m35.83s WALL This run was terminated on: 8:50:43 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=