Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 27 8 5865 1553 236 Max 68 28 9 5872 1578 241 Sum 2417 1005 293 211219 56369 8561 bravais-lattice index = 14 lattice parameter (alat) = 8.4735 a.u. unit-cell volume = 1432.5486 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 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)= 8.473531 celldm(2)= 1.000000 celldm(3)= 2.354594 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 2.354594 ) 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 0.424702 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ga 13.00 69.72300 Ga( 1.00) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 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 0.1415672), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1415672), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1415672), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1415672), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1415672), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1415672), 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: 211219 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 56369 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 384, 140) NL pseudopotentials 1.00 Mb ( 192, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5867) G-vector shells 0.02 Mb ( 2790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.28 Mb ( 384, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.45 Mb ( 340, 2, 140) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 115.97352, renormalised to 116.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.9 secs total energy = -1164.72506422 Ry Harris-Foulkes estimate = -1165.49828238 Ry estimated scf accuracy < 1.01357753 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 4.7 total cpu time spent up to now is 30.6 secs total energy = -1164.36131673 Ry Harris-Foulkes estimate = -1166.02776346 Ry estimated scf accuracy < 4.75891562 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 4.7 total cpu time spent up to now is 39.6 secs total energy = -1164.81638680 Ry Harris-Foulkes estimate = -1165.81030934 Ry estimated scf accuracy < 5.33666581 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 4.5 total cpu time spent up to now is 47.1 secs total energy = -1165.26298881 Ry Harris-Foulkes estimate = -1165.26940668 Ry estimated scf accuracy < 0.02536962 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 7.0 total cpu time spent up to now is 59.8 secs total energy = -1165.27393480 Ry Harris-Foulkes estimate = -1165.27543676 Ry estimated scf accuracy < 0.00388546 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 2.6 total cpu time spent up to now is 66.0 secs total energy = -1165.27402591 Ry Harris-Foulkes estimate = -1165.27436903 Ry estimated scf accuracy < 0.00104306 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 3.0 total cpu time spent up to now is 72.6 secs total energy = -1165.27414556 Ry Harris-Foulkes estimate = -1165.27420091 Ry estimated scf accuracy < 0.00010807 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-08, avg # of iterations = 4.0 total cpu time spent up to now is 81.0 secs total energy = -1165.27418868 Ry Harris-Foulkes estimate = -1165.27421087 Ry estimated scf accuracy < 0.00010379 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-08, avg # of iterations = 1.7 total cpu time spent up to now is 86.5 secs total energy = -1165.27419587 Ry Harris-Foulkes estimate = -1165.27419831 Ry estimated scf accuracy < 0.00000665 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 93.5 secs total energy = -1165.27419727 Ry Harris-Foulkes estimate = -1165.27419740 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 3.2 total cpu time spent up to now is 101.1 secs total energy = -1165.27419733 Ry Harris-Foulkes estimate = -1165.27419736 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 1.2 total cpu time spent up to now is 106.4 secs total energy = -1165.27419735 Ry Harris-Foulkes estimate = -1165.27419735 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.9 total cpu time spent up to now is 112.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7011 PWs) bands (ev): -23.8879 -23.8879 -23.8876 -23.8876 -6.7201 -6.7201 -6.7147 -6.7147 -5.6174 -5.6174 -5.6017 -5.6017 -5.5541 -5.5541 -5.5520 -5.5520 -3.7388 -3.7388 -3.7167 -3.7167 -3.6897 -3.6897 -3.6883 -3.6883 -3.5966 -3.5966 -3.5935 -3.5935 -3.5910 -3.5910 -3.5867 -3.5867 -3.3023 -3.3023 -3.2908 -3.2908 -3.2438 -3.2438 -3.2079 -3.2079 -3.2015 -3.2015 -3.1757 -3.1757 -3.1501 -3.1501 -3.1460 -3.1460 -3.1383 -3.1383 -3.1375 -3.1375 -3.1364 -3.1364 -3.1187 -3.1187 1.6535 1.6535 2.3804 2.3804 3.5333 3.5333 4.7805 4.7805 5.1812 5.1812 5.3458 5.3458 5.3602 5.3602 5.3697 5.3697 5.3777 5.3777 5.4005 5.4005 5.6076 5.6076 6.2197 6.2197 6.4099 6.4099 6.5167 6.5167 6.6058 6.6058 6.6583 6.6583 6.9582 6.9582 7.2110 7.2110 7.2220 7.2220 7.2429 7.2429 7.3527 7.3527 7.9273 7.9273 8.3867 8.3867 9.0722 9.0722 9.1267 9.1267 10.3856 10.3856 10.5117 10.5117 11.0634 11.0634 11.0665 11.0665 11.1204 11.1204 12.0197 12.0197 12.8885 12.8885 13.5969 13.5969 13.6786 13.6786 14.3077 14.3077 14.5119 14.5119 14.8904 14.8904 14.8910 14.8910 14.9025 14.9025 15.3207 15.3208 15.6856 15.6857 16.0759 16.1573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1416 ( 7022 PWs) bands (ev): -23.8878 -23.8878 -23.8877 -23.8877 -6.7188 -6.7188 -6.7161 -6.7161 -5.6136 -5.6136 -5.6057 -5.6057 -5.5536 -5.5536 -5.5526 -5.5526 -3.7389 -3.7389 -3.7165 -3.7165 -3.6898 -3.6898 -3.6883 -3.6883 -3.5965 -3.5965 -3.5935 -3.5935 -3.5907 -3.5907 -3.5871 -3.5871 -3.3022 -3.3022 -3.2908 -3.2908 -3.2439 -3.2439 -3.2079 -3.2079 -3.2015 -3.2015 -3.1756 -3.1756 -3.1499 -3.1499 -3.1461 -3.1461 -3.1382 -3.1382 -3.1377 -3.1377 -3.1364 -3.1364 -3.1188 -3.1188 1.7873 1.7873 2.1523 2.1523 3.6309 3.6309 4.7824 4.7824 5.1910 5.1910 5.2620 5.2620 5.3445 5.3445 5.3605 5.3605 5.3613 5.3613 5.4217 5.4217 5.8627 5.8627 6.2450 6.2450 6.4300 6.4300 6.5043 6.5043 6.5163 6.5163 6.6664 6.6664 6.9450 6.9450 7.1692 7.1692 7.2952 7.2952 7.3015 7.3015 7.3477 7.3477 7.9006 7.9006 7.9337 7.9337 8.4614 8.4614 10.4064 10.4064 10.4326 10.4326 10.7647 10.7647 10.9779 10.9779 11.0046 11.0046 11.1212 11.1212 11.9948 11.9948 12.4982 12.4982 13.0626 13.0626 13.7063 13.7063 14.2178 14.2178 14.6364 14.6364 14.7388 14.7388 14.9161 14.9161 14.9933 14.9933 15.2855 15.2855 15.7540 15.7545 16.2790 16.2795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7040 PWs) bands (ev): -23.8868 -23.8868 -23.8867 -23.8867 -6.7261 -6.7261 -6.7222 -6.7222 -5.6200 -5.6200 -5.6089 -5.6089 -5.5684 -5.5684 -5.5671 -5.5671 -3.7318 -3.7318 -3.7139 -3.7139 -3.6902 -3.6902 -3.6869 -3.6869 -3.5961 -3.5961 -3.5947 -3.5947 -3.5914 -3.5914 -3.5882 -3.5882 -3.2955 -3.2955 -3.2857 -3.2857 -3.2408 -3.2408 -3.2182 -3.2182 -3.2050 -3.2050 -3.1921 -3.1921 -3.1504 -3.1504 -3.1467 -3.1467 -3.1417 -3.1417 -3.1370 -3.1370 -3.1349 -3.1349 -3.1205 -3.1205 1.9710 1.9710 2.6317 2.6317 3.6324 3.6324 4.5885 4.5885 5.2235 5.2235 5.3513 5.3513 5.3875 5.3875 5.4459 5.4459 5.5118 5.5118 5.5145 5.5145 5.7749 5.7749 6.2735 6.2735 6.3333 6.3333 6.5048 6.5048 6.6542 6.6542 6.7378 6.7378 6.9598 6.9598 7.0902 7.0902 7.1917 7.1917 7.2901 7.2901 7.3546 7.3546 7.6740 7.6740 7.9633 7.9633 8.5437 8.5437 8.8550 8.8550 9.2157 9.2157 9.9518 9.9518 10.8823 10.8823 11.5153 11.5153 11.7716 11.7716 12.2960 12.2960 13.2181 13.2181 13.3764 13.3764 13.5817 13.5817 13.9273 13.9273 14.3316 14.3316 14.4547 14.4547 15.0515 15.0515 15.0987 15.0987 15.4786 15.4786 15.8558 15.8562 16.0539 16.0556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1416 ( 7055 PWs) bands (ev): -23.8868 -23.8868 -23.8867 -23.8867 -6.7252 -6.7252 -6.7231 -6.7231 -5.6173 -5.6173 -5.6117 -5.6117 -5.5680 -5.5680 -5.5674 -5.5674 -3.7318 -3.7318 -3.7138 -3.7138 -3.6902 -3.6902 -3.6870 -3.6870 -3.5961 -3.5961 -3.5947 -3.5947 -3.5914 -3.5914 -3.5884 -3.5884 -3.2955 -3.2955 -3.2857 -3.2857 -3.2409 -3.2409 -3.2183 -3.2183 -3.2050 -3.2050 -3.1920 -3.1920 -3.1503 -3.1503 -3.1468 -3.1468 -3.1417 -3.1417 -3.1371 -3.1371 -3.1349 -3.1349 -3.1205 -3.1205 2.0883 2.0883 2.4331 2.4331 3.7200 3.7200 4.5826 4.5826 5.2253 5.2253 5.3025 5.3025 5.3719 5.3719 5.4585 5.4585 5.5121 5.5121 5.5310 5.5310 5.8778 5.8778 6.2806 6.2806 6.3394 6.3394 6.5462 6.5462 6.6389 6.6389 6.6995 6.6995 6.9548 6.9548 7.0929 7.0929 7.1610 7.1610 7.2998 7.2998 7.4357 7.4357 7.6460 7.6460 7.9607 7.9607 8.1271 8.1271 8.8530 8.8530 9.2517 9.2517 10.6366 10.6366 10.9544 10.9544 11.3567 11.3567 12.0089 12.0089 12.2562 12.2562 12.4342 12.4342 13.1876 13.1876 13.4724 13.4724 13.8643 13.8643 14.4300 14.4300 14.7754 14.7754 14.8778 14.8778 15.1277 15.1277 15.5824 15.5824 15.6723 15.6723 16.0847 16.0847 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 0.6823 0.6823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7056 PWs) bands (ev): -23.8852 -23.8852 -23.8851 -23.8851 -6.7365 -6.7365 -6.7353 -6.7353 -5.6370 -5.6370 -5.6349 -5.6349 -5.5766 -5.5766 -5.5756 -5.5756 -3.7181 -3.7181 -3.7114 -3.7114 -3.6888 -3.6888 -3.6867 -3.6867 -3.5985 -3.5985 -3.5962 -3.5962 -3.5907 -3.5907 -3.5897 -3.5897 -3.2765 -3.2765 -3.2678 -3.2678 -3.2424 -3.2424 -3.2322 -3.2322 -3.2271 -3.2271 -3.2162 -3.2162 -3.1516 -3.1516 -3.1497 -3.1497 -3.1422 -3.1422 -3.1400 -3.1400 -3.1298 -3.1298 -3.1244 -3.1244 2.7941 2.7941 3.2830 3.2830 3.5940 3.5940 3.9896 3.9896 5.3211 5.3211 5.3778 5.3778 5.5294 5.5294 5.5827 5.5827 5.6467 5.6467 5.7488 5.7488 6.0655 6.0655 6.1042 6.1042 6.4848 6.4848 6.5700 6.5700 6.6799 6.6799 6.7673 6.7673 6.8595 6.8595 7.0163 7.0163 7.1847 7.1847 7.2181 7.2181 7.2278 7.2278 7.3665 7.3665 7.4498 7.4498 7.4958 7.4958 7.8583 7.8583 8.6512 8.6512 10.3728 10.3728 11.0496 11.0496 11.4881 11.4881 11.7640 11.7640 12.2597 12.2597 12.5501 12.5501 12.8591 12.8591 13.1444 13.1444 14.0502 14.0502 14.2057 14.2057 14.4077 14.4077 14.8056 14.8056 15.3063 15.3063 15.9088 15.9088 16.0348 16.0349 16.1043 16.1044 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1416 ( 7055 PWs) bands (ev): -23.8851 -23.8851 -23.8851 -23.8851 -6.7363 -6.7363 -6.7355 -6.7355 -5.6366 -5.6366 -5.6355 -5.6355 -5.5763 -5.5763 -5.5757 -5.5757 -3.7181 -3.7181 -3.7113 -3.7113 -3.6888 -3.6888 -3.6867 -3.6867 -3.5985 -3.5985 -3.5962 -3.5962 -3.5907 -3.5907 -3.5897 -3.5897 -3.2765 -3.2765 -3.2678 -3.2678 -3.2425 -3.2425 -3.2322 -3.2322 -3.2271 -3.2271 -3.2162 -3.2162 -3.1516 -3.1516 -3.1498 -3.1498 -3.1422 -3.1422 -3.1401 -3.1401 -3.1297 -3.1297 -3.1244 -3.1244 2.8693 2.8693 3.1395 3.1395 3.7029 3.7029 3.9427 3.9427 5.3105 5.3105 5.3538 5.3538 5.5301 5.5301 5.6181 5.6181 5.6800 5.6800 5.7388 5.7388 5.9362 5.9362 6.1079 6.1079 6.4748 6.4748 6.6044 6.6044 6.6766 6.6766 6.7712 6.7712 6.9218 6.9218 7.0027 7.0027 7.1244 7.1244 7.1914 7.1914 7.2698 7.2698 7.3985 7.3985 7.4474 7.4474 7.4820 7.4820 8.1230 8.1230 8.8231 8.8231 9.7479 9.7479 10.6207 10.6207 11.4555 11.4555 12.0188 12.0188 12.3661 12.3661 12.9569 12.9569 13.4208 13.4208 13.6038 13.6038 13.9002 13.9002 14.3439 14.3439 14.4648 14.4648 14.5461 14.5461 14.7909 14.7909 15.1272 15.1272 15.5426 15.5426 15.8236 15.8236 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7051 PWs) bands (ev): -23.8859 -23.8859 -23.8857 -23.8857 -6.7315 -6.7315 -6.7287 -6.7287 -5.6180 -5.6180 -5.6092 -5.6092 -5.5869 -5.5869 -5.5852 -5.5852 -3.7287 -3.7287 -3.7130 -3.7130 -3.6900 -3.6900 -3.6866 -3.6866 -3.5966 -3.5966 -3.5949 -3.5949 -3.5923 -3.5923 -3.5893 -3.5893 -3.2909 -3.2909 -3.2827 -3.2827 -3.2378 -3.2378 -3.2259 -3.2259 -3.2156 -3.2156 -3.1937 -3.1937 -3.1514 -3.1514 -3.1477 -3.1477 -3.1426 -3.1426 -3.1368 -3.1368 -3.1341 -3.1341 -3.1226 -3.1226 2.2653 2.2653 2.8716 2.8716 3.7234 3.7234 4.5450 4.5450 5.2018 5.2018 5.2888 5.2888 5.4453 5.4453 5.4811 5.4811 5.5612 5.5612 5.6392 5.6392 5.9239 5.9239 6.2867 6.2867 6.3519 6.3519 6.5035 6.5035 6.6783 6.6783 6.8027 6.8027 6.9637 6.9637 7.0485 7.0485 7.1327 7.1327 7.2205 7.2205 7.3168 7.3168 7.3769 7.3769 7.7559 7.7559 8.6120 8.6120 9.0972 9.0972 9.1915 9.1915 9.4910 9.4910 9.6816 9.6816 11.0772 11.0772 11.5637 11.5637 11.9617 11.9617 12.9333 12.9333 13.2414 13.2414 13.4204 13.4204 13.8133 13.8133 14.5502 14.5502 14.5961 14.5961 14.8470 14.8470 15.5439 15.5439 15.7861 15.7861 15.8720 15.8721 15.9218 15.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416 ( 7065 PWs) bands (ev): -23.8858 -23.8858 -23.8857 -23.8857 -6.7308 -6.7308 -6.7294 -6.7294 -5.6160 -5.6160 -5.6115 -5.6115 -5.5864 -5.5864 -5.5855 -5.5855 -3.7287 -3.7287 -3.7130 -3.7130 -3.6900 -3.6900 -3.6867 -3.6867 -3.5966 -3.5966 -3.5949 -3.5949 -3.5924 -3.5924 -3.5893 -3.5893 -3.2909 -3.2909 -3.2827 -3.2827 -3.2378 -3.2378 -3.2259 -3.2259 -3.2156 -3.2156 -3.1937 -3.1937 -3.1514 -3.1514 -3.1476 -3.1476 -3.1426 -3.1426 -3.1368 -3.1368 -3.1341 -3.1341 -3.1226 -3.1226 2.3682 2.3682 2.6942 2.6942 3.8085 3.8085 4.5461 4.5461 5.1995 5.1995 5.2459 5.2459 5.4441 5.4441 5.5160 5.5160 5.5746 5.5746 5.6225 5.6225 5.9404 5.9404 6.3092 6.3092 6.3465 6.3465 6.5481 6.5481 6.6673 6.6673 6.7603 6.7603 6.9745 6.9745 7.0219 7.0219 7.1387 7.1387 7.2115 7.2115 7.2968 7.2968 7.4494 7.4494 7.7497 7.7497 8.2048 8.2048 9.1089 9.1089 9.4883 9.4883 9.6073 9.6073 10.0184 10.0184 10.7207 10.7207 11.7694 11.7694 12.0839 12.0839 12.4695 12.4695 12.6538 12.6538 13.5115 13.5115 13.8008 13.8008 14.6802 14.6802 14.9076 14.9076 15.2321 15.2321 15.5813 15.5813 15.7642 15.7642 15.8360 15.8360 15.9488 15.9489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7066 PWs) bands (ev): -23.8842 -23.8842 -23.8842 -23.8842 -6.7410 -6.7410 -6.7399 -6.7399 -5.6320 -5.6320 -5.6305 -5.6305 -5.5958 -5.5958 -5.5946 -5.5946 -3.7210 -3.7210 -3.7140 -3.7140 -3.6890 -3.6890 -3.6871 -3.6871 -3.6000 -3.6000 -3.5949 -3.5949 -3.5923 -3.5923 -3.5901 -3.5901 -3.2795 -3.2795 -3.2738 -3.2738 -3.2464 -3.2464 -3.2404 -3.2404 -3.2182 -3.2182 -3.2034 -3.2034 -3.1534 -3.1534 -3.1501 -3.1501 -3.1422 -3.1422 -3.1386 -3.1386 -3.1312 -3.1312 -3.1256 -3.1256 3.0235 3.0235 3.4755 3.4755 3.7102 3.7102 4.1241 4.1241 5.2343 5.2343 5.3167 5.3167 5.4757 5.4757 5.5288 5.5288 5.7123 5.7123 5.8008 5.8008 6.0078 6.0078 6.1243 6.1243 6.4098 6.4098 6.5355 6.5355 6.6788 6.6788 6.7465 6.7465 6.9941 6.9941 7.0769 7.0769 7.1831 7.1831 7.2612 7.2612 7.2780 7.2780 7.3918 7.3918 7.5599 7.5599 7.9152 7.9152 8.0653 8.0653 8.6557 8.6557 9.6239 9.6239 10.4042 10.4042 10.6906 10.6906 11.1091 11.1091 11.4406 11.4406 11.6661 11.6661 12.1096 12.1096 12.3592 12.3592 14.7553 14.7553 14.8801 14.8801 15.2797 15.2797 15.3510 15.3510 15.5704 15.5704 15.9049 15.9049 16.0365 16.0365 16.5469 16.5469 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416 ( 7057 PWs) bands (ev): -23.8842 -23.8842 -23.8842 -23.8842 -6.7409 -6.7409 -6.7401 -6.7401 -5.6318 -5.6318 -5.6308 -5.6308 -5.5956 -5.5956 -5.5947 -5.5947 -3.7210 -3.7210 -3.7140 -3.7140 -3.6889 -3.6889 -3.6871 -3.6871 -3.6000 -3.6000 -3.5949 -3.5949 -3.5922 -3.5922 -3.5901 -3.5901 -3.2794 -3.2794 -3.2738 -3.2738 -3.2463 -3.2463 -3.2404 -3.2404 -3.2182 -3.2182 -3.2034 -3.2034 -3.1533 -3.1533 -3.1501 -3.1501 -3.1422 -3.1422 -3.1386 -3.1386 -3.1312 -3.1312 -3.1256 -3.1256 3.0912 3.0912 3.3271 3.3271 3.8249 3.8249 4.0986 4.0986 5.2151 5.2151 5.3051 5.3051 5.4768 5.4768 5.5483 5.5483 5.7004 5.7004 5.8161 5.8161 5.9715 5.9715 6.0846 6.0846 6.4316 6.4316 6.5379 6.5379 6.6594 6.6594 6.7848 6.7848 7.0143 7.0143 7.0903 7.0903 7.1668 7.1668 7.2140 7.2140 7.2662 7.2662 7.4001 7.4001 7.5371 7.5371 7.8740 7.8740 8.2500 8.2500 8.8509 8.8509 9.5538 9.5538 10.2220 10.2220 10.4865 10.4865 11.0319 11.0319 11.3723 11.3723 11.8581 11.8581 12.1767 12.1767 12.6040 12.6040 14.4529 14.4529 14.9158 14.9158 15.0252 15.0252 15.4984 15.4984 15.7945 15.7945 16.0041 16.0041 16.1829 16.1829 16.3956 16.3956 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 0.4060 0.4060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7100 PWs) bands (ev): -23.8827 -23.8827 -23.8827 -23.8827 -6.7489 -6.7489 -6.7482 -6.7482 -5.6307 -5.6307 -5.6295 -5.6295 -5.6194 -5.6194 -5.6175 -5.6175 -3.7234 -3.7234 -3.7198 -3.7198 -3.6896 -3.6896 -3.6885 -3.6885 -3.6002 -3.6002 -3.5973 -3.5973 -3.5919 -3.5919 -3.5913 -3.5913 -3.2836 -3.2836 -3.2812 -3.2812 -3.2504 -3.2504 -3.2478 -3.2478 -3.2019 -3.2019 -3.1954 -3.1954 -3.1544 -3.1544 -3.1528 -3.1528 -3.1410 -3.1410 -3.1391 -3.1391 -3.1313 -3.1313 -3.1279 -3.1279 3.5558 3.5558 3.8310 3.8310 3.9296 3.9296 4.2496 4.2496 5.0481 5.0481 5.1835 5.1835 5.3315 5.3315 5.4301 5.4301 5.8339 5.8339 5.9682 5.9682 6.0793 6.0793 6.2893 6.2893 6.3043 6.3043 6.4699 6.4699 6.6072 6.6072 6.7787 6.7787 7.1356 7.1356 7.2047 7.2047 7.2843 7.2843 7.3450 7.3450 7.4466 7.4466 7.5754 7.5754 7.6751 7.6751 8.0237 8.0237 8.1940 8.1940 8.4066 8.4066 9.3132 9.3132 9.4191 9.4191 9.7462 9.7462 10.4635 10.4635 10.6012 10.6012 10.9043 10.9043 11.1332 11.1332 11.2094 11.2094 15.1823 15.1823 15.4074 15.4074 15.7223 15.7223 15.8787 15.8787 16.2377 16.2377 16.3017 16.3017 16.6659 16.6661 16.8931 16.8931 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 0.0000 0.0000 0.0000 0.0000 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 0.1416 ( 7094 PWs) bands (ev): -23.8827 -23.8827 -23.8827 -23.8827 -6.7489 -6.7489 -6.7483 -6.7483 -5.6303 -5.6303 -5.6296 -5.6296 -5.6193 -5.6193 -5.6180 -5.6180 -3.7234 -3.7234 -3.7198 -3.7198 -3.6896 -3.6896 -3.6886 -3.6886 -3.6001 -3.6001 -3.5973 -3.5973 -3.5919 -3.5919 -3.5912 -3.5912 -3.2836 -3.2836 -3.2812 -3.2812 -3.2504 -3.2504 -3.2478 -3.2478 -3.2019 -3.2019 -3.1954 -3.1954 -3.1543 -3.1543 -3.1527 -3.1527 -3.1409 -3.1409 -3.1389 -3.1389 -3.1313 -3.1313 -3.1280 -3.1280 3.5951 3.5951 3.7137 3.7137 4.0224 4.0224 4.2604 4.2604 5.0136 5.0136 5.1577 5.1577 5.3592 5.3592 5.4542 5.4542 5.8323 5.8323 5.9722 5.9722 6.0820 6.0820 6.2457 6.2457 6.3095 6.3095 6.4931 6.4931 6.5976 6.5976 6.7842 6.7842 7.1066 7.1066 7.1405 7.1405 7.3185 7.3185 7.3487 7.3487 7.4610 7.4610 7.5928 7.5928 7.6705 7.6705 7.8723 7.8723 8.1577 8.1577 8.5889 8.5889 9.3630 9.3630 9.5032 9.5032 9.7961 9.7961 10.3638 10.3638 10.5983 10.5983 10.9269 10.9269 11.1296 11.1296 11.2583 11.2583 14.7215 14.7215 14.8975 14.8975 15.5769 15.5769 16.0220 16.0220 16.3242 16.3242 16.4437 16.4437 16.7992 16.7992 16.8793 16.8793 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 11.3671 ev ! total energy = -1165.27419735 Ry Harris-Foulkes estimate = -1165.27419735 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -446.61704654 Ry hartree contribution = 336.58165420 Ry xc contribution = -338.03780111 Ry ewald contribution = -717.20057300 Ry smearing contrib. (-TS) = -0.00043089 Ry convergence has been achieved in 13 iterations Writing output data file SrxGaAux2.save init_run : 2.80s CPU 3.02s WALL ( 1 calls) electrons : 101.20s CPU 106.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.04s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 84.69s CPU 85.68s WALL ( 14 calls) sum_band : 12.89s CPU 14.99s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.13s WALL ( 14 calls) newd : 3.58s CPU 5.78s WALL ( 14 calls) mix_rho : 0.08s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 348 calls) cegterg : 80.52s CPU 81.40s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.19s CPU 2.19s WALL ( 168 calls) addusdens : 2.59s CPU 4.57s WALL ( 14 calls) Called by *egterg: h_psi : 39.55s CPU 39.91s WALL ( 792 calls) s_psi : 7.32s CPU 7.26s WALL ( 792 calls) g_psi : 0.10s CPU 0.09s WALL ( 612 calls) cdiaghg : 24.92s CPU 25.35s WALL ( 768 calls) cegterg:over : 3.94s CPU 3.90s WALL ( 612 calls) cegterg:upda : 2.98s CPU 3.01s WALL ( 612 calls) cegterg:last : 1.14s CPU 1.12s WALL ( 168 calls) cdiaghg:chol : 1.56s CPU 1.64s WALL ( 768 calls) cdiaghg:inve : 1.19s CPU 1.23s WALL ( 768 calls) cdiaghg:para : 2.04s CPU 2.20s WALL ( 1536 calls) Called by h_psi: h_psi:vloc : 27.73s CPU 28.14s WALL ( 792 calls) h_psi:vnl : 11.68s CPU 11.62s WALL ( 792 calls) add_vuspsi : 6.42s CPU 6.39s WALL ( 792 calls) General routines calbec : 7.21s CPU 7.19s WALL ( 960 calls) fft : 0.38s CPU 0.38s WALL ( 428 calls) ffts : 0.01s CPU 0.02s WALL ( 112 calls) fftw : 29.62s CPU 30.14s WALL ( 292960 calls) interpolate : 0.10s CPU 0.10s WALL ( 112 calls) Parallel routines fft_scatter : 11.62s CPU 11.75s WALL ( 293500 calls) PWSCF : 1m48.67s CPU 1m55.81s WALL This run was terminated on: 19:45:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=