Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:50 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 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 66 26 7 5796 1432 215 Max 67 27 8 5811 1467 224 Sum 2409 949 277 209009 52141 7951 bravais-lattice index = 14 lattice parameter (alat) = 8.4612 a.u. unit-cell volume = 1418.1163 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 42.0000 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)= 8.461248 celldm(2)= 1.000000 celldm(3)= 2.341039 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 2.341039 ) 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 0.427161 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Al 3.00 26.98150 Al( 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 0.1423869), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1423869), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1423869), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1423869), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1423869), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1423869), 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: 209009 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 52141 G-vectors FFT dimensions: ( 36, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 374, 92) NL pseudopotentials 0.97 Mb ( 187, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5805) G-vector shells 0.02 Mb ( 2792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 374, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.95 Mb ( 340, 2, 92) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 75.97531, renormalised to 76.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 11.3 secs total energy = -500.74301598 Ry Harris-Foulkes estimate = -501.65793274 Ry estimated scf accuracy < 1.18868975 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 4.5 total cpu time spent up to now is 17.1 secs total energy = -500.08889194 Ry Harris-Foulkes estimate = -502.50331796 Ry estimated scf accuracy < 7.97276370 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 5.2 total cpu time spent up to now is 23.1 secs total energy = -500.94787286 Ry Harris-Foulkes estimate = -502.02164309 Ry estimated scf accuracy < 5.46702354 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 3.8 total cpu time spent up to now is 27.5 secs total energy = -501.42141875 Ry Harris-Foulkes estimate = -501.42856614 Ry estimated scf accuracy < 0.02724291 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 6.4 total cpu time spent up to now is 34.7 secs total energy = -501.43885504 Ry Harris-Foulkes estimate = -501.44144420 Ry estimated scf accuracy < 0.00729330 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-06, avg # of iterations = 4.5 total cpu time spent up to now is 38.9 secs total energy = -501.43879179 Ry Harris-Foulkes estimate = -501.43952869 Ry estimated scf accuracy < 0.00238367 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 43.9 secs total energy = -501.43921205 Ry Harris-Foulkes estimate = -501.43931802 Ry estimated scf accuracy < 0.00054128 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-07, avg # of iterations = 4.0 total cpu time spent up to now is 48.6 secs total energy = -501.43930398 Ry Harris-Foulkes estimate = -501.43933319 Ry estimated scf accuracy < 0.00008000 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 53.5 secs total energy = -501.43932206 Ry Harris-Foulkes estimate = -501.43932503 Ry estimated scf accuracy < 0.00000765 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.2 total cpu time spent up to now is 58.1 secs total energy = -501.43932333 Ry Harris-Foulkes estimate = -501.43932385 Ry estimated scf accuracy < 0.00000168 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.1 total cpu time spent up to now is 61.8 secs total energy = -501.43932346 Ry Harris-Foulkes estimate = -501.43932354 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.0 total cpu time spent up to now is 67.6 secs total energy = -501.43932356 Ry Harris-Foulkes estimate = -501.43932358 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6553 PWs) bands (ev): -24.7104 -24.7104 -24.7101 -24.7101 -7.5618 -7.5618 -7.5552 -7.5552 -6.4665 -6.4665 -6.4479 -6.4479 -6.3917 -6.3917 -6.3911 -6.3911 1.1198 1.1198 1.8661 1.8661 2.9705 2.9705 3.8630 3.8630 3.9635 3.9635 4.0319 4.0319 4.0896 4.0896 4.1029 4.1029 4.1720 4.1720 4.3035 4.3035 4.4396 4.4396 5.0222 5.0222 5.1945 5.1945 5.3893 5.3893 5.3975 5.3975 5.4493 5.4493 5.6284 5.6284 5.9528 5.9528 5.9565 5.9565 5.9757 5.9757 6.0868 6.0868 6.6340 6.6340 7.2061 7.2061 7.9602 7.9602 8.1311 8.1311 9.2511 9.2511 9.4536 9.4536 9.9644 9.9644 9.9757 9.9757 10.4612 10.4612 11.5149 11.5149 11.6253 11.6253 11.9372 11.9372 12.3938 12.3938 12.9197 12.9197 13.0614 13.0614 13.7730 13.7730 13.8261 13.8261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1424 ( 6541 PWs) bands (ev): -24.7103 -24.7103 -24.7102 -24.7102 -7.5602 -7.5602 -7.5568 -7.5568 -6.4619 -6.4619 -6.4526 -6.4526 -6.3920 -6.3920 -6.3907 -6.3907 1.2653 1.2653 1.6249 1.6249 3.0383 3.0383 3.8662 3.8662 3.9674 3.9674 4.0321 4.0321 4.0807 4.0807 4.0819 4.0819 4.1563 4.1563 4.1747 4.1747 4.8214 4.8214 5.0683 5.0683 5.2093 5.2093 5.3217 5.3217 5.3879 5.3879 5.4561 5.4561 5.6151 5.6151 5.9337 5.9337 6.0140 6.0140 6.0692 6.0692 6.0795 6.0795 6.6386 6.6386 6.7234 6.7234 7.2563 7.2563 9.2551 9.2551 9.3438 9.3438 9.7501 9.7501 9.9200 9.9200 9.9407 9.9407 10.4646 10.4646 11.2998 11.2998 11.3918 11.3918 12.0443 12.0443 12.1845 12.1845 12.6227 12.6227 13.1646 13.1646 13.5906 13.5907 13.9664 13.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6499 PWs) bands (ev): -24.7093 -24.7093 -24.7091 -24.7091 -7.5680 -7.5680 -7.5627 -7.5627 -6.4692 -6.4692 -6.4551 -6.4551 -6.4068 -6.4068 -6.4060 -6.4060 1.4522 1.4522 2.1232 2.1232 3.0960 3.0960 3.7435 3.7435 3.9974 3.9974 4.1008 4.1008 4.1054 4.1054 4.1704 4.1704 4.2431 4.2431 4.3419 4.3419 4.6595 4.6595 5.0745 5.0745 5.1923 5.1923 5.2793 5.2793 5.4175 5.4175 5.5344 5.5344 5.6666 5.6666 5.8336 5.8336 5.9079 5.9079 6.0120 6.0120 6.0903 6.0903 6.3840 6.3840 6.7298 6.7298 7.4296 7.4296 7.6700 7.6700 8.2660 8.2660 9.1620 9.1620 9.8437 9.8437 10.3544 10.3544 10.5421 10.5421 11.6473 11.6473 11.9049 11.9049 12.2445 12.2445 12.3189 12.3189 12.9673 12.9673 13.3024 13.3024 13.5013 13.5013 13.8404 13.8404 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1424 ( 6515 PWs) bands (ev): -24.7093 -24.7093 -24.7091 -24.7091 -7.5669 -7.5669 -7.5639 -7.5639 -6.4659 -6.4659 -6.4586 -6.4586 -6.4070 -6.4070 -6.4057 -6.4057 1.5849 1.5849 1.9082 1.9082 3.1636 3.1636 3.7363 3.7363 3.9964 3.9964 4.0724 4.0724 4.1046 4.1046 4.1689 4.1689 4.2553 4.2553 4.3097 4.3097 4.8216 4.8216 5.0873 5.0873 5.1630 5.1630 5.3241 5.3241 5.4195 5.4195 5.5056 5.5056 5.6551 5.6551 5.8553 5.8553 5.8736 5.8736 6.0408 6.0408 6.1531 6.1531 6.3538 6.3538 6.7289 6.7289 7.0653 7.0653 7.6500 7.6500 8.2816 8.2816 9.6445 9.6445 9.9120 9.9120 10.2527 10.2527 10.9554 10.9554 11.2035 11.2035 11.8474 11.8474 12.0649 12.0649 12.3009 12.3009 12.5745 12.5745 13.1826 13.1826 13.6605 13.6605 13.9467 13.9468 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 0.8547 0.8547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6520 PWs) bands (ev): -24.7075 -24.7075 -24.7075 -24.7075 -7.5783 -7.5783 -7.5764 -7.5764 -6.4852 -6.4852 -6.4813 -6.4813 -6.4165 -6.4165 -6.4148 -6.4148 2.3066 2.3066 2.7950 2.7950 3.1042 3.1042 3.4099 3.4099 4.0611 4.0611 4.1073 4.1073 4.2807 4.2807 4.3300 4.3300 4.3972 4.3972 4.4494 4.4494 4.8209 4.8209 4.9085 4.9085 5.2742 5.2742 5.3525 5.3525 5.4295 5.4295 5.5461 5.5461 5.6585 5.6585 5.7651 5.7651 5.8662 5.8662 5.9478 5.9478 5.9541 5.9541 6.0721 6.0721 6.1501 6.1501 6.1952 6.1952 6.7710 6.7710 7.6824 7.6824 9.5879 9.5879 9.9200 9.9200 10.3654 10.3654 10.7714 10.7714 11.0329 11.0329 11.3363 11.3363 11.7497 11.7497 12.5937 12.5937 13.0765 13.0765 13.2692 13.2692 13.4469 13.4469 13.7941 13.7941 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 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 k = 0.0000 0.4000 0.1424 ( 6522 PWs) bands (ev): -24.7075 -24.7075 -24.7075 -24.7075 -7.5780 -7.5780 -7.5767 -7.5767 -6.4846 -6.4846 -6.4821 -6.4821 -6.4161 -6.4161 -6.4150 -6.4150 2.3912 2.3912 2.6508 2.6508 3.2088 3.2088 3.3637 3.3637 4.0537 4.0537 4.0895 4.0895 4.2803 4.2803 4.3524 4.3524 4.4256 4.4256 4.4498 4.4498 4.7193 4.7193 4.8914 4.8914 5.2639 5.2639 5.3694 5.3694 5.4367 5.4367 5.5548 5.5548 5.6961 5.6961 5.7537 5.7537 5.8268 5.8268 5.9032 5.9032 5.9734 5.9734 6.0965 6.0965 6.1316 6.1316 6.1728 6.1728 7.1321 7.1321 7.8950 7.8950 8.6964 8.6964 9.6955 9.6955 10.2940 10.2940 10.8939 10.8939 11.3187 11.3187 11.8983 11.8983 12.3008 12.3008 12.6067 12.6067 13.0048 13.0048 13.2588 13.2588 13.4440 13.4440 13.7712 13.7713 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 0.2213 0.2213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6522 PWs) bands (ev): -24.7083 -24.7083 -24.7081 -24.7081 -7.5733 -7.5733 -7.5695 -7.5695 -6.4669 -6.4669 -6.4555 -6.4555 -6.4257 -6.4257 -6.4251 -6.4251 1.7541 1.7541 2.3592 2.3592 3.2113 3.2113 3.7377 3.7377 3.9951 3.9951 4.0644 4.0644 4.1554 4.1554 4.2081 4.2081 4.2980 4.2980 4.4017 4.4017 4.7809 4.7809 5.1052 5.1052 5.1553 5.1553 5.3152 5.3152 5.4348 5.4348 5.5926 5.5926 5.6855 5.6855 5.7838 5.7838 5.8547 5.8547 5.9228 5.9228 6.0421 6.0421 6.0819 6.0819 6.4666 6.4666 7.5118 7.5118 8.2179 8.2179 8.2797 8.2797 8.5496 8.5496 8.5718 8.5718 9.9469 9.9469 10.3476 10.3476 10.7526 10.7526 11.7322 11.7322 12.0789 12.0789 12.6941 12.6941 13.1978 13.1978 13.3928 13.3928 13.6084 13.6084 13.8096 13.8096 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 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 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 0.1424 ( 6521 PWs) bands (ev): -24.7082 -24.7082 -24.7081 -24.7081 -7.5724 -7.5724 -7.5704 -7.5704 -6.4642 -6.4642 -6.4585 -6.4585 -6.4257 -6.4257 -6.4247 -6.4247 1.8730 1.8730 2.1676 2.1676 3.2815 3.2815 3.7406 3.7406 3.9844 3.9844 4.0251 4.0251 4.1683 4.1683 4.2267 4.2267 4.3170 4.3170 4.3754 4.3754 4.8401 4.8401 5.0990 5.0990 5.1484 5.1484 5.3816 5.3816 5.4287 5.4287 5.5386 5.5386 5.6960 5.6960 5.7890 5.7890 5.8321 5.8321 5.9132 5.9132 6.0417 6.0417 6.1293 6.1293 6.4638 6.4638 7.2456 7.2456 8.2547 8.2547 8.3793 8.3793 8.4591 8.4591 8.9304 8.9304 9.7178 9.7178 10.6292 10.6292 11.1040 11.1040 11.3245 11.3245 11.4876 11.4876 12.4600 12.4600 13.3945 13.3945 13.6437 13.6437 13.7269 13.7269 14.0606 14.0606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6528 PWs) bands (ev): -24.7065 -24.7065 -24.7065 -24.7065 -7.5830 -7.5830 -7.5811 -7.5811 -6.4786 -6.4786 -6.4760 -6.4760 -6.4379 -6.4379 -6.4353 -6.4353 2.5240 2.5240 2.9574 2.9574 3.2245 3.2245 3.5049 3.5049 4.0253 4.0253 4.0698 4.0698 4.1888 4.1888 4.2630 4.2630 4.4090 4.4090 4.5727 4.5727 4.7883 4.7883 4.8954 4.8954 5.2072 5.2072 5.3395 5.3395 5.4598 5.4598 5.5013 5.5013 5.7196 5.7196 5.7765 5.7765 5.8852 5.8852 5.9662 5.9662 5.9950 5.9950 6.1025 6.1025 6.2734 6.2734 6.7452 6.7452 7.0586 7.0586 7.7143 7.7143 8.7410 8.7410 9.4279 9.4279 9.6770 9.6770 10.0157 10.0157 10.3016 10.3016 10.6627 10.6627 10.9729 10.9729 11.3382 11.3382 13.6972 13.6972 14.0202 14.0203 14.2873 14.2873 14.3860 14.3860 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 0.1394 0.1394 0.0000 0.0000 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 0.1424 ( 6521 PWs) bands (ev): -24.7065 -24.7065 -24.7065 -24.7065 -7.5828 -7.5828 -7.5812 -7.5812 -6.4782 -6.4782 -6.4767 -6.4767 -6.4376 -6.4376 -6.4354 -6.4354 2.5954 2.5954 2.8220 2.8220 3.3274 3.3274 3.4849 3.4849 3.9962 3.9962 4.0643 4.0643 4.1936 4.1936 4.2795 4.2795 4.4153 4.4153 4.5857 4.5857 4.7348 4.7348 4.8608 4.8608 5.2230 5.2230 5.3344 5.3344 5.4330 5.4330 5.5605 5.5605 5.7278 5.7278 5.7871 5.7871 5.8739 5.8739 5.9315 5.9315 5.9801 5.9801 6.1113 6.1113 6.2509 6.2509 6.6819 6.6819 7.3048 7.3048 7.8872 7.8872 8.5764 8.5764 9.1941 9.1941 9.5452 9.5452 10.0056 10.0056 10.2863 10.2863 10.7619 10.7619 11.0911 11.0911 11.5619 11.5619 13.3573 13.3573 13.9077 13.9077 14.3485 14.3485 14.4863 14.4863 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 0.3336 0.3336 0.0000 0.0000 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 ( 6512 PWs) bands (ev): -24.7050 -24.7050 -24.7049 -24.7049 -7.5910 -7.5910 -7.5897 -7.5897 -6.4726 -6.4726 -6.4715 -6.4715 -6.4661 -6.4661 -6.4632 -6.4632 3.0329 3.0329 3.2922 3.2922 3.3797 3.3797 3.5567 3.5567 3.8343 3.8343 3.9160 3.9160 4.0762 4.0762 4.1657 4.1657 4.5790 4.5790 4.8019 4.8019 4.8886 4.8886 5.0470 5.0470 5.1239 5.1239 5.2930 5.2930 5.4150 5.4150 5.5539 5.5539 5.8397 5.8397 5.8558 5.8558 5.9921 5.9921 6.0248 6.0248 6.2206 6.2206 6.3335 6.3335 6.3774 6.3774 7.1020 7.1020 7.2666 7.2666 7.4549 7.4549 8.1880 8.1880 8.3127 8.3127 8.8066 8.8066 9.3882 9.3882 9.5223 9.5223 9.8967 9.8967 10.0726 10.0726 10.1849 10.1849 13.8710 13.8710 14.3141 14.3141 14.4313 14.4313 14.8287 14.8287 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1424 ( 6514 PWs) bands (ev): -24.7049 -24.7049 -24.7049 -24.7049 -7.5910 -7.5910 -7.5897 -7.5897 -6.4727 -6.4727 -6.4713 -6.4713 -6.4656 -6.4656 -6.4638 -6.4638 3.0598 3.0598 3.1860 3.1860 3.4667 3.4667 3.5945 3.5945 3.7929 3.7929 3.8816 3.8816 4.1096 4.1096 4.1976 4.1976 4.5894 4.5894 4.8176 4.8176 4.8579 4.8579 5.0401 5.0401 5.0874 5.0874 5.3220 5.3220 5.4033 5.4033 5.5848 5.5848 5.8079 5.8079 5.8156 5.8156 5.9947 5.9947 6.0283 6.0283 6.2291 6.2291 6.3474 6.3474 6.3867 6.3867 6.8682 6.8682 7.2387 7.2387 7.6614 7.6614 8.1852 8.1852 8.4685 8.4685 8.8121 8.8121 9.3553 9.3553 9.5344 9.5344 9.8738 9.8738 10.1109 10.1109 10.2171 10.2171 13.5735 13.5735 13.7446 13.7446 14.4972 14.4972 14.9307 14.9307 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 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2769 ev ! total energy = -501.43932357 Ry Harris-Foulkes estimate = -501.43932357 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -50.08870077 Ry hartree contribution = 80.91852718 Ry xc contribution = -174.20081301 Ry ewald contribution = -358.06775571 Ry smearing contrib. (-TS) = -0.00058125 Ry convergence has been achieved in 13 iterations Writing output data file SrxAlAux2.save init_run : 2.30s CPU 2.50s WALL ( 1 calls) electrons : 61.45s CPU 65.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.38s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 48.73s CPU 49.30s WALL ( 13 calls) sum_band : 9.12s CPU 10.98s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.13s WALL ( 14 calls) newd : 3.55s CPU 5.71s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 324 calls) cegterg : 45.29s CPU 45.75s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.79s WALL ( 156 calls) addusdens : 2.40s CPU 4.23s WALL ( 13 calls) Called by *egterg: h_psi : 25.16s CPU 25.52s WALL ( 823 calls) s_psi : 3.43s CPU 3.43s WALL ( 823 calls) g_psi : 0.06s CPU 0.06s WALL ( 655 calls) cdiaghg : 12.46s CPU 12.70s WALL ( 811 calls) cegterg:over : 1.97s CPU 1.91s WALL ( 655 calls) cegterg:upda : 1.67s CPU 1.62s WALL ( 655 calls) cegterg:last : 0.58s CPU 0.58s WALL ( 164 calls) cdiaghg:chol : 0.70s CPU 0.76s WALL ( 811 calls) cdiaghg:inve : 0.50s CPU 0.56s WALL ( 811 calls) cdiaghg:para : 1.03s CPU 1.00s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 18.02s CPU 18.28s WALL ( 823 calls) h_psi:vnl : 7.07s CPU 7.16s WALL ( 823 calls) add_vuspsi : 3.94s CPU 3.92s WALL ( 823 calls) General routines calbec : 4.21s CPU 4.34s WALL ( 979 calls) fft : 0.36s CPU 0.35s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 19.03s CPU 19.33s WALL ( 196572 calls) interpolate : 0.10s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 7.60s CPU 7.49s WALL ( 197098 calls) PWSCF : 1m 7.64s CPU 1m13.72s WALL This run was terminated on: 19:15: 4 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=