Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:32:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 band group 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 95 41 11 5951 1685 247 Max 96 42 12 5956 1710 252 Sum 6869 2965 829 428617 122177 17941 bravais-lattice index = 14 lattice parameter (alat) = 12.5894 a.u. unit-cell volume = 1995.3101 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 12.589355 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Pd 18.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 428617 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 122177 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 440, 154) NL pseudopotentials 1.38 Mb ( 220, 412) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 5956) G-vector shells 0.01 Mb ( 1293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.14 Mb ( 440, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.94 Mb ( 412, 2, 154) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 127.92811, renormalised to 128.00000 Starting wfc are 152 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 8.8 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.6 total cpu time spent up to now is 31.3 secs total energy = -1334.78458504 Ry Harris-Foulkes estimate = -1335.66491396 Ry estimated scf accuracy < 1.10254490 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 4.5 total cpu time spent up to now is 46.9 secs total energy = -1333.63101603 Ry Harris-Foulkes estimate = -1336.72032023 Ry estimated scf accuracy < 10.88236702 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -1335.40979152 Ry Harris-Foulkes estimate = -1335.44710377 Ry estimated scf accuracy < 0.15214785 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs total energy = -1335.41744108 Ry Harris-Foulkes estimate = -1335.42360856 Ry estimated scf accuracy < 0.01986668 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.8 total cpu time spent up to now is 81.3 secs total energy = -1335.41947876 Ry Harris-Foulkes estimate = -1335.41979586 Ry estimated scf accuracy < 0.00091208 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 6.1 total cpu time spent up to now is 95.8 secs total energy = -1335.41972798 Ry Harris-Foulkes estimate = -1335.41974211 Ry estimated scf accuracy < 0.00004095 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 107.3 secs total energy = -1335.41973623 Ry Harris-Foulkes estimate = -1335.41973900 Ry estimated scf accuracy < 0.00000875 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.1 secs total energy = -1335.41973706 Ry Harris-Foulkes estimate = -1335.41973740 Ry estimated scf accuracy < 0.00000143 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.5 secs total energy = -1335.41973727 Ry Harris-Foulkes estimate = -1335.41973729 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 141.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15275 PWs) bands (ev): -73.7990 -73.7990 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6209 -42.6209 -42.6208 -42.6208 -42.6208 -42.6208 -42.6202 -42.6202 -38.2262 -38.2262 -38.2262 -38.2262 -38.2251 -38.2251 -38.2251 -38.2251 -38.0686 -38.0686 -38.0681 -38.0681 -38.0681 -38.0681 -38.0680 -38.0680 -16.6781 -16.6781 -16.5876 -16.5876 -16.5876 -16.5876 -16.5876 -16.5876 -3.4448 -3.4448 -3.4353 -3.4353 -3.4353 -3.4353 -3.1778 -3.1778 -1.6570 -1.6570 -1.6570 -1.6570 -1.5709 -1.5709 -1.3965 -1.3965 -1.3965 -1.3965 -1.2450 -1.2450 -1.1400 -1.1400 -1.1400 -1.1400 2.4260 2.4260 3.5787 3.5787 3.5787 3.5787 3.5912 3.5912 6.6324 6.6324 6.6324 6.6324 6.7937 6.7937 6.8044 6.8044 6.8044 6.8044 6.9875 6.9875 7.3373 7.3373 7.3373 7.3373 7.6044 7.6044 7.7087 7.7087 7.7417 7.7417 7.7417 7.7417 7.8422 7.8422 7.8422 7.8422 8.0090 8.0090 8.0090 8.0090 8.1072 8.1072 8.2386 8.2386 8.2386 8.2386 8.3667 8.3667 9.2462 9.2462 9.2462 9.2462 9.2927 9.2927 9.9263 9.9263 10.0832 10.0832 10.1423 10.1423 10.1423 10.1423 10.7123 10.7123 10.7123 10.7123 11.7327 11.7327 11.7327 11.7327 11.7359 11.7359 12.5527 12.5527 12.6479 12.6479 12.6479 12.6479 13.8401 13.8401 14.0039 14.0039 14.0433 14.0433 14.0433 14.0433 15.5098 15.5098 15.5098 15.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 15279 PWs) bands (ev): -73.7990 -73.7990 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6210 -42.6209 -42.6209 -42.6209 -42.6207 -42.6207 -42.6203 -42.6203 -38.2265 -38.2265 -38.2259 -38.2259 -38.2252 -38.2252 -38.2252 -38.2252 -38.0687 -38.0684 -38.0683 -38.0682 -38.0681 -38.0681 -38.0679 -38.0679 -16.6678 -16.6678 -16.6110 -16.6110 -16.5845 -16.5845 -16.5773 -16.5773 -3.4744 -3.4568 -3.4522 -3.4409 -3.3841 -3.3824 -3.2154 -3.2150 -1.7263 -1.6768 -1.6373 -1.6001 -1.5792 -1.4610 -1.4513 -1.4256 -1.3766 -1.3176 -1.2536 -1.2501 -1.2125 -1.1936 -1.1459 -1.1417 2.6430 2.6438 3.3897 3.3909 3.5968 3.6066 3.6673 3.6767 6.5752 6.6515 6.6610 6.6613 6.7146 6.7497 6.7930 6.8000 6.8449 6.9282 6.9903 7.0304 7.2002 7.2853 7.3096 7.3096 7.4778 7.5162 7.5796 7.6137 7.6485 7.6869 7.7145 7.7817 7.8894 7.8922 7.9480 7.9639 7.9662 8.0060 8.0097 8.1096 8.1286 8.1513 8.2036 8.2449 8.3385 8.3672 8.4123 8.4212 8.7146 8.7923 9.0656 9.1741 9.6823 9.7416 9.9084 9.9177 10.0819 10.1560 10.1756 10.1858 10.3394 10.3725 10.4934 10.5288 10.7496 10.7737 11.6515 11.6673 11.7055 11.7454 12.1210 12.1310 12.3630 12.3851 12.5152 12.5566 12.6788 12.7185 13.6841 13.6847 13.8998 13.9237 14.0802 14.0916 14.5048 14.5074 14.9355 14.9466 15.2282 15.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 15318 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6210 -42.6210 -42.6209 -42.6209 -42.6205 -42.6205 -42.6205 -42.6205 -38.2266 -38.2266 -38.2255 -38.2255 -38.2255 -38.2255 -38.2253 -38.2253 -38.0686 -38.0686 -38.0682 -38.0682 -38.0682 -38.0682 -38.0678 -38.0678 -16.6417 -16.6417 -16.6416 -16.6416 -16.5786 -16.5786 -16.5786 -16.5786 -3.4736 -3.4736 -3.4540 -3.4540 -3.3008 -3.3008 -3.2998 -3.2998 -1.7185 -1.7185 -1.6188 -1.6188 -1.4927 -1.4927 -1.4003 -1.4003 -1.3283 -1.3283 -1.3175 -1.3175 -1.1891 -1.1891 -1.1786 -1.1786 3.0684 3.0684 3.0699 3.0699 3.6458 3.6458 3.6578 3.6578 6.5850 6.5850 6.6185 6.6185 6.7734 6.7734 6.7884 6.7884 6.9390 6.9390 7.0838 7.0838 7.1577 7.1577 7.1696 7.1696 7.5082 7.5082 7.5453 7.5453 7.6553 7.6553 7.7174 7.7174 7.9074 7.9074 7.9366 7.9366 8.0070 8.0070 8.0761 8.0761 8.1387 8.1387 8.2947 8.2947 8.3726 8.3726 8.4104 8.4104 8.7713 8.7713 8.9226 8.9226 9.7899 9.7899 9.8736 9.8736 10.1113 10.1113 10.1395 10.1395 10.3483 10.3483 10.3543 10.3543 11.4206 11.4206 11.4750 11.4750 11.9954 11.9954 12.0284 12.0284 12.3745 12.3745 12.3903 12.3903 13.2058 13.2058 13.2067 13.2067 14.0412 14.0412 14.0814 14.0814 14.3555 14.3555 14.3762 14.3762 15.1841 15.1844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 15270 PWs) bands (ev): -73.7990 -73.7990 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6210 -42.6209 -42.6208 -42.6208 -42.6207 -42.6206 -42.6204 -42.6204 -38.2265 -38.2265 -38.2258 -38.2258 -38.2254 -38.2254 -38.2251 -38.2251 -38.0687 -38.0684 -38.0683 -38.0683 -38.0681 -38.0679 -38.0679 -38.0678 -16.6589 -16.6589 -16.6165 -16.6165 -16.5879 -16.5879 -16.5772 -16.5771 -3.4743 -3.4613 -3.4384 -3.4287 -3.3799 -3.3764 -3.2488 -3.2483 -1.7119 -1.6981 -1.6366 -1.5635 -1.5553 -1.5059 -1.4569 -1.3998 -1.3861 -1.3334 -1.2885 -1.2814 -1.2530 -1.1613 -1.1321 -1.1087 2.8211 2.8239 3.3755 3.3919 3.5409 3.5551 3.6770 3.6797 6.6193 6.6625 6.6787 6.7026 6.7179 6.7559 6.7973 6.8234 6.8644 6.9274 6.9893 7.0086 7.1654 7.2431 7.2546 7.2648 7.4557 7.4658 7.5429 7.5788 7.6020 7.6728 7.7601 7.7799 7.8286 7.8839 7.8938 7.9559 7.9756 8.0094 8.0437 8.0762 8.1226 8.1456 8.2272 8.2519 8.3621 8.3887 8.4542 8.5061 8.6753 8.7115 9.0182 9.0591 9.4873 9.4994 9.9430 9.9917 10.0417 10.0859 10.1311 10.1768 10.3267 10.3603 10.4835 10.5067 11.0481 11.0727 11.8139 11.8311 11.9788 12.0029 12.0588 12.0665 12.3209 12.3420 12.6106 12.6488 12.6970 12.7158 13.6350 13.6420 13.8582 13.8626 14.0669 14.1067 14.4028 14.4498 14.8811 14.8906 14.9447 14.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 15282 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6209 -42.6209 -42.6209 -42.6209 -42.6205 -42.6205 -42.6205 -42.6205 -38.2265 -38.2265 -38.2257 -38.2257 -38.2254 -38.2254 -38.2252 -38.2252 -38.0686 -38.0686 -38.0683 -38.0683 -38.0680 -38.0680 -38.0678 -38.0678 -16.6372 -16.6372 -16.6372 -16.6372 -16.5830 -16.5830 -16.5830 -16.5830 -3.4599 -3.4599 -3.4416 -3.4416 -3.3274 -3.3274 -3.3166 -3.3166 -1.6988 -1.6988 -1.5959 -1.5959 -1.5297 -1.5297 -1.4285 -1.4285 -1.3870 -1.3870 -1.3214 -1.3214 -1.1759 -1.1759 -1.1097 -1.1097 3.1677 3.1677 3.1751 3.1751 3.5988 3.5988 3.6169 3.6169 6.6334 6.6334 6.6646 6.6646 6.7841 6.7841 6.8464 6.8464 6.9696 6.9696 7.0769 7.0769 7.1079 7.1079 7.1476 7.1476 7.4519 7.4519 7.4828 7.4828 7.6718 7.6718 7.7421 7.7421 7.8472 7.8472 7.9169 7.9169 7.9847 7.9847 8.0494 8.0494 8.1478 8.1478 8.2650 8.2650 8.2971 8.2971 8.3700 8.3700 8.8609 8.8609 8.9644 8.9644 9.7117 9.7117 9.7538 9.7538 9.9449 9.9449 10.0110 10.0110 10.2623 10.2623 10.3051 10.3051 11.6793 11.6793 11.7434 11.7434 12.2311 12.2311 12.2588 12.2588 12.5847 12.5847 12.6017 12.6017 13.1535 13.1535 13.1677 13.1677 13.8918 13.8918 13.9126 13.9126 14.3137 14.3137 14.3317 14.3317 14.7998 14.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 15212 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6208 -42.6208 -42.6208 -42.6208 -42.6205 -42.6205 -42.6205 -42.6205 -38.2262 -38.2262 -38.2262 -38.2262 -38.2252 -38.2252 -38.2252 -38.2252 -38.0685 -38.0685 -38.0685 -38.0685 -38.0679 -38.0679 -38.0679 -38.0679 -16.6318 -16.6318 -16.6318 -16.6318 -16.5883 -16.5883 -16.5883 -16.5883 -3.4316 -3.4316 -3.4316 -3.4316 -3.3498 -3.3498 -3.3498 -3.3498 -1.6322 -1.6322 -1.6322 -1.6322 -1.5165 -1.5165 -1.5165 -1.5165 -1.3700 -1.3700 -1.3700 -1.3700 -1.1063 -1.1063 -1.1063 -1.1063 3.3141 3.3141 3.3141 3.3141 3.5265 3.5265 3.5265 3.5265 6.6553 6.6553 6.6553 6.6553 6.8837 6.8837 6.8837 6.8837 7.0076 7.0076 7.0076 7.0076 7.0886 7.0886 7.0886 7.0886 7.4427 7.4427 7.4427 7.4427 7.7344 7.7344 7.7344 7.7344 7.8884 7.8884 7.8884 7.8884 7.9632 7.9632 7.9632 7.9632 8.1765 8.1765 8.1765 8.1765 8.3137 8.3137 8.3137 8.3137 8.9392 8.9392 8.9392 8.9392 9.5293 9.5293 9.5293 9.5293 10.0399 10.0399 10.0399 10.0399 10.1939 10.1939 10.1939 10.1939 11.7519 11.7519 11.7519 11.7519 12.6649 12.6649 12.6649 12.6649 12.9742 12.9742 12.9742 12.9742 13.2096 13.2096 13.2096 13.2096 13.4126 13.4126 13.4126 13.4126 14.1583 14.1583 14.1583 14.1583 14.7226 14.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 15297 PWs) bands (ev): -73.7990 -73.7990 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6210 -42.6209 -42.6208 -42.6208 -42.6207 -42.6206 -42.6204 -42.6204 -38.2265 -38.2264 -38.2257 -38.2257 -38.2256 -38.2255 -38.2251 -38.2251 -38.0687 -38.0685 -38.0683 -38.0682 -38.0682 -38.0679 -38.0679 -38.0678 -16.6509 -16.6509 -16.6177 -16.6176 -16.5920 -16.5920 -16.5798 -16.5798 -3.4681 -3.4566 -3.4330 -3.4152 -3.3876 -3.3755 -3.2777 -3.2775 -1.7027 -1.6828 -1.6444 -1.6189 -1.5053 -1.4620 -1.4577 -1.4429 -1.4339 -1.3566 -1.3003 -1.2777 -1.2232 -1.1391 -1.1229 -1.1151 2.9698 2.9710 3.3832 3.4173 3.5083 3.5423 3.6615 3.6640 6.6545 6.7099 6.7274 6.7287 6.7427 6.7937 6.7986 6.8397 6.8731 6.9388 6.9568 6.9806 7.1477 7.2155 7.2394 7.2400 7.4608 7.4687 7.5021 7.5692 7.5906 7.6129 7.7166 7.7495 7.8410 7.8493 7.9311 7.9435 7.9597 7.9900 8.0359 8.1028 8.1101 8.1197 8.1850 8.2562 8.3699 8.3930 8.4298 8.4786 8.5750 8.5967 8.8617 8.8766 9.6299 9.6465 9.6651 9.6937 9.7741 9.7958 10.3767 10.3971 10.5887 10.6507 10.8188 10.8507 11.1298 11.1346 11.5402 11.5424 11.9059 11.9310 12.2148 12.2307 12.2986 12.3024 12.7606 12.7687 12.8785 12.9113 13.6109 13.6282 13.7642 13.7676 14.1457 14.1973 14.3689 14.4121 14.4135 14.4501 14.5051 14.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8682 0.3883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 15246 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6209 -42.6209 -42.6208 -42.6208 -42.6206 -42.6206 -42.6205 -42.6205 -38.2264 -38.2264 -38.2258 -38.2258 -38.2256 -38.2256 -38.2251 -38.2251 -38.0687 -38.0687 -38.0683 -38.0683 -38.0680 -38.0680 -38.0678 -38.0678 -16.6321 -16.6321 -16.6320 -16.6320 -16.5880 -16.5880 -16.5880 -16.5880 -3.4500 -3.4500 -3.4322 -3.4322 -3.3477 -3.3477 -3.3333 -3.3333 -1.6828 -1.6828 -1.6274 -1.6274 -1.5081 -1.5081 -1.4692 -1.4692 -1.3995 -1.3995 -1.2775 -1.2775 -1.1785 -1.1785 -1.1055 -1.1055 3.2476 3.2476 3.2604 3.2604 3.5801 3.5801 3.5979 3.5979 6.6728 6.6728 6.7200 6.7200 6.8001 6.8001 6.8732 6.8732 6.9748 6.9748 7.0362 7.0362 7.0917 7.0917 7.1604 7.1604 7.4539 7.4539 7.5115 7.5115 7.6734 7.6734 7.7115 7.7115 7.8310 7.8310 7.8868 7.8868 7.9504 7.9504 8.0354 8.0354 8.1155 8.1155 8.2123 8.2123 8.3261 8.3261 8.4078 8.4078 8.6360 8.6360 8.7543 8.7543 9.4310 9.4310 9.4601 9.4601 10.1996 10.1996 10.2419 10.2419 10.6930 10.6930 10.7400 10.7400 11.4760 11.4760 11.5228 11.5228 12.0167 12.0167 12.0489 12.0489 12.8247 12.8247 12.8386 12.8386 13.2156 13.2156 13.2502 13.2502 13.7857 13.7857 13.8046 13.8046 14.2201 14.2201 14.2605 14.2605 14.6025 14.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 15248 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6208 -42.6208 -42.6208 -42.6208 -42.6206 -42.6206 -42.6206 -42.6206 -38.2261 -38.2261 -38.2260 -38.2260 -38.2256 -38.2256 -38.2250 -38.2250 -38.0687 -38.0687 -38.0682 -38.0682 -38.0679 -38.0679 -38.0679 -38.0679 -16.6254 -16.6254 -16.6254 -16.6254 -16.5946 -16.5946 -16.5946 -16.5946 -3.4302 -3.4302 -3.4213 -3.4213 -3.3702 -3.3702 -3.3591 -3.3591 -1.6663 -1.6663 -1.6193 -1.6193 -1.5679 -1.5679 -1.4825 -1.4825 -1.3641 -1.3641 -1.2858 -1.2858 -1.1437 -1.1437 -1.1200 -1.1200 3.3635 3.3635 3.3760 3.3760 3.5283 3.5283 3.5433 3.5433 6.6889 6.6889 6.7332 6.7332 6.8947 6.8947 6.9137 6.9137 7.0030 7.0030 7.0050 7.0050 7.0969 7.0969 7.1239 7.1239 7.4845 7.4845 7.4922 7.4922 7.7027 7.7027 7.7301 7.7301 7.8144 7.8144 7.8482 7.8482 7.9500 7.9500 7.9771 7.9771 8.0916 8.0916 8.1498 8.1498 8.2744 8.2744 8.3119 8.3119 8.6536 8.6536 8.7132 8.7132 9.1449 9.1449 9.1492 9.1492 10.5821 10.5821 10.6269 10.6269 10.7031 10.7031 10.7160 10.7160 11.4489 11.4489 11.4578 11.4578 11.9931 11.9931 12.0502 12.0502 13.0395 13.0395 13.1053 13.1053 13.2634 13.2634 13.2702 13.2702 13.5731 13.5731 13.5732 13.5732 14.1137 14.1137 14.1289 14.1289 14.7808 14.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 15312 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6208 -42.6208 -42.6207 -42.6207 -42.6207 -42.6207 -42.6207 -42.6207 -38.2259 -38.2259 -38.2259 -38.2259 -38.2259 -38.2259 -38.2250 -38.2250 -38.0688 -38.0688 -38.0680 -38.0680 -38.0680 -38.0680 -38.0680 -38.0680 -16.6100 -16.6100 -16.6100 -16.6100 -16.6100 -16.6100 -16.6099 -16.6099 -3.4068 -3.4068 -3.4068 -3.4068 -3.4068 -3.4068 -3.3786 -3.3786 -1.6973 -1.6973 -1.5662 -1.5662 -1.5662 -1.5662 -1.5662 -1.5662 -1.2352 -1.2352 -1.2352 -1.2352 -1.2352 -1.2352 -1.1472 -1.1472 3.4744 3.4744 3.4744 3.4744 3.4744 3.4744 3.5141 3.5141 6.7230 6.7230 6.8599 6.8599 6.8599 6.8599 6.8599 6.8599 7.0494 7.0494 7.0494 7.0494 7.0494 7.0494 7.1446 7.1446 7.6549 7.6549 7.6549 7.6549 7.6549 7.6549 7.7250 7.7250 7.8627 7.8627 7.8627 7.8627 7.8627 7.8627 7.9130 7.9130 7.9719 7.9719 8.1792 8.1792 8.1792 8.1792 8.1792 8.1792 8.6698 8.6698 8.6698 8.6698 8.6698 8.6698 8.7627 8.7627 11.1735 11.1735 11.1735 11.1735 11.1735 11.1735 11.2381 11.2381 11.3609 11.3609 11.3609 11.3609 11.3609 11.3609 11.3883 11.3883 13.0372 13.0372 13.1565 13.1565 13.1565 13.1565 13.1565 13.1565 13.8847 13.8847 13.8847 13.8847 13.8847 13.8847 13.9021 13.9021 14.7146 14.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 15282 PWs) bands (ev): -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -73.7989 -42.6209 -42.6209 -42.6208 -42.6208 -42.6205 -42.6205 -42.6205 -42.6205 -38.2265 -38.2265 -38.2257 -38.2257 -38.2254 -38.2254 -38.2252 -38.2252 -38.0686 -38.0686 -38.0683 -38.0683 -38.0680 -38.0680 -38.0678 -38.0678 -16.6372 -16.6372 -16.6371 -16.6371 -16.5830 -16.5830 -16.5830 -16.5830 -3.4600 -3.4600 -3.4414 -3.4414 -3.3278 -3.3278 -3.3164 -3.3164 -1.7013 -1.7013 -1.5931 -1.5931 -1.5227 -1.5227 -1.4407 -1.4407 -1.3876 -1.3876 -1.3146 -1.3146 -1.1777 -1.1777 -1.1093 -1.1093 3.1650 3.1650 3.1760 3.1760 3.6037 3.6037 3.6171 3.6171 6.6207 6.6207 6.6579 6.6579 6.7746 6.7746 6.8692 6.8692 6.9319 6.9319 7.0463 7.0463 7.0958 7.0958 7.1579 7.1579 7.4662 7.4662 7.5493 7.5493 7.6705 7.6705 7.7367 7.7367 7.8650 7.8650 7.9131 7.9131 7.9564 7.9564 8.0492 8.0492 8.1384 8.1384 8.2606 8.2606 8.4018 8.4018 8.4540 8.4540 8.7710 8.7710 8.8687 8.8687 9.5924 9.5924 9.6263 9.6263 10.0380 10.0380 10.0720 10.0720 10.4331 10.4331 10.4731 10.4731 11.5560 11.5560 11.6009 11.6009 12.1587 12.1587 12.1855 12.1855 12.5370 12.5370 12.5829 12.5829 13.3385 13.3385 13.3488 13.3488 13.7884 13.7884 13.8150 13.8150 14.3904 14.3904 14.4250 14.4250 14.7022 14.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.8445 ev ! total energy = -1335.41973729 Ry Harris-Foulkes estimate = -1335.41973729 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -694.43612491 Ry hartree contribution = 398.65042028 Ry xc contribution = -229.46321829 Ry ewald contribution = -810.17067642 Ry smearing contrib. (-TS) = -0.00013795 Ry convergence has been achieved in 10 iterations Writing output data file BaSiPd.save init_run : 8.86s CPU 5.01s WALL ( 1 calls) electrons : 187.47s CPU 132.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 3.33s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 138.75s CPU 105.17s WALL ( 11 calls) sum_band : 36.79s CPU 20.05s WALL ( 11 calls) v_of_rho : 0.86s CPU 0.45s WALL ( 11 calls) v_h : 0.07s CPU 0.04s WALL ( 11 calls) v_xc : 0.79s CPU 0.41s WALL ( 11 calls) newd : 11.05s CPU 6.77s WALL ( 11 calls) mix_rho : 0.58s CPU 0.30s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.24s WALL ( 253 calls) cegterg : 131.98s CPU 101.58s WALL ( 121 calls) Called by sum_band: sum_band:bec : 5.98s CPU 3.03s WALL ( 121 calls) addusdens : 6.30s CPU 4.12s WALL ( 11 calls) Called by *egterg: h_psi : 84.36s CPU 57.98s WALL ( 543 calls) s_psi : 10.23s CPU 7.45s WALL ( 543 calls) g_psi : 0.09s CPU 0.08s WALL ( 411 calls) cdiaghg : 27.50s CPU 26.43s WALL ( 521 calls) cegterg:over : 4.40s CPU 4.39s WALL ( 411 calls) cegterg:upda : 4.11s CPU 3.36s WALL ( 411 calls) cegterg:last : 1.23s CPU 1.23s WALL ( 121 calls) cdiaghg:chol : 1.19s CPU 1.15s WALL ( 521 calls) cdiaghg:inve : 0.86s CPU 0.85s WALL ( 521 calls) cdiaghg:para : 1.82s CPU 1.93s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 64.36s CPU 44.34s WALL ( 543 calls) h_psi:vnl : 19.79s CPU 13.49s WALL ( 543 calls) add_vuspsi : 10.92s CPU 7.41s WALL ( 543 calls) General routines calbec : 14.04s CPU 8.72s WALL ( 664 calls) fft : 2.43s CPU 1.25s WALL ( 335 calls) ffts : 0.19s CPU 0.09s WALL ( 88 calls) fftw : 75.85s CPU 49.91s WALL ( 232448 calls) interpolate : 0.52s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 62.24s CPU 41.82s WALL ( 232871 calls) PWSCF : 3m25.88s CPU 2m29.92s WALL This run was terminated on: 20:34:53 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=