Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19: 3:41 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 158 119 32 7889 5163 734 Max 159 120 33 7892 5182 739 Sum 5695 4303 1159 284049 186221 26469 bravais-lattice index = 14 lattice parameter (alat) = 13.9637 a.u. unit-cell volume = 1925.2423 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 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)= 13.963688 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ag 11.00 107.86820 Ag( 1.00) Au 11.00 196.96660 Au( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 284049 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 186221 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 1306, 98) NL pseudopotentials 3.95 Mb ( 653, 396) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7892) G-vector shells 0.01 Mb ( 1316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.81 Mb ( 1306, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.18 Mb ( 396, 2, 98) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 81.92307, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 172.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 24.1 secs total energy = -455.91202099 Ry Harris-Foulkes estimate = -456.87306996 Ry estimated scf accuracy < 1.16657601 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.2 total cpu time spent up to now is 41.4 secs total energy = -455.78088445 Ry Harris-Foulkes estimate = -457.70853347 Ry estimated scf accuracy < 5.37026472 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 56.4 secs total energy = -456.57939025 Ry Harris-Foulkes estimate = -456.78469248 Ry estimated scf accuracy < 0.45036670 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.8 total cpu time spent up to now is 69.7 secs total energy = -456.65198941 Ry Harris-Foulkes estimate = -456.65449519 Ry estimated scf accuracy < 0.00625476 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-06, avg # of iterations = 9.0 total cpu time spent up to now is 93.2 secs total energy = -456.65587669 Ry Harris-Foulkes estimate = -456.65647530 Ry estimated scf accuracy < 0.00145680 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 3.3 total cpu time spent up to now is 107.6 secs total energy = -456.65604219 Ry Harris-Foulkes estimate = -456.65612777 Ry estimated scf accuracy < 0.00020482 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 3.0 total cpu time spent up to now is 122.4 secs total energy = -456.65610014 Ry Harris-Foulkes estimate = -456.65612361 Ry estimated scf accuracy < 0.00005732 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 2.1 total cpu time spent up to now is 135.6 secs total energy = -456.65611229 Ry Harris-Foulkes estimate = -456.65611276 Ry estimated scf accuracy < 0.00000135 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 152.6 secs total energy = -456.65611301 Ry Harris-Foulkes estimate = -456.65611306 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 166.8 secs total energy = -456.65611305 Ry Harris-Foulkes estimate = -456.65611307 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 179.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23289 PWs) bands (ev): -14.3048 -14.3048 -14.2727 -14.2727 -10.3298 -10.3298 -9.8471 -9.8471 -9.8163 -9.8163 -9.8163 -9.8163 -9.7724 -9.7724 -9.7724 -9.7724 -3.2337 -3.2337 -3.1010 -3.1010 -1.9861 -1.9861 -1.9861 -1.9861 -1.7265 -1.7265 -1.7265 -1.7265 -1.5202 -1.5202 -1.2074 -1.2074 -1.2074 -1.2074 0.0441 0.0441 0.0441 0.0441 0.4196 0.4196 0.5822 0.5822 0.8288 0.8288 0.8288 0.8288 0.9285 0.9285 0.9285 0.9285 1.4916 1.4916 1.6493 1.6493 1.6493 1.6493 2.4228 2.4228 2.4228 2.4228 2.4812 2.4812 2.6368 2.6368 2.7824 2.7824 2.7824 2.7824 2.8350 2.8350 2.8350 2.8350 3.0066 3.0066 3.0461 3.0461 3.0748 3.0748 3.0748 3.0748 5.2215 5.2215 5.2215 5.2215 5.8770 5.8770 9.4733 9.4733 9.5437 9.5437 9.5438 9.5438 9.5438 9.5438 9.7454 9.7454 9.7454 9.7454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 23243 PWs) bands (ev): -14.2986 -14.2986 -14.2760 -14.2760 -10.2908 -10.2908 -9.8974 -9.8974 -9.8265 -9.8265 -9.8129 -9.8129 -9.7829 -9.7829 -9.7780 -9.7780 -3.1779 -3.1779 -3.0865 -3.0865 -1.9105 -1.9105 -1.8483 -1.8483 -1.7254 -1.7254 -1.6704 -1.6704 -1.2836 -1.2836 -1.1644 -1.1644 -1.1624 -1.1624 -0.0179 -0.0179 0.0373 0.0373 0.2714 0.2714 0.4021 0.4021 0.4208 0.4208 0.4515 0.4515 1.0165 1.0165 1.0423 1.0423 1.3602 1.3602 1.8578 1.8578 1.9874 1.9874 2.4357 2.4357 2.4358 2.4358 2.4907 2.4907 2.5326 2.5326 2.6217 2.6217 2.7180 2.7180 2.8487 2.8487 2.9051 2.9051 2.9123 2.9123 2.9709 2.9709 2.9995 2.9995 3.0135 3.0135 4.7929 4.7929 4.8032 4.8032 6.6479 6.6479 9.4740 9.4740 9.9492 9.9492 9.9543 9.9543 10.0233 10.0233 10.2238 10.2238 10.3198 10.3198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 23264 PWs) bands (ev): -14.2859 -14.2859 -14.2858 -14.2858 -10.2320 -10.2320 -9.9836 -9.9836 -9.8098 -9.8098 -9.8080 -9.8080 -9.8038 -9.8038 -9.7851 -9.7851 -3.1015 -3.1015 -3.0926 -3.0926 -1.8001 -1.8001 -1.7532 -1.7532 -1.6537 -1.6537 -1.6383 -1.6383 -1.1238 -1.1238 -1.1130 -1.1130 -0.9155 -0.9155 -0.1116 -0.1116 0.0105 0.0105 0.0519 0.0519 0.0847 0.0847 0.0977 0.0977 0.4793 0.4793 0.9327 0.9327 0.9781 0.9781 1.1856 1.1856 2.1466 2.1466 2.3138 2.3138 2.3527 2.3527 2.3540 2.3540 2.5004 2.5004 2.5582 2.5582 2.5584 2.5584 2.6262 2.6262 2.6561 2.6561 2.7318 2.7318 2.8162 2.8162 2.8985 2.8985 3.2680 3.2680 3.3474 3.3474 4.2624 4.2624 4.2725 4.2725 8.1241 8.1241 8.2123 8.2123 10.6286 10.6286 10.6358 10.6359 10.6626 10.6626 10.7842 10.7842 10.8113 10.8114 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 0.0000 0.0000 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 0.2887-0.1021 ( 23243 PWs) bands (ev): -14.2986 -14.2986 -14.2760 -14.2760 -10.2908 -10.2908 -9.8974 -9.8974 -9.8265 -9.8265 -9.8129 -9.8129 -9.7829 -9.7829 -9.7780 -9.7780 -3.1779 -3.1779 -3.0865 -3.0865 -1.9105 -1.9105 -1.8483 -1.8483 -1.7254 -1.7254 -1.6704 -1.6704 -1.2836 -1.2836 -1.1644 -1.1644 -1.1624 -1.1624 -0.0179 -0.0179 0.0373 0.0373 0.2714 0.2714 0.4021 0.4021 0.4208 0.4208 0.4515 0.4515 1.0165 1.0165 1.0423 1.0423 1.3602 1.3602 1.8578 1.8578 1.9874 1.9874 2.4357 2.4357 2.4358 2.4358 2.4907 2.4907 2.5326 2.5326 2.6217 2.6217 2.7180 2.7180 2.8487 2.8487 2.9051 2.9051 2.9123 2.9123 2.9709 2.9709 2.9995 2.9995 3.0135 3.0135 4.7929 4.7929 4.8032 4.8032 6.6479 6.6479 9.4740 9.4740 9.9492 9.9492 9.9543 9.9543 10.0233 10.0233 10.2238 10.2238 10.3198 10.3198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 23180 PWs) bands (ev): -14.2974 -14.2974 -14.2762 -14.2762 -10.2846 -10.2846 -9.8830 -9.8830 -9.8422 -9.8422 -9.8233 -9.8233 -9.7954 -9.7954 -9.7699 -9.7699 -3.1610 -3.1610 -3.0785 -3.0785 -1.8701 -1.8701 -1.8216 -1.8216 -1.6897 -1.6897 -1.6843 -1.6843 -1.3793 -1.3793 -1.2155 -1.2155 -1.0539 -1.0539 -0.0327 -0.0327 0.0257 0.0257 0.0779 0.0779 0.4232 0.4232 0.6923 0.6923 0.8125 0.8125 0.9115 0.9115 1.0193 1.0193 1.3722 1.3722 1.6375 1.6375 1.9151 1.9151 2.3430 2.3430 2.4503 2.4503 2.5362 2.5362 2.6005 2.6005 2.6328 2.6328 2.7035 2.7035 2.7118 2.7118 2.7592 2.7592 2.8248 2.8248 2.9058 2.9058 3.0370 3.0370 3.0474 3.0474 4.1395 4.1395 5.2182 5.2182 6.9962 6.9962 9.9778 9.9778 10.0320 10.0320 10.0800 10.0800 10.2638 10.2638 10.3414 10.3414 10.3968 10.3968 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 23288 PWs) bands (ev): -14.2890 -14.2890 -14.2816 -14.2816 -10.2347 -10.2347 -9.9637 -9.9637 -9.8347 -9.8347 -9.8179 -9.8179 -9.8038 -9.8038 -9.7758 -9.7758 -3.0965 -3.0965 -3.0704 -3.0704 -1.7607 -1.7607 -1.6990 -1.6990 -1.6600 -1.6600 -1.6327 -1.6327 -1.2892 -1.2892 -1.1786 -1.1786 -1.0601 -1.0601 -0.0901 -0.0901 -0.0393 -0.0393 0.2886 0.2886 0.3761 0.3761 0.4654 0.4654 0.4998 0.4998 0.9734 0.9734 1.0087 1.0087 1.2436 1.2436 1.8984 1.8984 2.0684 2.0684 2.2430 2.2430 2.3671 2.3671 2.3827 2.3827 2.4372 2.4372 2.4968 2.4968 2.6073 2.6073 2.7135 2.7135 2.7803 2.7803 2.8170 2.8170 2.9089 2.9089 2.9371 2.9371 3.0686 3.0686 3.8503 3.8503 4.8188 4.8188 8.2337 8.2337 9.2028 9.2028 10.6319 10.6319 10.6954 10.6954 10.9651 10.9651 11.1030 11.1030 11.2129 11.2129 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 23268 PWs) bands (ev): -14.2911 -14.2911 -14.2805 -14.2805 -10.2451 -10.2451 -9.9570 -9.9570 -9.8350 -9.8350 -9.8102 -9.8102 -9.7923 -9.7923 -9.7813 -9.7813 -3.1170 -3.1170 -3.0748 -3.0748 -1.8008 -1.8008 -1.7177 -1.7177 -1.7007 -1.7007 -1.6381 -1.6381 -1.2907 -1.2907 -1.1188 -1.1188 -0.9854 -0.9854 -0.0590 -0.0590 -0.0064 -0.0064 0.0591 0.0591 0.0723 0.0723 0.4456 0.4456 0.7682 0.7682 0.9472 0.9472 1.0241 1.0241 1.2678 1.2678 1.8119 1.8119 2.1690 2.1690 2.2769 2.2769 2.3839 2.3839 2.4557 2.4557 2.4874 2.4874 2.5554 2.5554 2.6200 2.6200 2.6855 2.6855 2.7355 2.7355 2.8254 2.8254 2.8813 2.8813 3.0236 3.0236 3.2913 3.2913 4.2602 4.2602 4.5393 4.5393 7.6813 7.6813 9.3142 9.3142 10.4165 10.4165 10.6037 10.6037 10.6533 10.6533 10.6661 10.6661 11.0113 11.0113 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 0.3366 0.3366 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 23264 PWs) bands (ev): -14.2859 -14.2859 -14.2858 -14.2858 -10.2320 -10.2320 -9.9836 -9.9836 -9.8098 -9.8098 -9.8080 -9.8080 -9.8038 -9.8038 -9.7851 -9.7851 -3.1015 -3.1015 -3.0926 -3.0926 -1.8001 -1.8001 -1.7532 -1.7532 -1.6537 -1.6537 -1.6383 -1.6383 -1.1238 -1.1238 -1.1130 -1.1130 -0.9155 -0.9155 -0.1116 -0.1116 0.0105 0.0105 0.0519 0.0519 0.0847 0.0847 0.0977 0.0977 0.4793 0.4793 0.9327 0.9327 0.9781 0.9781 1.1856 1.1856 2.1466 2.1466 2.3138 2.3138 2.3527 2.3527 2.3540 2.3540 2.5004 2.5004 2.5582 2.5582 2.5584 2.5584 2.6262 2.6262 2.6561 2.6561 2.7318 2.7318 2.8162 2.8162 2.8985 2.8985 3.2680 3.2680 3.3474 3.3474 4.2624 4.2624 4.2725 4.2725 8.1241 8.1241 8.2123 8.2123 10.6286 10.6286 10.6359 10.6359 10.6626 10.6626 10.7842 10.7842 10.8114 10.8114 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 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 23288 PWs) bands (ev): -14.2890 -14.2890 -14.2816 -14.2816 -10.2347 -10.2347 -9.9637 -9.9637 -9.8347 -9.8347 -9.8179 -9.8179 -9.8038 -9.8038 -9.7758 -9.7758 -3.0965 -3.0965 -3.0704 -3.0704 -1.7607 -1.7607 -1.6990 -1.6990 -1.6600 -1.6600 -1.6327 -1.6327 -1.2892 -1.2892 -1.1786 -1.1786 -1.0601 -1.0601 -0.0901 -0.0901 -0.0393 -0.0393 0.2886 0.2886 0.3761 0.3761 0.4654 0.4654 0.4998 0.4998 0.9734 0.9734 1.0087 1.0087 1.2436 1.2436 1.8984 1.8984 2.0684 2.0684 2.2430 2.2430 2.3671 2.3671 2.3827 2.3827 2.4372 2.4372 2.4968 2.4968 2.6073 2.6073 2.7135 2.7135 2.7803 2.7803 2.8170 2.8170 2.9089 2.9089 2.9371 2.9371 3.0686 3.0686 3.8503 3.8503 4.8188 4.8188 8.2337 8.2337 9.2028 9.2028 10.6319 10.6319 10.6954 10.6954 10.9651 10.9651 11.1030 11.1030 11.2129 11.2130 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 23292 PWs) bands (ev): -14.2900 -14.2900 -14.2797 -14.2797 -10.2396 -10.2396 -9.9267 -9.9267 -9.8550 -9.8550 -9.8303 -9.8303 -9.8200 -9.8200 -9.7673 -9.7673 -3.0858 -3.0858 -3.0554 -3.0554 -1.7391 -1.7391 -1.6593 -1.6593 -1.6431 -1.6431 -1.6094 -1.6094 -1.4070 -1.4070 -1.2352 -1.2352 -1.1503 -1.1503 -0.1517 -0.1517 -0.0559 -0.0559 0.4109 0.4109 0.6907 0.6907 0.8067 0.8067 0.9093 0.9093 0.9410 0.9410 1.0229 1.0229 1.2947 1.2947 1.6349 1.6349 1.8794 1.8794 1.8887 1.8887 2.2523 2.2523 2.3522 2.3522 2.3650 2.3650 2.4776 2.4776 2.5127 2.5127 2.5519 2.5519 2.6659 2.6659 2.7935 2.7935 2.8811 2.8811 3.0369 3.0369 3.1054 3.1054 3.3636 3.3636 5.2153 5.2153 8.6004 8.6004 10.2742 10.2742 10.6166 10.6166 10.7595 10.7595 11.0271 11.0271 11.2042 11.2042 11.2462 11.2462 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 23288 PWs) bands (ev): -14.2890 -14.2890 -14.2816 -14.2816 -10.2347 -10.2347 -9.9637 -9.9637 -9.8347 -9.8347 -9.8179 -9.8179 -9.8038 -9.8038 -9.7758 -9.7758 -3.0965 -3.0965 -3.0704 -3.0704 -1.7607 -1.7607 -1.6990 -1.6990 -1.6600 -1.6600 -1.6327 -1.6327 -1.2892 -1.2892 -1.1786 -1.1786 -1.0601 -1.0601 -0.0901 -0.0901 -0.0393 -0.0393 0.2886 0.2886 0.3761 0.3761 0.4654 0.4654 0.4998 0.4998 0.9734 0.9734 1.0087 1.0087 1.2436 1.2436 1.8984 1.8984 2.0684 2.0684 2.2430 2.2430 2.3671 2.3671 2.3827 2.3827 2.4372 2.4372 2.4968 2.4968 2.6073 2.6073 2.7135 2.7135 2.7803 2.7803 2.8170 2.8170 2.9089 2.9089 2.9371 2.9371 3.0686 3.0686 3.8503 3.8503 4.8188 4.8188 8.2337 8.2337 9.2028 9.2028 10.6319 10.6319 10.6954 10.6954 10.9651 10.9651 11.1030 11.1030 11.2129 11.2129 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 23268 PWs) bands (ev): -14.2911 -14.2911 -14.2805 -14.2805 -10.2451 -10.2451 -9.9570 -9.9570 -9.8350 -9.8350 -9.8102 -9.8102 -9.7923 -9.7923 -9.7813 -9.7813 -3.1170 -3.1170 -3.0748 -3.0748 -1.8008 -1.8008 -1.7177 -1.7177 -1.7007 -1.7007 -1.6381 -1.6381 -1.2907 -1.2907 -1.1188 -1.1188 -0.9854 -0.9854 -0.0590 -0.0590 -0.0064 -0.0064 0.0591 0.0591 0.0723 0.0723 0.4456 0.4456 0.7682 0.7682 0.9472 0.9472 1.0241 1.0241 1.2678 1.2678 1.8119 1.8119 2.1690 2.1690 2.2769 2.2769 2.3839 2.3839 2.4557 2.4557 2.4874 2.4874 2.5554 2.5554 2.6200 2.6200 2.6855 2.6855 2.7355 2.7355 2.8254 2.8254 2.8813 2.8813 3.0236 3.0236 3.2913 3.2913 4.2602 4.2602 4.5393 4.5393 7.6813 7.6813 9.3142 9.3142 10.4165 10.4165 10.6037 10.6038 10.6533 10.6533 10.6661 10.6661 11.0113 11.0113 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 0.3366 0.3366 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 23296 PWs) bands (ev): -14.2848 -14.2848 -14.2848 -14.2848 -10.2208 -10.2208 -9.9783 -9.9783 -9.8426 -9.8426 -9.8239 -9.8239 -9.7931 -9.7931 -9.7816 -9.7816 -3.0730 -3.0730 -3.0680 -3.0680 -1.7021 -1.7021 -1.6851 -1.6851 -1.6343 -1.6343 -1.6227 -1.6227 -1.3617 -1.3617 -1.1966 -1.1966 -1.0349 -1.0349 -0.0895 -0.0895 -0.0388 -0.0388 0.0147 0.0147 0.4205 0.4205 0.7603 0.7603 0.8327 0.8327 0.9811 0.9811 1.0572 1.0572 1.2673 1.2673 1.8088 1.8088 1.9178 1.9178 2.1574 2.1574 2.1589 2.1589 2.3031 2.3031 2.4029 2.4029 2.4498 2.4498 2.4526 2.4526 2.6490 2.6490 2.7466 2.7466 2.8045 2.8045 2.8543 2.8543 2.9322 2.9322 3.0772 3.0772 4.1671 4.1671 4.5526 4.5526 8.9164 8.9164 9.1774 9.1774 11.0251 11.0251 11.0291 11.0291 11.2524 11.2524 11.2567 11.2567 11.3523 11.3525 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 0.1602 0.1602 0.0000 0.0000 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 4.5301 ev ! total energy = -456.65611306 Ry Harris-Foulkes estimate = -456.65611306 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.79940254 Ry hartree contribution = 94.63600529 Ry xc contribution = -131.65921684 Ry ewald contribution = -319.83317695 Ry smearing contrib. (-TS) = -0.00032202 Ry convergence has been achieved in 11 iterations Writing output data file Cs2AgAuCl6.save init_run : 4.96s CPU 5.31s WALL ( 1 calls) electrons : 163.20s CPU 170.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.74s CPU 3.79s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 136.29s CPU 139.34s WALL ( 11 calls) sum_band : 21.08s CPU 23.18s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.22s WALL ( 12 calls) newd : 5.51s CPU 8.03s WALL ( 12 calls) mix_rho : 0.19s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.90s WALL ( 299 calls) cegterg : 122.65s CPU 125.54s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.39s WALL ( 143 calls) addusdens : 2.47s CPU 4.47s WALL ( 11 calls) Called by *egterg: h_psi : 89.95s CPU 90.40s WALL ( 709 calls) s_psi : 6.94s CPU 6.98s WALL ( 709 calls) g_psi : 0.19s CPU 0.21s WALL ( 553 calls) cdiaghg : 12.56s CPU 12.72s WALL ( 696 calls) cegterg:over : 5.77s CPU 5.80s WALL ( 553 calls) cegterg:upda : 5.85s CPU 5.87s WALL ( 553 calls) cegterg:last : 1.73s CPU 1.73s WALL ( 144 calls) cdiaghg:chol : 0.81s CPU 0.78s WALL ( 696 calls) cdiaghg:inve : 0.51s CPU 0.56s WALL ( 696 calls) cdiaghg:para : 1.09s CPU 1.03s WALL ( 1392 calls) Called by h_psi: h_psi:vloc : 72.99s CPU 73.39s WALL ( 709 calls) h_psi:vnl : 16.38s CPU 16.49s WALL ( 709 calls) add_vuspsi : 8.87s CPU 8.86s WALL ( 709 calls) General routines calbec : 10.03s CPU 10.17s WALL ( 852 calls) fft : 0.62s CPU 0.61s WALL ( 356 calls) ffts : 0.07s CPU 0.07s WALL ( 92 calls) fftw : 79.92s CPU 80.30s WALL ( 187492 calls) interpolate : 0.21s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 21.26s CPU 21.02s WALL ( 187940 calls) PWSCF : 2m54.86s CPU 3m 5.62s WALL This run was terminated on: 19: 6:47 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=