Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:38 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 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 66 18 4660 4660 680 Max 67 67 19 4666 4666 689 Sum 2377 2377 665 167907 167907 24623 bravais-lattice index = 14 lattice parameter (alat) = 9.6553 a.u. unit-cell volume = 1736.9608 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.655328 celldm(2)= 1.000000 celldm(3)= 1.929696 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 1.929696 ) 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 0.518216 ) PseudoPot. # 1 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. # 2 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. # 3 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 Cl 7.00 35.45300 Cl( 1.00) Ag 11.00 107.86820 Ag( 1.00) Cs 9.00 132.90550 Cs( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1727388), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1727388), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1727388), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1727388), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1727388), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1727388), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1727388), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1727388), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1727388), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1727388), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 167907 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 1178, 82) NL pseudopotentials 2.95 Mb ( 589, 328) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4666) G-vector shells 0.02 Mb ( 2157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.90 Mb ( 1178, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.82 Mb ( 328, 2, 82) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 67.92280, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 106.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 4.1 total cpu time spent up to now is 34.3 secs total energy = -386.50237796 Ry Harris-Foulkes estimate = -386.72741018 Ry estimated scf accuracy < 0.31999806 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -386.58599518 Ry Harris-Foulkes estimate = -386.64602425 Ry estimated scf accuracy < 0.10608514 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.8 total cpu time spent up to now is 62.3 secs total energy = -386.61238040 Ry Harris-Foulkes estimate = -386.61538965 Ry estimated scf accuracy < 0.00645620 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 7.5 total cpu time spent up to now is 79.5 secs total energy = -386.61414202 Ry Harris-Foulkes estimate = -386.61454667 Ry estimated scf accuracy < 0.00116689 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 5.2 total cpu time spent up to now is 94.7 secs total energy = -386.61443021 Ry Harris-Foulkes estimate = -386.61443504 Ry estimated scf accuracy < 0.00007084 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.8 total cpu time spent up to now is 107.9 secs total energy = -386.61445002 Ry Harris-Foulkes estimate = -386.61445832 Ry estimated scf accuracy < 0.00001771 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.4 total cpu time spent up to now is 121.0 secs total energy = -386.61445480 Ry Harris-Foulkes estimate = -386.61445486 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 139.1 secs total energy = -386.61445529 Ry Harris-Foulkes estimate = -386.61445527 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.1 total cpu time spent up to now is 151.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20997 PWs) bands (ev): -15.3312 -15.3312 -15.3151 -15.3151 -10.6830 -10.6830 -10.2091 -10.2091 -9.8908 -9.8908 -9.8733 -9.8733 -4.1026 -4.1026 -4.0657 -4.0657 -2.7313 -2.7313 -2.6664 -2.6664 -2.6594 -2.6594 -2.5906 -2.5906 -0.2183 -0.2183 -0.1881 -0.1881 0.3255 0.3255 0.4927 0.4927 0.5916 0.5916 0.6079 0.6079 0.9110 0.9110 1.0250 1.0250 1.5683 1.5683 1.6864 1.6864 1.7657 1.7657 1.8514 1.8514 1.9237 1.9237 2.0354 2.0354 2.2537 2.2537 2.5609 2.5609 2.8718 2.8718 2.9020 2.9020 2.9280 2.9280 3.1168 3.1168 3.1990 3.1990 3.5476 3.5476 6.0486 6.0486 6.9914 6.9914 8.2576 8.2576 8.2951 8.2951 9.1627 9.1627 9.3471 9.3471 9.8871 9.8872 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 0.0000 0.0000 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 0.1727 ( 21069 PWs) bands (ev): -15.3298 -15.3298 -15.3164 -15.3164 -10.6840 -10.6840 -10.2091 -10.2091 -9.8932 -9.8932 -9.8698 -9.8698 -4.1143 -4.1143 -4.0518 -4.0518 -2.7671 -2.7671 -2.6535 -2.6535 -2.6137 -2.6137 -2.5971 -2.5971 -0.2174 -0.2174 -0.1854 -0.1854 0.2106 0.2106 0.4926 0.4926 0.5550 0.5550 0.7018 0.7018 0.9166 0.9166 1.0295 1.0295 1.5677 1.5677 1.6957 1.6957 1.7657 1.7657 1.8610 1.8610 1.8771 1.8771 1.9967 1.9967 2.2536 2.2536 2.6247 2.6247 2.8873 2.8873 2.9234 2.9234 2.9516 2.9516 3.0920 3.0920 3.2024 3.2024 3.4830 3.4830 6.3664 6.3664 7.1130 7.1130 8.2400 8.2400 8.4065 8.4065 8.9211 8.9212 8.9558 8.9558 9.4452 9.4452 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 0.0000 0.0000 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 0.1667-0.0000 ( 20987 PWs) bands (ev): -15.3272 -15.3272 -15.3133 -15.3133 -10.6473 -10.6473 -10.2355 -10.2355 -9.8944 -9.8944 -9.8796 -9.8796 -4.1006 -4.1006 -4.0663 -4.0663 -2.7291 -2.7291 -2.6693 -2.6693 -2.6497 -2.6497 -2.5918 -2.5918 -0.2321 -0.2321 -0.1520 -0.1520 0.4138 0.4138 0.4267 0.4267 0.5878 0.5878 0.6331 0.6331 0.8173 0.8173 1.0615 1.0615 1.5092 1.5092 1.5787 1.5787 1.7172 1.7172 1.7511 1.7511 1.8480 1.8480 2.0175 2.0175 2.2889 2.2889 2.5361 2.5361 2.6718 2.6718 2.8535 2.8535 2.9271 2.9271 3.0451 3.0451 3.2986 3.2986 3.4855 3.4855 6.4864 6.4864 7.2975 7.2975 8.5306 8.5306 8.6440 8.6440 9.4176 9.4176 9.6374 9.6374 9.8893 9.8894 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 0.0000 0.0000 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 0.1667 0.1727 ( 20999 PWs) bands (ev): -15.3261 -15.3261 -15.3144 -15.3144 -10.6483 -10.6483 -10.2355 -10.2355 -9.8969 -9.8969 -9.8762 -9.8762 -4.1099 -4.1099 -4.0545 -4.0545 -2.7572 -2.7572 -2.6474 -2.6474 -2.6231 -2.6231 -2.5951 -2.5951 -0.2308 -0.2308 -0.1499 -0.1499 0.2700 0.2700 0.4185 0.4185 0.5529 0.5529 0.7513 0.7513 0.8274 0.8274 1.0650 1.0650 1.5036 1.5036 1.5699 1.5699 1.7081 1.7081 1.7492 1.7492 1.8527 1.8527 1.9909 1.9909 2.2945 2.2945 2.5062 2.5062 2.7160 2.7160 2.8937 2.8937 2.9741 2.9741 3.0331 3.0331 3.3035 3.3035 3.4528 3.4528 6.7708 6.7708 7.4236 7.4236 8.5638 8.5638 8.6667 8.6667 9.1391 9.1391 9.2298 9.2298 9.5110 9.5110 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 0.0000 0.0000 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 0.3333-0.0000 ( 20992 PWs) bands (ev): -15.3185 -15.3185 -15.3104 -15.3104 -10.5520 -10.5520 -10.3127 -10.3127 -9.9010 -9.9010 -9.8928 -9.8928 -4.0932 -4.0932 -4.0711 -4.0711 -2.7229 -2.7229 -2.6788 -2.6788 -2.6287 -2.6287 -2.5921 -2.5921 -0.1602 -0.1602 -0.0103 -0.0103 0.2941 0.2941 0.4655 0.4655 0.5820 0.5820 0.5864 0.5864 0.6743 0.6743 1.0682 1.0682 1.2559 1.2559 1.3964 1.3964 1.5162 1.5162 1.5964 1.5964 1.9106 1.9106 2.0265 2.0265 2.3085 2.3085 2.4091 2.4091 2.6492 2.6492 2.8478 2.8478 2.9433 2.9433 3.0234 3.0234 3.1735 3.1735 3.3157 3.3157 7.3904 7.3904 7.9652 7.9652 9.1678 9.1678 9.3314 9.3314 9.4834 9.4834 9.8997 9.8997 10.1515 10.1515 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 0.0000 0.0000 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 0.3333 0.1727 ( 21001 PWs) bands (ev): -15.3178 -15.3178 -15.3111 -15.3111 -10.5530 -10.5530 -10.3129 -10.3129 -9.9025 -9.9025 -9.8903 -9.8903 -4.0972 -4.0972 -4.0638 -4.0638 -2.7330 -2.7330 -2.6577 -2.6577 -2.6226 -2.6226 -2.5901 -2.5901 -0.1700 -0.1700 -0.0094 -0.0094 0.2611 0.2611 0.3580 0.3580 0.5290 0.5290 0.5746 0.5746 0.8161 0.8161 1.0652 1.0652 1.2609 1.2609 1.3769 1.3769 1.5025 1.5025 1.5885 1.5885 1.9186 1.9186 2.0191 2.0191 2.3041 2.3041 2.3932 2.3932 2.6907 2.6907 2.8970 2.8970 2.9996 2.9996 3.0292 3.0292 3.1629 3.1629 3.3241 3.3241 7.6092 7.6092 8.1066 8.1066 9.1843 9.1843 9.3428 9.3428 9.4059 9.4059 9.6843 9.6843 9.8301 9.8301 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 0.0000 0.0000 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 0.0000 ( 21004 PWs) bands (ev): -15.3116 -15.3116 -15.3116 -15.3116 -10.4279 -10.4279 -10.4279 -10.4279 -9.9017 -9.9017 -9.9017 -9.9017 -4.0816 -4.0816 -4.0816 -4.0816 -2.7042 -2.7042 -2.7042 -2.7042 -2.6023 -2.6023 -2.6023 -2.6023 0.0738 0.0738 0.0738 0.0738 0.2221 0.2221 0.2221 0.2221 0.5772 0.5772 0.5772 0.5772 0.7419 0.7419 0.7419 0.7419 1.3141 1.3141 1.3141 1.3141 1.5056 1.5056 1.5056 1.5056 1.9849 1.9849 1.9849 1.9849 2.3349 2.3349 2.3349 2.3349 2.7945 2.7945 2.7945 2.7945 2.9538 2.9538 2.9538 2.9538 3.1549 3.1549 3.1549 3.1549 8.1182 8.1182 8.1182 8.1182 9.4799 9.4799 9.4799 9.4799 9.6726 9.6726 9.6726 9.6726 10.6287 10.6287 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 0.0000 0.0000 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 0.1727 ( 20962 PWs) bands (ev): -15.3116 -15.3116 -15.3116 -15.3116 -10.4286 -10.4286 -10.4286 -10.4286 -9.9012 -9.9012 -9.9012 -9.9012 -4.0797 -4.0797 -4.0797 -4.0797 -2.6981 -2.6981 -2.6981 -2.6981 -2.5981 -2.5981 -2.5981 -2.5981 0.0402 0.0402 0.0402 0.0402 0.2236 0.2236 0.2236 0.2236 0.4993 0.4993 0.4993 0.4993 0.8200 0.8200 0.8200 0.8200 1.2881 1.2881 1.2881 1.2881 1.4944 1.4944 1.4944 1.4944 1.9901 1.9901 1.9901 1.9901 2.3413 2.3413 2.3413 2.3413 2.8376 2.8376 2.8376 2.8376 2.9756 2.9756 2.9756 2.9756 3.1661 3.1661 3.1661 3.1661 8.2676 8.2676 8.2676 8.2676 9.4921 9.4921 9.4921 9.4921 9.7395 9.7395 9.7395 9.7395 10.2675 10.2676 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 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 21007 PWs) bands (ev): -15.3236 -15.3236 -15.3115 -15.3115 -10.6148 -10.6148 -10.2567 -10.2567 -9.8959 -9.8959 -9.8835 -9.8835 -4.1036 -4.1036 -4.0737 -4.0737 -2.7354 -2.7354 -2.6822 -2.6822 -2.6523 -2.6523 -2.6015 -2.6015 -0.3316 -0.3316 -0.0331 -0.0331 0.4067 0.4067 0.4692 0.4692 0.5793 0.5793 0.5907 0.5907 0.6917 0.6917 1.1910 1.1910 1.4156 1.4156 1.4696 1.4696 1.6542 1.6542 1.8117 1.8117 1.8782 1.8782 1.9369 1.9369 2.3271 2.3271 2.5134 2.5134 2.6433 2.6433 2.6964 2.6964 2.8456 2.8456 3.0017 3.0017 3.4021 3.4021 3.5409 3.5409 6.7996 6.7996 7.5781 7.5781 8.8004 8.8004 8.8864 8.8864 9.6674 9.6674 9.6873 9.6874 9.7655 9.7655 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 0.0000 0.0000 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 = 0.1667 0.1667 0.1727 ( 21001 PWs) bands (ev): -15.3226 -15.3226 -15.3125 -15.3125 -10.6158 -10.6158 -10.2567 -10.2567 -9.8985 -9.8985 -9.8801 -9.8801 -4.1112 -4.1112 -4.0632 -4.0632 -2.7606 -2.7606 -2.6485 -2.6485 -2.6386 -2.6386 -2.6050 -2.6050 -0.3341 -0.3341 -0.0313 -0.0313 0.3131 0.3131 0.4087 0.4087 0.4795 0.4795 0.6373 0.6373 0.8412 0.8412 1.1896 1.1896 1.4087 1.4087 1.4565 1.4565 1.6562 1.6562 1.7972 1.7972 1.8839 1.8839 1.9346 1.9346 2.3484 2.3484 2.4739 2.4739 2.6334 2.6334 2.6926 2.6926 2.9178 2.9178 3.0596 3.0596 3.3833 3.3833 3.5423 3.5423 7.0627 7.0627 7.7018 7.7018 8.7667 8.7667 8.9068 8.9068 9.3107 9.3107 9.4096 9.4096 9.5794 9.5794 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 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 21011 PWs) bands (ev): -15.3157 -15.3157 -15.3087 -15.3087 -10.5290 -10.5290 -10.3205 -10.3205 -9.8983 -9.8983 -9.8916 -9.8916 -4.1081 -4.1081 -4.0894 -4.0894 -2.7418 -2.7418 -2.7011 -2.7011 -2.6605 -2.6605 -2.6330 -2.6330 -0.3393 -0.3393 0.1181 0.1181 0.1849 0.1849 0.3882 0.3882 0.5574 0.5574 0.5840 0.5840 0.7836 0.7836 1.1952 1.1952 1.3265 1.3265 1.3748 1.3748 1.5253 1.5253 1.6029 1.6029 1.9520 1.9520 1.9886 1.9886 2.3350 2.3350 2.4078 2.4078 2.5672 2.5672 2.6672 2.6672 2.8212 2.8212 3.1201 3.1201 3.2463 3.2463 3.5511 3.5511 7.5299 7.5299 8.1671 8.1671 9.2248 9.2248 9.3306 9.3306 9.4759 9.4759 9.9055 9.9055 9.9801 9.9802 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 0.0000 0.0000 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 = 0.1667 0.3333 0.1727 ( 20996 PWs) bands (ev): -15.3151 -15.3151 -15.3093 -15.3093 -10.5298 -10.5298 -10.3207 -10.3207 -9.9002 -9.9002 -9.8891 -9.8891 -4.1111 -4.1111 -4.0828 -4.0828 -2.7551 -2.7551 -2.6786 -2.6786 -2.6489 -2.6489 -2.6313 -2.6313 -0.3554 -0.3554 0.1086 0.1086 0.1524 0.1524 0.3705 0.3705 0.4340 0.4340 0.5651 0.5651 0.9195 0.9195 1.2033 1.2033 1.3215 1.3215 1.3550 1.3550 1.5238 1.5238 1.5998 1.5998 1.9534 1.9534 1.9940 1.9940 2.3290 2.3290 2.4119 2.4119 2.5532 2.5532 2.6507 2.6507 2.9192 2.9192 3.1626 3.1626 3.2620 3.2620 3.5530 3.5530 7.7343 7.7343 8.2753 8.2753 9.1741 9.1741 9.2941 9.2941 9.5052 9.5052 9.6472 9.6473 9.8590 9.8590 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 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 21000 PWs) bands (ev): -15.3095 -15.3095 -15.3095 -15.3095 -10.4195 -10.4195 -10.4191 -10.4191 -9.8975 -9.8975 -9.8975 -9.8975 -4.1077 -4.1077 -4.0994 -4.0994 -2.7266 -2.7266 -2.7244 -2.7244 -2.6664 -2.6664 -2.6522 -2.6522 -0.1634 -0.1634 -0.1607 -0.1607 0.2730 0.2730 0.3394 0.3394 0.5729 0.5729 0.5792 0.5792 0.9033 0.9033 0.9162 0.9162 1.3567 1.3567 1.3777 1.3777 1.4844 1.4844 1.5491 1.5491 1.9955 1.9955 2.0030 2.0030 2.3219 2.3219 2.3609 2.3609 2.5527 2.5527 2.6463 2.6463 2.9551 2.9551 2.9849 2.9849 3.3150 3.3150 3.4388 3.4388 8.2047 8.2047 8.2124 8.2124 9.2114 9.2114 9.2127 9.2127 9.8745 9.8745 9.8764 9.8764 10.2782 10.2786 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 0.0000 0.0000 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 = 0.1667-0.5000 0.1727 ( 20976 PWs) bands (ev): -15.3095 -15.3095 -15.3095 -15.3095 -10.4200 -10.4200 -10.4196 -10.4196 -9.8973 -9.8973 -9.8972 -9.8972 -4.1052 -4.1052 -4.0980 -4.0980 -2.7291 -2.7291 -2.7160 -2.7160 -2.6637 -2.6637 -2.6364 -2.6364 -0.1971 -0.1971 -0.1876 -0.1876 0.2564 0.2564 0.3407 0.3407 0.5080 0.5080 0.5188 0.5188 0.9661 0.9661 0.9787 0.9787 1.3309 1.3309 1.3598 1.3598 1.4866 1.4866 1.5443 1.5443 1.9893 1.9893 2.0167 2.0167 2.3465 2.3465 2.3497 2.3497 2.5420 2.5420 2.6422 2.6422 3.0422 3.0422 3.0497 3.0497 3.3184 3.3184 3.4423 3.4423 8.3314 8.3314 8.3435 8.3435 9.2558 9.2558 9.2645 9.2645 9.7742 9.7742 9.7870 9.7870 10.1008 10.1011 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 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 20976 PWs) bands (ev): -15.3097 -15.3097 -15.3056 -15.3056 -10.4704 -10.4704 -10.3487 -10.3487 -9.8928 -9.8928 -9.8893 -9.8893 -4.1378 -4.1378 -4.1258 -4.1258 -2.7792 -2.7792 -2.7437 -2.7437 -2.7259 -2.7259 -2.7084 -2.7084 -0.4855 -0.4855 -0.1963 -0.1963 0.2941 0.2941 0.4041 0.4041 0.5695 0.5695 0.5829 0.5829 0.9922 0.9922 1.2761 1.2761 1.3744 1.3744 1.4099 1.4099 1.5167 1.5167 1.5650 1.5650 1.9467 1.9467 2.0105 2.0105 2.3495 2.3495 2.3687 2.3687 2.5130 2.5130 2.5567 2.5567 2.7921 2.7921 3.0587 3.0587 3.4412 3.4412 3.7681 3.7681 7.8939 7.8939 8.5139 8.5139 8.8364 8.8364 8.9993 8.9993 9.9700 9.9700 10.1413 10.1413 10.2704 10.2704 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 0.0000 0.0000 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 = 0.3333 0.3333 0.1727 ( 20974 PWs) bands (ev): -15.3093 -15.3093 -15.3059 -15.3059 -10.4709 -10.4709 -10.3487 -10.3487 -9.8945 -9.8945 -9.8876 -9.8876 -4.1382 -4.1382 -4.1215 -4.1215 -2.7929 -2.7929 -2.7357 -2.7357 -2.7147 -2.7147 -2.6849 -2.6849 -0.5159 -0.5159 -0.2350 -0.2350 0.2926 0.2926 0.3967 0.3967 0.4766 0.4766 0.5536 0.5536 1.0873 1.0873 1.2807 1.2807 1.3801 1.3801 1.3991 1.3991 1.5158 1.5158 1.5585 1.5585 1.9470 1.9470 2.0115 2.0115 2.3244 2.3244 2.3930 2.3930 2.4952 2.4952 2.5473 2.5473 2.8973 2.8973 3.1217 3.1217 3.4570 3.4570 3.7690 3.7690 8.0597 8.0597 8.4782 8.4782 9.0650 9.0650 9.0994 9.0994 9.5565 9.5565 9.7637 9.7637 10.1811 10.1811 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 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 21008 PWs) bands (ev): -15.3054 -15.3054 -15.3054 -15.3054 -10.4021 -10.4021 -10.4017 -10.4017 -9.8890 -9.8890 -9.8890 -9.8890 -4.1525 -4.1525 -4.1441 -4.1441 -2.7874 -2.7874 -2.7822 -2.7822 -2.7587 -2.7587 -2.7366 -2.7366 -0.4495 -0.4495 -0.4372 -0.4372 0.3773 0.3773 0.4235 0.4235 0.5770 0.5770 0.5786 0.5786 1.1344 1.1344 1.1566 1.1566 1.3558 1.3558 1.4428 1.4428 1.5293 1.5293 1.5766 1.5766 1.9965 1.9965 2.0081 2.0081 2.3435 2.3435 2.3535 2.3535 2.5144 2.5144 2.5466 2.5466 2.8598 2.8598 2.8798 2.8798 3.6757 3.6757 3.7298 3.7298 8.3293 8.3293 8.3404 8.3404 8.7570 8.7570 8.7575 8.7575 10.3348 10.3349 10.3365 10.3365 10.4146 10.4147 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 0.0000 0.0000 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 = 0.3333-0.5000 0.1727 ( 20976 PWs) bands (ev): -15.3054 -15.3054 -15.3054 -15.3054 -10.4023 -10.4023 -10.4019 -10.4019 -9.8892 -9.8892 -9.8891 -9.8891 -4.1499 -4.1499 -4.1425 -4.1425 -2.8002 -2.8002 -2.7896 -2.7896 -2.7340 -2.7340 -2.7087 -2.7087 -0.4842 -0.4842 -0.4791 -0.4791 0.3694 0.3694 0.4242 0.4242 0.5244 0.5244 0.5304 0.5304 1.1773 1.1773 1.1879 1.1879 1.3570 1.3570 1.4462 1.4462 1.5214 1.5214 1.5569 1.5569 1.9903 1.9903 2.0089 2.0089 2.3391 2.3391 2.3551 2.3551 2.5161 2.5161 2.5440 2.5440 2.9486 2.9486 2.9791 2.9791 3.6787 3.6787 3.7339 3.7339 8.4173 8.4173 8.4324 8.4324 8.8905 8.8905 8.8953 8.8953 9.6893 9.6893 9.6893 9.6893 10.4477 10.4478 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 0.0000 0.0000 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 0.0000 ( 20936 PWs) bands (ev): -15.3033 -15.3033 -15.3033 -15.3033 -10.3932 -10.3932 -10.3932 -10.3932 -9.8847 -9.8847 -9.8847 -9.8847 -4.1709 -4.1709 -4.1709 -4.1709 -2.8308 -2.8308 -2.8308 -2.8308 -2.7718 -2.7718 -2.7718 -2.7718 -0.5527 -0.5527 -0.5527 -0.5527 0.4561 0.4561 0.4561 0.4561 0.5775 0.5775 0.5775 0.5775 1.1803 1.1803 1.1803 1.1803 1.4020 1.4020 1.4020 1.4020 1.6240 1.6240 1.6240 1.6240 1.9927 1.9927 1.9927 1.9927 2.3601 2.3601 2.3601 2.3601 2.5444 2.5444 2.5444 2.5444 2.8028 2.8028 2.8028 2.8028 3.8431 3.8431 3.8431 3.8431 8.3590 8.3590 8.3590 8.3590 8.5714 8.5714 8.5714 8.5714 10.7746 10.7746 10.7747 10.7747 10.8466 10.8467 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 0.0000 0.0000 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 0.1727 ( 21032 PWs) bands (ev): -15.3033 -15.3033 -15.3033 -15.3033 -10.3932 -10.3932 -10.3932 -10.3932 -9.8851 -9.8851 -9.8851 -9.8851 -4.1688 -4.1688 -4.1688 -4.1688 -2.8398 -2.8398 -2.8398 -2.8398 -2.7447 -2.7447 -2.7447 -2.7447 -0.5941 -0.5941 -0.5941 -0.5941 0.4561 0.4561 0.4561 0.4561 0.5320 0.5320 0.5320 0.5320 1.1992 1.1992 1.1992 1.1992 1.4078 1.4078 1.4078 1.4078 1.6021 1.6021 1.6021 1.6021 1.9894 1.9894 1.9894 1.9894 2.3631 2.3631 2.3631 2.3631 2.5519 2.5519 2.5519 2.5519 2.9083 2.9083 2.9083 2.9083 3.8430 3.8430 3.8430 3.8430 8.4619 8.4619 8.4619 8.4619 8.7004 8.7004 8.7004 8.7004 9.6886 9.6886 9.6886 9.6886 10.6533 10.6534 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 0.0000 0.0000 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 4.3158 ev ! total energy = -386.61445530 Ry Harris-Foulkes estimate = -386.61445530 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.57701856 Ry hartree contribution = 119.14905633 Ry xc contribution = -100.82550654 Ry ewald contribution = -242.36098652 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAgCl2.save init_run : 4.10s CPU 4.33s WALL ( 1 calls) electrons : 140.24s CPU 144.46s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.37s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 121.84s CPU 124.39s WALL ( 10 calls) sum_band : 15.32s CPU 16.20s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 3.21s CPU 4.06s WALL ( 10 calls) mix_rho : 0.08s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.92s WALL ( 420 calls) cegterg : 106.81s CPU 109.15s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.54s WALL ( 200 calls) addusdens : 0.89s CPU 1.71s WALL ( 10 calls) Called by *egterg: h_psi : 71.40s CPU 71.77s WALL ( 1056 calls) s_psi : 7.84s CPU 7.74s WALL ( 1056 calls) g_psi : 0.20s CPU 0.23s WALL ( 836 calls) cdiaghg : 13.12s CPU 13.33s WALL ( 1016 calls) cegterg:over : 6.37s CPU 6.38s WALL ( 836 calls) cegterg:upda : 5.57s CPU 5.56s WALL ( 836 calls) cegterg:last : 1.74s CPU 1.72s WALL ( 201 calls) cdiaghg:chol : 0.68s CPU 0.81s WALL ( 1016 calls) cdiaghg:inve : 0.61s CPU 0.57s WALL ( 1016 calls) cdiaghg:para : 1.12s CPU 1.03s WALL ( 2032 calls) Called by h_psi: h_psi:vloc : 53.11s CPU 53.59s WALL ( 1056 calls) h_psi:vnl : 17.83s CPU 17.73s WALL ( 1056 calls) add_vuspsi : 9.79s CPU 9.83s WALL ( 1056 calls) General routines calbec : 10.64s CPU 10.44s WALL ( 1256 calls) fft : 0.12s CPU 0.12s WALL ( 192 calls) fftw : 58.51s CPU 59.13s WALL ( 226288 calls) Parallel routines fft_scatter : 18.43s CPU 18.24s WALL ( 226480 calls) PWSCF : 2m30.88s CPU 2m38.28s WALL This run was terminated on: 19:16:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=