Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 16:37:20 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 42 29 8 1087 645 102 Max 43 30 9 1090 660 107 Sum 1519 1069 313 39189 23505 3767 bravais-lattice index = 14 lattice parameter (alat) = 9.2387 a.u. unit-cell volume = 557.6024 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 9.238750 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 In 13.00 114.81800 In( 1.00) Ag 11.00 107.86820 Ag( 1.00) Y 11.00 88.90590 Y( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 39189 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 174, 56) NL pseudopotentials 0.18 Mb ( 87, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1088) G-vector shells 0.00 Mb ( 300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 174, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 45.99220, renormalised to 46.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 4.4 total cpu time spent up to now is 12.5 secs total energy = -392.36053610 Ry Harris-Foulkes estimate = -392.39624670 Ry estimated scf accuracy < 0.05591532 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.5 total cpu time spent up to now is 16.1 secs total energy = -392.36913798 Ry Harris-Foulkes estimate = -392.38933249 Ry estimated scf accuracy < 0.03542517 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-05, avg # of iterations = 2.5 total cpu time spent up to now is 19.6 secs total energy = -392.37805821 Ry Harris-Foulkes estimate = -392.38036663 Ry estimated scf accuracy < 0.00483603 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.4 total cpu time spent up to now is 23.0 secs total energy = -392.37920729 Ry Harris-Foulkes estimate = -392.37939193 Ry estimated scf accuracy < 0.00038393 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 3.8 total cpu time spent up to now is 26.9 secs total energy = -392.37930446 Ry Harris-Foulkes estimate = -392.37931507 Ry estimated scf accuracy < 0.00002702 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 3.2 total cpu time spent up to now is 30.4 secs total energy = -392.37931057 Ry Harris-Foulkes estimate = -392.37931045 Ry estimated scf accuracy < 0.00000042 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 3.2 total cpu time spent up to now is 34.1 secs total energy = -392.37931070 Ry Harris-Foulkes estimate = -392.37931069 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.7 total cpu time spent up to now is 37.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -29.9321 -29.9321 -10.9603 -10.9603 -9.5318 -9.5318 -9.5318 -9.5318 -2.0062 -2.0062 -2.0062 -2.0062 -1.1621 -1.1621 -1.1586 -1.1586 -1.1586 -1.1586 4.5278 4.5278 7.1659 7.1659 7.1659 7.1659 7.1979 7.1979 7.1979 7.1979 7.4667 7.4667 8.0812 8.0812 8.0812 8.0812 8.3473 8.3473 8.6532 8.6532 8.6532 8.6532 12.5692 12.5692 12.7386 12.7386 12.7386 12.7386 15.2668 15.2670 15.2902 15.2902 15.2902 15.2902 15.3861 15.3861 15.7022 15.7023 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 0.9967 0.9967 0.0012 0.0012 0.0012 0.0012 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 0.2041 ( 2917 PWs) bands (ev): -29.9318 -29.9318 -10.9625 -10.9625 -9.5372 -9.5372 -9.5328 -9.5328 -2.0041 -2.0041 -2.0039 -2.0039 -1.1610 -1.1610 -1.1562 -1.1562 -1.1539 -1.1539 4.8215 4.8215 7.1235 7.1235 7.1392 7.1392 7.2495 7.2495 7.3299 7.3299 7.4907 7.4907 8.0551 8.0551 8.0823 8.0823 8.3264 8.3264 8.5223 8.5223 8.5454 8.5454 11.4071 11.4071 12.6518 12.6518 12.7769 12.7769 14.4203 14.4203 14.5040 14.5040 14.5808 14.5808 16.7093 16.7094 16.8913 16.8924 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 0.4105 0.4105 0.0001 0.0001 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 0.4082 ( 2929 PWs) bands (ev): -29.9313 -29.9313 -10.9667 -10.9667 -9.5478 -9.5478 -9.5346 -9.5346 -1.9995 -1.9995 -1.9991 -1.9991 -1.1582 -1.1582 -1.1513 -1.1513 -1.1443 -1.1443 5.5504 5.5504 7.1786 7.1786 7.2285 7.2285 7.3727 7.3727 7.4968 7.4968 7.5786 7.5786 7.9902 7.9902 8.0453 8.0453 8.2063 8.2063 8.2307 8.2307 8.3079 8.3079 9.6147 9.6147 12.4806 12.4806 12.5941 12.5941 14.1693 14.1693 14.6734 14.6734 14.7437 14.7437 15.8062 15.8062 17.4855 17.4856 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 0.9798 0.9798 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 ( 2938 PWs) bands (ev): -29.9310 -29.9310 -10.9688 -10.9688 -9.5530 -9.5530 -9.5356 -9.5356 -1.9973 -1.9973 -1.9964 -1.9964 -1.1566 -1.1566 -1.1488 -1.1488 -1.1396 -1.1396 6.0451 6.0451 7.2345 7.2345 7.3548 7.3548 7.5991 7.5991 7.6356 7.6356 7.7394 7.7394 7.7810 7.7810 7.9358 7.9358 8.0934 8.0934 8.1177 8.1177 8.1669 8.1669 8.6533 8.6533 12.3334 12.3334 12.4285 12.4285 14.2218 14.2218 14.8779 14.8779 15.3064 15.3064 15.3442 15.3442 16.4681 16.4682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2917 PWs) bands (ev): -29.9318 -29.9318 -10.9625 -10.9625 -9.5372 -9.5372 -9.5328 -9.5328 -2.0041 -2.0041 -2.0039 -2.0039 -1.1610 -1.1610 -1.1562 -1.1562 -1.1539 -1.1539 4.8215 4.8215 7.1235 7.1235 7.1392 7.1392 7.2495 7.2495 7.3299 7.3299 7.4907 7.4907 8.0551 8.0551 8.0823 8.0823 8.3264 8.3264 8.5223 8.5223 8.5454 8.5454 11.4071 11.4071 12.6518 12.6518 12.7769 12.7769 14.4203 14.4203 14.5040 14.5040 14.5808 14.5808 16.7092 16.7092 16.8912 16.8912 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 0.4105 0.4105 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2922 PWs) bands (ev): -29.9317 -29.9317 -10.9631 -10.9631 -9.5382 -9.5382 -9.5335 -9.5335 -2.0057 -2.0057 -2.0018 -2.0018 -1.1619 -1.1619 -1.1553 -1.1553 -1.1528 -1.1528 4.9161 4.9161 6.9946 6.9946 7.1967 7.1967 7.2772 7.2772 7.3789 7.3789 7.4992 7.4992 8.0610 8.0610 8.0756 8.0756 8.3196 8.3196 8.3794 8.3794 8.6452 8.6452 12.1479 12.1479 12.2416 12.2416 12.2495 12.2495 13.0186 13.0186 15.2112 15.2112 15.5440 15.5440 16.3450 16.3450 16.5552 16.5553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2933 PWs) bands (ev): -29.9313 -29.9313 -10.9664 -10.9664 -9.5457 -9.5457 -9.5357 -9.5357 -2.0031 -2.0031 -1.9985 -1.9985 -1.1604 -1.1604 -1.1513 -1.1513 -1.1474 -1.1474 5.4770 5.4770 6.9718 6.9718 7.2638 7.2638 7.3525 7.3525 7.5234 7.5234 7.6014 7.6014 7.9653 7.9653 8.0517 8.0517 8.1554 8.1554 8.2786 8.2786 8.5097 8.5097 10.4825 10.4825 12.0409 12.0409 12.1190 12.1190 13.3173 13.3173 15.0897 15.0897 15.3698 15.3698 16.1674 16.1674 16.7829 16.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2937 PWs) bands (ev): -29.9309 -29.9309 -10.9691 -10.9691 -9.5514 -9.5514 -9.5378 -9.5378 -1.9987 -1.9987 -1.9974 -1.9974 -1.1573 -1.1573 -1.1491 -1.1491 -1.1425 -1.1425 5.9937 5.9937 7.2266 7.2266 7.3764 7.3764 7.4160 7.4160 7.6129 7.6129 7.7225 7.7225 7.8920 7.8920 7.9700 7.9700 8.0783 8.0783 8.2400 8.2400 8.3929 8.3929 8.9982 8.9982 11.5706 11.5706 12.2103 12.2103 13.8829 13.8829 15.0953 15.0953 15.3046 15.3046 15.6635 15.6635 16.2461 16.2462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2936 PWs) bands (ev): -29.9310 -29.9310 -10.9685 -10.9685 -9.5500 -9.5500 -9.5376 -9.5376 -1.9998 -1.9998 -1.9970 -1.9970 -1.1571 -1.1571 -1.1503 -1.1503 -1.1428 -1.1428 5.8667 5.8667 7.2159 7.2159 7.3276 7.3276 7.4168 7.4168 7.6077 7.6077 7.7255 7.7255 7.9095 7.9095 8.0285 8.0285 8.0670 8.0670 8.1410 8.1410 8.2850 8.2850 9.4516 9.4516 11.2004 11.2004 12.6293 12.6293 14.4930 14.4930 14.7206 14.7206 15.1079 15.1079 15.5793 15.5793 16.3390 16.3390 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 0.7842 0.7842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2938 PWs) bands (ev): -29.9315 -29.9315 -10.9652 -10.9652 -9.5431 -9.5431 -9.5349 -9.5349 -2.0031 -2.0031 -1.9998 -1.9998 -1.1596 -1.1596 -1.1538 -1.1538 -1.1482 -1.1482 5.2542 5.2542 7.0724 7.0724 7.1950 7.1950 7.3209 7.3209 7.4480 7.4480 7.5744 7.5744 8.0166 8.0166 8.0526 8.0526 8.2768 8.2768 8.2991 8.2991 8.4409 8.4409 10.9953 10.9953 11.1790 11.1790 13.4293 13.4293 13.5225 13.5225 14.8314 14.8314 15.4717 15.4717 16.0951 16.0951 16.4472 16.4472 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 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 0.3849-0.1361 ( 2929 PWs) bands (ev): -29.9313 -29.9313 -10.9667 -10.9667 -9.5478 -9.5478 -9.5346 -9.5346 -1.9995 -1.9995 -1.9990 -1.9990 -1.1582 -1.1582 -1.1513 -1.1513 -1.1443 -1.1443 5.5504 5.5504 7.1786 7.1786 7.2285 7.2285 7.3727 7.3727 7.4968 7.4968 7.5786 7.5786 7.9902 7.9902 8.0453 8.0453 8.2063 8.2063 8.2307 8.2307 8.3079 8.3079 9.6147 9.6147 12.4806 12.4806 12.5941 12.5941 14.1693 14.1693 14.6734 14.6734 14.7437 14.7437 15.8062 15.8062 17.4855 17.4856 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 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2933 PWs) bands (ev): -29.9313 -29.9313 -10.9664 -10.9664 -9.5457 -9.5457 -9.5357 -9.5357 -2.0031 -2.0031 -1.9985 -1.9985 -1.1604 -1.1604 -1.1513 -1.1513 -1.1474 -1.1474 5.4770 5.4770 6.9718 6.9718 7.2638 7.2638 7.3525 7.3525 7.5234 7.5234 7.6014 7.6014 7.9653 7.9653 8.0517 8.0517 8.1554 8.1554 8.2786 8.2786 8.5097 8.5097 10.4825 10.4825 12.0409 12.0409 12.1190 12.1190 13.3173 13.3173 15.0897 15.0897 15.3698 15.3698 16.1674 16.1674 16.7829 16.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2918 PWs) bands (ev): -29.9310 -29.9310 -10.9678 -10.9678 -9.5487 -9.5487 -9.5367 -9.5367 -2.0046 -2.0046 -1.9981 -1.9981 -1.1630 -1.1630 -1.1499 -1.1499 -1.1470 -1.1470 5.7480 5.7480 6.8839 6.8839 7.2687 7.2687 7.3748 7.3748 7.5978 7.5978 7.6992 7.6992 7.8322 7.8322 8.0730 8.0730 8.0995 8.0995 8.2985 8.2985 8.6391 8.6391 11.1536 11.1536 11.6972 11.6972 11.8351 11.8351 11.8664 11.8664 15.0447 15.0447 15.6845 15.6845 16.0430 16.0430 16.1450 16.1450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2937 PWs) bands (ev): -29.9308 -29.9308 -10.9696 -10.9696 -9.5512 -9.5512 -9.5394 -9.5394 -2.0025 -2.0025 -1.9985 -1.9985 -1.1613 -1.1613 -1.1508 -1.1508 -1.1443 -1.1443 5.9795 5.9795 7.1477 7.1477 7.3040 7.3040 7.3684 7.3684 7.6055 7.6055 7.7887 7.7887 7.8793 7.8793 7.9452 7.9452 8.2272 8.2272 8.4059 8.4059 8.5520 8.5520 10.1336 10.1336 10.6518 10.6518 11.9285 11.9285 12.6034 12.6034 15.2040 15.2040 15.3106 15.3106 15.5799 15.5799 16.0137 16.0137 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 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2950 PWs) bands (ev): -29.9308 -29.9308 -10.9699 -10.9699 -9.5502 -9.5502 -9.5414 -9.5414 -1.9994 -1.9994 -1.9986 -1.9986 -1.1574 -1.1574 -1.1506 -1.1506 -1.1435 -1.1435 6.0241 6.0241 7.2368 7.2368 7.3793 7.3793 7.4328 7.4328 7.6075 7.6075 7.7605 7.7605 7.9011 7.9011 7.9900 7.9900 8.1408 8.1408 8.2621 8.2621 8.7870 8.7870 9.4639 9.4639 10.1340 10.1340 12.2434 12.2434 13.3596 13.3596 14.8998 14.8998 15.4766 15.4766 15.7325 15.7325 16.1587 16.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2936 PWs) bands (ev): -29.9310 -29.9310 -10.9685 -10.9685 -9.5500 -9.5500 -9.5376 -9.5376 -1.9998 -1.9998 -1.9970 -1.9970 -1.1571 -1.1571 -1.1503 -1.1503 -1.1428 -1.1428 5.8667 5.8667 7.2159 7.2159 7.3276 7.3276 7.4168 7.4168 7.6077 7.6077 7.7255 7.7255 7.9095 7.9095 8.0285 8.0285 8.0670 8.0670 8.1410 8.1410 8.2850 8.2850 9.4516 9.4516 11.2004 11.2004 12.6293 12.6293 14.4930 14.4930 14.7206 14.7206 15.1079 15.1079 15.5793 15.5793 16.3390 16.3390 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 0.7842 0.7842 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 ( 2938 PWs) bands (ev): -29.9310 -29.9310 -10.9688 -10.9688 -9.5530 -9.5530 -9.5356 -9.5356 -1.9973 -1.9973 -1.9964 -1.9964 -1.1566 -1.1566 -1.1488 -1.1488 -1.1396 -1.1396 6.0451 6.0451 7.2345 7.2345 7.3548 7.3548 7.5991 7.5991 7.6356 7.6356 7.7394 7.7394 7.7810 7.7810 7.9358 7.9358 8.0934 8.0934 8.1177 8.1177 8.1669 8.1669 8.6533 8.6533 12.3334 12.3334 12.4285 12.4285 14.2218 14.2218 14.8779 14.8779 15.3064 15.3064 15.3442 15.3442 16.4681 16.4682 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 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 ( 2937 PWs) bands (ev): -29.9309 -29.9309 -10.9691 -10.9691 -9.5514 -9.5514 -9.5378 -9.5378 -1.9987 -1.9987 -1.9974 -1.9974 -1.1573 -1.1573 -1.1491 -1.1491 -1.1425 -1.1425 5.9937 5.9937 7.2266 7.2266 7.3764 7.3764 7.4160 7.4160 7.6129 7.6129 7.7225 7.7225 7.8920 7.8920 7.9700 7.9700 8.0783 8.0783 8.2400 8.2400 8.3929 8.3929 8.9982 8.9982 11.5706 11.5706 12.2103 12.2103 13.8829 13.8829 15.0953 15.0953 15.3046 15.3046 15.6635 15.6636 16.2461 16.2463 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 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 0.6124 ( 2937 PWs) bands (ev): -29.9308 -29.9308 -10.9696 -10.9696 -9.5512 -9.5512 -9.5394 -9.5394 -2.0025 -2.0025 -1.9985 -1.9985 -1.1613 -1.1613 -1.1508 -1.1508 -1.1443 -1.1443 5.9795 5.9795 7.1477 7.1477 7.3040 7.3040 7.3684 7.3684 7.6055 7.6055 7.7887 7.7887 7.8793 7.8793 7.9452 7.9452 8.2272 8.2272 8.4059 8.4059 8.5520 8.5520 10.1336 10.1336 10.6518 10.6518 11.9285 11.9285 12.6034 12.6034 15.2040 15.2040 15.3106 15.3106 15.5799 15.5799 16.0138 16.0138 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 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2954 PWs) bands (ev): -29.9307 -29.9307 -10.9699 -10.9699 -9.5529 -9.5529 -9.5384 -9.5384 -2.0046 -2.0046 -1.9991 -1.9991 -1.1641 -1.1641 -1.1529 -1.1529 -1.1433 -1.1433 5.9710 5.9710 7.1976 7.1976 7.2945 7.2945 7.3063 7.3063 7.7516 7.7516 7.8294 7.8294 7.8342 7.8342 7.9466 7.9466 8.2919 8.2919 8.3010 8.3010 8.6791 8.6791 9.9397 9.9397 11.5518 11.5518 11.7845 11.7845 11.8537 11.8537 14.9561 14.9561 15.0844 15.0844 15.4104 15.4104 15.4855 15.4855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2933 PWs) bands (ev): -29.9313 -29.9313 -10.9664 -10.9664 -9.5457 -9.5457 -9.5357 -9.5357 -2.0031 -2.0031 -1.9985 -1.9985 -1.1604 -1.1604 -1.1513 -1.1513 -1.1474 -1.1474 5.4770 5.4770 6.9718 6.9718 7.2638 7.2638 7.3525 7.3525 7.5234 7.5234 7.6014 7.6014 7.9653 7.9653 8.0517 8.0517 8.1554 8.1554 8.2786 8.2786 8.5097 8.5097 10.4825 10.4825 12.0409 12.0409 12.1190 12.1190 13.3173 13.3173 15.0897 15.0897 15.3698 15.3698 16.1674 16.1674 16.7829 16.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2938 PWs) bands (ev): -29.9315 -29.9315 -10.9652 -10.9652 -9.5431 -9.5431 -9.5349 -9.5349 -2.0031 -2.0031 -1.9998 -1.9998 -1.1596 -1.1596 -1.1538 -1.1538 -1.1482 -1.1482 5.2542 5.2542 7.0724 7.0724 7.1950 7.1950 7.3209 7.3209 7.4480 7.4480 7.5744 7.5744 8.0166 8.0166 8.0526 8.0526 8.2768 8.2768 8.2991 8.2991 8.4409 8.4409 10.9953 10.9953 11.1790 11.1790 13.4293 13.4293 13.5225 13.5225 14.8314 14.8314 15.4717 15.4717 16.0951 16.0951 16.4472 16.4472 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 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 0.2887-0.8165 ( 2954 PWs) bands (ev): -29.9309 -29.9309 -10.9687 -10.9687 -9.5493 -9.5493 -9.5390 -9.5390 -2.0017 -2.0017 -1.9977 -1.9977 -1.1595 -1.1595 -1.1495 -1.1495 -1.1452 -1.1452 5.8812 5.8812 7.0798 7.0798 7.3329 7.3329 7.3975 7.3975 7.6108 7.6108 7.7469 7.7469 7.8611 7.8611 8.0010 8.0010 8.1664 8.1664 8.2610 8.2610 8.3809 8.3809 10.3637 10.3637 10.5593 10.5593 12.0223 12.0223 13.5923 13.5923 15.0221 15.0221 15.2820 15.2820 15.9005 15.9005 16.3029 16.3029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2944 PWs) bands (ev): -29.9308 -29.9308 -10.9699 -10.9699 -9.5502 -9.5502 -9.5414 -9.5414 -1.9993 -1.9993 -1.9986 -1.9986 -1.1580 -1.1580 -1.1492 -1.1492 -1.1442 -1.1442 6.0375 6.0375 7.2051 7.2051 7.3641 7.3641 7.3959 7.3959 7.6461 7.6461 7.7596 7.7596 7.9493 7.9493 7.9921 7.9921 8.1334 8.1334 8.2063 8.2063 8.9161 8.9161 9.2060 9.2060 10.6804 10.6804 11.5209 11.5209 14.0862 14.0862 14.4679 14.4679 15.3252 15.3252 15.7740 15.7740 16.2229 16.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2937 PWs) bands (ev): -29.9309 -29.9309 -10.9691 -10.9691 -9.5514 -9.5514 -9.5378 -9.5378 -1.9987 -1.9987 -1.9974 -1.9974 -1.1573 -1.1573 -1.1491 -1.1491 -1.1425 -1.1425 5.9937 5.9937 7.2266 7.2266 7.3764 7.3764 7.4160 7.4160 7.6129 7.6129 7.7225 7.7225 7.8920 7.8920 7.9700 7.9700 8.0783 8.0783 8.2400 8.2400 8.3929 8.3929 8.9982 8.9982 11.5706 11.5706 12.2103 12.2103 13.8829 13.8829 15.0953 15.0953 15.3046 15.3046 15.6635 15.6636 16.2461 16.2462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2936 PWs) bands (ev): -29.9310 -29.9310 -10.9685 -10.9685 -9.5500 -9.5500 -9.5376 -9.5376 -1.9998 -1.9998 -1.9970 -1.9970 -1.1571 -1.1571 -1.1503 -1.1503 -1.1428 -1.1428 5.8667 5.8667 7.2159 7.2159 7.3276 7.3276 7.4168 7.4168 7.6077 7.6077 7.7255 7.7255 7.9095 7.9095 8.0285 8.0285 8.0670 8.0670 8.1410 8.1410 8.2850 8.2850 9.4516 9.4516 11.2004 11.2004 12.6293 12.6293 14.4930 14.4930 14.7206 14.7206 15.1079 15.1079 15.5793 15.5793 16.3390 16.3390 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 0.7842 0.7842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2954 PWs) bands (ev): -29.9309 -29.9309 -10.9687 -10.9687 -9.5493 -9.5493 -9.5390 -9.5390 -2.0017 -2.0017 -1.9977 -1.9977 -1.1595 -1.1595 -1.1495 -1.1495 -1.1452 -1.1452 5.8812 5.8812 7.0798 7.0798 7.3329 7.3329 7.3975 7.3975 7.6108 7.6108 7.7469 7.7469 7.8611 7.8611 8.0010 8.0010 8.1664 8.1664 8.2610 8.2610 8.3809 8.3809 10.3637 10.3637 10.5593 10.5593 12.0223 12.0223 13.5923 13.5923 15.0221 15.0221 15.2820 15.2820 15.9005 15.9005 16.3029 16.3029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2937 PWs) bands (ev): -29.9308 -29.9308 -10.9696 -10.9696 -9.5512 -9.5512 -9.5394 -9.5394 -2.0025 -2.0025 -1.9985 -1.9985 -1.1613 -1.1613 -1.1508 -1.1508 -1.1443 -1.1443 5.9795 5.9795 7.1477 7.1477 7.3040 7.3040 7.3684 7.3684 7.6055 7.6055 7.7887 7.7887 7.8793 7.8793 7.9452 7.9452 8.2272 8.2272 8.4059 8.4059 8.5520 8.5520 10.1336 10.1336 10.6518 10.6518 11.9285 11.9285 12.6034 12.6034 15.2040 15.2040 15.3106 15.3106 15.5799 15.5799 16.0137 16.0137 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 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2954 PWs) bands (ev): -29.9307 -29.9307 -10.9702 -10.9702 -9.5506 -9.5506 -9.5417 -9.5417 -2.0014 -2.0014 -1.9990 -1.9990 -1.1603 -1.1603 -1.1506 -1.1506 -1.1442 -1.1442 6.0300 6.0300 7.1594 7.1594 7.3462 7.3462 7.3806 7.3806 7.6045 7.6045 7.7569 7.7569 7.9402 7.9402 7.9794 7.9794 8.2292 8.2292 8.3560 8.3560 8.9331 8.9331 10.0431 10.0431 10.4838 10.4838 10.7599 10.7599 13.4579 13.4579 14.9427 14.9427 15.0907 15.0907 15.5005 15.5005 16.0943 16.0943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2944 PWs) bands (ev): -29.9308 -29.9308 -10.9699 -10.9699 -9.5502 -9.5502 -9.5414 -9.5414 -1.9993 -1.9993 -1.9986 -1.9986 -1.1580 -1.1580 -1.1492 -1.1492 -1.1442 -1.1442 6.0375 6.0375 7.2051 7.2051 7.3641 7.3641 7.3959 7.3959 7.6461 7.6461 7.7596 7.7596 7.9493 7.9493 7.9921 7.9921 8.1334 8.1334 8.2063 8.2063 8.9161 8.9161 9.2060 9.2060 10.6804 10.6804 11.5209 11.5209 14.0862 14.0862 14.4679 14.4679 15.3252 15.3252 15.7740 15.7740 16.2229 16.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 2950 PWs) bands (ev): -29.9308 -29.9308 -10.9699 -10.9699 -9.5502 -9.5502 -9.5414 -9.5414 -1.9994 -1.9994 -1.9986 -1.9986 -1.1574 -1.1574 -1.1506 -1.1506 -1.1435 -1.1435 6.0241 6.0241 7.2368 7.2368 7.3793 7.3793 7.4328 7.4328 7.6075 7.6075 7.7605 7.7605 7.9011 7.9011 7.9900 7.9900 8.1408 8.1408 8.2621 8.2621 8.7870 8.7870 9.4639 9.4639 10.1340 10.1340 12.2434 12.2434 13.3596 13.3596 14.8998 14.8998 15.4766 15.4766 15.7325 15.7325 16.1587 16.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2944 PWs) bands (ev): -29.9308 -29.9308 -10.9699 -10.9699 -9.5502 -9.5502 -9.5414 -9.5414 -1.9993 -1.9993 -1.9986 -1.9986 -1.1580 -1.1580 -1.1492 -1.1492 -1.1442 -1.1442 6.0375 6.0375 7.2051 7.2051 7.3641 7.3641 7.3959 7.3959 7.6461 7.6461 7.7596 7.7596 7.9493 7.9493 7.9921 7.9921 8.1334 8.1334 8.2063 8.2063 8.9161 8.9161 9.2060 9.2060 10.6804 10.6804 11.5209 11.5209 14.0862 14.0862 14.4679 14.4679 15.3252 15.3252 15.7740 15.7740 16.2229 16.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6469 ev ! total energy = -392.37931070 Ry Harris-Foulkes estimate = -392.37931070 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.06078912 Ry hartree contribution = 69.08142932 Ry xc contribution = -108.86182616 Ry ewald contribution = -295.53791412 Ry smearing contrib. (-TS) = -0.00021062 Ry convergence has been achieved in 8 iterations Writing output data file YInAg2.save init_run : 1.49s CPU 1.56s WALL ( 1 calls) electrons : 32.41s CPU 33.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.26s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.09s CPU 27.69s WALL ( 9 calls) sum_band : 4.71s CPU 4.76s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.62s CPU 0.64s WALL ( 9 calls) mix_rho : 0.00s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 608 calls) cegterg : 26.16s CPU 26.59s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.21s WALL ( 288 calls) addusdens : 0.36s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 17.08s CPU 17.38s WALL ( 1215 calls) s_psi : 1.14s CPU 1.13s WALL ( 1215 calls) g_psi : 0.02s CPU 0.03s WALL ( 895 calls) cdiaghg : 7.06s CPU 7.14s WALL ( 1151 calls) cegterg:over : 0.69s CPU 0.69s WALL ( 895 calls) cegterg:upda : 0.43s CPU 0.52s WALL ( 895 calls) cegterg:last : 0.24s CPU 0.20s WALL ( 288 calls) cdiaghg:chol : 0.35s CPU 0.41s WALL ( 1151 calls) cdiaghg:inve : 0.24s CPU 0.26s WALL ( 1151 calls) cdiaghg:para : 0.47s CPU 0.42s WALL ( 2302 calls) Called by h_psi: h_psi:vloc : 14.79s CPU 14.99s WALL ( 1215 calls) h_psi:vnl : 2.26s CPU 2.35s WALL ( 1215 calls) add_vuspsi : 1.19s CPU 1.26s WALL ( 1215 calls) General routines calbec : 1.36s CPU 1.40s WALL ( 1503 calls) fft : 0.08s CPU 0.06s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 16.21s CPU 16.59s WALL ( 215220 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 6.09s CPU 6.12s WALL ( 215565 calls) PWSCF : 37.88s CPU 39.82s WALL This run was terminated on: 16:38: 0 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=