Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:24 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 62 31 9 1934 684 110 Max 63 32 11 1937 705 113 Sum 2233 1135 337 69665 25125 4015 bravais-lattice index = 14 lattice parameter (alat) = 8.9795 a.u. unit-cell volume = 511.9698 (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 = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.979520 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Ag 11.00 107.86820 Ag( 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: 69665 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25125 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 56) NL pseudopotentials 0.19 Mb ( 93, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1936) G-vector shells 0.00 Mb ( 484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 186, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99371, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 5.3 total cpu time spent up to now is 18.1 secs total energy = -406.72543630 Ry Harris-Foulkes estimate = -406.76768985 Ry estimated scf accuracy < 0.06472554 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.5 secs total energy = -406.73412115 Ry Harris-Foulkes estimate = -406.75899661 Ry estimated scf accuracy < 0.04376145 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 4.0 total cpu time spent up to now is 27.0 secs total energy = -406.74373646 Ry Harris-Foulkes estimate = -406.75068342 Ry estimated scf accuracy < 0.01686992 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 4.2 total cpu time spent up to now is 31.0 secs total energy = -406.74723643 Ry Harris-Foulkes estimate = -406.74751397 Ry estimated scf accuracy < 0.00072303 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.8 total cpu time spent up to now is 36.6 secs total energy = -406.74748186 Ry Harris-Foulkes estimate = -406.74755463 Ry estimated scf accuracy < 0.00014874 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.7 total cpu time spent up to now is 40.8 secs total energy = -406.74751179 Ry Harris-Foulkes estimate = -406.74751473 Ry estimated scf accuracy < 0.00000923 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.3 total cpu time spent up to now is 44.6 secs total energy = -406.74751343 Ry Harris-Foulkes estimate = -406.74751346 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 4.9 total cpu time spent up to now is 50.7 secs total energy = -406.74751358 Ry Harris-Foulkes estimate = -406.74751361 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.1 total cpu time spent up to now is 54.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3143 PWs) bands (ev): -37.0295 -37.0295 -16.0039 -16.0039 -15.4979 -15.4979 -15.4979 -15.4979 -1.9706 -1.9706 -1.9706 -1.9706 -1.1367 -1.1367 -1.1214 -1.1214 -1.1214 -1.1214 4.2141 4.2141 7.0210 7.0210 7.0210 7.0210 7.1610 7.1610 7.1610 7.1610 7.2870 7.2870 8.1863 8.1863 8.1863 8.1863 8.4654 8.4654 8.7833 8.7833 8.7833 8.7833 12.7426 12.7426 12.8964 12.8964 12.8964 12.8964 14.6359 14.6359 14.6359 14.6359 15.8566 15.8566 15.9028 15.9028 16.3103 16.3104 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 0.9988 0.9988 0.0102 0.0102 0.0102 0.0102 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 ( 3140 PWs) bands (ev): -37.0294 -37.0294 -16.0045 -16.0045 -15.4991 -15.4991 -15.4980 -15.4980 -1.9690 -1.9690 -1.9687 -1.9687 -1.1356 -1.1356 -1.1200 -1.1200 -1.1169 -1.1169 4.5043 4.5043 7.0223 7.0223 7.0436 7.0436 7.2091 7.2091 7.2584 7.2584 7.3598 7.3598 8.1500 8.1500 8.1513 8.1513 8.4194 8.4194 8.6347 8.6347 8.6607 8.6607 11.6875 11.6875 12.8272 12.8272 12.9394 12.9394 14.3072 14.3072 14.3311 14.3311 14.9095 14.9095 16.5588 16.5588 16.7384 16.7384 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 0.6266 0.6266 0.0004 0.0004 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 ( 3136 PWs) bands (ev): -37.0293 -37.0293 -16.0056 -16.0056 -15.5016 -15.5016 -15.4984 -15.4984 -1.9662 -1.9662 -1.9647 -1.9647 -1.1331 -1.1331 -1.1173 -1.1173 -1.1082 -1.1082 5.2502 5.2502 7.1148 7.1148 7.1557 7.1557 7.3699 7.3699 7.4437 7.4437 7.5346 7.5346 8.0580 8.0580 8.0585 8.0585 8.2606 8.2606 8.2903 8.2903 8.3820 8.3820 9.7748 9.7748 12.7081 12.7081 12.8169 12.8169 14.3353 14.3353 14.3518 14.3518 14.5810 14.5810 15.3591 15.3591 16.9831 16.9831 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 0.9999 0.9999 0.7820 0.7820 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 ( 3142 PWs) bands (ev): -37.0292 -37.0292 -16.0062 -16.0062 -15.5029 -15.5029 -15.4986 -15.4986 -1.9647 -1.9647 -1.9629 -1.9629 -1.1319 -1.1319 -1.1160 -1.1160 -1.1038 -1.1038 5.7888 5.7888 7.2438 7.2438 7.2517 7.2517 7.5640 7.5640 7.6322 7.6322 7.7179 7.7179 7.8286 7.8286 7.9948 7.9948 8.0659 8.0659 8.1896 8.1896 8.2038 8.2038 8.6680 8.6680 12.5849 12.5849 12.6789 12.6789 14.4498 14.4498 14.6167 14.6167 14.6259 14.6259 14.8299 14.8299 16.4434 16.4434 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 ( 3140 PWs) bands (ev): -37.0294 -37.0294 -16.0045 -16.0045 -15.4991 -15.4991 -15.4980 -15.4980 -1.9690 -1.9690 -1.9687 -1.9687 -1.1356 -1.1356 -1.1200 -1.1200 -1.1169 -1.1169 4.5043 4.5043 7.0223 7.0223 7.0436 7.0436 7.2091 7.2091 7.2584 7.2584 7.3598 7.3598 8.1500 8.1500 8.1513 8.1513 8.4194 8.4194 8.6347 8.6347 8.6607 8.6607 11.6875 11.6875 12.8272 12.8272 12.9394 12.9394 14.3072 14.3072 14.3311 14.3311 14.9095 14.9095 16.5588 16.5588 16.7384 16.7384 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 0.6266 0.6266 0.0004 0.0004 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 ( 3155 PWs) bands (ev): -37.0294 -37.0294 -16.0047 -16.0047 -15.4994 -15.4994 -15.4983 -15.4983 -1.9700 -1.9700 -1.9674 -1.9674 -1.1359 -1.1359 -1.1179 -1.1179 -1.1179 -1.1179 4.5980 4.5980 6.8899 6.8899 7.1497 7.1497 7.1991 7.1991 7.3279 7.3279 7.3863 7.3863 8.1295 8.1295 8.1520 8.1520 8.4027 8.4027 8.4766 8.4766 8.7760 8.7760 12.3564 12.3564 12.4278 12.4278 12.5090 12.5090 13.3509 13.3509 14.5635 14.5635 15.3235 15.3235 16.1549 16.1549 16.2688 16.2688 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 ( 3160 PWs) bands (ev): -37.0293 -37.0293 -16.0056 -16.0056 -15.5012 -15.5012 -15.4988 -15.4988 -1.9682 -1.9682 -1.9648 -1.9648 -1.1346 -1.1346 -1.1165 -1.1165 -1.1112 -1.1112 5.1799 5.1799 6.8765 6.8765 7.2524 7.2524 7.3125 7.3125 7.4939 7.4939 7.5498 7.5498 8.0377 8.0377 8.0609 8.0609 8.1930 8.1930 8.3539 8.3539 8.6186 8.6186 10.6704 10.6704 12.2241 12.2241 12.4003 12.4003 13.4064 13.4064 14.4896 14.4896 15.0922 15.0922 15.5479 15.5479 15.8621 15.8621 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 ( 3147 PWs) bands (ev): -37.0292 -37.0292 -16.0063 -16.0063 -15.5026 -15.5026 -15.4992 -15.4992 -1.9652 -1.9652 -1.9635 -1.9635 -1.1323 -1.1323 -1.1153 -1.1153 -1.1061 -1.1061 5.7881 5.7881 7.1518 7.1518 7.3527 7.3527 7.4102 7.4102 7.5917 7.5917 7.7301 7.7301 7.8772 7.8772 7.9856 7.9856 8.1370 8.1370 8.2799 8.2799 8.4358 8.4358 9.0166 9.0166 11.8339 11.8339 12.3713 12.3713 13.8613 13.8613 14.5688 14.5688 14.6005 14.6005 15.4230 15.4230 15.6109 15.6109 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 ( 3139 PWs) bands (ev): -37.0292 -37.0292 -16.0061 -16.0061 -15.5022 -15.5022 -15.4991 -15.4991 -1.9655 -1.9655 -1.9637 -1.9637 -1.1321 -1.1321 -1.1157 -1.1157 -1.1070 -1.1070 5.6303 5.6303 7.1549 7.1549 7.2870 7.2870 7.3963 7.3963 7.5985 7.5985 7.6892 7.6892 7.9351 7.9351 8.0480 8.0480 8.1089 8.1089 8.1784 8.1784 8.3261 8.3261 9.5604 9.5604 11.4422 11.4422 12.8142 12.8142 14.2056 14.2056 14.4452 14.4452 14.6006 14.6006 15.4407 15.4407 15.7233 15.7233 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 0.8132 0.8132 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 ( 3144 PWs) bands (ev): -37.0293 -37.0293 -16.0052 -16.0052 -15.5005 -15.5005 -15.4985 -15.4985 -1.9679 -1.9679 -1.9659 -1.9659 -1.1342 -1.1342 -1.1179 -1.1179 -1.1125 -1.1125 4.9447 4.9447 6.9874 6.9874 7.1382 7.1382 7.2928 7.2928 7.3897 7.3897 7.4944 7.4944 8.0754 8.0754 8.1057 8.1057 8.3321 8.3321 8.3837 8.3837 8.5444 8.5444 11.2375 11.2375 11.4530 11.4530 13.5296 13.5296 13.5620 13.5620 14.4826 14.4826 15.2277 15.2277 15.8344 15.8344 16.0965 16.0965 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 ( 3136 PWs) bands (ev): -37.0293 -37.0293 -16.0056 -16.0056 -15.5016 -15.5016 -15.4984 -15.4984 -1.9662 -1.9662 -1.9647 -1.9647 -1.1331 -1.1331 -1.1173 -1.1173 -1.1082 -1.1082 5.2502 5.2502 7.1148 7.1148 7.1557 7.1557 7.3699 7.3699 7.4437 7.4437 7.5346 7.5346 8.0580 8.0580 8.0585 8.0585 8.2606 8.2606 8.2903 8.2903 8.3820 8.3820 9.7748 9.7748 12.7081 12.7081 12.8169 12.8169 14.3353 14.3353 14.3518 14.3518 14.5810 14.5810 15.3591 15.3591 16.9831 16.9831 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 0.9999 0.9999 0.7820 0.7820 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 ( 3160 PWs) bands (ev): -37.0293 -37.0293 -16.0056 -16.0056 -15.5012 -15.5012 -15.4988 -15.4988 -1.9682 -1.9682 -1.9648 -1.9648 -1.1346 -1.1346 -1.1165 -1.1165 -1.1112 -1.1112 5.1799 5.1799 6.8765 6.8765 7.2524 7.2524 7.3125 7.3125 7.4939 7.4939 7.5498 7.5498 8.0377 8.0377 8.0609 8.0609 8.1930 8.1930 8.3539 8.3539 8.6186 8.6186 10.6704 10.6704 12.2241 12.2241 12.4003 12.4003 13.4064 13.4064 14.4896 14.4896 15.0922 15.0922 15.5479 15.5479 15.8621 15.8621 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 ( 3126 PWs) bands (ev): -37.0292 -37.0292 -16.0060 -16.0060 -15.5019 -15.5019 -15.4990 -15.4990 -1.9688 -1.9688 -1.9634 -1.9634 -1.1359 -1.1359 -1.1159 -1.1159 -1.1085 -1.1085 5.5041 5.5041 6.7368 6.7368 7.2570 7.2570 7.3945 7.3945 7.6049 7.6049 7.6969 7.6969 7.8795 7.8795 8.0913 8.0913 8.0941 8.0941 8.3887 8.3887 8.7699 8.7699 11.3601 11.3601 11.7907 11.7907 11.8165 11.8165 12.1059 12.1059 14.4130 14.4130 15.1706 15.1706 15.1987 15.1987 15.4393 15.4393 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 ( 3151 PWs) bands (ev): -37.0291 -37.0291 -16.0065 -16.0065 -15.5026 -15.5026 -15.4997 -15.4997 -1.9674 -1.9674 -1.9635 -1.9635 -1.1348 -1.1348 -1.1162 -1.1162 -1.1060 -1.1060 5.8613 5.8613 6.9678 6.9678 7.3046 7.3046 7.3745 7.3745 7.5900 7.5900 7.8213 7.8213 7.9113 7.9113 7.9726 7.9726 8.3060 8.3060 8.4520 8.4520 8.6229 8.6229 10.1516 10.1516 10.7090 10.7090 11.8393 11.8393 12.8001 12.8001 14.5114 14.5114 14.6784 14.6784 14.8299 14.8299 15.1879 15.1879 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 0.9247 0.9247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3150 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5023 -15.5023 -15.5001 -15.5001 -1.9650 -1.9650 -1.9642 -1.9642 -1.1323 -1.1323 -1.1151 -1.1151 -1.1069 -1.1069 5.9084 5.9084 7.2329 7.2329 7.3220 7.3220 7.4059 7.4059 7.5836 7.5836 7.7364 7.7364 7.9746 7.9746 7.9829 7.9829 8.2007 8.2007 8.3008 8.3008 8.7038 8.7038 9.5550 9.5550 10.1982 10.1982 12.2943 12.2943 13.4523 13.4523 14.4243 14.4243 14.7744 14.7744 14.8999 14.8999 15.2327 15.2327 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 ( 3139 PWs) bands (ev): -37.0292 -37.0292 -16.0061 -16.0061 -15.5022 -15.5022 -15.4991 -15.4991 -1.9655 -1.9655 -1.9637 -1.9637 -1.1321 -1.1321 -1.1157 -1.1157 -1.1070 -1.1070 5.6303 5.6303 7.1549 7.1549 7.2870 7.2870 7.3963 7.3963 7.5985 7.5985 7.6892 7.6892 7.9351 7.9351 8.0480 8.0480 8.1089 8.1089 8.1784 8.1784 8.3261 8.3261 9.5604 9.5604 11.4422 11.4422 12.8142 12.8142 14.2056 14.2056 14.4452 14.4452 14.6006 14.6006 15.4407 15.4407 15.7233 15.7233 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 0.8132 0.8132 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 ( 3142 PWs) bands (ev): -37.0292 -37.0292 -16.0062 -16.0062 -15.5029 -15.5029 -15.4986 -15.4986 -1.9647 -1.9647 -1.9629 -1.9629 -1.1319 -1.1319 -1.1160 -1.1160 -1.1038 -1.1038 5.7888 5.7888 7.2438 7.2438 7.2517 7.2517 7.5640 7.5640 7.6322 7.6322 7.7179 7.7179 7.8286 7.8286 7.9948 7.9948 8.0659 8.0659 8.1896 8.1896 8.2038 8.2038 8.6680 8.6680 12.5849 12.5849 12.6789 12.6789 14.4498 14.4498 14.6167 14.6167 14.6259 14.6259 14.8299 14.8299 16.4434 16.4434 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 ( 3147 PWs) bands (ev): -37.0292 -37.0292 -16.0063 -16.0063 -15.5026 -15.5026 -15.4992 -15.4992 -1.9652 -1.9652 -1.9635 -1.9635 -1.1323 -1.1323 -1.1153 -1.1153 -1.1061 -1.1061 5.7881 5.7881 7.1518 7.1518 7.3527 7.3527 7.4102 7.4102 7.5917 7.5917 7.7301 7.7301 7.8772 7.8772 7.9856 7.9856 8.1370 8.1370 8.2799 8.2799 8.4358 8.4358 9.0166 9.0166 11.8339 11.8339 12.3713 12.3713 13.8613 13.8613 14.5688 14.5688 14.6005 14.6005 15.4230 15.4230 15.6109 15.6109 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 ( 3151 PWs) bands (ev): -37.0291 -37.0291 -16.0065 -16.0065 -15.5026 -15.5026 -15.4997 -15.4997 -1.9674 -1.9674 -1.9635 -1.9635 -1.1348 -1.1348 -1.1162 -1.1162 -1.1060 -1.1060 5.8613 5.8613 6.9678 6.9678 7.3046 7.3046 7.3745 7.3745 7.5900 7.5900 7.8213 7.8213 7.9113 7.9113 7.9726 7.9726 8.3060 8.3060 8.4520 8.4520 8.6229 8.6229 10.1516 10.1516 10.7090 10.7090 11.8393 11.8393 12.8001 12.8001 14.5114 14.5114 14.6784 14.6784 14.8299 14.8299 15.1879 15.1879 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 0.9247 0.9247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3138 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5031 -15.5031 -15.4994 -15.4994 -1.9685 -1.9685 -1.9634 -1.9634 -1.1366 -1.1366 -1.1180 -1.1180 -1.1036 -1.1036 5.9010 5.9010 6.9350 6.9350 7.2904 7.2904 7.3401 7.3401 7.7342 7.7342 7.9107 7.9107 7.9230 7.9230 7.9605 7.9605 8.2873 8.2873 8.3846 8.3846 8.7943 8.7943 9.9935 9.9935 11.5593 11.5593 11.5617 11.5617 11.9769 11.9769 14.3345 14.3345 14.6712 14.6712 14.6967 14.6967 14.9241 14.9241 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 ( 3160 PWs) bands (ev): -37.0293 -37.0293 -16.0056 -16.0056 -15.5012 -15.5012 -15.4988 -15.4988 -1.9682 -1.9682 -1.9648 -1.9648 -1.1346 -1.1346 -1.1165 -1.1165 -1.1112 -1.1112 5.1799 5.1799 6.8765 6.8765 7.2524 7.2524 7.3125 7.3125 7.4939 7.4939 7.5498 7.5498 8.0377 8.0377 8.0609 8.0609 8.1930 8.1930 8.3539 8.3539 8.6186 8.6186 10.6704 10.6704 12.2241 12.2241 12.4003 12.4003 13.4064 13.4064 14.4896 14.4896 15.0922 15.0922 15.5479 15.5479 15.8621 15.8621 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 ( 3144 PWs) bands (ev): -37.0293 -37.0293 -16.0052 -16.0052 -15.5005 -15.5005 -15.4985 -15.4985 -1.9679 -1.9679 -1.9659 -1.9659 -1.1342 -1.1342 -1.1179 -1.1179 -1.1125 -1.1125 4.9447 4.9447 6.9874 6.9874 7.1382 7.1382 7.2928 7.2928 7.3897 7.3897 7.4944 7.4944 8.0754 8.0754 8.1057 8.1057 8.3321 8.3321 8.3837 8.3837 8.5444 8.5444 11.2375 11.2375 11.4530 11.4530 13.5296 13.5296 13.5620 13.5620 14.4826 14.4826 15.2277 15.2277 15.8344 15.8344 16.0965 16.0965 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 ( 3147 PWs) bands (ev): -37.0292 -37.0292 -16.0063 -16.0063 -15.5021 -15.5021 -15.4995 -15.4995 -1.9667 -1.9667 -1.9637 -1.9637 -1.1335 -1.1335 -1.1149 -1.1149 -1.1084 -1.1084 5.6777 5.6777 6.9692 6.9692 7.3244 7.3244 7.3942 7.3942 7.5877 7.5877 7.7476 7.7476 7.8801 7.8801 8.0208 8.0208 8.2118 8.2118 8.3034 8.3034 8.4443 8.4443 10.5240 10.5240 10.6673 10.6673 12.1068 12.1068 13.6101 13.6101 14.5537 14.5537 14.6165 14.6165 15.0578 15.0578 15.4841 15.4841 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 ( 3160 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5024 -15.5024 -15.5001 -15.5001 -1.9650 -1.9650 -1.9644 -1.9644 -1.1326 -1.1326 -1.1143 -1.1143 -1.1076 -1.1076 5.9200 5.9200 7.1879 7.1879 7.3215 7.3215 7.3499 7.3499 7.6617 7.6617 7.7842 7.7842 7.9457 7.9457 7.9870 7.9870 8.1501 8.1501 8.2629 8.2629 8.9216 8.9216 9.2060 9.2060 10.8251 10.8251 11.5544 11.5544 13.9611 13.9611 14.2184 14.2184 14.6330 14.6330 14.9417 14.9417 15.2145 15.2145 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 ( 3147 PWs) bands (ev): -37.0292 -37.0292 -16.0063 -16.0063 -15.5026 -15.5026 -15.4992 -15.4992 -1.9652 -1.9652 -1.9635 -1.9635 -1.1323 -1.1323 -1.1153 -1.1153 -1.1061 -1.1061 5.7881 5.7881 7.1518 7.1518 7.3527 7.3527 7.4102 7.4102 7.5917 7.5917 7.7301 7.7301 7.8772 7.8772 7.9856 7.9856 8.1370 8.1370 8.2799 8.2799 8.4358 8.4358 9.0166 9.0166 11.8339 11.8339 12.3713 12.3713 13.8613 13.8613 14.5688 14.5688 14.6005 14.6005 15.4230 15.4230 15.6109 15.6109 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 ( 3139 PWs) bands (ev): -37.0292 -37.0292 -16.0061 -16.0061 -15.5022 -15.5022 -15.4991 -15.4991 -1.9655 -1.9655 -1.9637 -1.9637 -1.1321 -1.1321 -1.1157 -1.1157 -1.1070 -1.1070 5.6303 5.6303 7.1549 7.1549 7.2870 7.2870 7.3963 7.3963 7.5985 7.5985 7.6892 7.6892 7.9351 7.9351 8.0480 8.0480 8.1089 8.1089 8.1784 8.1784 8.3261 8.3261 9.5604 9.5604 11.4422 11.4422 12.8142 12.8142 14.2056 14.2056 14.4452 14.4452 14.6006 14.6006 15.4407 15.4407 15.7233 15.7233 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 0.8132 0.8132 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 ( 3147 PWs) bands (ev): -37.0292 -37.0292 -16.0063 -16.0063 -15.5021 -15.5021 -15.4995 -15.4995 -1.9667 -1.9667 -1.9637 -1.9637 -1.1335 -1.1335 -1.1149 -1.1149 -1.1084 -1.1084 5.6777 5.6777 6.9692 6.9692 7.3244 7.3244 7.3942 7.3942 7.5877 7.5877 7.7476 7.7476 7.8801 7.8801 8.0208 8.0208 8.2118 8.2118 8.3034 8.3034 8.4443 8.4443 10.5240 10.5240 10.6673 10.6673 12.1068 12.1068 13.6101 13.6101 14.5537 14.5537 14.6165 14.6165 15.0578 15.0578 15.4841 15.4841 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 ( 3151 PWs) bands (ev): -37.0291 -37.0291 -16.0065 -16.0065 -15.5026 -15.5026 -15.4997 -15.4997 -1.9674 -1.9674 -1.9635 -1.9635 -1.1348 -1.1348 -1.1162 -1.1162 -1.1060 -1.1060 5.8613 5.8613 6.9678 6.9678 7.3046 7.3046 7.3745 7.3745 7.5900 7.5900 7.8213 7.8213 7.9113 7.9113 7.9726 7.9726 8.3060 8.3060 8.4520 8.4520 8.6229 8.6229 10.1516 10.1516 10.7090 10.7090 11.8393 11.8393 12.8001 12.8001 14.5114 14.5114 14.6784 14.6784 14.8299 14.8299 15.1879 15.1879 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 0.9247 0.9247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3164 PWs) bands (ev): -37.0291 -37.0291 -16.0067 -16.0067 -15.5025 -15.5025 -15.5002 -15.5002 -1.9664 -1.9664 -1.9641 -1.9641 -1.1341 -1.1341 -1.1156 -1.1156 -1.1065 -1.1065 5.9557 5.9557 7.0939 7.0939 7.3036 7.3036 7.3455 7.3455 7.5694 7.5694 7.8099 7.8099 7.9944 7.9944 7.9950 7.9950 8.3133 8.3133 8.3924 8.3924 8.9491 8.9491 10.0869 10.0869 10.4988 10.4988 10.6522 10.6522 13.4772 13.4772 14.4563 14.4563 14.5026 14.5026 14.7134 14.7134 15.0927 15.0927 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 ( 3160 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5024 -15.5024 -15.5001 -15.5001 -1.9650 -1.9650 -1.9644 -1.9644 -1.1326 -1.1326 -1.1143 -1.1143 -1.1076 -1.1076 5.9200 5.9200 7.1879 7.1879 7.3215 7.3215 7.3499 7.3499 7.6617 7.6617 7.7842 7.7842 7.9457 7.9457 7.9870 7.9870 8.1501 8.1501 8.2629 8.2629 8.9216 8.9216 9.2060 9.2060 10.8251 10.8251 11.5544 11.5544 13.9611 13.9611 14.2184 14.2184 14.6330 14.6330 14.9417 14.9417 15.2145 15.2145 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 ( 3150 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5023 -15.5023 -15.5001 -15.5001 -1.9650 -1.9650 -1.9642 -1.9642 -1.1323 -1.1323 -1.1151 -1.1151 -1.1069 -1.1069 5.9084 5.9084 7.2329 7.2329 7.3220 7.3220 7.4059 7.4059 7.5836 7.5836 7.7364 7.7364 7.9746 7.9746 7.9829 7.9829 8.2007 8.2007 8.3008 8.3008 8.7038 8.7038 9.5550 9.5550 10.1982 10.1982 12.2943 12.2943 13.4523 13.4523 14.4243 14.4243 14.7744 14.7744 14.8999 14.8999 15.2327 15.2327 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 ( 3160 PWs) bands (ev): -37.0291 -37.0291 -16.0066 -16.0066 -15.5024 -15.5024 -15.5001 -15.5001 -1.9650 -1.9650 -1.9644 -1.9644 -1.1326 -1.1326 -1.1143 -1.1143 -1.1076 -1.1076 5.9200 5.9200 7.1879 7.1879 7.3215 7.3215 7.3499 7.3499 7.6617 7.6617 7.7842 7.7842 7.9457 7.9457 7.9870 7.9870 8.1501 8.1501 8.2629 8.2629 8.9216 8.9216 9.2060 9.2060 10.8251 10.8251 11.5544 11.5544 13.9611 13.9611 14.2184 14.2184 14.6330 14.6330 14.9417 14.9417 15.2145 15.2145 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 12.8342 ev ! total energy = -406.74751359 Ry Harris-Foulkes estimate = -406.74751359 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -68.49535598 Ry hartree contribution = 74.26810800 Ry xc contribution = -108.45019770 Ry ewald contribution = -304.06981223 Ry smearing contrib. (-TS) = -0.00025568 Ry convergence has been achieved in 9 iterations Writing output data file ScInAg2.save init_run : 4.97s CPU 5.08s WALL ( 1 calls) electrons : 45.46s CPU 46.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.08s CPU 38.77s WALL ( 10 calls) sum_band : 6.48s CPU 6.58s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.87s CPU 0.89s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 672 calls) cegterg : 36.97s CPU 37.46s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 320 calls) addusdens : 0.68s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 24.51s CPU 25.00s WALL ( 1560 calls) s_psi : 1.32s CPU 1.26s WALL ( 1560 calls) g_psi : 0.04s CPU 0.04s WALL ( 1208 calls) cdiaghg : 9.66s CPU 9.79s WALL ( 1496 calls) cegterg:over : 0.90s CPU 0.88s WALL ( 1208 calls) cegterg:upda : 0.66s CPU 0.69s WALL ( 1208 calls) cegterg:last : 0.31s CPU 0.28s WALL ( 337 calls) cdiaghg:chol : 0.51s CPU 0.55s WALL ( 1496 calls) cdiaghg:inve : 0.29s CPU 0.35s WALL ( 1496 calls) cdiaghg:para : 0.68s CPU 0.59s WALL ( 2992 calls) Called by h_psi: h_psi:vloc : 21.92s CPU 22.29s WALL ( 1560 calls) h_psi:vnl : 2.55s CPU 2.67s WALL ( 1560 calls) add_vuspsi : 1.32s CPU 1.44s WALL ( 1560 calls) General routines calbec : 1.57s CPU 1.56s WALL ( 1880 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 24.23s CPU 24.52s WALL ( 242868 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 7.98s CPU 8.08s WALL ( 243252 calls) PWSCF : 54.33s CPU 56.46s WALL This run was terminated on: 14:39:20 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=