Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24: 4 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 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 41 21 6 2209 787 119 Max 42 22 8 2220 807 128 Sum 1495 757 223 79671 28725 4477 bravais-lattice index = 14 lattice parameter (alat) = 7.3282 a.u. unit-cell volume = 584.4516 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 7.328168 celldm(2)= 1.000000 celldm(3)= 1.714871 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.714871 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.583134 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Se 6.00 78.96000 Se( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1457835), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2915670), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1457835), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2915670), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1457835), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2915670), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1457835), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2915670), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1457835), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2915670), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1457835), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2915670), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1457835), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2915670), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1457835), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2915670), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1457835), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2915670), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1457835), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2915670), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1457835), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1457835), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1457835), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1457835), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1457835), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 79671 G-vectors FFT dimensions: ( 48, 48, 81) Smooth grid: 28725 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 216, 42) NL pseudopotentials 0.16 Mb ( 108, 96) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2211) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 216, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.99689, renormalised to 34.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs total energy = -224.11771670 Ry Harris-Foulkes estimate = -224.17381864 Ry estimated scf accuracy < 0.09333299 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 4.8 total cpu time spent up to now is 12.7 secs total energy = -224.12468460 Ry Harris-Foulkes estimate = -224.16996246 Ry estimated scf accuracy < 0.08708480 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 4.4 total cpu time spent up to now is 15.7 secs total energy = -224.14344186 Ry Harris-Foulkes estimate = -224.15841845 Ry estimated scf accuracy < 0.04559925 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.3 total cpu time spent up to now is 18.2 secs total energy = -224.14939362 Ry Harris-Foulkes estimate = -224.15053870 Ry estimated scf accuracy < 0.00251971 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-06, avg # of iterations = 5.0 total cpu time spent up to now is 22.0 secs total energy = -224.15067238 Ry Harris-Foulkes estimate = -224.15088139 Ry estimated scf accuracy < 0.00055431 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -224.15074356 Ry Harris-Foulkes estimate = -224.15077426 Ry estimated scf accuracy < 0.00012194 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.5 total cpu time spent up to now is 26.4 secs total energy = -224.15074111 Ry Harris-Foulkes estimate = -224.15075173 Ry estimated scf accuracy < 0.00002758 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 3.7 total cpu time spent up to now is 29.3 secs total energy = -224.15075281 Ry Harris-Foulkes estimate = -224.15075440 Ry estimated scf accuracy < 0.00000674 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 1.2 total cpu time spent up to now is 31.3 secs total energy = -224.15075252 Ry Harris-Foulkes estimate = -224.15075309 Ry estimated scf accuracy < 0.00000221 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 4.1 total cpu time spent up to now is 33.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3599 PWs) bands (ev): -41.3947 -41.3947 -20.3334 -20.3334 -19.8393 -19.8393 -19.8079 -19.8079 -4.9314 -4.9314 -3.9913 -3.9913 3.0196 3.0196 4.2347 4.2347 4.2768 4.2768 4.8124 4.8124 5.0482 5.0482 5.1589 5.1589 6.9098 6.9098 7.0101 7.0101 7.3320 7.3320 7.8064 7.8064 7.9810 7.9810 10.1177 10.1177 10.1254 10.1254 10.3153 10.3153 10.6833 10.6833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1458 ( 3605 PWs) bands (ev): -41.3947 -41.3947 -20.3335 -20.3335 -19.8394 -19.8394 -19.8079 -19.8079 -4.8296 -4.8296 -4.1363 -4.1363 3.4141 3.4141 4.2713 4.2713 4.3298 4.3298 4.8291 4.8291 5.0662 5.0662 5.1546 5.1546 6.4013 6.4013 6.6047 6.6047 6.6715 6.6715 8.1423 8.1423 8.3810 8.3810 10.0585 10.0585 10.0664 10.0664 10.2938 10.2938 11.5449 11.5449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2916 ( 3568 PWs) bands (ev): -41.3947 -41.3947 -20.3335 -20.3335 -19.8394 -19.8394 -19.8078 -19.8078 -4.6544 -4.6544 -4.3533 -4.3533 4.0841 4.0841 4.3105 4.3105 4.4698 4.4698 4.6685 4.6685 5.0809 5.0809 5.0889 5.0889 5.6525 5.6525 6.2451 6.2451 6.4274 6.4274 8.4687 8.4687 8.7006 8.7006 9.9865 9.9865 9.9921 9.9921 10.0959 10.0959 11.9473 11.9474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3615 PWs) bands (ev): -41.3940 -41.3940 -20.3363 -20.3363 -19.8404 -19.8404 -19.8139 -19.8139 -4.8158 -4.8158 -3.9706 -3.9706 3.2116 3.2116 4.2368 4.2368 4.2760 4.2760 4.7883 4.7883 5.0004 5.0004 5.1227 5.1227 6.1841 6.1841 6.9084 6.9084 6.9751 6.9751 7.6727 7.6727 8.0707 8.0707 10.0487 10.0487 10.3195 10.3195 10.4164 10.4164 11.3700 11.3700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1458 ( 3611 PWs) bands (ev): -41.3940 -41.3940 -20.3364 -20.3364 -19.8405 -19.8405 -19.8139 -19.8139 -4.7218 -4.7218 -4.0985 -4.0985 3.5022 3.5022 4.2667 4.2667 4.3327 4.3327 4.8488 4.8488 4.9731 4.9731 5.1300 5.1300 5.7258 5.7258 6.7286 6.7286 7.2473 7.2473 7.5283 7.5283 7.8457 7.8457 9.9054 9.9054 10.3859 10.3859 10.4181 10.4181 11.3161 11.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2916 ( 3598 PWs) bands (ev): -41.3940 -41.3940 -20.3364 -20.3364 -19.8405 -19.8405 -19.8139 -19.8139 -4.5606 -4.5606 -4.2925 -4.2925 4.0295 4.0295 4.1578 4.1578 4.4126 4.4126 4.8198 4.8198 5.0322 5.0322 5.1914 5.1914 5.3037 5.3037 6.3757 6.3757 6.8155 6.8155 7.6098 7.6098 8.2502 8.2502 9.9007 9.9007 10.3398 10.3398 10.5297 10.5297 11.0654 11.0654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3600 PWs) bands (ev): -41.3924 -41.3924 -20.3436 -20.3436 -19.8459 -19.8459 -19.8251 -19.8251 -4.5119 -4.5119 -3.9214 -3.9214 3.7032 3.7032 4.1934 4.1934 4.2687 4.2687 4.4290 4.4290 4.9317 4.9317 5.0775 5.0775 5.4370 5.4370 6.0453 6.0453 6.8450 6.8450 7.4203 7.4203 8.0878 8.0878 9.7439 9.7439 10.6282 10.6282 10.6459 10.6459 11.5005 11.5005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1458 ( 3595 PWs) bands (ev): -41.3924 -41.3924 -20.3436 -20.3436 -19.8459 -19.8459 -19.8251 -19.8251 -4.4399 -4.4399 -4.0070 -4.0070 3.6251 3.6251 4.1031 4.1031 4.3031 4.3031 4.5540 4.5540 4.9621 4.9621 5.1231 5.1231 5.6462 5.6462 6.4593 6.4593 6.7904 6.7904 7.2781 7.2781 7.3967 7.3967 9.5372 9.5372 10.4445 10.4445 10.7364 10.7364 11.5612 11.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2916 ( 3596 PWs) bands (ev): -41.3924 -41.3924 -20.3437 -20.3437 -19.8460 -19.8460 -19.8252 -19.8252 -4.3213 -4.3213 -4.1392 -4.1392 3.7480 3.7480 4.0396 4.0396 4.3284 4.3284 4.5689 4.5689 5.0117 5.0117 5.1450 5.1450 5.7454 5.7454 6.2667 6.2667 6.4064 6.4064 7.2786 7.2786 7.8370 7.8370 9.5480 9.5480 10.4118 10.4118 10.7693 10.7693 11.1429 11.1429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3580 PWs) bands (ev): -41.3908 -41.3908 -20.3513 -20.3513 -19.8569 -19.8569 -19.8300 -19.8300 -4.1562 -4.1562 -3.8796 -3.8796 3.4205 3.4205 4.0291 4.0291 4.2422 4.2422 4.7098 4.7098 4.8522 4.8522 5.0039 5.0039 5.2691 5.2691 5.8094 5.8094 6.6339 6.6339 7.2679 7.2679 7.4357 7.4357 9.5473 9.5473 10.8499 10.8499 10.9772 10.9772 11.6662 11.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1458 ( 3597 PWs) bands (ev): -41.3908 -41.3908 -20.3514 -20.3514 -19.8570 -19.8570 -19.8301 -19.8301 -4.1158 -4.1158 -3.9196 -3.9196 3.4091 3.4091 3.7143 3.7143 4.2470 4.2470 4.7553 4.7553 4.9749 4.9749 5.1906 5.1906 5.3723 5.3723 6.3739 6.3739 6.5420 6.5420 6.7660 6.7660 7.3973 7.3973 9.3939 9.3939 10.6998 10.6998 10.9096 10.9096 11.8624 11.8624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2916 ( 3598 PWs) bands (ev): -41.3908 -41.3908 -20.3514 -20.3514 -19.8571 -19.8571 -19.8301 -19.8301 -4.0598 -4.0598 -3.9754 -3.9754 3.5676 3.5676 3.6431 3.6431 4.2662 4.2662 4.5184 4.5184 4.9144 4.9144 5.1963 5.1963 5.5005 5.5005 6.0510 6.0510 6.2605 6.2605 7.6085 7.6085 7.7585 7.7585 9.2717 9.2717 10.5468 10.5468 10.9208 10.9208 11.4195 11.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3582 PWs) bands (ev): -41.3901 -41.3901 -20.3547 -20.3547 -19.8625 -19.8625 -19.8308 -19.8308 -3.9657 -3.9657 -3.8880 -3.8880 3.0389 3.0389 4.0778 4.0778 4.2164 4.2164 4.6785 4.6785 4.8170 4.8170 5.3111 5.3111 5.4598 5.4598 5.7462 5.7462 6.5084 6.5084 6.8988 6.8988 7.2432 7.2432 9.4925 9.4925 10.9539 10.9539 11.1047 11.1047 11.6288 11.6288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1458 ( 3582 PWs) bands (ev): -41.3901 -41.3901 -20.3547 -20.3547 -19.8625 -19.8625 -19.8309 -19.8309 -3.9561 -3.9561 -3.8945 -3.8945 3.1655 3.1655 3.8852 3.8852 4.2200 4.2200 4.4967 4.4967 4.8486 4.8486 5.3066 5.3066 5.4464 5.4464 5.8593 5.8593 6.2593 6.2593 7.4188 7.4188 7.5489 7.5489 9.3416 9.3416 10.9465 10.9465 11.0885 11.0885 11.2383 11.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2916 ( 3604 PWs) bands (ev): -41.3901 -41.3901 -20.3548 -20.3548 -19.8626 -19.8626 -19.8310 -19.8310 -3.9434 -3.9434 -3.9042 -3.9042 3.3942 3.3942 3.6668 3.6668 4.1318 4.1318 4.3082 4.3082 4.8768 4.8768 5.3173 5.3173 5.7001 5.7001 5.7838 5.7838 6.0890 6.0890 7.7376 7.7376 8.0129 8.0129 9.1249 9.1249 10.9350 10.9350 11.0022 11.0022 11.0623 11.0623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3601 PWs) bands (ev): -41.3929 -41.3929 -20.3413 -20.3413 -19.8433 -19.8433 -19.8229 -19.8229 -4.6054 -4.6054 -3.9354 -3.9354 3.5627 3.5627 4.2136 4.2136 4.2673 4.2673 4.6442 4.6442 4.9057 4.9057 5.0707 5.0707 5.6136 5.6136 6.2090 6.2090 6.9597 6.9597 7.1941 7.1941 8.3145 8.3145 10.1911 10.1911 10.2324 10.2324 10.6026 10.6026 11.5120 11.5120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1458 ( 3596 PWs) bands (ev): -41.3929 -41.3929 -20.3414 -20.3414 -19.8433 -19.8433 -19.8229 -19.8229 -4.5274 -4.5274 -4.0326 -4.0326 3.6632 3.6632 4.2191 4.2191 4.3319 4.3319 4.6245 4.6245 4.9050 4.9050 5.1257 5.1257 5.5464 5.5464 6.3646 6.3646 6.6652 6.6652 7.5406 7.5406 7.8012 7.8012 10.0691 10.0691 10.1599 10.1599 10.7268 10.7268 11.2364 11.2364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2916 ( 3598 PWs) bands (ev): -41.3929 -41.3929 -20.3414 -20.3414 -19.8434 -19.8434 -19.8230 -19.8230 -4.3936 -4.3936 -4.1853 -4.1853 3.8264 3.8264 4.1525 4.1525 4.3401 4.3401 4.6059 4.6059 4.9209 4.9209 5.1928 5.1928 5.6530 5.6530 6.2706 6.2706 6.9184 6.9184 7.1067 7.1067 7.6346 7.6346 10.0619 10.0619 10.1099 10.1099 10.8728 10.8728 10.9254 10.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3601 PWs) bands (ev): -41.3912 -41.3912 -20.3489 -20.3489 -19.8512 -19.8512 -19.8314 -19.8314 -4.2716 -4.2716 -3.8874 -3.8874 3.7764 3.7764 4.0671 4.0671 4.2771 4.2771 4.4289 4.4289 4.7042 4.7042 5.1477 5.1477 5.3000 5.3000 5.8406 5.8406 6.6232 6.6232 6.9530 6.9530 7.9286 7.9286 9.9848 9.9848 10.5300 10.5300 10.9711 10.9711 11.3414 11.3414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1458 ( 3585 PWs) bands (ev): -41.3912 -41.3912 -20.3489 -20.3489 -19.8512 -19.8512 -19.8314 -19.8314 -4.2211 -4.2211 -3.9411 -3.9411 3.6858 3.6858 3.8291 3.8291 4.2671 4.2671 4.6087 4.6087 4.8056 4.8056 5.2551 5.2551 5.4820 5.4820 6.1570 6.1570 6.5157 6.5157 6.8571 6.8571 7.5142 7.5142 9.8843 9.8843 10.3349 10.3349 10.9863 10.9863 11.4549 11.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2916 ( 3592 PWs) bands (ev): -41.3912 -41.3912 -20.3489 -20.3489 -19.8513 -19.8513 -19.8314 -19.8314 -4.1401 -4.1401 -4.0255 -4.0255 3.6889 3.6889 3.8100 3.8100 4.2902 4.2902 4.5774 4.5774 4.8097 4.8097 5.2492 5.2492 5.5593 5.5593 6.0067 6.0067 6.5386 6.5386 7.2034 7.2034 7.4331 7.4331 9.7483 9.7483 10.2991 10.2991 10.9931 10.9931 11.2785 11.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3590 PWs) bands (ev): -41.3901 -41.3901 -20.3544 -20.3544 -19.8596 -19.8596 -19.8342 -19.8342 -3.9879 -3.9879 -3.8688 -3.8688 3.2254 3.2254 4.0301 4.0301 4.1838 4.1838 4.6088 4.6088 4.8929 4.8929 5.1113 5.1113 5.5588 5.5588 5.7545 5.7545 6.3028 6.3028 6.9025 6.9025 7.2414 7.2414 9.8546 9.8546 10.8171 10.8171 11.0449 11.0449 11.5224 11.5224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1458 ( 3591 PWs) bands (ev): -41.3901 -41.3901 -20.3544 -20.3544 -19.8596 -19.8596 -19.8342 -19.8342 -3.9675 -3.9675 -3.8867 -3.8867 3.3049 3.3049 3.8475 3.8475 4.1831 4.1831 4.6349 4.6349 4.8052 4.8052 5.1511 5.1511 5.5161 5.5161 6.0244 6.0244 6.2140 6.2140 6.9800 6.9800 7.3173 7.3173 9.7431 9.7431 10.7021 10.7021 11.0294 11.0294 11.4429 11.4429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2916 ( 3600 PWs) bands (ev): -41.3901 -41.3901 -20.3545 -20.3545 -19.8597 -19.8597 -19.8343 -19.8343 -3.9458 -3.9458 -3.9060 -3.9060 3.5391 3.5391 3.7281 3.7281 4.1883 4.1883 4.3522 4.3522 4.7625 4.7625 5.1742 5.1742 5.5907 5.5907 5.8692 5.8692 6.0718 6.0718 7.3679 7.3679 7.7483 7.7483 9.5557 9.5557 10.6706 10.6706 11.0060 11.0060 11.4726 11.4726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3588 PWs) bands (ev): -41.3901 -41.3901 -20.3541 -20.3541 -19.8555 -19.8555 -19.8386 -19.8386 -4.0045 -4.0045 -3.8551 -3.8551 3.4815 3.4815 4.0566 4.0566 4.1833 4.1833 4.3724 4.3724 4.6596 4.6596 5.3060 5.3060 5.5779 5.5779 5.7364 5.7364 6.3251 6.3251 6.5374 6.5374 7.4488 7.4488 10.2228 10.2228 10.7412 10.7412 10.9240 10.9240 11.2359 11.2359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1458 ( 3595 PWs) bands (ev): -41.3901 -41.3901 -20.3541 -20.3541 -19.8556 -19.8556 -19.8387 -19.8387 -3.9837 -3.9837 -3.8742 -3.8742 3.5530 3.5530 4.0503 4.0503 4.1962 4.1962 4.3031 4.3031 4.6333 4.6333 5.1530 5.1530 5.5490 5.5490 5.9567 5.9567 6.0889 6.0889 6.7794 6.7794 7.5231 7.5231 10.1963 10.1963 10.4452 10.4452 11.0057 11.0057 11.3752 11.3752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2916 ( 3590 PWs) bands (ev): -41.3901 -41.3901 -20.3542 -20.3542 -19.8556 -19.8556 -19.8387 -19.8387 -3.9483 -3.9483 -3.9078 -3.9078 3.7175 3.7175 3.8224 3.8224 4.2169 4.2169 4.3908 4.3908 4.6609 4.6609 5.0292 5.0292 5.4868 5.4868 5.8528 5.8528 6.0684 6.0684 7.2964 7.2964 7.3619 7.3619 10.1895 10.1895 10.2123 10.2123 11.0120 11.0120 11.6775 11.6775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3594 PWs) bands (ev): -41.3896 -41.3896 -20.3562 -20.3562 -19.8571 -19.8571 -19.8418 -19.8418 -3.8674 -3.8674 -3.8592 -3.8592 3.3906 3.3906 3.8583 3.8583 4.0702 4.0702 4.4103 4.4103 4.7816 4.7816 5.4454 5.4454 5.5591 5.5591 5.9398 5.9398 6.0874 6.0874 6.7263 6.7263 6.9036 6.9036 10.1543 10.1543 10.8864 10.8864 10.9254 10.9254 11.4068 11.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1458 ( 3585 PWs) bands (ev): -41.3896 -41.3896 -20.3562 -20.3562 -19.8571 -19.8571 -19.8419 -19.8419 -3.8667 -3.8667 -3.8582 -3.8582 3.5442 3.5442 3.8886 3.8886 4.1619 4.1619 4.3478 4.3478 4.6341 4.6341 5.1156 5.1156 5.6134 5.6134 5.7517 5.7517 5.9507 5.9507 7.0037 7.0037 7.2712 7.2712 10.1360 10.1360 10.7455 10.7455 10.8772 10.8772 11.5790 11.5790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2916 ( 3592 PWs) bands (ev): -41.3896 -41.3896 -20.3563 -20.3563 -19.8571 -19.8571 -19.8420 -19.8420 -3.8660 -3.8660 -3.8573 -3.8573 3.7936 3.7936 3.9246 3.9246 4.2380 4.2380 4.2758 4.2758 4.4372 4.4372 4.8610 4.8610 5.5593 5.5593 5.6608 5.6608 5.8426 5.8426 7.2690 7.2690 7.5592 7.5592 10.0924 10.0924 10.7012 10.7012 10.7610 10.7610 11.8892 11.8892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1458 ( 3611 PWs) bands (ev): -41.3940 -41.3940 -20.3364 -20.3364 -19.8405 -19.8405 -19.8139 -19.8139 -4.7222 -4.7222 -4.0980 -4.0980 3.5239 3.5239 4.2424 4.2424 4.3452 4.3452 4.8202 4.8202 5.0407 5.0407 5.1353 5.1353 5.7040 5.7040 6.5151 6.5151 7.1727 7.1727 7.5073 7.5073 8.2085 8.2085 10.0483 10.0483 10.2520 10.2520 10.5238 10.5238 11.1517 11.1517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1458 ( 3595 PWs) bands (ev): -41.3924 -41.3924 -20.3436 -20.3436 -19.8459 -19.8459 -19.8251 -19.8251 -4.4432 -4.4432 -4.0039 -4.0039 3.7966 3.7966 4.1899 4.1899 4.2886 4.2886 4.4635 4.4635 5.0325 5.0325 5.0937 5.0937 5.3282 5.3282 5.9804 5.9804 6.4435 6.4435 7.8728 7.8728 8.1529 8.1529 9.7018 9.7018 10.6254 10.6254 10.6523 10.6523 10.9824 10.9824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1458 ( 3597 PWs) bands (ev): -41.3908 -41.3908 -20.3514 -20.3514 -19.8570 -19.8570 -19.8301 -19.8301 -4.1241 -4.1241 -3.9116 -3.9116 3.5451 3.5451 4.0935 4.0935 4.1809 4.1809 4.3378 4.3378 4.8514 4.8514 5.1768 5.1768 5.2922 5.2922 5.7301 5.7301 6.3035 6.3035 7.6655 7.6655 8.1045 8.1045 9.3904 9.3904 10.8393 10.8393 10.9202 10.9202 11.1966 11.1966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1458 ( 3585 PWs) bands (ev): -41.3912 -41.3912 -20.3489 -20.3489 -19.8512 -19.8512 -19.8314 -19.8314 -4.2246 -4.2246 -3.9378 -3.9378 3.8047 3.8047 4.0054 4.0054 4.2478 4.2478 4.4300 4.4300 4.7296 4.7296 5.1939 5.1939 5.3993 5.3993 5.8107 5.8107 6.3482 6.3482 7.2938 7.2938 8.0230 8.0230 9.8137 9.8137 10.5345 10.5345 11.0284 11.0284 11.0834 11.0834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1458 ( 3591 PWs) bands (ev): -41.3901 -41.3901 -20.3544 -20.3544 -19.8596 -19.8596 -19.8342 -19.8342 -3.9753 -3.9753 -3.8791 -3.8791 3.3708 3.3708 4.0025 4.0025 4.2178 4.2178 4.3783 4.3783 4.7087 4.7087 5.1562 5.1562 5.5714 5.5714 5.7501 5.7501 6.1206 6.1206 7.2182 7.2182 7.7182 7.7182 9.6518 9.6518 10.8458 10.8458 11.0022 11.0022 11.4541 11.4541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9053 ev ! total energy = -224.15075302 Ry Harris-Foulkes estimate = -224.15075302 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.70568700 Ry hartree contribution = 47.10263493 Ry xc contribution = -52.85672349 Ry ewald contribution = -162.69097745 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ScAgSe2.save init_run : 1.11s CPU 1.21s WALL ( 1 calls) electrons : 29.77s CPU 30.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.48s CPU 25.00s WALL ( 11 calls) sum_band : 4.48s CPU 4.52s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.76s CPU 0.79s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 805 calls) cegterg : 23.53s CPU 23.90s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.85s WALL ( 385 calls) addusdens : 0.72s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 14.45s CPU 14.71s WALL ( 1700 calls) s_psi : 0.94s CPU 0.95s WALL ( 1700 calls) g_psi : 0.04s CPU 0.03s WALL ( 1280 calls) cdiaghg : 6.74s CPU 6.90s WALL ( 1630 calls) cegterg:over : 0.70s CPU 0.66s WALL ( 1280 calls) cegterg:upda : 0.56s CPU 0.55s WALL ( 1280 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 385 calls) cdiaghg:chol : 0.27s CPU 0.39s WALL ( 1630 calls) cdiaghg:inve : 0.15s CPU 0.20s WALL ( 1630 calls) cdiaghg:para : 0.46s CPU 0.40s WALL ( 3260 calls) Called by h_psi: h_psi:vloc : 12.85s CPU 13.05s WALL ( 1700 calls) h_psi:vnl : 1.57s CPU 1.62s WALL ( 1700 calls) add_vuspsi : 0.72s CPU 0.80s WALL ( 1700 calls) General routines calbec : 1.08s CPU 1.04s WALL ( 2085 calls) fft : 0.12s CPU 0.12s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 14.01s CPU 14.28s WALL ( 207752 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 5.85s CPU 5.98s WALL ( 208175 calls) PWSCF : 34.12s CPU 36.30s WALL This run was terminated on: 18:24:40 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=