Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 25 7 1067 1067 163 Max 26 26 8 1074 1074 172 Sum 913 913 253 38547 38547 5915 bravais-lattice index = 14 lattice parameter (alat) = 6.4232 a.u. unit-cell volume = 399.3781 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.423179 celldm(2)= 1.000000 celldm(3)= 1.740218 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 1.740218 ) 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 0.574641 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Se 6.00 78.96000 Se( 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 0.1436602), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2873204), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1436602), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2873204), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1436602), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2873204), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1436602), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2873204), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1436602), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2873204), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1436602), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2873204), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1436602), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2873204), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1436602), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2873204), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1436602), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2873204), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1436602), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2873204), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1436602), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1436602), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1436602), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1436602), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1436602), 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: 38547 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 296, 34) NL pseudopotentials 0.14 Mb ( 148, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1069) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 296, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.99843, renormalised to 26.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 20.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 3.7 secs total energy = -211.09689447 Ry Harris-Foulkes estimate = -213.42821178 Ry estimated scf accuracy < 2.75002565 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 6.3 secs total energy = -210.24739817 Ry Harris-Foulkes estimate = -220.54383022 Ry estimated scf accuracy < 41.14318030 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 8.5 secs total energy = -212.99062807 Ry Harris-Foulkes estimate = -213.01077988 Ry estimated scf accuracy < 0.04611283 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.4 secs total energy = -212.99949668 Ry Harris-Foulkes estimate = -213.00150400 Ry estimated scf accuracy < 0.00426807 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -212.99969330 Ry Harris-Foulkes estimate = -213.00109076 Ry estimated scf accuracy < 0.00517204 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 14.1 secs total energy = -213.00035143 Ry Harris-Foulkes estimate = -213.00042674 Ry estimated scf accuracy < 0.00036322 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -213.00037995 Ry Harris-Foulkes estimate = -213.00040749 Ry estimated scf accuracy < 0.00007119 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -213.00038906 Ry Harris-Foulkes estimate = -213.00039557 Ry estimated scf accuracy < 0.00002282 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-08, avg # of iterations = 1.8 total cpu time spent up to now is 19.4 secs total energy = -213.00039194 Ry Harris-Foulkes estimate = -213.00039491 Ry estimated scf accuracy < 0.00001683 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -213.00039342 Ry Harris-Foulkes estimate = -213.00039343 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.1 total cpu time spent up to now is 22.9 secs total energy = -213.00039344 Ry Harris-Foulkes estimate = -213.00039344 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.1 total cpu time spent up to now is 24.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4765 PWs) bands (ev): -62.5803 -62.5803 -34.6498 -34.6498 -33.7245 -33.7245 -33.5980 -33.5980 -5.7398 -5.7398 -4.1302 -4.1302 2.9274 2.9274 6.0998 6.0998 6.2027 6.2027 8.3837 8.3837 8.3941 8.3941 8.6622 8.6622 8.8934 8.8934 9.5232 9.5232 9.7638 9.7638 11.7214 11.7214 11.9273 11.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1437 ( 4814 PWs) bands (ev): -62.5843 -62.5843 -34.6503 -34.6503 -33.7250 -33.7250 -33.5989 -33.5989 -5.5932 -5.5932 -4.3879 -4.3879 3.5402 3.5402 6.1153 6.1153 6.2162 6.2162 7.4023 7.4023 8.3748 8.3748 8.3820 8.3820 9.1899 9.1899 9.3874 9.3874 9.6549 9.6549 11.8656 11.8656 12.0801 12.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2873 ( 4796 PWs) bands (ev): -62.5831 -62.5831 -34.6501 -34.6501 -33.7250 -33.7250 -33.5984 -33.5984 -5.3557 -5.3557 -4.7286 -4.7286 4.5929 4.5929 6.0183 6.0183 6.1359 6.1359 6.2333 6.2333 8.3754 8.3754 8.3824 8.3824 9.2137 9.2137 9.3097 9.3097 9.5554 9.5554 12.0087 12.0087 12.2313 12.2313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4830 PWs) bands (ev): -62.5850 -62.5850 -34.6530 -34.6530 -33.7294 -33.7294 -33.5992 -33.5992 -5.5466 -5.5466 -4.0391 -4.0391 3.1656 3.1656 5.7622 5.7622 6.2068 6.2068 7.5688 7.5688 8.0388 8.0388 8.5141 8.5141 8.9145 8.9145 9.3622 9.3622 9.7153 9.7153 11.2971 11.2971 11.7412 11.7412 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1437 ( 4805 PWs) bands (ev): -62.5832 -62.5832 -34.6527 -34.6527 -33.7291 -33.7291 -33.5988 -33.5988 -5.4025 -5.4025 -4.2818 -4.2818 3.7315 3.7315 5.6932 5.6932 6.2454 6.2454 7.5205 7.5205 7.7226 7.7226 7.9992 7.9992 8.7070 8.7070 9.5590 9.5590 9.8093 9.8093 11.1575 11.1575 11.9673 11.9673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2873 ( 4810 PWs) bands (ev): -62.5837 -62.5837 -34.6528 -34.6528 -33.7294 -33.7294 -33.5987 -33.5987 -5.1698 -5.1698 -4.6052 -4.6052 4.7650 4.7650 5.2259 5.2259 6.2307 6.2307 6.8774 6.8774 7.4956 7.4956 8.0043 8.0043 8.6955 8.6955 9.6200 9.6200 9.9738 9.9738 11.1784 11.1784 11.8441 11.8441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4822 PWs) bands (ev): -62.5837 -62.5837 -34.6590 -34.6590 -33.7395 -33.7395 -33.5991 -33.5991 -5.0127 -5.0127 -3.8150 -3.8150 3.8358 3.8358 4.9708 4.9708 5.7420 5.7420 6.2865 6.2865 7.5561 7.5561 7.9281 7.9281 8.4464 8.4464 9.4180 9.4180 9.5297 9.5297 11.3418 11.3418 11.7644 11.7644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1437 ( 4821 PWs) bands (ev): -62.5835 -62.5835 -34.6590 -34.6590 -33.7395 -33.7395 -33.5991 -33.5991 -4.8734 -4.8734 -4.0217 -4.0217 4.1513 4.1513 5.0249 5.0249 5.8852 5.8852 6.3256 6.3256 7.2633 7.2633 7.5246 7.5246 8.4771 8.4771 9.4028 9.4028 9.5247 9.5247 11.3855 11.3855 11.7958 11.7958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2873 ( 4830 PWs) bands (ev): -62.5842 -62.5842 -34.6591 -34.6591 -33.7395 -33.7395 -33.5993 -33.5993 -4.6684 -4.6684 -4.2783 -4.2783 4.4102 4.4102 4.9521 4.9521 5.9237 5.9237 6.2635 6.2635 7.2020 7.2020 7.6165 7.6165 8.4411 8.4411 9.6495 9.6495 9.7990 9.7990 10.6997 10.6997 11.4708 11.4708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4822 PWs) bands (ev): -62.5826 -62.5826 -34.6651 -34.6651 -33.7496 -33.7496 -33.5991 -33.5991 -4.3060 -4.3060 -3.6216 -3.6216 3.7058 3.7058 4.7100 4.7100 4.8554 4.8554 6.2449 6.2449 6.7264 6.7264 7.4147 7.4147 8.3024 8.3024 9.1835 9.1835 9.5559 9.5559 11.3905 11.3905 11.8851 11.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1437 ( 4828 PWs) bands (ev): -62.5830 -62.5830 -34.6652 -34.6652 -33.7495 -33.7495 -33.5993 -33.5993 -4.1743 -4.1743 -3.7785 -3.7785 3.6640 3.6640 4.3519 4.3519 5.7241 5.7241 6.1984 6.1984 6.3281 6.3281 7.4587 7.4587 8.3136 8.3136 9.2242 9.2242 9.4364 9.4364 11.6941 11.6941 11.9855 11.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2873 ( 4850 PWs) bands (ev): -62.5847 -62.5847 -34.6655 -34.6655 -33.7499 -33.7499 -33.5995 -33.5995 -4.0762 -4.0762 -3.8765 -3.8765 3.5556 3.5556 4.0284 4.0284 5.8464 5.8464 6.1366 6.1366 7.1278 7.1278 7.6587 7.6587 8.1379 8.1379 9.2818 9.2818 9.5907 9.5907 11.3278 11.3278 11.4224 11.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4822 PWs) bands (ev): -62.5821 -62.5821 -34.6677 -34.6677 -33.7537 -33.7537 -33.5990 -33.5990 -3.8140 -3.8140 -3.6783 -3.6783 3.0659 3.0659 4.4929 4.4929 5.6988 5.6988 5.8630 5.8630 6.1949 6.1949 7.4157 7.4157 8.2525 8.2525 9.0469 9.0469 9.5333 9.5333 11.2194 11.2194 11.9374 11.9374 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 0.4545 0.4545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1437 ( 4828 PWs) bands (ev): -62.5826 -62.5826 -34.6678 -34.6678 -33.7538 -33.7538 -33.5991 -33.5991 -3.8230 -3.8230 -3.6561 -3.6561 3.0127 3.0127 4.0646 4.0646 5.6513 5.6513 6.1095 6.1095 6.6729 6.6729 7.6037 7.6037 8.1877 8.1877 9.0419 9.0419 9.5167 9.5167 11.5674 11.5674 11.6835 11.6835 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 0.5451 0.5451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2873 ( 4840 PWs) bands (ev): -62.5837 -62.5837 -34.6679 -34.6679 -33.7540 -33.7540 -33.5993 -33.5993 -3.8296 -3.8296 -3.6362 -3.6362 2.9816 2.9816 3.7379 3.7379 5.7344 5.7344 6.0447 6.0447 7.3854 7.3854 7.8216 7.8216 7.9486 7.9486 9.0367 9.0367 9.4915 9.4915 11.3777 11.3777 11.9878 11.9878 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 0.6372 0.6372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4799 PWs) bands (ev): -62.5821 -62.5821 -34.6569 -34.6569 -33.7362 -33.7362 -33.5988 -33.5988 -5.1822 -5.1822 -3.8799 -3.8799 3.6231 3.6231 5.2661 5.2661 6.1233 6.1233 6.5030 6.5030 7.2399 7.2399 8.3704 8.3704 8.5195 8.5195 9.3944 9.3944 9.7674 9.7674 11.1481 11.1481 11.5935 11.5935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1437 ( 4822 PWs) bands (ev): -62.5839 -62.5839 -34.6572 -34.6572 -33.7365 -33.7365 -33.5991 -33.5991 -5.0495 -5.0495 -4.0853 -4.0853 4.0153 4.0153 5.2697 5.2697 6.0349 6.0349 6.5310 6.5310 7.2129 7.2129 7.8702 7.8702 8.6494 8.6494 9.4548 9.4548 9.8367 9.8367 11.1806 11.1806 11.2638 11.2638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2873 ( 4814 PWs) bands (ev): -62.5833 -62.5833 -34.6571 -34.6571 -33.7365 -33.7365 -33.5989 -33.5989 -4.8244 -4.8244 -4.3798 -4.3798 4.6482 4.6482 5.0064 5.0064 6.0623 6.0623 6.6331 6.6331 7.0695 7.0695 7.4120 7.4120 8.6803 8.6803 9.5375 9.5375 10.0410 10.0410 10.8004 10.8004 11.2098 11.2098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4817 PWs) bands (ev): -62.5826 -62.5826 -34.6632 -34.6632 -33.7465 -33.7465 -33.5991 -33.5991 -4.5554 -4.5554 -3.6583 -3.6583 4.3610 4.3610 4.5553 4.5553 4.9572 4.9572 6.0950 6.0950 6.6605 6.6605 7.3813 7.3813 8.5873 8.5873 9.4252 9.4252 9.6330 9.6330 10.8645 10.8645 11.8040 11.8040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1437 ( 4828 PWs) bands (ev): -62.5834 -62.5834 -34.6633 -34.6633 -33.7466 -33.7466 -33.5994 -33.5994 -4.4328 -4.4328 -3.8183 -3.8183 4.1388 4.1388 4.6557 4.6557 5.4515 5.4515 6.1355 6.1355 6.6126 6.6126 7.0599 7.0599 8.7005 8.7005 9.2871 9.2871 9.5374 9.5374 11.0700 11.0700 11.7386 11.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2873 ( 4834 PWs) bands (ev): -62.5838 -62.5838 -34.6634 -34.6634 -33.7466 -33.7466 -33.5995 -33.5995 -4.2576 -4.2576 -4.0175 -4.0175 4.0517 4.0517 4.4333 4.4333 5.8995 5.8995 6.1325 6.1325 6.7415 6.7415 7.1751 7.1751 8.6541 8.6541 9.2639 9.2639 9.6672 9.6672 10.9343 10.9343 11.1775 11.1775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4835 PWs) bands (ev): -62.5833 -62.5833 -34.6678 -34.6678 -33.7538 -33.7538 -33.5994 -33.5994 -3.9220 -3.9220 -3.5784 -3.5784 3.3972 3.3972 4.5433 4.5433 5.3872 5.3872 5.8968 5.8968 6.3359 6.3359 6.5368 6.5368 8.7836 8.7836 9.1564 9.1564 9.5472 9.5472 11.0189 11.0189 11.4116 11.4116 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1437 ( 4830 PWs) bands (ev): -62.5828 -62.5828 -34.6677 -34.6677 -33.7537 -33.7537 -33.5994 -33.5994 -3.8228 -3.8228 -3.6787 -3.6787 3.3756 3.3756 4.1900 4.1900 5.7513 5.7513 5.9647 5.9647 6.3060 6.3060 6.6627 6.6627 8.8138 8.8138 9.0947 9.0947 9.4307 9.4307 11.0941 11.0941 11.8064 11.8064 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 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2873 ( 4830 PWs) bands (ev): -62.5828 -62.5828 -34.6677 -34.6677 -33.7535 -33.7535 -33.5996 -33.5996 -3.8154 -3.8154 -3.6743 -3.6743 3.3104 3.3104 3.8795 3.8795 5.7100 5.7100 5.9572 5.9572 6.7212 6.7212 7.1146 7.1146 8.5615 8.5615 9.1488 9.1488 9.4435 9.4435 11.0607 11.0607 11.8291 11.8291 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4841 PWs) bands (ev): -62.5839 -62.5839 -34.6678 -34.6678 -33.7537 -33.7537 -33.5998 -33.5998 -3.9868 -3.9868 -3.5216 -3.5216 4.0419 4.0419 4.4115 4.4115 5.2254 5.2254 5.4121 5.4121 5.9791 5.9791 6.7555 6.7555 8.9091 8.9091 9.3044 9.3044 9.6857 9.6857 10.4023 10.4023 11.3959 11.3959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1437 ( 4836 PWs) bands (ev): -62.5834 -62.5834 -34.6677 -34.6677 -33.7537 -33.7537 -33.5997 -33.5997 -3.9212 -3.9212 -3.5895 -3.5895 3.9712 3.9712 4.1089 4.1089 5.3584 5.3584 5.7979 5.7979 5.9763 5.9763 6.7549 6.7549 8.8947 8.8947 9.3095 9.3095 9.4153 9.4153 10.5917 10.5917 11.6248 11.6248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2873 ( 4838 PWs) bands (ev): -62.5835 -62.5835 -34.6677 -34.6677 -33.7537 -33.7537 -33.5997 -33.5997 -3.7849 -3.7849 -3.7282 -3.7282 3.8794 3.8794 3.9518 3.9518 5.4805 5.4805 5.7537 5.7537 6.3636 6.3636 6.6890 6.6890 8.9269 8.9269 9.1273 9.1273 9.3243 9.3243 10.9402 10.9402 11.6276 11.6276 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 0.9998 0.9998 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4837 PWs) bands (ev): -62.5835 -62.5835 -34.6695 -34.6695 -33.7566 -33.7566 -33.5998 -33.5998 -3.6378 -3.6378 -3.5402 -3.5402 3.7028 3.7028 4.4625 4.4625 4.8651 4.8651 5.7669 5.7669 5.9791 5.9791 6.2059 6.2059 9.0494 9.0494 9.3406 9.3406 9.5557 9.5557 10.5507 10.5507 10.8356 10.8356 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 0.4084 0.4084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1437 ( 4830 PWs) bands (ev): -62.5827 -62.5827 -34.6694 -34.6694 -33.7565 -33.7565 -33.5997 -33.5997 -3.6250 -3.6250 -3.5452 -3.5452 3.7010 3.7010 4.2319 4.2319 4.8305 4.8305 5.7348 5.7348 6.1521 6.1521 6.3812 6.3812 8.9948 8.9948 9.2342 9.2342 9.3994 9.3994 10.7822 10.7822 11.3299 11.3299 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 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2873 ( 4830 PWs) bands (ev): -62.5827 -62.5827 -34.6694 -34.6694 -33.7564 -33.7564 -33.5999 -33.5999 -3.6093 -3.6093 -3.5531 -3.5531 3.6956 3.6956 4.0332 4.0332 4.9450 4.9450 5.4528 5.4528 6.3437 6.3437 6.6243 6.6243 8.8944 8.8944 9.1870 9.1870 9.2583 9.2583 11.1735 11.1735 11.7876 11.7876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1437 ( 4805 PWs) bands (ev): -62.5832 -62.5832 -34.6527 -34.6527 -33.7291 -33.7291 -33.5988 -33.5988 -5.4054 -5.4054 -4.2769 -4.2769 3.7160 3.7160 5.7198 5.7198 6.1984 6.1984 7.3813 7.3813 7.7946 7.7946 8.0710 8.0710 8.7117 8.7117 9.6922 9.6922 9.9065 9.9065 11.2633 11.2633 11.6125 11.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1437 ( 4821 PWs) bands (ev): -62.5835 -62.5835 -34.6590 -34.6590 -33.7395 -33.7395 -33.5991 -33.5991 -4.8984 -4.8984 -3.9832 -3.9832 4.0151 4.0151 5.1520 5.1520 5.5121 5.5121 6.2293 6.2293 7.6473 7.6473 8.0396 8.0396 8.3359 8.3359 9.6434 9.6434 9.9169 9.9169 10.6101 10.6101 11.4392 11.4392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1437 ( 4828 PWs) bands (ev): -62.5830 -62.5830 -34.6652 -34.6652 -33.7495 -33.7495 -33.5993 -33.5993 -4.2605 -4.2605 -3.6670 -3.6670 3.5192 3.5192 4.2428 4.2428 5.3418 5.3418 6.1480 6.1480 7.4061 7.4061 7.6503 7.6503 8.1164 8.1164 9.2339 9.2339 9.7618 9.7618 10.9234 10.9234 11.5553 11.5553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1437 ( 4828 PWs) bands (ev): -62.5833 -62.5833 -34.6633 -34.6633 -33.7466 -33.7466 -33.5994 -33.5994 -4.4652 -4.4652 -3.7731 -3.7731 4.0306 4.0306 4.5995 4.5995 5.3142 5.3142 6.0711 6.0711 6.7946 6.7946 7.6191 7.6191 8.4962 8.4962 9.3869 9.3869 9.8183 9.8183 10.5362 10.5362 11.5059 11.5059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1437 ( 4830 PWs) bands (ev): -62.5828 -62.5828 -34.6677 -34.6677 -33.7537 -33.7537 -33.5994 -33.5994 -3.9161 -3.9161 -3.5724 -3.5724 3.3045 3.3045 4.1376 4.1376 5.5328 5.5328 5.9402 5.9402 6.5781 6.5781 7.0021 7.0021 8.6082 8.6082 9.1928 9.1928 9.5855 9.5855 10.8374 10.8374 11.5252 11.5252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0444 ev ! total energy = -213.00039344 Ry Harris-Foulkes estimate = -213.00039344 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.33105796 Ry hartree contribution = 78.73323671 Ry xc contribution = -32.63777770 Ry ewald contribution = -119.76467564 Ry smearing contrib. (-TS) = -0.00011886 Ry convergence has been achieved in 12 iterations Writing output data file CrSe2.save init_run : 0.65s CPU 0.81s WALL ( 1 calls) electrons : 21.15s CPU 23.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.28s CPU 20.06s WALL ( 12 calls) sum_band : 2.67s CPU 2.74s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.15s CPU 0.15s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 875 calls) cegterg : 17.40s CPU 17.68s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 420 calls) addusdens : 0.02s CPU 0.03s WALL ( 12 calls) Called by *egterg: h_psi : 12.43s CPU 12.74s WALL ( 1312 calls) s_psi : 0.21s CPU 0.22s WALL ( 1312 calls) g_psi : 0.04s CPU 0.04s WALL ( 857 calls) cdiaghg : 3.51s CPU 3.62s WALL ( 1277 calls) cegterg:over : 0.47s CPU 0.50s WALL ( 857 calls) cegterg:upda : 0.40s CPU 0.38s WALL ( 857 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 420 calls) cdiaghg:chol : 0.18s CPU 0.21s WALL ( 1277 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1277 calls) cdiaghg:para : 0.17s CPU 0.25s WALL ( 2554 calls) Called by h_psi: h_psi:vloc : 11.46s CPU 11.78s WALL ( 1312 calls) h_psi:vnl : 0.93s CPU 0.93s WALL ( 1312 calls) add_vuspsi : 0.45s CPU 0.45s WALL ( 1312 calls) General routines calbec : 0.65s CPU 0.63s WALL ( 1732 calls) fft : 0.04s CPU 0.04s WALL ( 243 calls) fftw : 12.94s CPU 13.36s WALL ( 172808 calls) Parallel routines fft_scatter : 4.79s CPU 5.13s WALL ( 173051 calls) PWSCF : 23.47s CPU 29.36s WALL This run was terminated on: 17:35:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=