Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:24 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 37 37 10 1789 1789 266 Max 38 38 11 1794 1794 275 Sum 1345 1345 379 64477 64477 9693 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 666.6392 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 7.785671 celldm(2)= 1.000000 celldm(3)= 1.631068 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 1.631068 ) 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 0.613095 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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 0.1532738), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3065476), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1532738), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3065476), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1532738), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3065476), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1532738), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3065476), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1532738), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3065476), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1532738), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3065476), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1532738), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3065476), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1532738), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3065476), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1532738), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3065476), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1532738), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3065476), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1532738), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1532738), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1532738), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1532738), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1532738), 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 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 64477 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 464, 50) NL pseudopotentials 0.34 Mb ( 232, 96) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1791) G-vector shells 0.01 Mb ( 826) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 464, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.15 Mb ( 96, 2, 50) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 41.99881, renormalised to 42.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 11.5 secs total energy = -451.00673697 Ry Harris-Foulkes estimate = -451.28809555 Ry estimated scf accuracy < 0.42299293 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.1 secs total energy = -450.41612694 Ry Harris-Foulkes estimate = -451.68600396 Ry estimated scf accuracy < 5.82527459 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.2 secs total energy = -451.15908867 Ry Harris-Foulkes estimate = -451.20164858 Ry estimated scf accuracy < 0.16644731 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 4.9 total cpu time spent up to now is 38.9 secs total energy = -450.89470010 Ry Harris-Foulkes estimate = -451.59668368 Ry estimated scf accuracy < 20.74346517 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.7 total cpu time spent up to now is 46.4 secs total energy = -451.17629541 Ry Harris-Foulkes estimate = -451.17938182 Ry estimated scf accuracy < 0.01839873 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 4.1 total cpu time spent up to now is 54.6 secs total energy = -451.18109806 Ry Harris-Foulkes estimate = -451.18196285 Ry estimated scf accuracy < 0.00968049 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 60.2 secs total energy = -451.18136531 Ry Harris-Foulkes estimate = -451.18147698 Ry estimated scf accuracy < 0.00188351 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 2.8 total cpu time spent up to now is 66.6 secs total energy = -451.18147939 Ry Harris-Foulkes estimate = -451.18150126 Ry estimated scf accuracy < 0.00018273 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 3.1 total cpu time spent up to now is 73.9 secs total energy = -451.18150240 Ry Harris-Foulkes estimate = -451.18151967 Ry estimated scf accuracy < 0.00016402 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -451.18150682 Ry Harris-Foulkes estimate = -451.18150847 Ry estimated scf accuracy < 0.00001104 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 3.9 total cpu time spent up to now is 87.0 secs total energy = -451.18150853 Ry Harris-Foulkes estimate = -451.18150862 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.9 total cpu time spent up to now is 94.5 secs total energy = -451.18150860 Ry Harris-Foulkes estimate = -451.18150861 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.6 total cpu time spent up to now is 100.8 secs total energy = -451.18150861 Ry Harris-Foulkes estimate = -451.18150861 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-11, avg # of iterations = 1.6 total cpu time spent up to now is 106.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8005 PWs) bands (ev): -71.7688 -71.7688 -71.7663 -71.7663 -41.5617 -41.5617 -41.5606 -41.5606 -40.3718 -40.3718 -40.3697 -40.3697 -40.3493 -40.3493 -40.3489 -40.3489 -7.1409 -7.1409 -6.6033 -6.6033 1.7439 1.7439 3.2237 3.2237 3.2867 3.2867 3.4232 3.4232 3.4436 3.4436 3.5645 3.5645 6.0563 6.0563 6.0628 6.0628 6.3115 6.3115 6.3669 6.3669 6.4615 6.4615 7.8761 7.8761 7.9128 7.9128 8.1929 8.1929 8.4708 8.4708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1533 ( 8028 PWs) bands (ev): -71.7701 -71.7701 -71.7679 -71.7679 -41.5616 -41.5616 -41.5608 -41.5608 -40.3715 -40.3715 -40.3701 -40.3701 -40.3493 -40.3493 -40.3490 -40.3490 -7.0682 -7.0682 -6.6887 -6.6887 1.9488 1.9488 3.0996 3.0996 3.2803 3.2803 3.3383 3.3383 3.4193 3.4193 3.4342 3.4342 6.1119 6.1119 6.1214 6.1214 6.3028 6.3028 6.3395 6.3395 6.6732 6.6732 7.7344 7.7344 7.9679 7.9679 8.0166 8.0166 8.5578 8.5578 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3065 ( 8016 PWs) bands (ev): -71.7692 -71.7692 -71.7678 -71.7678 -41.5612 -41.5612 -41.5612 -41.5612 -40.3708 -40.3708 -40.3707 -40.3707 -40.3491 -40.3491 -40.3491 -40.3491 -6.8847 -6.8847 -6.8847 -6.8847 2.4918 2.4918 2.4919 2.4919 3.2779 3.2779 3.2779 3.2779 3.4221 3.4221 3.4221 3.4221 6.2240 6.2240 6.2241 6.2241 6.2434 6.2434 6.2435 6.2435 7.2097 7.2097 7.2099 7.2099 8.2401 8.2401 8.2401 8.2401 8.3133 8.3133 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 0.0000 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 ( 8025 PWs) bands (ev): -71.7708 -71.7708 -71.7670 -71.7670 -41.5619 -41.5617 -41.5608 -41.5608 -40.3719 -40.3717 -40.3698 -40.3698 -40.3496 -40.3496 -40.3491 -40.3491 -7.0758 -7.0758 -6.5705 -6.5683 1.8455 1.8632 3.0418 3.0446 3.1459 3.1553 3.3556 3.3590 3.4197 3.4207 3.5719 3.5847 5.9804 5.9824 6.0381 6.0533 6.2377 6.3008 6.3455 6.3676 6.4607 6.5125 7.4760 7.4840 7.6959 7.7032 8.0004 8.0207 8.2722 8.3285 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 0.9982 0.9243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1533 ( 8031 PWs) bands (ev): -71.7702 -71.7702 -71.7686 -71.7686 -41.5618 -41.5616 -41.5610 -41.5610 -40.3716 -40.3714 -40.3702 -40.3702 -40.3495 -40.3495 -40.3492 -40.3492 -7.0068 -7.0065 -6.6500 -6.6481 2.0029 2.0194 2.8879 2.9024 3.1634 3.1806 3.3154 3.3315 3.4074 3.4101 3.4662 3.4732 6.0485 6.0497 6.0953 6.1083 6.2899 6.3113 6.3330 6.3391 6.6410 6.6657 7.5521 7.5627 7.7378 7.7410 7.8045 7.8138 8.2107 8.2160 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 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3065 ( 8036 PWs) bands (ev): -71.7706 -71.7706 -71.7691 -71.7691 -41.5614 -41.5614 -41.5613 -41.5613 -40.3709 -40.3709 -40.3708 -40.3708 -40.3494 -40.3494 -40.3493 -40.3493 -6.8336 -6.8336 -6.8326 -6.8326 2.4235 2.4236 2.4386 2.4386 3.2323 3.2324 3.2524 3.2524 3.4101 3.4101 3.4116 3.4116 6.1982 6.1983 6.1986 6.1987 6.2276 6.2276 6.2352 6.2352 7.2087 7.2090 7.2099 7.2102 7.8172 7.8172 7.8298 7.8299 8.1064 8.1064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8029 PWs) bands (ev): -71.7710 -71.7710 -71.7678 -71.7678 -41.5621 -41.5618 -41.5612 -41.5612 -40.3719 -40.3715 -40.3702 -40.3702 -40.3500 -40.3500 -40.3497 -40.3497 -6.9061 -6.9058 -6.4938 -6.4901 2.1092 2.1635 2.5362 2.5635 2.7392 2.7536 3.3540 3.3601 3.4557 3.4588 3.6016 3.6162 5.8061 5.8204 6.0550 6.0764 6.1392 6.1675 6.3840 6.4016 6.5407 6.5726 6.9009 6.9213 7.2776 7.2917 7.4928 7.4988 7.9799 8.0094 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 0.6059 0.1289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1533 ( 8048 PWs) bands (ev): -71.7719 -71.7719 -71.7692 -71.7692 -41.5620 -41.5618 -41.5613 -41.5613 -40.3717 -40.3714 -40.3705 -40.3704 -40.3500 -40.3500 -40.3497 -40.3497 -6.8479 -6.8477 -6.5566 -6.5536 2.0615 2.0910 2.4356 2.4394 2.9265 2.9486 3.3477 3.3581 3.4375 3.4423 3.5408 3.5516 5.9186 5.9324 6.0985 6.1199 6.2466 6.2774 6.3362 6.3508 6.5626 6.5966 6.9902 7.0116 7.3657 7.3754 7.4068 7.4247 7.8885 7.9022 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 0.2351 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3065 ( 8074 PWs) bands (ev): -71.7728 -71.7728 -71.7714 -71.7714 -41.5617 -41.5617 -41.5615 -41.5615 -40.3711 -40.3711 -40.3710 -40.3709 -40.3500 -40.3500 -40.3499 -40.3499 -6.7048 -6.7047 -6.7032 -6.7032 2.1673 2.1673 2.1808 2.1809 3.2368 3.2369 3.2526 3.2526 3.4440 3.4440 3.4447 3.4447 6.1338 6.1339 6.1470 6.1471 6.2193 6.2193 6.2389 6.2390 7.0210 7.0211 7.0395 7.0396 7.3414 7.3415 7.3415 7.3416 7.7174 7.7174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 8065 PWs) bands (ev): -71.7736 -71.7736 -71.7696 -71.7696 -41.5623 -41.5620 -41.5616 -41.5615 -40.3719 -40.3715 -40.3707 -40.3706 -40.3506 -40.3506 -40.3503 -40.3503 -6.7065 -6.7056 -6.4332 -6.4298 1.9905 2.0115 2.3095 2.3156 2.6592 2.6724 3.3867 3.3972 3.4672 3.4784 3.5870 3.6026 5.7287 5.7530 6.0260 6.0310 6.1574 6.1842 6.4162 6.4285 6.4747 6.4963 6.6643 6.6937 6.7748 6.8114 6.8930 6.9146 7.6738 7.6918 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 0.9999 0.9998 0.9950 0.9759 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1533 ( 8060 PWs) bands (ev): -71.7723 -71.7723 -71.7703 -71.7703 -41.5622 -41.5619 -41.5617 -41.5617 -40.3716 -40.3714 -40.3708 -40.3708 -40.3505 -40.3505 -40.3504 -40.3504 -6.6655 -6.6652 -6.4724 -6.4696 1.8573 1.8701 2.0819 2.0852 2.9941 2.9992 3.3928 3.4018 3.4680 3.4749 3.5903 3.5996 5.8585 5.8833 6.1840 6.1840 6.2054 6.2221 6.3651 6.3659 6.4165 6.4243 6.6919 6.7176 6.8516 6.8778 7.0338 7.0524 7.6393 7.6482 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3065 ( 8064 PWs) bands (ev): -71.7721 -71.7721 -71.7707 -71.7707 -41.5619 -41.5619 -41.5618 -41.5618 -40.3712 -40.3712 -40.3711 -40.3711 -40.3504 -40.3504 -40.3504 -40.3504 -6.5681 -6.5681 -6.5670 -6.5670 1.8427 1.8427 1.8487 1.8487 3.3305 3.3305 3.3349 3.3350 3.5061 3.5061 3.5079 3.5079 6.1123 6.1124 6.1370 6.1371 6.2746 6.2746 6.2960 6.2961 6.5805 6.5806 6.6046 6.6047 7.2371 7.2373 7.2391 7.2392 7.3500 7.3501 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 0.0765 0.0760 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8080 PWs) bands (ev): -71.7741 -71.7741 -71.7710 -71.7710 -41.5622 -41.5622 -41.5618 -41.5618 -40.3716 -40.3716 -40.3708 -40.3708 -40.3508 -40.3508 -40.3506 -40.3506 -6.6019 -6.6019 -6.4236 -6.4236 1.8251 1.8251 2.1644 2.1644 2.8996 2.8996 3.3927 3.3927 3.4491 3.4491 3.5695 3.5695 5.8232 5.8232 5.9932 5.9932 6.2460 6.2460 6.3207 6.3207 6.3630 6.3630 6.4572 6.4572 6.7155 6.7155 6.7724 6.7724 7.5342 7.5342 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1533 ( 8070 PWs) bands (ev): -71.7728 -71.7728 -71.7710 -71.7710 -41.5621 -41.5621 -41.5618 -41.5618 -40.3715 -40.3715 -40.3709 -40.3709 -40.3507 -40.3507 -40.3506 -40.3506 -6.5739 -6.5739 -6.4475 -6.4475 1.7145 1.7145 1.9521 1.9521 3.1171 3.1171 3.4192 3.4192 3.4749 3.4749 3.5984 3.5984 5.9689 5.9689 6.1156 6.1156 6.2725 6.2725 6.3278 6.3278 6.3779 6.3779 6.4098 6.4098 6.8233 6.8233 6.8780 6.8780 7.4890 7.4891 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 k = 0.0000-0.5774-0.3065 ( 8072 PWs) bands (ev): -71.7727 -71.7727 -71.7712 -71.7712 -41.5620 -41.5620 -41.5620 -41.5620 -40.3712 -40.3712 -40.3712 -40.3712 -40.3507 -40.3507 -40.3506 -40.3506 -6.5087 -6.5087 -6.5087 -6.5087 1.7033 1.7033 1.7033 1.7033 3.3742 3.3742 3.3743 3.3743 3.5419 3.5419 3.5419 3.5419 6.1829 6.1829 6.1830 6.1830 6.3274 6.3274 6.3275 6.3275 6.3537 6.3537 6.3537 6.3537 7.1796 7.1796 7.1797 7.1797 7.2078 7.2078 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 k = 0.1250 0.2165-0.0000 ( 8041 PWs) bands (ev): -71.7719 -71.7719 -71.7682 -71.7682 -41.5621 -41.5618 -41.5611 -41.5610 -40.3720 -40.3716 -40.3701 -40.3701 -40.3500 -40.3500 -40.3495 -40.3495 -6.9581 -6.9580 -6.5154 -6.5119 2.0404 2.0782 2.7131 2.7167 2.8450 2.8837 3.3486 3.3571 3.3894 3.3966 3.6000 3.6129 5.8840 5.8895 5.9836 6.0320 6.1891 6.2196 6.3635 6.3821 6.5116 6.5565 7.0766 7.0886 7.2850 7.2998 7.6667 7.6768 8.1004 8.1345 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 0.9290 0.3253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1533 ( 8054 PWs) bands (ev): -71.7717 -71.7717 -71.7701 -71.7701 -41.5620 -41.5617 -41.5612 -41.5612 -40.3717 -40.3714 -40.3704 -40.3704 -40.3499 -40.3499 -40.3496 -40.3496 -6.8964 -6.8961 -6.5836 -6.5808 2.0740 2.1017 2.5706 2.5781 2.9918 3.0225 3.2984 3.3076 3.3886 3.3891 3.5464 3.5553 5.9760 5.9786 6.0568 6.0923 6.2728 6.3030 6.3288 6.3460 6.5855 6.6220 7.1534 7.1679 7.3629 7.3816 7.5711 7.5783 7.9679 7.9796 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 0.0543 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3065 ( 8034 PWs) bands (ev): -71.7705 -71.7705 -71.7691 -71.7691 -41.5616 -41.5616 -41.5614 -41.5614 -40.3710 -40.3710 -40.3709 -40.3708 -40.3498 -40.3497 -40.3497 -40.3497 -6.7434 -6.7433 -6.7418 -6.7418 2.2652 2.2652 2.2876 2.2876 3.1724 3.1724 3.2560 3.2560 3.3988 3.3988 3.4653 3.4653 6.1616 6.1616 6.1828 6.1829 6.2070 6.2070 6.2365 6.2365 7.1562 7.1563 7.1639 7.1641 7.3825 7.3825 7.4029 7.4030 7.7899 7.7899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8065 PWs) bands (ev): -71.7726 -71.7726 -71.7706 -71.7706 -41.5623 -41.5619 -41.5615 -41.5614 -40.3719 -40.3715 -40.3705 -40.3704 -40.3505 -40.3505 -40.3502 -40.3501 -6.7710 -6.7702 -6.4474 -6.4435 2.2111 2.2554 2.3911 2.4496 2.5248 2.6229 3.2674 3.3163 3.3525 3.3984 3.5976 3.6100 5.7701 5.7858 5.9667 6.0244 6.1601 6.1724 6.3990 6.4228 6.5258 6.5511 6.6780 6.7322 6.7552 6.7983 7.1739 7.1874 7.7694 7.7967 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 0.9999 0.8214 0.4173 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1533 ( 8059 PWs) bands (ev): -71.7723 -71.7723 -71.7701 -71.7701 -41.5622 -41.5619 -41.5616 -41.5615 -40.3717 -40.3714 -40.3707 -40.3707 -40.3505 -40.3504 -40.3501 -40.3501 -6.7235 -6.7234 -6.4950 -6.4918 2.0318 2.0541 2.2107 2.2146 2.9390 2.9600 3.2426 3.2644 3.3719 3.3904 3.6235 3.6308 5.8883 5.9028 6.0869 6.1377 6.2479 6.2596 6.3444 6.3607 6.4645 6.4762 6.8068 6.8251 6.8485 6.8693 7.1748 7.1867 7.6802 7.7008 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 0.9976 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3065 ( 8052 PWs) bands (ev): -71.7716 -71.7716 -71.7701 -71.7701 -41.5619 -41.5619 -41.5617 -41.5617 -40.3712 -40.3712 -40.3710 -40.3710 -40.3504 -40.3503 -40.3502 -40.3501 -6.6098 -6.6098 -6.6078 -6.6078 1.9964 1.9964 2.0230 2.0230 3.1350 3.1350 3.2385 3.2386 3.4785 3.4785 3.5609 3.5609 6.1191 6.1191 6.1488 6.1488 6.2346 6.2346 6.2691 6.2691 6.7426 6.7427 6.7693 6.7694 7.1285 7.1286 7.1514 7.1515 7.4794 7.4797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8071 PWs) bands (ev): -71.7730 -71.7730 -71.7711 -71.7711 -41.5623 -41.5621 -41.5618 -41.5617 -40.3717 -40.3714 -40.3709 -40.3708 -40.3509 -40.3508 -40.3505 -40.3505 -6.6062 -6.6051 -6.4228 -6.4202 1.9653 1.9712 2.2636 2.2695 2.8604 2.8693 3.2295 3.2652 3.3329 3.3417 3.4923 3.5328 5.7931 5.8199 5.9523 5.9882 6.1727 6.2054 6.2446 6.2515 6.3739 6.3911 6.4737 6.4871 6.7610 6.8027 6.8813 6.9031 7.3823 7.3903 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 0.9953 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1533 ( 8057 PWs) bands (ev): -71.7723 -71.7723 -71.7699 -71.7699 -41.5623 -41.5620 -41.5618 -41.5618 -40.3716 -40.3714 -40.3709 -40.3709 -40.3508 -40.3508 -40.3505 -40.3504 -6.5771 -6.5765 -6.4474 -6.4454 1.8408 1.8457 2.0432 2.0460 3.0137 3.0203 3.2479 3.2658 3.3895 3.4007 3.6216 3.6330 5.9132 5.9424 6.1146 6.1282 6.1934 6.2229 6.2659 6.2936 6.3772 6.3946 6.4766 6.4909 6.7581 6.7874 6.9969 7.0114 7.3091 7.3177 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 0.9942 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3065 ( 8066 PWs) bands (ev): -71.7723 -71.7723 -71.7709 -71.7709 -41.5621 -41.5621 -41.5619 -41.5619 -40.3713 -40.3713 -40.3712 -40.3711 -40.3508 -40.3508 -40.3505 -40.3505 -6.5108 -6.5108 -6.5086 -6.5086 1.7965 1.7965 1.8241 1.8241 3.1121 3.1121 3.2053 3.2053 3.5728 3.5728 3.6464 3.6465 6.0809 6.0809 6.1347 6.1347 6.2977 6.2978 6.3282 6.3282 6.4322 6.4322 6.4615 6.4615 6.9744 6.9745 6.9950 6.9951 7.3189 7.3190 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 0.9998 0.9998 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8069 PWs) bands (ev): -71.7729 -71.7729 -71.7707 -71.7707 -41.5624 -41.5620 -41.5618 -41.5617 -40.3717 -40.3713 -40.3709 -40.3707 -40.3510 -40.3509 -40.3505 -40.3504 -6.6100 -6.6085 -6.4214 -6.4179 2.1986 2.2065 2.3425 2.3885 2.7703 2.8311 3.0289 3.0363 3.1833 3.1981 3.4973 3.5065 5.7798 5.7850 5.9204 5.9685 6.1506 6.1931 6.2103 6.2261 6.3957 6.4019 6.4821 6.4854 6.7817 6.8368 6.9589 6.9638 7.3827 7.3983 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 0.9914 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1533 ( 8071 PWs) bands (ev): -71.7729 -71.7729 -71.7710 -71.7710 -41.5623 -41.5620 -41.5618 -41.5618 -40.3716 -40.3713 -40.3710 -40.3709 -40.3509 -40.3509 -40.3505 -40.3504 -6.5801 -6.5793 -6.4468 -6.4441 2.0546 2.0649 2.1049 2.1144 2.8849 2.9028 3.0339 3.0367 3.3455 3.3524 3.6389 3.6445 5.8751 5.8873 6.1003 6.1342 6.1501 6.1829 6.2394 6.2693 6.3893 6.4002 6.4969 6.5070 6.8088 6.8548 6.9411 6.9442 7.3246 7.3371 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 0.9747 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3065 ( 8074 PWs) bands (ev): -71.7728 -71.7728 -71.7714 -71.7714 -41.5621 -41.5621 -41.5619 -41.5618 -40.3713 -40.3713 -40.3711 -40.3711 -40.3509 -40.3509 -40.3505 -40.3504 -6.5123 -6.5123 -6.5092 -6.5092 1.9212 1.9212 1.9751 1.9751 2.8919 2.8919 3.0075 3.0075 3.6023 3.6023 3.6753 3.6753 6.0193 6.0193 6.0783 6.0783 6.3095 6.3095 6.3386 6.3386 6.4694 6.4695 6.5167 6.5168 6.8723 6.8724 6.9003 6.9004 7.3484 7.3484 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 0.9966 0.9966 0.8996 0.8994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8057 PWs) bands (ev): -71.7719 -71.7719 -71.7703 -71.7703 -41.5624 -41.5620 -41.5619 -41.5618 -40.3716 -40.3712 -40.3710 -40.3710 -40.3511 -40.3511 -40.3505 -40.3505 -6.5137 -6.5121 -6.4377 -6.4357 2.2117 2.2131 2.4111 2.4164 2.7802 2.7956 2.9984 3.0289 3.1204 3.1208 3.3467 3.3667 5.8189 5.8498 5.8749 5.9286 5.9789 5.9804 6.0975 6.0997 6.5007 6.5225 6.5837 6.6122 6.8119 6.8370 6.9848 7.0123 7.0414 7.0481 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 0.9668 0.8542 0.0613 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1533 ( 8076 PWs) bands (ev): -71.7731 -71.7731 -71.7714 -71.7714 -41.5624 -41.5621 -41.5619 -41.5619 -40.3715 -40.3713 -40.3711 -40.3711 -40.3511 -40.3511 -40.3506 -40.3505 -6.4996 -6.4985 -6.4457 -6.4443 2.0526 2.0571 2.1853 2.1887 2.6848 2.6934 2.9491 2.9525 3.4400 3.4465 3.5840 3.5875 5.8635 5.8737 6.0107 6.0368 6.0747 6.0994 6.1453 6.1548 6.5113 6.5358 6.5663 6.5945 6.7332 6.7626 6.9331 6.9382 7.1196 7.1276 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 0.9306 0.6890 0.1901 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3065 ( 8056 PWs) bands (ev): -71.7717 -71.7717 -71.7703 -71.7703 -41.5622 -41.5622 -41.5619 -41.5619 -40.3713 -40.3713 -40.3711 -40.3711 -40.3511 -40.3510 -40.3506 -40.3505 -6.4710 -6.4710 -6.4674 -6.4673 1.9284 1.9284 2.0051 2.0051 2.7310 2.7311 2.8601 2.8601 3.6563 3.6563 3.7239 3.7240 5.9203 5.9203 5.9899 5.9899 6.3332 6.3333 6.3747 6.3748 6.5115 6.5116 6.5481 6.5481 6.7414 6.7415 6.7659 6.7659 7.2966 7.2966 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 0.9293 0.9291 0.4720 0.4714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1533 ( 8031 PWs) bands (ev): -71.7702 -71.7702 -71.7686 -71.7686 -41.5618 -41.5616 -41.5610 -41.5610 -40.3716 -40.3714 -40.3702 -40.3702 -40.3495 -40.3495 -40.3492 -40.3492 -7.0068 -7.0065 -6.6500 -6.6481 2.0029 2.0194 2.8879 2.9024 3.1634 3.1806 3.3154 3.3314 3.4074 3.4101 3.4662 3.4732 6.0486 6.0497 6.0953 6.1083 6.2899 6.3113 6.3330 6.3391 6.6410 6.6657 7.5521 7.5627 7.7378 7.7410 7.8045 7.8138 8.2107 8.2160 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 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1533 ( 8048 PWs) bands (ev): -71.7719 -71.7719 -71.7692 -71.7692 -41.5620 -41.5618 -41.5613 -41.5613 -40.3717 -40.3714 -40.3705 -40.3704 -40.3500 -40.3500 -40.3497 -40.3497 -6.8479 -6.8477 -6.5566 -6.5536 2.0615 2.0910 2.4356 2.4394 2.9266 2.9486 3.3477 3.3580 3.4375 3.4423 3.5408 3.5516 5.9187 5.9325 6.0985 6.1199 6.2466 6.2774 6.3362 6.3508 6.5626 6.5965 6.9903 7.0117 7.3657 7.3754 7.4068 7.4247 7.8885 7.9022 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 0.2356 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1533 ( 8060 PWs) bands (ev): -71.7723 -71.7723 -71.7703 -71.7703 -41.5622 -41.5619 -41.5617 -41.5617 -40.3716 -40.3714 -40.3708 -40.3708 -40.3505 -40.3505 -40.3504 -40.3504 -6.6655 -6.6652 -6.4724 -6.4696 1.8573 1.8701 2.0819 2.0852 2.9941 2.9992 3.3928 3.4018 3.4680 3.4749 3.5903 3.5996 5.8585 5.8833 6.1840 6.1840 6.2053 6.2221 6.3651 6.3659 6.4165 6.4243 6.6919 6.7176 6.8516 6.8778 7.0338 7.0524 7.6393 7.6482 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1533 ( 8059 PWs) bands (ev): -71.7723 -71.7723 -71.7701 -71.7701 -41.5622 -41.5619 -41.5616 -41.5615 -40.3717 -40.3714 -40.3707 -40.3706 -40.3505 -40.3504 -40.3501 -40.3501 -6.7235 -6.7234 -6.4950 -6.4918 2.0318 2.0541 2.2107 2.2146 2.9390 2.9600 3.2426 3.2644 3.3719 3.3904 3.6235 3.6308 5.8884 5.9029 6.0869 6.1377 6.2479 6.2596 6.3444 6.3607 6.4645 6.4762 6.8068 6.8251 6.8485 6.8693 7.1748 7.1867 7.6802 7.7008 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 0.9976 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1533 ( 8057 PWs) bands (ev): -71.7723 -71.7723 -71.7699 -71.7699 -41.5623 -41.5620 -41.5618 -41.5618 -40.3716 -40.3714 -40.3709 -40.3709 -40.3508 -40.3508 -40.3505 -40.3504 -6.5771 -6.5765 -6.4474 -6.4454 1.8408 1.8457 2.0432 2.0460 3.0137 3.0203 3.2479 3.2658 3.3895 3.4007 3.6216 3.6330 5.9133 5.9425 6.1145 6.1281 6.1934 6.2229 6.2659 6.2936 6.3772 6.3946 6.4767 6.4909 6.7581 6.7875 6.9969 7.0113 7.3091 7.3177 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 0.9942 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5466 ev ! total energy = -451.18150861 Ry Harris-Foulkes estimate = -451.18150861 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.03070819 Ry hartree contribution = 168.19877061 Ry xc contribution = -57.99458527 Ry ewald contribution = -243.35462714 Ry smearing contrib. (-TS) = -0.00035863 Ry convergence has been achieved in 14 iterations Writing output data file MnSe.save init_run : 5.03s CPU 2.66s WALL ( 1 calls) electrons : 196.77s CPU 103.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 2.35s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 170.52s CPU 89.61s WALL ( 14 calls) sum_band : 24.57s CPU 12.83s WALL ( 14 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.22s CPU 0.12s WALL ( 15 calls) newd : 1.42s CPU 0.74s WALL ( 15 calls) mix_rho : 0.13s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.29s WALL ( 1015 calls) cegterg : 165.02s CPU 86.84s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.19s WALL ( 490 calls) addusdens : 0.15s CPU 0.08s WALL ( 14 calls) Called by *egterg: h_psi : 117.92s CPU 62.48s WALL ( 1999 calls) s_psi : 2.75s CPU 1.37s WALL ( 1999 calls) g_psi : 0.24s CPU 0.11s WALL ( 1474 calls) cdiaghg : 31.51s CPU 16.16s WALL ( 1964 calls) cegterg:over : 5.45s CPU 2.85s WALL ( 1474 calls) cegterg:upda : 4.64s CPU 2.53s WALL ( 1474 calls) cegterg:last : 1.52s CPU 0.81s WALL ( 490 calls) cdiaghg:chol : 1.84s CPU 0.91s WALL ( 1964 calls) cdiaghg:inve : 0.98s CPU 0.52s WALL ( 1964 calls) cdiaghg:para : 1.55s CPU 0.84s WALL ( 3928 calls) Called by h_psi: h_psi:vloc : 107.81s CPU 57.26s WALL ( 1999 calls) h_psi:vnl : 9.68s CPU 5.01s WALL ( 1999 calls) add_vuspsi : 5.20s CPU 2.68s WALL ( 1999 calls) General routines calbec : 6.04s CPU 3.09s WALL ( 2489 calls) fft : 0.24s CPU 0.12s WALL ( 281 calls) fftw : 123.05s CPU 65.22s WALL ( 300616 calls) Parallel routines fft_scatter : 42.57s CPU 22.63s WALL ( 300897 calls) PWSCF : 3m24.91s CPU 1m50.39s WALL This run was terminated on: 4:14:14 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=