Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:11 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 66 46 13 4380 2554 376 Max 67 47 15 4391 2581 379 Sum 2407 1675 475 157929 92405 13597 bravais-lattice index = 14 lattice parameter (alat) = 8.7494 a.u. unit-cell volume = 957.1555 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.749431 celldm(2)= 1.000000 celldm(3)= 1.650108 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 1.650108 ) 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 0.606021 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Mn 15.00 54.93800 Mn( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2020070), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2020070), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2020070), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2020070), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2020070), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2020070), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2020070), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2020070), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2020070), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2020070), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 157929 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 92405 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 680, 84) NL pseudopotentials 0.88 Mb ( 340, 170) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4387) G-vector shells 0.02 Mb ( 2110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 680, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.44 Mb ( 170, 2, 84) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 69.99239, renormalised to 70.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 18.0 secs total energy = -793.97760381 Ry Harris-Foulkes estimate = -794.23704296 Ry estimated scf accuracy < 0.36987049 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 5.5 total cpu time spent up to now is 26.6 secs total energy = -793.76405367 Ry Harris-Foulkes estimate = -794.28309774 Ry estimated scf accuracy < 1.62196668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 6.3 total cpu time spent up to now is 35.3 secs total energy = -793.77149665 Ry Harris-Foulkes estimate = -794.39794813 Ry estimated scf accuracy < 4.78895538 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 5.1 total cpu time spent up to now is 43.2 secs total energy = -794.10988965 Ry Harris-Foulkes estimate = -794.13018443 Ry estimated scf accuracy < 0.05361833 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 4.5 total cpu time spent up to now is 49.9 secs total energy = -794.11729624 Ry Harris-Foulkes estimate = -794.11826059 Ry estimated scf accuracy < 0.00238816 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 6.7 total cpu time spent up to now is 59.4 secs total energy = -794.11815833 Ry Harris-Foulkes estimate = -794.11840013 Ry estimated scf accuracy < 0.00073257 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.9 total cpu time spent up to now is 64.8 secs total energy = -794.11828136 Ry Harris-Foulkes estimate = -794.11831102 Ry estimated scf accuracy < 0.00009460 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.5 total cpu time spent up to now is 70.4 secs total energy = -794.11829965 Ry Harris-Foulkes estimate = -794.11830164 Ry estimated scf accuracy < 0.00000764 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.8 total cpu time spent up to now is 77.1 secs total energy = -794.11830142 Ry Harris-Foulkes estimate = -794.11830150 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 4.4 total cpu time spent up to now is 85.6 secs total energy = -794.11830153 Ry Harris-Foulkes estimate = -794.11830153 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.6 total cpu time spent up to now is 92.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11549 PWs) bands (ev): -69.2792 -69.2792 -69.2741 -69.2741 -39.0672 -39.0672 -39.0585 -39.0585 -37.8974 -37.8974 -37.8874 -37.8874 -37.8292 -37.8292 -37.8196 -37.8196 -32.6986 -32.6986 -14.7579 -14.7579 -14.7551 -14.7551 -14.7517 -14.7517 -14.7462 -14.7462 -13.9593 -13.9593 -13.5773 -13.5773 -13.5761 -13.5761 -11.7904 -11.7904 -11.7813 -11.7813 -11.7758 -11.7758 -11.7630 -11.7630 -11.7605 -11.7605 -11.7572 -11.7572 -2.0279 -2.0279 -1.3481 -1.3481 4.8169 4.8169 6.5405 6.5405 6.8976 6.8976 7.4755 7.4755 7.4859 7.4859 7.5509 7.5509 8.3198 8.3198 8.4231 8.4231 8.9864 8.9864 9.0736 9.0736 9.0767 9.0767 9.8111 9.8111 10.0457 10.0457 10.1197 10.1197 10.3336 10.3336 11.0137 11.0137 11.3729 11.3729 11.6442 11.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4499 0.4499 0.0013 0.0013 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2020 ( 11573 PWs) bands (ev): -69.2793 -69.2793 -69.2757 -69.2757 -39.0672 -39.0672 -39.0585 -39.0585 -37.8975 -37.8975 -37.8874 -37.8874 -37.8293 -37.8293 -37.8196 -37.8196 -32.6986 -32.6986 -14.7583 -14.7583 -14.7547 -14.7547 -14.7519 -14.7519 -14.7459 -14.7459 -13.9593 -13.9593 -13.5773 -13.5773 -13.5761 -13.5761 -11.7896 -11.7896 -11.7820 -11.7820 -11.7743 -11.7743 -11.7645 -11.7645 -11.7610 -11.7610 -11.7567 -11.7567 -1.8782 -1.8782 -1.5413 -1.5413 5.2669 5.2669 6.2265 6.2265 6.8764 6.8764 7.3154 7.3154 7.3189 7.3189 7.6345 7.6345 8.3898 8.3898 8.5158 8.5158 8.9373 8.9373 9.0131 9.0131 9.0209 9.0209 9.6918 9.6918 9.8964 9.8964 10.1237 10.1237 10.3723 10.3723 11.0615 11.0615 11.1725 11.1725 11.6039 11.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.1035 0.1035 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 11591 PWs) bands (ev): -69.2795 -69.2795 -69.2772 -69.2772 -39.0668 -39.0668 -39.0590 -39.0590 -37.8970 -37.8970 -37.8882 -37.8882 -37.8286 -37.8286 -37.8201 -37.8201 -32.6984 -32.6984 -14.7575 -14.7575 -14.7563 -14.7563 -14.7493 -14.7493 -14.7466 -14.7466 -13.9610 -13.9610 -13.5814 -13.5814 -13.5758 -13.5758 -11.7883 -11.7883 -11.7826 -11.7826 -11.7735 -11.7735 -11.7649 -11.7649 -11.7591 -11.7591 -11.7565 -11.7565 -1.8924 -1.8924 -1.2979 -1.2979 5.0089 5.0089 6.2543 6.2543 6.6506 6.6506 7.2304 7.2304 7.3737 7.3737 7.5714 7.5714 8.3019 8.3019 8.3686 8.3686 8.8352 8.8352 8.9975 8.9975 9.0190 9.0190 9.3027 9.3027 9.6697 9.6697 9.8149 9.8149 10.3658 10.3658 10.9011 10.9011 11.2297 11.2297 11.4830 11.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2667 0.2667 0.0694 0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2020 ( 11594 PWs) bands (ev): -69.2796 -69.2796 -69.2773 -69.2773 -39.0668 -39.0668 -39.0590 -39.0590 -37.8970 -37.8970 -37.8881 -37.8881 -37.8287 -37.8287 -37.8202 -37.8202 -32.6984 -32.6984 -14.7578 -14.7578 -14.7559 -14.7559 -14.7495 -14.7495 -14.7463 -14.7463 -13.9610 -13.9610 -13.5814 -13.5814 -13.5759 -13.5759 -11.7878 -11.7878 -11.7833 -11.7833 -11.7720 -11.7720 -11.7663 -11.7663 -11.7595 -11.7595 -11.7561 -11.7561 -1.7560 -1.7560 -1.4663 -1.4663 5.3249 5.3249 5.9401 5.9401 6.7746 6.7746 7.0881 7.0881 7.3522 7.3522 7.6423 7.6423 8.3339 8.3339 8.4251 8.4251 8.7791 8.7791 8.9787 8.9787 9.0018 9.0018 9.4244 9.4244 9.7209 9.7209 9.9279 9.9279 10.0858 10.0858 10.2523 10.2523 11.4166 11.4166 11.7052 11.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5902 0.5902 0.2094 0.2094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 11570 PWs) bands (ev): -69.2784 -69.2784 -69.2767 -69.2767 -39.0655 -39.0655 -39.0604 -39.0604 -37.8956 -37.8956 -37.8898 -37.8898 -37.8270 -37.8270 -37.8215 -37.8215 -32.6980 -32.6980 -14.7590 -14.7590 -14.7545 -14.7545 -14.7485 -14.7485 -14.7452 -14.7452 -13.9647 -13.9647 -13.5898 -13.5898 -13.5751 -13.5751 -11.7864 -11.7864 -11.7821 -11.7821 -11.7714 -11.7714 -11.7674 -11.7674 -11.7563 -11.7563 -11.7550 -11.7550 -1.5725 -1.5725 -1.2120 -1.2120 5.2820 5.2820 5.5156 5.5156 6.2871 6.2871 6.9647 6.9647 7.3536 7.3536 7.5787 7.5787 8.2701 8.2701 8.3523 8.3523 8.5762 8.5762 8.8720 8.8720 8.8853 8.8853 9.0063 9.0063 9.3000 9.3000 9.4402 9.4402 9.7314 9.7314 10.2579 10.2579 11.3822 11.3822 11.7751 11.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9993 0.9993 0.1592 0.1592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2020 ( 11562 PWs) bands (ev): -69.2776 -69.2776 -69.2768 -69.2768 -39.0655 -39.0655 -39.0604 -39.0604 -37.8956 -37.8956 -37.8898 -37.8898 -37.8270 -37.8270 -37.8215 -37.8215 -32.6980 -32.6980 -14.7591 -14.7591 -14.7544 -14.7544 -14.7485 -14.7485 -14.7451 -14.7451 -13.9647 -13.9647 -13.5898 -13.5898 -13.5752 -13.5752 -11.7863 -11.7863 -11.7822 -11.7822 -11.7712 -11.7712 -11.7675 -11.7675 -11.7565 -11.7565 -11.7548 -11.7548 -1.4715 -1.4715 -1.3212 -1.3212 5.1844 5.1844 5.3583 5.3583 6.6034 6.6034 6.9861 6.9861 7.3247 7.3247 7.7348 7.7348 8.2647 8.2647 8.3382 8.3382 8.5362 8.5362 8.8226 8.8226 8.8860 8.8860 9.1743 9.1743 9.3376 9.3376 9.4620 9.4620 9.7058 9.7058 10.1728 10.1728 11.2294 11.2294 11.8188 11.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11546 PWs) bands (ev): -69.2775 -69.2775 -69.2756 -69.2756 -39.0644 -39.0644 -39.0615 -39.0615 -37.8945 -37.8945 -37.8911 -37.8911 -37.8258 -37.8258 -37.8226 -37.8226 -32.6978 -32.6978 -14.7598 -14.7598 -14.7530 -14.7530 -14.7494 -14.7494 -14.7437 -14.7437 -13.9666 -13.9666 -13.5939 -13.5939 -13.5748 -13.5748 -11.7871 -11.7871 -11.7797 -11.7797 -11.7729 -11.7729 -11.7665 -11.7665 -11.7547 -11.7547 -11.7544 -11.7544 -1.3434 -1.3434 -1.2170 -1.2170 5.0032 5.0032 5.3404 5.3404 6.5644 6.5644 6.7080 6.7080 7.3758 7.3758 7.5503 7.5503 8.2714 8.2714 8.3272 8.3272 8.5512 8.5512 8.8058 8.8058 8.9310 8.9310 9.0090 9.0090 9.0095 9.0095 9.0853 9.0853 9.3782 9.3782 10.1787 10.1787 11.2765 11.2765 12.2484 12.2484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.1351 0.1351 0.1307 0.1307 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2020 ( 11566 PWs) bands (ev): -69.2780 -69.2780 -69.2770 -69.2770 -39.0644 -39.0644 -39.0615 -39.0615 -37.8945 -37.8945 -37.8912 -37.8912 -37.8258 -37.8258 -37.8226 -37.8226 -32.6978 -32.6978 -14.7597 -14.7597 -14.7531 -14.7531 -14.7492 -14.7492 -14.7437 -14.7437 -13.9666 -13.9666 -13.5939 -13.5939 -13.5748 -13.5748 -11.7870 -11.7870 -11.7799 -11.7799 -11.7736 -11.7736 -11.7655 -11.7655 -11.7547 -11.7547 -11.7545 -11.7545 -1.3327 -1.3327 -1.2199 -1.2199 4.8246 4.8246 5.1652 5.1652 6.7211 6.7211 6.9085 6.9085 7.3914 7.3914 7.7067 7.7067 8.2615 8.2615 8.3493 8.3493 8.5397 8.5397 8.6736 8.6736 8.9756 8.9756 9.0173 9.0173 9.0547 9.0547 9.1697 9.1697 9.7415 9.7415 10.3459 10.3459 11.2146 11.2146 11.6271 11.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6452 0.6452 0.0781 0.0781 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 11573 PWs) bands (ev): -69.2784 -69.2784 -69.2769 -69.2769 -39.0658 -39.0658 -39.0600 -39.0600 -37.8960 -37.8960 -37.8894 -37.8894 -37.8275 -37.8275 -37.8211 -37.8211 -32.6981 -32.6981 -14.7582 -14.7582 -14.7556 -14.7556 -14.7476 -14.7476 -14.7464 -14.7464 -13.9637 -13.9637 -13.5874 -13.5874 -13.5757 -13.5757 -11.7857 -11.7857 -11.7836 -11.7836 -11.7708 -11.7708 -11.7675 -11.7675 -11.7570 -11.7570 -11.7555 -11.7555 -1.6636 -1.6636 -1.2276 -1.2276 5.2738 5.2738 5.7685 5.7685 6.3325 6.3325 6.9983 6.9983 7.2558 7.2558 7.5117 7.5117 8.2393 8.2393 8.3967 8.3967 8.5927 8.5927 8.8942 8.8942 8.9267 8.9267 9.0691 9.0691 9.3551 9.3551 9.5144 9.5144 9.8671 9.8671 10.4956 10.4956 11.4197 11.4197 11.8715 11.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9851 0.9851 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2020 ( 11570 PWs) bands (ev): -69.2786 -69.2786 -69.2764 -69.2764 -39.0658 -39.0658 -39.0600 -39.0600 -37.8960 -37.8960 -37.8894 -37.8894 -37.8275 -37.8275 -37.8211 -37.8211 -32.6981 -32.6981 -14.7580 -14.7580 -14.7558 -14.7558 -14.7475 -14.7475 -14.7465 -14.7465 -13.9637 -13.9637 -13.5874 -13.5874 -13.5757 -13.5757 -11.7860 -11.7860 -11.7835 -11.7835 -11.7700 -11.7700 -11.7680 -11.7680 -11.7573 -11.7573 -11.7553 -11.7553 -1.5631 -1.5631 -1.3410 -1.3410 5.2643 5.2643 5.5439 5.5439 6.6416 6.6416 6.9507 6.9507 7.3048 7.3048 7.6066 7.6066 8.2568 8.2568 8.3851 8.3851 8.6390 8.6390 8.8609 8.8609 8.8905 8.8905 9.1836 9.1836 9.3328 9.3328 9.5956 9.5956 9.9149 9.9149 10.2175 10.2175 11.5358 11.5358 11.7954 11.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 11561 PWs) bands (ev): -69.2775 -69.2775 -69.2769 -69.2769 -39.0644 -39.0644 -39.0615 -39.0615 -37.8945 -37.8945 -37.8911 -37.8911 -37.8258 -37.8258 -37.8226 -37.8226 -32.6978 -32.6978 -14.7588 -14.7588 -14.7547 -14.7547 -14.7480 -14.7480 -14.7445 -14.7445 -13.9665 -13.9665 -13.5931 -13.5931 -13.5757 -13.5757 -11.7858 -11.7858 -11.7817 -11.7817 -11.7707 -11.7707 -11.7675 -11.7675 -11.7550 -11.7550 -11.7545 -11.7545 -1.3724 -1.3724 -1.1902 -1.1902 5.2067 5.2067 5.4121 5.4121 6.3722 6.3722 6.7737 6.7737 7.0732 7.0732 7.3552 7.3552 8.2265 8.2265 8.3529 8.3529 8.5286 8.5286 8.7902 8.7902 8.8744 8.8744 8.9248 8.9248 9.1581 9.1581 9.2458 9.2458 9.3569 9.3569 10.2257 10.2257 11.7783 11.7783 12.0017 12.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2020 ( 11551 PWs) bands (ev): -69.2772 -69.2772 -69.2764 -69.2764 -39.0644 -39.0644 -39.0614 -39.0614 -37.8945 -37.8945 -37.8911 -37.8911 -37.8258 -37.8258 -37.8226 -37.8226 -32.6978 -32.6978 -14.7588 -14.7588 -14.7548 -14.7548 -14.7477 -14.7477 -14.7445 -14.7445 -13.9665 -13.9665 -13.5931 -13.5931 -13.5757 -13.5757 -11.7857 -11.7857 -11.7815 -11.7815 -11.7713 -11.7713 -11.7672 -11.7672 -11.7551 -11.7551 -11.7544 -11.7544 -1.3207 -1.3207 -1.2382 -1.2382 5.0379 5.0379 5.2598 5.2598 6.4352 6.4352 6.8609 6.8609 7.2386 7.2386 7.6036 7.6036 8.2341 8.2341 8.3951 8.3951 8.4486 8.4486 8.6912 8.6912 8.8629 8.8629 8.9854 8.9854 9.1410 9.1410 9.3183 9.3183 9.6881 9.6881 10.0537 10.0537 11.6620 11.6620 11.9061 11.9061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4682 0.4682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11586 PWs) bands (ev): -69.2784 -69.2784 -69.2784 -69.2784 -39.0630 -39.0630 -39.0629 -39.0629 -37.8932 -37.8932 -37.8926 -37.8926 -37.8245 -37.8245 -37.8239 -37.8239 -32.6977 -32.6977 -14.7575 -14.7575 -14.7562 -14.7562 -14.7468 -14.7468 -14.7449 -14.7449 -13.9674 -13.9674 -13.5942 -13.5942 -13.5765 -13.5765 -11.7838 -11.7838 -11.7835 -11.7835 -11.7697 -11.7697 -11.7677 -11.7677 -11.7546 -11.7546 -11.7544 -11.7544 -1.2242 -1.2242 -1.2227 -1.2227 5.2720 5.2720 5.4720 5.4720 6.1328 6.1328 6.6764 6.6764 6.9487 6.9487 7.1266 7.1266 8.1899 8.1899 8.3245 8.3245 8.6720 8.6720 8.6901 8.6901 8.8689 8.8689 8.9862 8.9862 8.9982 8.9982 9.2131 9.2131 9.2337 9.2337 10.1877 10.1877 11.6842 11.6842 12.2367 12.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4547 0.4547 0.2560 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2020 ( 11562 PWs) bands (ev): -69.2772 -69.2772 -69.2772 -69.2772 -39.0630 -39.0630 -39.0629 -39.0629 -37.8932 -37.8932 -37.8926 -37.8926 -37.8245 -37.8245 -37.8238 -37.8238 -32.6977 -32.6977 -14.7575 -14.7575 -14.7565 -14.7565 -14.7464 -14.7464 -14.7449 -14.7449 -13.9674 -13.9674 -13.5942 -13.5942 -13.5765 -13.5765 -11.7833 -11.7833 -11.7833 -11.7833 -11.7695 -11.7695 -11.7686 -11.7686 -11.7547 -11.7547 -11.7542 -11.7542 -1.2206 -1.2206 -1.2192 -1.2192 5.0951 5.0951 5.3874 5.3874 5.9678 5.9678 6.6870 6.6870 7.2355 7.2355 7.4894 7.4894 8.2117 8.2117 8.3286 8.3286 8.5637 8.5637 8.5928 8.5928 8.8498 8.8498 8.9897 8.9897 9.0098 9.0098 9.5053 9.5053 9.5115 9.5115 9.9219 9.9219 11.9227 11.9227 11.9275 11.9275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3920 0.3920 0.1278 0.1278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2020 ( 11594 PWs) bands (ev): -69.2799 -69.2799 -69.2771 -69.2771 -39.0668 -39.0668 -39.0590 -39.0590 -37.8970 -37.8970 -37.8881 -37.8881 -37.8286 -37.8286 -37.8202 -37.8202 -32.6984 -32.6984 -14.7575 -14.7575 -14.7562 -14.7562 -14.7495 -14.7495 -14.7464 -14.7464 -13.9610 -13.9610 -13.5814 -13.5814 -13.5759 -13.5759 -11.7879 -11.7879 -11.7833 -11.7833 -11.7722 -11.7722 -11.7659 -11.7659 -11.7595 -11.7595 -11.7562 -11.7562 -1.7618 -1.7618 -1.4591 -1.4591 5.2877 5.2877 5.9622 5.9622 6.7943 6.7943 7.0808 7.0808 7.4101 7.4101 7.5662 7.5662 8.3350 8.3350 8.4200 8.4200 8.8032 8.8032 8.9530 8.9530 9.0133 9.0133 9.4202 9.4202 9.6919 9.6919 9.8571 9.8571 10.1113 10.1113 10.6060 10.6060 11.3427 11.3427 11.8065 11.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9055 0.9055 0.1017 0.1017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2020 ( 11562 PWs) bands (ev): -69.2786 -69.2786 -69.2759 -69.2759 -39.0654 -39.0654 -39.0604 -39.0604 -37.8956 -37.8956 -37.8899 -37.8899 -37.8270 -37.8270 -37.8215 -37.8215 -32.6980 -32.6980 -14.7588 -14.7588 -14.7547 -14.7547 -14.7483 -14.7483 -14.7454 -14.7454 -13.9647 -13.9647 -13.5898 -13.5898 -13.5752 -13.5752 -11.7868 -11.7868 -11.7823 -11.7823 -11.7717 -11.7717 -11.7662 -11.7662 -11.7565 -11.7565 -11.7550 -11.7550 -1.5070 -1.5070 -1.2806 -1.2806 5.0625 5.0625 5.4027 5.4027 6.6804 6.6804 6.9578 6.9578 7.4208 7.4208 7.5853 7.5853 8.2732 8.2732 8.3555 8.3555 8.6731 8.6731 8.8155 8.8155 8.8631 8.8631 9.1206 9.1206 9.2726 9.2726 9.4363 9.4363 10.0868 10.0868 10.5583 10.5583 11.1592 11.1592 11.4503 11.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2020 ( 11551 PWs) bands (ev): -69.2775 -69.2775 -69.2762 -69.2762 -39.0644 -39.0644 -39.0614 -39.0614 -37.8945 -37.8945 -37.8911 -37.8911 -37.8258 -37.8258 -37.8226 -37.8226 -32.6978 -32.6978 -14.7587 -14.7587 -14.7549 -14.7549 -14.7477 -14.7477 -14.7446 -14.7446 -13.9665 -13.9665 -13.5931 -13.5931 -13.5757 -13.5757 -11.7859 -11.7859 -11.7815 -11.7815 -11.7714 -11.7714 -11.7668 -11.7668 -11.7551 -11.7551 -11.7545 -11.7545 -1.3448 -1.3448 -1.2122 -1.2122 5.0061 5.0061 5.2586 5.2586 6.4601 6.4601 6.8819 6.8819 7.2343 7.2343 7.5707 7.5707 8.2363 8.2363 8.3847 8.3847 8.5196 8.5196 8.6686 8.6686 8.8710 8.8710 8.9715 8.9715 9.1306 9.1306 9.3017 9.3017 9.8095 9.8095 10.1172 10.1172 11.4274 11.4274 12.0862 12.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7097 0.7097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9837 ev ! total energy = -794.11830153 Ry Harris-Foulkes estimate = -794.11830153 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -458.38929961 Ry hartree contribution = 253.52043389 Ry xc contribution = -121.76881410 Ry ewald contribution = -467.47963769 Ry smearing contrib. (-TS) = -0.00098401 Ry convergence has been achieved in 11 iterations Writing output data file CaxMnBix2.save init_run : 2.23s CPU 2.36s WALL ( 1 calls) electrons : 84.03s CPU 88.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.81s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 72.05s CPU 74.50s WALL ( 12 calls) sum_band : 10.36s CPU 11.28s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.48s CPU 2.46s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.27s WALL ( 425 calls) cegterg : 68.42s CPU 70.63s WALL ( 204 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.72s WALL ( 204 calls) addusdens : 0.96s CPU 1.79s WALL ( 12 calls) Called by *egterg: h_psi : 44.31s CPU 44.93s WALL ( 1115 calls) s_psi : 2.17s CPU 2.10s WALL ( 1115 calls) g_psi : 0.09s CPU 0.12s WALL ( 894 calls) cdiaghg : 14.05s CPU 14.09s WALL ( 1081 calls) cegterg:over : 3.27s CPU 3.28s WALL ( 894 calls) cegterg:upda : 3.07s CPU 3.22s WALL ( 894 calls) cegterg:last : 0.96s CPU 0.93s WALL ( 204 calls) cdiaghg:chol : 0.84s CPU 0.84s WALL ( 1081 calls) cdiaghg:inve : 0.62s CPU 0.59s WALL ( 1081 calls) cdiaghg:para : 1.02s CPU 1.06s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 39.00s CPU 39.57s WALL ( 1115 calls) h_psi:vnl : 5.14s CPU 5.17s WALL ( 1115 calls) add_vuspsi : 2.60s CPU 2.67s WALL ( 1115 calls) General routines calbec : 3.41s CPU 3.34s WALL ( 1319 calls) fft : 0.20s CPU 0.23s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 43.36s CPU 44.05s WALL ( 225524 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 13.79s CPU 13.96s WALL ( 225986 calls) PWSCF : 1m30.62s CPU 1m36.52s WALL This run was terminated on: 14:24:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=