Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54: 5 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 74 38 10 5200 1924 284 Max 75 39 11 5206 1951 295 Sum 2665 1369 379 187329 69567 10367 bravais-lattice index = 14 lattice parameter (alat) = 9.1841 a.u. unit-cell volume = 1134.6750 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 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)= 9.184068 celldm(2)= 1.000000 celldm(3)= 1.691358 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 1.691358 ) 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 0.591241 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 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 0.1970803), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1970803), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1970803), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1970803), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1970803), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1970803), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1970803), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1970803), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1970803), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1970803), 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: 187329 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 69567 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 492, 72) NL pseudopotentials 0.49 Mb ( 246, 131) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5206) G-vector shells 0.02 Mb ( 2570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 492, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 131, 2, 72) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 59.97940, renormalised to 60.00000 Starting wfc are 66 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 4.8 total cpu time spent up to now is 14.4 secs total energy = -625.98301613 Ry Harris-Foulkes estimate = -626.06194951 Ry estimated scf accuracy < 0.13024359 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 5.0 total cpu time spent up to now is 20.1 secs total energy = -625.96132291 Ry Harris-Foulkes estimate = -626.12178467 Ry estimated scf accuracy < 0.43182886 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 5.0 total cpu time spent up to now is 25.5 secs total energy = -626.03786997 Ry Harris-Foulkes estimate = -626.03993121 Ry estimated scf accuracy < 0.00712794 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.2 total cpu time spent up to now is 30.2 secs total energy = -626.03924443 Ry Harris-Foulkes estimate = -626.03940420 Ry estimated scf accuracy < 0.00050758 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-07, avg # of iterations = 4.1 total cpu time spent up to now is 35.1 secs total energy = -626.03935943 Ry Harris-Foulkes estimate = -626.03936450 Ry estimated scf accuracy < 0.00001866 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 39.8 secs total energy = -626.03936587 Ry Harris-Foulkes estimate = -626.03936563 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 44.4 secs total energy = -626.03936602 Ry Harris-Foulkes estimate = -626.03936600 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-11, avg # of iterations = 3.1 total cpu time spent up to now is 49.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8677 PWs) bands (ev): -68.7421 -68.7421 -68.7417 -68.7417 -35.6826 -35.6826 -35.6803 -35.6803 -35.3948 -35.3948 -35.3943 -35.3943 -35.3924 -35.3924 -35.3920 -35.3920 -20.5618 -20.5618 -15.8140 -15.8140 -15.8136 -15.8136 -15.8101 -15.8101 -15.8089 -15.8089 -12.8539 -12.8539 -12.8538 -12.8538 -12.8378 -12.8378 -12.8354 -12.8354 -12.8304 -12.8304 -12.8301 -12.8301 -7.2163 -7.2163 -5.3316 -5.3316 -5.1197 -5.1197 -3.1090 -3.1090 -2.3295 -2.3295 3.6045 3.6045 5.8478 5.8478 5.9459 5.9459 6.7932 6.7932 8.0031 8.0031 8.0069 8.0069 8.0165 8.0165 8.4077 8.4077 9.3386 9.3386 9.8962 9.8962 9.8970 9.8970 10.3344 10.3344 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 0.7575 0.7575 0.7033 0.7033 0.5386 0.5386 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 0.1971 ( 8714 PWs) bands (ev): -68.7421 -68.7421 -68.7417 -68.7417 -35.6826 -35.6826 -35.6803 -35.6803 -35.3948 -35.3948 -35.3943 -35.3943 -35.3923 -35.3923 -35.3920 -35.3920 -20.5618 -20.5618 -15.8143 -15.8143 -15.8136 -15.8136 -15.8102 -15.8102 -15.8092 -15.8092 -12.8555 -12.8555 -12.8525 -12.8525 -12.8380 -12.8380 -12.8354 -12.8354 -12.8309 -12.8309 -12.8300 -12.8300 -7.2172 -7.2172 -5.3406 -5.3406 -5.1197 -5.1197 -2.9260 -2.9260 -2.5393 -2.5393 4.0163 4.0163 5.3419 5.3419 6.0866 6.0866 6.7372 6.7372 6.9882 6.9882 7.5861 7.5861 8.3744 8.3744 9.0974 9.0974 9.7434 9.7434 9.7529 9.7529 10.1674 10.1674 10.9429 10.9429 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 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 ( 8661 PWs) bands (ev): -68.7420 -68.7420 -68.7417 -68.7417 -35.6824 -35.6824 -35.6804 -35.6804 -35.3948 -35.3948 -35.3942 -35.3942 -35.3924 -35.3924 -35.3920 -35.3920 -20.5594 -20.5594 -15.8134 -15.8134 -15.8132 -15.8132 -15.8100 -15.8100 -15.8088 -15.8088 -12.8534 -12.8534 -12.8527 -12.8527 -12.8381 -12.8381 -12.8354 -12.8354 -12.8297 -12.8297 -12.8294 -12.8294 -7.2262 -7.2262 -5.3255 -5.3255 -5.1722 -5.1722 -2.9573 -2.9573 -2.3463 -2.3463 3.7863 3.7863 5.2383 5.2383 5.5088 5.5088 6.4014 6.4014 6.7452 6.7452 7.5168 7.5168 8.8894 8.8894 8.9683 8.9683 9.8417 9.8417 10.1280 10.1280 10.2416 10.2416 10.6743 10.6743 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 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 0.1971 ( 8697 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6825 -35.6825 -35.6804 -35.6804 -35.3948 -35.3948 -35.3943 -35.3943 -35.3924 -35.3924 -35.3920 -35.3920 -20.5594 -20.5594 -15.8135 -15.8135 -15.8133 -15.8133 -15.8099 -15.8099 -15.8091 -15.8091 -12.8542 -12.8542 -12.8521 -12.8521 -12.8378 -12.8378 -12.8358 -12.8358 -12.8303 -12.8303 -12.8292 -12.8292 -7.2268 -7.2268 -5.3319 -5.3319 -5.1715 -5.1715 -2.8061 -2.8061 -2.5129 -2.5129 4.0197 4.0197 5.0083 5.0083 5.6321 5.6321 6.3170 6.3170 6.7693 6.7693 7.0231 7.0231 8.8163 8.8163 9.3768 9.3768 10.1077 10.1077 10.2461 10.2461 10.4390 10.4390 10.7028 10.7028 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 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 ( 8674 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6821 -35.6821 -35.6808 -35.6808 -35.3948 -35.3948 -35.3941 -35.3941 -35.3926 -35.3926 -35.3920 -35.3920 -20.5544 -20.5544 -15.8130 -15.8130 -15.8123 -15.8123 -15.8098 -15.8098 -15.8083 -15.8083 -12.8527 -12.8527 -12.8507 -12.8507 -12.8388 -12.8388 -12.8352 -12.8352 -12.8286 -12.8286 -12.8282 -12.8282 -7.2484 -7.2484 -5.3545 -5.3545 -5.2133 -5.2133 -2.6471 -2.6471 -2.3791 -2.3791 3.8743 3.8743 4.2105 4.2105 5.1993 5.1993 5.9654 5.9654 6.2356 6.2356 6.8400 6.8400 8.3740 8.3740 9.5912 9.5912 10.4579 10.4579 10.5901 10.5901 10.7786 10.7786 11.4286 11.4286 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 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 0.1971 ( 8683 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6821 -35.6821 -35.6808 -35.6808 -35.3948 -35.3948 -35.3941 -35.3941 -35.3926 -35.3926 -35.3920 -35.3920 -20.5544 -20.5544 -15.8129 -15.8129 -15.8126 -15.8126 -15.8096 -15.8096 -15.8086 -15.8086 -12.8528 -12.8528 -12.8508 -12.8508 -12.8380 -12.8380 -12.8359 -12.8359 -12.8288 -12.8288 -12.8280 -12.8280 -7.2485 -7.2485 -5.3548 -5.3548 -5.2140 -5.2140 -2.5961 -2.5961 -2.4328 -2.4328 3.8545 3.8545 4.1951 4.1951 5.3734 5.3734 5.7950 5.7950 6.3469 6.3469 6.8591 6.8591 8.4120 8.4120 9.4787 9.4787 10.1142 10.1142 10.3999 10.3999 10.9049 10.9049 11.3444 11.3444 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 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 ( 8708 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6818 -35.6818 -35.6811 -35.6811 -35.3948 -35.3948 -35.3941 -35.3941 -35.3927 -35.3927 -35.3919 -35.3919 -20.5520 -20.5520 -15.8129 -15.8129 -15.8120 -15.8120 -15.8098 -15.8098 -15.8082 -15.8082 -12.8525 -12.8525 -12.8498 -12.8498 -12.8394 -12.8394 -12.8351 -12.8351 -12.8280 -12.8280 -12.8277 -12.8277 -7.2608 -7.2608 -5.3894 -5.3894 -5.2040 -5.2040 -2.4942 -2.4942 -2.3841 -2.3841 3.5009 3.5009 4.0279 4.0279 5.5008 5.5008 5.5471 5.5471 6.2593 6.2593 6.4806 6.4806 8.1350 8.1350 9.9349 9.9349 10.0306 10.0306 10.8933 10.8933 11.6334 11.6334 11.7027 11.7027 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 0.0002 0.0002 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 0.1971 ( 8666 PWs) bands (ev): -68.7419 -68.7419 -68.7418 -68.7418 -35.6818 -35.6818 -35.6811 -35.6811 -35.3948 -35.3948 -35.3940 -35.3940 -35.3927 -35.3927 -35.3919 -35.3919 -20.5520 -20.5520 -15.8127 -15.8127 -15.8120 -15.8120 -15.8094 -15.8094 -15.8083 -15.8083 -12.8523 -12.8523 -12.8499 -12.8499 -12.8381 -12.8381 -12.8357 -12.8357 -12.8281 -12.8281 -12.8273 -12.8273 -7.2607 -7.2607 -5.3878 -5.3878 -5.2044 -5.2044 -2.6031 -2.6031 -2.2679 -2.2679 3.5357 3.5357 3.8403 3.8403 5.2993 5.2993 5.9649 5.9649 6.1004 6.1004 7.0629 7.0629 8.2786 8.2786 9.2115 9.2115 9.6161 9.6161 10.2531 10.2531 10.8627 10.8627 11.6367 11.6367 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 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 0.2887-0.0000 ( 8669 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6822 -35.6822 -35.6807 -35.6807 -35.3948 -35.3948 -35.3941 -35.3941 -35.3925 -35.3925 -35.3920 -35.3920 -20.5557 -20.5557 -15.8131 -15.8131 -15.8125 -15.8125 -15.8099 -15.8099 -15.8085 -15.8085 -12.8527 -12.8527 -12.8512 -12.8512 -12.8385 -12.8385 -12.8354 -12.8354 -12.8289 -12.8289 -12.8285 -12.8285 -7.2422 -7.2422 -5.3314 -5.3314 -5.2233 -5.2233 -2.7247 -2.7247 -2.3706 -2.3706 3.9383 3.9383 4.5394 4.5394 5.0921 5.0921 5.9052 5.9052 6.2009 6.2009 7.0812 7.0812 9.0768 9.0768 9.4475 9.4475 9.9305 9.9305 10.5447 10.5447 10.7328 10.7328 11.4187 11.4187 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 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 0.1971 ( 8681 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6822 -35.6822 -35.6807 -35.6807 -35.3948 -35.3948 -35.3941 -35.3941 -35.3925 -35.3925 -35.3920 -35.3920 -20.5557 -20.5557 -15.8130 -15.8130 -15.8127 -15.8127 -15.8096 -15.8096 -15.8088 -15.8088 -12.8526 -12.8526 -12.8515 -12.8515 -12.8378 -12.8378 -12.8361 -12.8361 -12.8292 -12.8292 -12.8283 -12.8283 -7.2424 -7.2424 -5.3328 -5.3328 -5.2237 -5.2237 -2.6765 -2.6765 -2.4187 -2.4187 3.8943 3.8943 4.3658 4.3658 5.4336 5.4336 5.9027 5.9027 6.3649 6.3649 6.8969 6.8969 9.0487 9.0487 9.5192 9.5192 10.0374 10.0374 10.2678 10.2678 10.3940 10.3940 11.1703 11.1704 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 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 ( 8675 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6818 -35.6818 -35.6811 -35.6811 -35.3948 -35.3948 -35.3939 -35.3939 -35.3928 -35.3928 -35.3919 -35.3919 -20.5520 -20.5520 -15.8126 -15.8126 -15.8119 -15.8119 -15.8097 -15.8097 -15.8082 -15.8082 -12.8520 -12.8520 -12.8498 -12.8498 -12.8388 -12.8388 -12.8355 -12.8355 -12.8280 -12.8280 -12.8277 -12.8277 -7.2594 -7.2594 -5.3656 -5.3656 -5.2351 -5.2351 -2.4845 -2.4845 -2.3865 -2.3865 3.6779 3.6779 4.0396 4.0396 5.0187 5.0187 5.7305 5.7305 5.9275 5.9275 6.5392 6.5392 9.0871 9.0871 9.8806 9.8806 10.2976 10.2976 10.5959 10.5959 11.0837 11.0838 11.3623 11.3623 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 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 0.1971 ( 8684 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6818 -35.6818 -35.6811 -35.6811 -35.3948 -35.3948 -35.3939 -35.3939 -35.3928 -35.3928 -35.3919 -35.3919 -20.5520 -20.5520 -15.8127 -15.8127 -15.8122 -15.8122 -15.8095 -15.8095 -15.8082 -15.8082 -12.8520 -12.8520 -12.8503 -12.8503 -12.8381 -12.8381 -12.8358 -12.8358 -12.8282 -12.8282 -12.8275 -12.8275 -7.2593 -7.2593 -5.3643 -5.3643 -5.2355 -5.2355 -2.5294 -2.5294 -2.3441 -2.3441 3.6945 3.6945 3.9933 3.9933 5.0933 5.0933 5.6857 5.6857 6.0271 6.0271 6.5955 6.5955 8.9040 8.9040 9.5419 9.5419 10.1458 10.1458 10.3543 10.3543 11.2184 11.2184 11.6686 11.6686 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 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 ( 8679 PWs) bands (ev): -68.7419 -68.7419 -68.7419 -68.7419 -35.6815 -35.6815 -35.6814 -35.6814 -35.3949 -35.3949 -35.3936 -35.3936 -35.3931 -35.3931 -35.3918 -35.3918 -20.5507 -20.5507 -15.8124 -15.8124 -15.8118 -15.8118 -15.8095 -15.8095 -15.8083 -15.8083 -12.8511 -12.8511 -12.8498 -12.8498 -12.8383 -12.8383 -12.8361 -12.8361 -12.8279 -12.8279 -12.8275 -12.8275 -7.2641 -7.2641 -5.3539 -5.3539 -5.2662 -5.2662 -2.4141 -2.4141 -2.3704 -2.3704 3.6507 3.6507 4.0659 4.0659 4.4697 4.4697 5.8021 5.8021 5.9727 5.9727 6.3232 6.3232 9.9233 9.9233 10.0106 10.0106 10.1994 10.1994 10.4341 10.4341 10.6876 10.6876 10.8677 10.8677 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 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 0.1971 ( 8709 PWs) bands (ev): -68.7419 -68.7419 -68.7419 -68.7419 -35.6815 -35.6815 -35.6815 -35.6815 -35.3949 -35.3949 -35.3936 -35.3936 -35.3931 -35.3931 -35.3918 -35.3918 -20.5507 -20.5507 -15.8126 -15.8126 -15.8122 -15.8122 -15.8096 -15.8096 -15.8082 -15.8082 -12.8512 -12.8512 -12.8506 -12.8506 -12.8382 -12.8382 -12.8358 -12.8358 -12.8281 -12.8281 -12.8275 -12.8275 -7.2639 -7.2639 -5.3525 -5.3525 -5.2662 -5.2662 -2.4178 -2.4178 -2.3769 -2.3769 3.6874 3.6874 4.1152 4.1152 4.5803 4.5803 5.6259 5.6259 5.9961 5.9961 6.2699 6.2699 9.3474 9.3474 9.3877 9.3877 10.4836 10.4836 10.9829 10.9829 11.3630 11.3630 11.5745 11.5745 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 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 0.1925-0.1971 ( 8697 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6825 -35.6825 -35.6804 -35.6804 -35.3948 -35.3948 -35.3943 -35.3943 -35.3924 -35.3924 -35.3920 -35.3920 -20.5594 -20.5594 -15.8135 -15.8135 -15.8133 -15.8133 -15.8099 -15.8099 -15.8092 -15.8092 -12.8541 -12.8541 -12.8522 -12.8522 -12.8377 -12.8377 -12.8360 -12.8360 -12.8302 -12.8302 -12.8293 -12.8293 -7.2268 -7.2268 -5.3316 -5.3316 -5.1716 -5.1716 -2.8303 -2.8303 -2.4846 -2.4846 3.9663 3.9663 4.9418 4.9418 5.7008 5.7008 6.4263 6.4263 6.5667 6.5667 7.3915 7.3915 9.1435 9.1435 9.3438 9.3438 9.6039 9.6039 10.1609 10.1609 10.2949 10.2949 10.5140 10.5140 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 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 0.3849-0.1971 ( 8683 PWs) bands (ev): -68.7420 -68.7420 -68.7418 -68.7418 -35.6821 -35.6821 -35.6808 -35.6808 -35.3948 -35.3948 -35.3941 -35.3941 -35.3926 -35.3926 -35.3920 -35.3920 -20.5544 -20.5544 -15.8129 -15.8129 -15.8125 -15.8125 -15.8094 -15.8094 -15.8088 -15.8088 -12.8521 -12.8521 -12.8514 -12.8514 -12.8377 -12.8377 -12.8362 -12.8362 -12.8288 -12.8288 -12.8281 -12.8281 -7.2485 -7.2485 -5.3538 -5.3538 -5.2144 -5.2144 -2.6948 -2.6948 -2.3193 -2.3193 3.7331 3.7331 4.0323 4.0323 5.4380 5.4380 6.0945 6.0945 6.3353 6.3353 7.3390 7.3390 8.5583 8.5583 9.2379 9.2379 9.4150 9.4150 9.9535 9.9535 10.6196 10.6196 11.0930 11.0930 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 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 0.4811-0.1971 ( 8684 PWs) bands (ev): -68.7419 -68.7419 -68.7418 -68.7418 -35.6818 -35.6818 -35.6811 -35.6811 -35.3948 -35.3948 -35.3939 -35.3939 -35.3928 -35.3928 -35.3919 -35.3919 -20.5520 -20.5520 -15.8127 -15.8127 -15.8122 -15.8122 -15.8095 -15.8095 -15.8083 -15.8083 -12.8518 -12.8518 -12.8505 -12.8505 -12.8381 -12.8381 -12.8358 -12.8358 -12.8283 -12.8283 -12.8275 -12.8275 -7.2593 -7.2593 -5.3640 -5.3640 -5.2356 -5.2356 -2.5710 -2.5710 -2.2969 -2.2969 3.6583 3.6583 3.9287 3.9287 5.1223 5.1223 5.7760 5.7760 6.0165 6.0165 6.7458 6.7458 8.7639 8.7639 9.5717 9.5717 10.0385 10.0385 10.3616 10.3616 11.0465 11.0465 11.2338 11.2338 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 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 8.0186 ev ! total energy = -626.03936602 Ry Harris-Foulkes estimate = -626.03936602 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -379.52458508 Ry hartree contribution = 205.06578786 Ry xc contribution = -120.05823027 Ry ewald contribution = -331.52230414 Ry smearing contrib. (-TS) = -0.00003440 Ry convergence has been achieved in 8 iterations Writing output data file BaxMgBix2.save init_run : 1.66s CPU 1.81s WALL ( 1 calls) electrons : 42.42s CPU 44.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.09s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 35.20s CPU 35.62s WALL ( 9 calls) sum_band : 5.98s CPU 6.78s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.18s CPU 2.14s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 323 calls) cegterg : 33.94s CPU 34.26s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.56s WALL ( 153 calls) addusdens : 0.96s CPU 1.73s WALL ( 9 calls) Called by *egterg: h_psi : 22.14s CPU 22.40s WALL ( 822 calls) s_psi : 1.09s CPU 1.05s WALL ( 822 calls) g_psi : 0.07s CPU 0.06s WALL ( 652 calls) cdiaghg : 7.27s CPU 7.36s WALL ( 788 calls) cegterg:over : 1.40s CPU 1.40s WALL ( 652 calls) cegterg:upda : 1.32s CPU 1.34s WALL ( 652 calls) cegterg:last : 0.48s CPU 0.45s WALL ( 153 calls) cdiaghg:chol : 0.41s CPU 0.43s WALL ( 788 calls) cdiaghg:inve : 0.27s CPU 0.29s WALL ( 788 calls) cdiaghg:para : 0.47s CPU 0.49s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 19.89s CPU 20.10s WALL ( 822 calls) h_psi:vnl : 2.15s CPU 2.18s WALL ( 822 calls) add_vuspsi : 1.04s CPU 1.06s WALL ( 822 calls) General routines calbec : 1.48s CPU 1.50s WALL ( 975 calls) fft : 0.20s CPU 0.18s WALL ( 273 calls) ffts : 0.04s CPU 0.02s WALL ( 72 calls) fftw : 21.82s CPU 22.11s WALL ( 143416 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 6.73s CPU 7.19s WALL ( 143761 calls) PWSCF : 48.11s CPU 52.57s WALL This run was terminated on: 13:54:57 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=