Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 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 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 48 38 10 3948 2752 406 Max 49 39 11 3961 2783 421 Sum 1759 1381 379 142317 99565 14859 bravais-lattice index = 14 lattice parameter (alat) = 11.4631 a.u. unit-cell volume = 3142.0413 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 11.463078 celldm(2)= 1.000000 celldm(3)= 2.408671 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 2.408671 ) 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 0.415167 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 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 0.1383889), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1383889), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1383889), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1383889), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1383889), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1383889), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1383889), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1383889), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1383889), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1383889), 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: 142317 G-vectors FFT dimensions: ( 54, 54, 125) Smooth grid: 99565 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 740, 108) NL pseudopotentials 3.11 Mb ( 370, 550) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3953) G-vector shells 0.01 Mb ( 1818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 740, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 1.81 Mb ( 550, 2, 108) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 89.87513, renormalised to 90.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 5.0 total cpu time spent up to now is 35.4 secs total energy = -427.26913381 Ry Harris-Foulkes estimate = -427.48844833 Ry estimated scf accuracy < 0.34590695 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 54.7 secs total energy = -427.09319319 Ry Harris-Foulkes estimate = -427.71504297 Ry estimated scf accuracy < 1.90987390 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.2 total cpu time spent up to now is 69.3 secs total energy = -427.42281716 Ry Harris-Foulkes estimate = -427.44453270 Ry estimated scf accuracy < 0.06633651 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 2.5 total cpu time spent up to now is 80.5 secs total energy = -427.43104956 Ry Harris-Foulkes estimate = -427.43678363 Ry estimated scf accuracy < 0.01520439 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 6.2 total cpu time spent up to now is 95.8 secs total energy = -427.42676460 Ry Harris-Foulkes estimate = -427.44182533 Ry estimated scf accuracy < 0.13669463 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 5.3 total cpu time spent up to now is 108.8 secs total energy = -427.43427634 Ry Harris-Foulkes estimate = -427.43430958 Ry estimated scf accuracy < 0.00017038 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 4.9 total cpu time spent up to now is 124.4 secs total energy = -427.43437743 Ry Harris-Foulkes estimate = -427.43438822 Ry estimated scf accuracy < 0.00006013 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.1 secs total energy = -427.43438198 Ry Harris-Foulkes estimate = -427.43438389 Ry estimated scf accuracy < 0.00001227 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 146.5 secs total energy = -427.43438342 Ry Harris-Foulkes estimate = -427.43438381 Ry estimated scf accuracy < 0.00000131 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 157.9 secs total energy = -427.43438364 Ry Harris-Foulkes estimate = -427.43438367 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 169.0 secs total energy = -427.43438367 Ry Harris-Foulkes estimate = -427.43438367 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 3.6 total cpu time spent up to now is 181.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12523 PWs) bands (ev): -21.2269 -21.2269 -21.2266 -21.2266 -20.3583 -20.3583 -20.3579 -20.3579 -20.2846 -20.2846 -20.2845 -20.2845 -7.9030 -7.9030 -7.9010 -7.9010 -7.1849 -7.1849 -7.1249 -7.1249 -7.0360 -7.0360 -6.9799 -6.9799 -5.9585 -5.9585 -5.9500 -5.9500 -5.8664 -5.8664 -5.8447 -5.8447 -5.3717 -5.3717 -5.2782 -5.2782 -5.1706 -5.1706 -5.0493 -5.0493 -5.0417 -5.0417 -4.9299 -4.9299 -4.9259 -4.9259 -4.8294 -4.8294 -0.3571 -0.3571 -0.1454 -0.1454 2.1476 2.1476 2.6727 2.6727 3.4466 3.4466 3.5548 3.5548 3.9562 3.9562 3.9577 3.9577 4.1036 4.1036 4.1148 4.1148 4.7951 4.7951 5.7283 5.7283 5.8610 5.8610 5.8679 5.8679 6.0426 6.0426 6.0767 6.0767 6.1215 6.1215 6.1719 6.1719 6.3061 6.3061 6.5081 6.5081 6.5464 6.5464 7.4745 7.4745 7.5528 7.5528 7.6382 7.6382 8.0872 8.0872 8.1373 8.1373 8.1487 8.1487 8.1561 8.1561 9.3885 9.3885 9.4366 9.4366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1384 ( 12462 PWs) bands (ev): -21.2268 -21.2268 -21.2266 -21.2266 -20.3582 -20.3582 -20.3580 -20.3580 -20.2845 -20.2845 -20.2845 -20.2845 -7.9025 -7.9025 -7.9015 -7.9015 -7.1734 -7.1734 -7.1450 -7.1450 -7.0170 -7.0170 -6.9905 -6.9905 -5.9564 -5.9564 -5.9521 -5.9521 -5.8613 -5.8613 -5.8504 -5.8504 -5.3510 -5.3510 -5.3050 -5.3050 -5.1534 -5.1534 -5.1072 -5.1072 -4.9851 -4.9851 -4.9417 -4.9417 -4.9011 -4.9011 -4.8516 -4.8516 -0.3075 -0.3075 -0.2020 -0.2020 2.2593 2.2593 2.5145 2.5145 3.4870 3.4870 3.5381 3.5381 3.9907 3.9907 3.9920 3.9920 4.0632 4.0632 4.0707 4.0707 5.0347 5.0347 5.4973 5.4973 5.9198 5.9198 5.9461 5.9461 6.0134 6.0134 6.0709 6.0709 6.1559 6.1559 6.2351 6.2351 6.3581 6.3581 6.4173 6.4173 6.4567 6.4567 6.9646 6.9646 7.6554 7.6554 7.7214 7.7214 7.9612 7.9612 8.0165 8.0165 8.3383 8.3383 8.7769 8.7769 9.2945 9.2945 9.4232 9.4232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 12453 PWs) bands (ev): -21.2258 -21.2258 -21.2256 -21.2256 -20.3587 -20.3587 -20.3583 -20.3583 -20.2853 -20.2853 -20.2846 -20.2846 -7.9022 -7.9022 -7.9008 -7.9008 -7.1935 -7.1935 -7.1351 -7.1351 -7.0502 -7.0502 -6.9923 -6.9923 -5.9530 -5.9530 -5.9449 -5.9449 -5.8657 -5.8657 -5.8501 -5.8501 -5.3487 -5.3487 -5.2973 -5.2973 -5.1507 -5.1507 -5.0819 -5.0819 -5.0284 -5.0284 -4.9688 -4.9688 -4.8936 -4.8936 -4.8384 -4.8384 -0.1993 -0.1993 -0.0251 -0.0251 2.3036 2.3036 2.7197 2.7197 2.7318 2.7318 2.7408 2.7408 3.9602 3.9602 4.0963 4.0963 4.3536 4.3536 4.8195 4.8195 5.2806 5.2806 5.5911 5.5911 5.7637 5.7637 5.9774 5.9774 6.0080 6.0080 6.1538 6.1538 6.1804 6.1804 6.2753 6.2753 6.3710 6.3710 6.4909 6.4909 6.6422 6.6422 7.6421 7.6421 7.6574 7.6574 7.6779 7.6779 8.2043 8.2043 8.2547 8.2547 8.4138 8.4138 8.7492 8.7492 9.0946 9.0946 9.2625 9.2625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1384 ( 12433 PWs) bands (ev): -21.2258 -21.2258 -21.2256 -21.2256 -20.3586 -20.3586 -20.3584 -20.3584 -20.2851 -20.2851 -20.2848 -20.2848 -7.9019 -7.9019 -7.9011 -7.9011 -7.1824 -7.1824 -7.1549 -7.1549 -7.0306 -7.0306 -7.0033 -7.0033 -5.9512 -5.9512 -5.9472 -5.9472 -5.8616 -5.8616 -5.8538 -5.8538 -5.3363 -5.3363 -5.3101 -5.3101 -5.1437 -5.1437 -5.1124 -5.1124 -4.9977 -4.9977 -4.9690 -4.9690 -4.8842 -4.8842 -4.8544 -4.8544 -0.1578 -0.1578 -0.0708 -0.0708 2.3882 2.3882 2.5894 2.5894 2.7402 2.7402 2.7443 2.7443 3.9912 3.9912 4.0590 4.0590 4.5230 4.5230 4.7540 4.7540 5.2996 5.2996 5.4477 5.4477 5.8297 5.8297 5.9715 5.9715 6.0782 6.0782 6.1610 6.1610 6.1735 6.1735 6.2203 6.2203 6.3932 6.3932 6.5283 6.5283 6.7229 6.7229 7.1956 7.1956 7.7119 7.7119 7.8102 7.8102 7.9551 7.9551 8.0834 8.0834 8.7660 8.7660 8.9453 8.9453 9.0939 9.0939 9.2370 9.2370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12418 PWs) bands (ev): -21.2238 -21.2238 -21.2236 -21.2236 -20.3602 -20.3602 -20.3584 -20.3584 -20.2867 -20.2867 -20.2848 -20.2848 -7.9009 -7.9009 -7.9000 -7.9000 -7.2085 -7.2085 -7.1564 -7.1564 -7.0769 -7.0769 -7.0193 -7.0193 -5.9618 -5.9618 -5.9392 -5.9392 -5.8486 -5.8486 -5.8456 -5.8456 -5.3307 -5.3307 -5.2933 -5.2933 -5.1620 -5.1620 -5.1095 -5.1095 -5.0289 -5.0289 -4.9858 -4.9858 -4.8786 -4.8786 -4.8459 -4.8459 0.1941 0.1941 0.2876 0.2876 1.9195 1.9195 1.9550 1.9550 2.6527 2.6527 2.8191 2.8191 3.9630 3.9630 4.0716 4.0716 4.4139 4.4139 5.0879 5.0879 5.3360 5.3360 5.4220 5.4220 5.7192 5.7192 5.7521 5.7521 6.3842 6.3842 6.5910 6.5910 6.6399 6.6399 6.8813 6.8813 6.9141 6.9141 6.9265 6.9265 7.0553 7.0553 7.4220 7.4220 7.8483 7.8483 7.9402 7.9402 8.4238 8.4238 8.4871 8.4871 8.7093 8.7093 8.8875 8.8875 8.9064 8.9064 9.0526 9.0527 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 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 0.0000 0.0000 k = 0.0000 0.3849 0.1384 ( 12420 PWs) bands (ev): -21.2237 -21.2237 -21.2237 -21.2237 -20.3598 -20.3598 -20.3589 -20.3589 -20.2862 -20.2862 -20.2853 -20.2853 -7.9007 -7.9007 -7.9002 -7.9002 -7.1988 -7.1988 -7.1743 -7.1743 -7.0577 -7.0577 -7.0304 -7.0304 -5.9557 -5.9557 -5.9444 -5.9444 -5.8486 -5.8486 -5.8469 -5.8469 -5.3197 -5.3197 -5.3006 -5.3006 -5.1571 -5.1571 -5.1337 -5.1337 -5.0067 -5.0067 -4.9880 -4.9880 -4.8727 -4.8727 -4.8558 -4.8558 0.2178 0.2178 0.2646 0.2646 1.9266 1.9266 1.9436 1.9436 2.6852 2.6852 2.7653 2.7653 3.9881 3.9881 4.0422 4.0422 4.5754 4.5754 4.8939 4.8939 5.3529 5.3529 5.4937 5.4937 5.6667 5.6667 5.8409 5.8409 6.4585 6.4585 6.5784 6.5784 6.6512 6.6512 6.7890 6.7890 6.8419 6.8419 6.8965 6.8965 7.1356 7.1356 7.3237 7.3237 7.9792 7.9792 8.0161 8.0161 8.1629 8.1629 8.2225 8.2225 8.6259 8.6259 8.7350 8.7350 9.1225 9.1225 9.1345 9.1345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8814 0.8814 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12444 PWs) bands (ev): -21.2227 -21.2227 -21.2227 -21.2227 -20.3610 -20.3610 -20.3585 -20.3585 -20.2874 -20.2874 -20.2850 -20.2850 -7.9005 -7.9005 -7.8994 -7.8994 -7.2150 -7.2150 -7.1672 -7.1672 -7.0898 -7.0898 -7.0335 -7.0335 -5.9690 -5.9690 -5.9433 -5.9433 -5.8422 -5.8422 -5.8275 -5.8275 -5.3404 -5.3404 -5.2663 -5.2663 -5.1969 -5.1969 -5.0997 -5.0997 -5.0483 -5.0483 -4.9736 -4.9736 -4.8858 -4.8858 -4.8399 -4.8399 0.5120 0.5120 0.5174 0.5174 1.4905 1.4905 1.5732 1.5732 2.8350 2.8350 2.8893 2.8893 3.9630 3.9630 4.0600 4.0600 4.3942 4.3942 5.1451 5.1451 5.1727 5.1727 5.2451 5.2451 5.6622 5.6622 5.8210 5.8210 6.6294 6.6294 6.6864 6.6864 6.9683 6.9683 7.0054 7.0054 7.1130 7.1130 7.3491 7.3491 7.3687 7.3687 8.0046 8.0046 8.1005 8.1005 8.1970 8.1970 8.2297 8.2297 8.5632 8.5632 8.6515 8.6515 8.6611 8.6611 8.7349 8.7349 8.8176 8.8176 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5336 0.5336 0.2135 0.2135 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1384 ( 12428 PWs) bands (ev): -21.2227 -21.2227 -21.2227 -21.2227 -20.3604 -20.3604 -20.3591 -20.3591 -20.2868 -20.2868 -20.2856 -20.2856 -7.9002 -7.9002 -7.8997 -7.8997 -7.2061 -7.2061 -7.1836 -7.1836 -7.0714 -7.0714 -7.0446 -7.0446 -5.9616 -5.9616 -5.9486 -5.9486 -5.8404 -5.8404 -5.8332 -5.8332 -5.3203 -5.3203 -5.2830 -5.2830 -5.1835 -5.1835 -5.1432 -5.1432 -5.0108 -5.0108 -4.9817 -4.9817 -4.8751 -4.8751 -4.8518 -4.8518 0.5149 0.5149 0.5176 0.5176 1.5096 1.5096 1.5508 1.5508 2.8336 2.8336 2.8589 2.8589 3.9855 3.9855 4.0337 4.0337 4.5622 4.5622 4.9014 4.9014 5.2682 5.2682 5.4493 5.4493 5.4931 5.4931 5.7547 5.7547 6.7559 6.7559 6.7947 6.7947 6.9011 6.9011 7.0645 7.0645 7.1010 7.1010 7.3002 7.3002 7.4279 7.4279 7.7975 7.7975 7.9854 7.9854 8.0549 8.0549 8.1143 8.1143 8.2460 8.2460 8.5879 8.5879 8.6291 8.6291 8.9074 8.9074 9.0976 9.0976 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.0035 0.0035 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 12407 PWs) bands (ev): -21.2243 -21.2243 -21.2241 -21.2241 -20.3596 -20.3596 -20.3586 -20.3586 -20.2862 -20.2862 -20.2849 -20.2849 -7.9011 -7.9011 -7.9003 -7.9003 -7.2041 -7.2041 -7.1521 -7.1521 -7.0689 -7.0689 -7.0138 -7.0138 -5.9549 -5.9549 -5.9327 -5.9327 -5.8649 -5.8649 -5.8495 -5.8495 -5.3223 -5.3223 -5.3077 -5.3077 -5.1358 -5.1358 -5.1252 -5.1252 -5.0105 -5.0105 -4.9985 -4.9985 -4.8766 -4.8766 -4.8492 -4.8492 0.0757 0.0757 0.1941 0.1941 2.1397 2.1397 2.1668 2.1668 2.5563 2.5563 2.7962 2.7962 3.7761 3.7761 3.9346 3.9346 4.6709 4.6709 5.0047 5.0047 5.5744 5.5744 5.7209 5.7209 5.7356 5.7356 5.7727 5.7727 6.2124 6.2124 6.2547 6.2547 6.3504 6.3504 6.6230 6.6230 6.7129 6.7129 6.8339 6.8339 6.9256 6.9256 7.5472 7.5472 7.7820 7.7820 8.0171 8.0171 8.2482 8.2482 8.4581 8.4581 8.6141 8.6141 8.8487 8.8487 8.9725 8.9725 9.1653 9.1653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1384 ( 12416 PWs) bands (ev): -21.2242 -21.2242 -21.2242 -21.2242 -20.3594 -20.3594 -20.3589 -20.3589 -20.2859 -20.2859 -20.2852 -20.2852 -7.9010 -7.9010 -7.9005 -7.9005 -7.1944 -7.1944 -7.1693 -7.1693 -7.0511 -7.0511 -7.0242 -7.0242 -5.9529 -5.9529 -5.9348 -5.9348 -5.8620 -5.8620 -5.8523 -5.8523 -5.3205 -5.3205 -5.3070 -5.3070 -5.1408 -5.1408 -5.1320 -5.1320 -5.0030 -5.0030 -4.9910 -4.9910 -4.8760 -4.8760 -4.8555 -4.8555 0.1047 0.1047 0.1646 0.1646 2.1444 2.1444 2.1569 2.1569 2.6072 2.6072 2.7226 2.7226 3.8269 3.8269 3.9038 3.9038 4.7800 4.7800 4.9400 4.9400 5.5679 5.5679 5.6296 5.6296 5.8331 5.8331 5.9011 5.9011 6.0563 6.0563 6.1697 6.1697 6.3960 6.3960 6.6203 6.6203 6.7796 6.7796 6.8825 6.8825 7.0028 7.0028 7.2911 7.2911 7.8543 7.8543 7.8885 7.8885 8.1806 8.1806 8.2494 8.2494 8.8649 8.8649 8.9329 8.9329 8.9580 8.9580 9.1023 9.1023 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9878 0.9878 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 12426 PWs) bands (ev): -21.2227 -21.2227 -21.2227 -21.2227 -20.3605 -20.3605 -20.3589 -20.3589 -20.2870 -20.2870 -20.2854 -20.2854 -7.9004 -7.9004 -7.8996 -7.8996 -7.2107 -7.2107 -7.1722 -7.1722 -7.0841 -7.0841 -7.0396 -7.0396 -5.9562 -5.9562 -5.9260 -5.9260 -5.8600 -5.8600 -5.8456 -5.8456 -5.3326 -5.3326 -5.2713 -5.2713 -5.1764 -5.1764 -5.1228 -5.1228 -5.0257 -5.0257 -4.9867 -4.9867 -4.8806 -4.8806 -4.8480 -4.8480 0.4566 0.4566 0.5095 0.5095 1.5916 1.5916 1.6756 1.6756 2.8277 2.8277 2.8834 2.8834 3.6368 3.6368 3.7114 3.7114 4.7006 4.7006 5.0101 5.0101 5.3425 5.3425 5.7854 5.7854 5.8432 5.8432 6.0604 6.0604 6.3963 6.3963 6.5778 6.5778 6.5972 6.5972 6.9077 6.9077 7.0109 7.0109 7.1689 7.1689 7.3731 7.3731 7.7632 7.7632 7.9953 7.9953 8.0308 8.0308 8.3705 8.3705 8.5298 8.5298 8.7182 8.7182 8.7889 8.7889 9.0453 9.0453 9.0885 9.0885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1644 0.1644 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1384 ( 12443 PWs) bands (ev): -21.2227 -21.2227 -21.2227 -21.2227 -20.3601 -20.3601 -20.3593 -20.3593 -20.2866 -20.2866 -20.2858 -20.2858 -7.9004 -7.9004 -7.8997 -7.8997 -7.2039 -7.2039 -7.1832 -7.1832 -7.0723 -7.0723 -7.0473 -7.0473 -5.9528 -5.9528 -5.9280 -5.9280 -5.8574 -5.8574 -5.8502 -5.8502 -5.3253 -5.3253 -5.2766 -5.2766 -5.1688 -5.1688 -5.1421 -5.1421 -5.0092 -5.0092 -4.9907 -4.9907 -4.8785 -4.8785 -4.8523 -4.8523 0.4648 0.4648 0.5039 0.5039 1.6084 1.6084 1.6557 1.6557 2.8205 2.8205 2.8558 2.8558 3.6709 3.6709 3.7087 3.7087 4.7796 4.7796 4.9333 4.9333 5.5095 5.5095 5.7156 5.7156 5.8048 5.8048 6.0027 6.0027 6.4551 6.4551 6.4814 6.4814 6.7159 6.7159 6.7484 6.7484 7.1412 7.1412 7.2388 7.2388 7.3721 7.3721 7.6544 7.6544 7.8477 7.8477 7.9330 7.9330 8.3715 8.3715 8.4483 8.4483 8.6214 8.6214 8.7246 8.7246 8.9530 8.9531 9.0939 9.0939 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742 0.1742 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12465 PWs) bands (ev): -21.2222 -21.2222 -21.2222 -21.2222 -20.3599 -20.3599 -20.3599 -20.3599 -20.2864 -20.2864 -20.2864 -20.2864 -7.9003 -7.9003 -7.8995 -7.8995 -7.2044 -7.2044 -7.1877 -7.1877 -7.0799 -7.0799 -7.0579 -7.0579 -5.9426 -5.9426 -5.8918 -5.8918 -5.8777 -5.8777 -5.8753 -5.8753 -5.3306 -5.3306 -5.2574 -5.2574 -5.1662 -5.1662 -5.1505 -5.1505 -5.0103 -5.0103 -4.9949 -4.9949 -4.8824 -4.8824 -4.8521 -4.8521 0.5940 0.5940 0.6588 0.6588 1.4506 1.4506 1.5806 1.5806 2.8899 2.8899 2.9353 2.9353 3.4196 3.4196 3.4333 3.4333 4.8566 4.8566 4.8723 4.8723 5.5393 5.5393 6.0256 6.0256 6.0597 6.0597 6.2763 6.2763 6.4478 6.4478 6.5069 6.5069 6.7102 6.7102 6.8183 6.8183 6.8710 6.8710 7.3238 7.3238 7.3239 7.3239 7.4159 7.4159 8.0188 8.0188 8.0198 8.0198 8.7516 8.7516 8.7549 8.7549 8.9962 8.9962 9.0246 9.0246 9.0428 9.0428 9.0697 9.0697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8803 0.8803 0.8795 0.8795 0.0084 0.0084 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 0.0000 0.0000 k = 0.3333 0.5774 0.1384 ( 12447 PWs) bands (ev): -21.2222 -21.2222 -21.2222 -21.2222 -20.3599 -20.3599 -20.3599 -20.3599 -20.2864 -20.2864 -20.2864 -20.2864 -7.9003 -7.9003 -7.8995 -7.8995 -7.2042 -7.2042 -7.1877 -7.1877 -7.0802 -7.0802 -7.0579 -7.0579 -5.9401 -5.9401 -5.8943 -5.8943 -5.8803 -5.8803 -5.8725 -5.8725 -5.3314 -5.3314 -5.2573 -5.2573 -5.1679 -5.1679 -5.1478 -5.1478 -5.0068 -5.0068 -4.9987 -4.9987 -4.8825 -4.8825 -4.8521 -4.8521 0.5955 0.5955 0.6602 0.6602 1.4737 1.4737 1.5550 1.5550 2.8658 2.8658 2.9073 2.9073 3.4460 3.4460 3.4541 3.4541 4.8734 4.8734 4.8959 4.8959 5.6633 5.6633 5.9942 5.9942 6.0761 6.0761 6.0979 6.0979 6.4538 6.4538 6.5068 6.5068 6.8703 6.8703 6.9194 6.9194 6.9989 6.9989 7.0761 7.0761 7.0777 7.0777 7.3151 7.3151 8.0358 8.0358 8.0556 8.0556 8.7096 8.7096 8.7872 8.7872 8.7950 8.7950 8.8152 8.8152 8.9221 8.9221 8.9438 8.9438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9329 0.9329 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 0.0000 0.0000 k = 0.0000 0.1925-0.1384 ( 12433 PWs) bands (ev): -21.2258 -21.2258 -21.2256 -21.2256 -20.3586 -20.3586 -20.3584 -20.3584 -20.2851 -20.2851 -20.2848 -20.2848 -7.9019 -7.9019 -7.9011 -7.9011 -7.1824 -7.1824 -7.1549 -7.1549 -7.0306 -7.0306 -7.0033 -7.0033 -5.9512 -5.9512 -5.9472 -5.9472 -5.8616 -5.8616 -5.8538 -5.8538 -5.3363 -5.3363 -5.3101 -5.3101 -5.1437 -5.1437 -5.1124 -5.1124 -4.9977 -4.9977 -4.9690 -4.9690 -4.8842 -4.8842 -4.8544 -4.8544 -0.1578 -0.1578 -0.0708 -0.0708 2.3882 2.3882 2.5894 2.5894 2.7402 2.7402 2.7443 2.7443 3.9912 3.9912 4.0590 4.0590 4.5230 4.5230 4.7540 4.7540 5.2996 5.2996 5.4477 5.4477 5.8297 5.8297 5.9715 5.9715 6.0782 6.0782 6.1609 6.1609 6.1735 6.1735 6.2203 6.2203 6.3932 6.3932 6.5283 6.5283 6.7229 6.7229 7.1956 7.1956 7.7119 7.7119 7.8103 7.8103 7.9551 7.9551 8.0834 8.0834 8.7660 8.7660 8.9453 8.9453 9.0939 9.0939 9.2370 9.2370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1384 ( 12420 PWs) bands (ev): -21.2237 -21.2237 -21.2237 -21.2237 -20.3598 -20.3598 -20.3589 -20.3589 -20.2862 -20.2862 -20.2853 -20.2853 -7.9007 -7.9007 -7.9002 -7.9002 -7.1988 -7.1988 -7.1743 -7.1743 -7.0577 -7.0577 -7.0304 -7.0304 -5.9557 -5.9557 -5.9444 -5.9444 -5.8486 -5.8486 -5.8469 -5.8469 -5.3197 -5.3197 -5.3006 -5.3006 -5.1571 -5.1571 -5.1337 -5.1337 -5.0067 -5.0067 -4.9880 -4.9880 -4.8727 -4.8727 -4.8558 -4.8558 0.2178 0.2178 0.2646 0.2646 1.9266 1.9266 1.9436 1.9436 2.6852 2.6852 2.7653 2.7653 3.9881 3.9881 4.0422 4.0422 4.5754 4.5754 4.8939 4.8939 5.3529 5.3529 5.4937 5.4937 5.6667 5.6667 5.8409 5.8409 6.4585 6.4585 6.5784 6.5784 6.6512 6.6512 6.7890 6.7890 6.8419 6.8419 6.8965 6.8965 7.1356 7.1356 7.3237 7.3237 7.9792 7.9792 8.0161 8.0161 8.1629 8.1629 8.2225 8.2225 8.6259 8.6259 8.7350 8.7350 9.1224 9.1224 9.1344 9.1344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8814 0.8814 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 0.0000 0.0000 k =-0.1667 0.4811-0.1384 ( 12443 PWs) bands (ev): -21.2227 -21.2227 -21.2227 -21.2227 -20.3601 -20.3601 -20.3593 -20.3593 -20.2866 -20.2866 -20.2858 -20.2858 -7.9004 -7.9004 -7.8997 -7.8997 -7.2039 -7.2039 -7.1832 -7.1832 -7.0723 -7.0723 -7.0473 -7.0473 -5.9528 -5.9528 -5.9280 -5.9280 -5.8574 -5.8574 -5.8502 -5.8502 -5.3253 -5.3253 -5.2766 -5.2766 -5.1688 -5.1688 -5.1421 -5.1421 -5.0092 -5.0092 -4.9907 -4.9907 -4.8785 -4.8785 -4.8523 -4.8523 0.4648 0.4648 0.5039 0.5039 1.6084 1.6084 1.6557 1.6557 2.8205 2.8205 2.8558 2.8558 3.6709 3.6709 3.7087 3.7087 4.7796 4.7796 4.9333 4.9333 5.5095 5.5095 5.7156 5.7156 5.8048 5.8048 6.0027 6.0027 6.4551 6.4551 6.4814 6.4814 6.7159 6.7159 6.7484 6.7484 7.1412 7.1412 7.2388 7.2388 7.3721 7.3721 7.6544 7.6544 7.8477 7.8477 7.9330 7.9330 8.3715 8.3715 8.4483 8.4483 8.6214 8.6214 8.7246 8.7246 8.9530 8.9530 9.0939 9.0939 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1742 0.1742 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3510 ev ! total energy = -427.43438367 Ry Harris-Foulkes estimate = -427.43438367 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.50751653 Ry hartree contribution = 46.56229875 Ry xc contribution = -147.20579632 Ry ewald contribution = -300.28283492 Ry smearing contrib. (-TS) = -0.00053465 Ry convergence has been achieved in 12 iterations Writing output data file Ba3Al5.save init_run : 4.48s CPU 4.91s WALL ( 1 calls) electrons : 170.02s CPU 172.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 4.25s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 146.10s CPU 147.18s WALL ( 13 calls) sum_band : 20.71s CPU 21.57s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.09s WALL ( 13 calls) newd : 3.13s CPU 4.08s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.89s WALL ( 459 calls) cegterg : 131.93s CPU 132.87s WALL ( 221 calls) Called by sum_band: sum_band:bec : 4.26s CPU 4.23s WALL ( 221 calls) addusdens : 1.05s CPU 1.82s WALL ( 13 calls) Called by *egterg: h_psi : 82.19s CPU 82.89s WALL ( 1180 calls) s_psi : 12.74s CPU 12.71s WALL ( 1180 calls) g_psi : 0.24s CPU 0.19s WALL ( 942 calls) cdiaghg : 24.14s CPU 24.38s WALL ( 1146 calls) cegterg:over : 5.64s CPU 5.66s WALL ( 942 calls) cegterg:upda : 5.45s CPU 5.55s WALL ( 942 calls) cegterg:last : 1.70s CPU 1.67s WALL ( 221 calls) cdiaghg:chol : 1.45s CPU 1.48s WALL ( 1146 calls) cdiaghg:inve : 1.12s CPU 1.10s WALL ( 1146 calls) cdiaghg:para : 2.08s CPU 2.02s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 57.21s CPU 57.81s WALL ( 1180 calls) h_psi:vnl : 24.66s CPU 24.80s WALL ( 1180 calls) add_vuspsi : 13.22s CPU 13.34s WALL ( 1180 calls) General routines calbec : 15.31s CPU 15.39s WALL ( 1401 calls) fft : 0.23s CPU 0.26s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 63.30s CPU 64.02s WALL ( 316020 calls) interpolate : 0.10s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 20.22s CPU 20.19s WALL ( 316521 calls) PWSCF : 2m59.59s CPU 3m 6.62s WALL This run was terminated on: 19:18:12 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=