Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:18 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 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 86 53 15 3217 1539 231 Max 87 54 16 3224 1556 234 Sum 3115 1921 547 115921 55657 8363 bravais-lattice index = 14 lattice parameter (alat) = 10.8696 a.u. unit-cell volume = 908.0904 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.869629 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 4 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 O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) W 14.00 183.84000 W( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 115921 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 55657 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 406, 96) NL pseudopotentials 0.63 Mb ( 203, 202) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3224) G-vector shells 0.01 Mb ( 676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 406, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 202, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.96442, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 13.4 secs total energy = -603.75451255 Ry Harris-Foulkes estimate = -606.90202639 Ry estimated scf accuracy < 4.00486458 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.2 secs total energy = -602.32379629 Ry Harris-Foulkes estimate = -609.71009905 Ry estimated scf accuracy < 21.79411826 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-03, avg # of iterations = 4.9 total cpu time spent up to now is 30.3 secs total energy = -606.13067987 Ry Harris-Foulkes estimate = -606.35019536 Ry estimated scf accuracy < 0.68229606 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 3.4 total cpu time spent up to now is 36.1 secs total energy = -606.13572120 Ry Harris-Foulkes estimate = -606.19944333 Ry estimated scf accuracy < 0.15274880 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.8 total cpu time spent up to now is 44.3 secs total energy = -606.18301767 Ry Harris-Foulkes estimate = -606.19427523 Ry estimated scf accuracy < 0.02013571 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 5.5 total cpu time spent up to now is 52.8 secs total energy = -606.18828162 Ry Harris-Foulkes estimate = -606.18913519 Ry estimated scf accuracy < 0.00134615 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 6.8 total cpu time spent up to now is 62.4 secs total energy = -606.18875346 Ry Harris-Foulkes estimate = -606.18888427 Ry estimated scf accuracy < 0.00033165 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.1 total cpu time spent up to now is 67.6 secs total energy = -606.18878014 Ry Harris-Foulkes estimate = -606.18879053 Ry estimated scf accuracy < 0.00002488 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 4.4 total cpu time spent up to now is 76.3 secs total energy = -606.18880224 Ry Harris-Foulkes estimate = -606.18880286 Ry estimated scf accuracy < 0.00000322 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 1.3 total cpu time spent up to now is 81.2 secs total energy = -606.18880170 Ry Harris-Foulkes estimate = -606.18880231 Ry estimated scf accuracy < 0.00000192 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 2.4 total cpu time spent up to now is 87.1 secs total energy = -606.18880197 Ry Harris-Foulkes estimate = -606.18880200 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.6 total cpu time spent up to now is 93.2 secs total energy = -606.18880196 Ry Harris-Foulkes estimate = -606.18880198 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-11, avg # of iterations = 3.7 total cpu time spent up to now is 100.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -64.5670 -64.5670 -62.9453 -62.9453 -35.9304 -35.9304 -29.8944 -29.8944 -29.6068 -29.6068 -29.6068 -29.6068 -26.1728 -26.1728 -26.1728 -26.1728 -15.1682 -15.1682 -14.9570 -14.9570 -7.3557 -7.3557 -6.6248 -6.6248 -6.6248 -6.6248 -6.3855 -6.3855 -6.1394 -6.1394 -6.1394 -6.1394 -2.1870 -2.1870 -1.7124 -1.7124 -0.4629 -0.4629 -0.4629 -0.4629 0.2379 0.2379 0.2379 0.2379 4.6027 4.6027 5.9341 5.9341 5.9341 5.9341 6.5550 6.5550 6.8414 6.8414 6.8414 6.8414 6.9209 6.9209 7.4855 7.4855 7.4855 7.4855 8.6571 8.6571 8.6571 8.6571 8.6727 8.6727 9.3300 9.3300 9.4851 9.4851 9.4851 9.4851 9.7369 9.7369 9.7551 9.7551 9.7551 9.7551 12.6636 12.6636 12.6636 12.6636 13.0011 13.0011 14.7564 14.7564 14.7564 14.7564 16.2324 16.2324 16.2362 16.2362 16.2596 16.2596 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 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 0.2449 ( 6934 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1730 -26.1730 -26.1728 -26.1728 -15.1425 -15.1425 -14.9729 -14.9729 -7.3607 -7.3607 -6.6800 -6.6800 -6.6755 -6.6755 -6.4406 -6.4406 -6.1998 -6.1998 -6.1000 -6.1000 -2.0461 -2.0461 -1.6709 -1.6709 -0.3416 -0.3416 -0.2168 -0.2168 0.2348 0.2348 0.3372 0.3372 4.8561 4.8561 5.7431 5.7431 5.7643 5.7643 6.3861 6.3861 6.6055 6.6055 6.7221 6.7221 6.8702 6.8702 7.4791 7.4791 7.7239 7.7239 8.4072 8.4072 8.4253 8.4253 8.7467 8.7467 8.8694 8.8694 9.2893 9.2893 9.3642 9.3642 9.5437 9.5437 9.5868 9.5868 9.6455 9.6455 12.7602 12.7602 12.8140 12.8140 13.1551 13.1551 15.2727 15.2727 15.2811 15.2811 16.5831 16.5831 16.5890 16.5890 16.6204 16.6204 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 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 0.4899 ( 6955 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1729 -26.1729 -15.0818 -15.0818 -15.0176 -15.0176 -7.3517 -7.3517 -6.7509 -6.7509 -6.7446 -6.7446 -6.6421 -6.6421 -6.2040 -6.2040 -6.0489 -6.0489 -1.7926 -1.7926 -1.6441 -1.6441 -0.0781 -0.0781 0.1697 0.1697 0.2712 0.2712 0.4721 0.4721 5.2777 5.2777 5.5215 5.5215 5.5272 5.5272 6.0450 6.0450 6.4084 6.4084 6.4372 6.4372 6.5152 6.5152 7.7670 7.7670 7.8832 7.8832 8.0278 8.0278 8.0873 8.0873 8.2116 8.2116 8.9524 8.9524 9.1346 9.1346 9.1810 9.1810 9.2162 9.2162 9.3017 9.3017 9.4077 9.4077 12.8895 12.8895 12.9816 12.9816 13.3363 13.3363 16.3976 16.3976 16.4567 16.4567 17.0456 17.0456 17.1917 17.1917 17.3236 17.3237 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 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 0.2309-0.0816 ( 6934 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1730 -26.1730 -26.1728 -26.1728 -15.1425 -15.1425 -14.9729 -14.9729 -7.3607 -7.3607 -6.6800 -6.6800 -6.6755 -6.6755 -6.4406 -6.4406 -6.1998 -6.1998 -6.1000 -6.1000 -2.0461 -2.0461 -1.6709 -1.6709 -0.3416 -0.3416 -0.2168 -0.2168 0.2348 0.2348 0.3372 0.3372 4.8561 4.8561 5.7431 5.7431 5.7643 5.7643 6.3861 6.3861 6.6055 6.6055 6.7221 6.7221 6.8702 6.8702 7.4791 7.4791 7.7239 7.7239 8.4072 8.4072 8.4253 8.4253 8.7467 8.7467 8.8694 8.8694 9.2893 9.2893 9.3642 9.3642 9.5437 9.5437 9.5868 9.5868 9.6455 9.6455 12.7602 12.7602 12.8140 12.8140 13.1551 13.1551 15.2727 15.2727 15.2811 15.2811 16.5831 16.5831 16.5890 16.5890 16.6204 16.6204 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 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 0.2309 0.1633 ( 6983 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1730 -26.1730 -26.1729 -26.1729 -15.1361 -15.1361 -14.9757 -14.9757 -7.3787 -7.3787 -6.7633 -6.7633 -6.6154 -6.6154 -6.4143 -6.4143 -6.2020 -6.2020 -6.1445 -6.1445 -1.9970 -1.9970 -1.6523 -1.6523 -0.2591 -0.2591 -0.1842 -0.1842 0.2902 0.2902 0.3226 0.3226 4.8500 4.8500 5.5850 5.5850 5.9252 5.9252 6.3141 6.3141 6.5880 6.5880 6.6376 6.6376 6.9741 6.9741 7.3877 7.3877 7.6533 7.6533 8.3814 8.3814 8.5505 8.5505 8.5515 8.5515 8.8757 8.8757 9.1838 9.1838 9.2136 9.2136 9.4461 9.4461 9.4984 9.4984 9.7244 9.7244 12.6322 12.6322 12.9757 12.9757 13.2862 13.2862 15.3868 15.3868 15.4493 15.4493 16.3065 16.3065 16.9976 17.0041 17.0048 17.0372 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 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 0.2309 0.4082 ( 6949 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1732 -26.1732 -26.1730 -26.1730 -15.0932 -15.0932 -15.0041 -15.0041 -7.3912 -7.3912 -6.8784 -6.8784 -6.6759 -6.6759 -6.4728 -6.4728 -6.2445 -6.2445 -6.1023 -6.1023 -1.7860 -1.7860 -1.6054 -1.6054 -0.0394 -0.0394 0.1961 0.1961 0.2817 0.2817 0.4411 0.4411 4.9394 4.9394 5.5952 5.5952 5.7283 5.7283 5.9854 5.9854 6.4192 6.4192 6.4536 6.4536 6.7895 6.7895 7.4098 7.4098 7.8915 7.8915 8.1185 8.1185 8.1766 8.1766 8.4198 8.4198 8.7097 8.7097 8.9422 8.9422 9.0358 9.0358 9.1488 9.1488 9.2429 9.2429 9.5824 9.5824 12.7340 12.7340 13.1422 13.1422 13.4768 13.4768 16.1952 16.1952 16.4537 16.4537 16.6082 16.6082 17.5079 17.5079 17.6210 17.6210 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 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 0.2309-0.5715 ( 6978 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1730 -26.1730 -15.0529 -15.0529 -15.0390 -15.0390 -7.3608 -7.3608 -6.9487 -6.9487 -6.7513 -6.7513 -6.4818 -6.4818 -6.2231 -6.2231 -6.0894 -6.0894 -1.6724 -1.6724 -1.6247 -1.6247 0.1130 0.1130 0.2070 0.2070 0.3978 0.3978 0.4462 0.4462 5.0740 5.0740 5.4541 5.4541 5.5360 5.5360 6.1050 6.1050 6.2066 6.2066 6.4012 6.4012 6.7264 6.7264 7.6263 7.6263 7.9119 7.9119 7.9416 7.9416 8.1182 8.1182 8.1597 8.1597 8.7841 8.7841 8.8007 8.8007 9.0638 9.0638 9.1190 9.1190 9.1698 9.1698 9.3575 9.3575 12.9190 12.9190 13.1003 13.1003 13.4698 13.4698 16.7560 16.7560 17.0952 17.0952 17.1754 17.1754 17.4091 17.4091 17.4788 17.4788 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 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 0.2309-0.3266 ( 6937 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1732 -26.1732 -26.1729 -26.1729 -15.1076 -15.1076 -14.9956 -14.9956 -7.3659 -7.3659 -6.7896 -6.7896 -6.7485 -6.7485 -6.4346 -6.4346 -6.2529 -6.2529 -6.0800 -6.0800 -1.8700 -1.8700 -1.6259 -1.6259 -0.1425 -0.1425 0.0714 0.0714 0.2646 0.2646 0.4080 0.4080 5.1273 5.1273 5.5241 5.5241 5.5921 5.5921 6.0933 6.0933 6.4573 6.4573 6.5440 6.5440 6.9524 6.9524 7.3179 7.3179 7.9984 7.9984 8.1161 8.1161 8.3622 8.3622 8.4769 8.4769 8.7005 8.7005 8.9616 8.9616 9.1240 9.1240 9.3609 9.3609 9.4134 9.4134 9.4935 9.4935 12.8680 12.8680 12.9675 12.9675 13.3223 13.3223 15.9003 15.9003 16.1210 16.1210 16.9431 16.9431 17.0393 17.0393 17.2818 17.3388 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 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 0.4619-0.1633 ( 6955 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1729 -26.1729 -15.0818 -15.0818 -15.0176 -15.0176 -7.3517 -7.3517 -6.7509 -6.7509 -6.7446 -6.7446 -6.6421 -6.6421 -6.2040 -6.2040 -6.0489 -6.0489 -1.7926 -1.7926 -1.6441 -1.6441 -0.0781 -0.0781 0.1697 0.1697 0.2712 0.2712 0.4721 0.4721 5.2777 5.2777 5.5215 5.5215 5.5272 5.5272 6.0450 6.0450 6.4084 6.4084 6.4372 6.4372 6.5152 6.5152 7.7670 7.7670 7.8832 7.8832 8.0278 8.0278 8.0873 8.0873 8.2116 8.2116 8.9524 8.9524 9.1346 9.1346 9.1810 9.1810 9.2162 9.2162 9.3017 9.3017 9.4077 9.4077 12.8895 12.8895 12.9816 12.9816 13.3363 13.3363 16.3976 16.3976 16.4567 16.4567 17.0456 17.0456 17.1917 17.1917 17.3237 17.3238 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 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 0.4619 0.0816 ( 6949 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1732 -26.1732 -26.1730 -26.1730 -15.0932 -15.0932 -15.0041 -15.0041 -7.3912 -7.3912 -6.8784 -6.8784 -6.6759 -6.6759 -6.4728 -6.4728 -6.2445 -6.2445 -6.1023 -6.1023 -1.7860 -1.7860 -1.6054 -1.6054 -0.0394 -0.0394 0.1961 0.1961 0.2817 0.2817 0.4411 0.4411 4.9394 4.9394 5.5952 5.5952 5.7283 5.7283 5.9854 5.9854 6.4192 6.4192 6.4536 6.4536 6.7895 6.7895 7.4098 7.4098 7.8915 7.8915 8.1185 8.1185 8.1766 8.1766 8.4198 8.4198 8.7097 8.7097 8.9422 8.9422 9.0358 9.0358 9.1488 9.1488 9.2429 9.2429 9.5824 9.5824 12.7340 12.7340 13.1422 13.1422 13.4768 13.4768 16.1952 16.1952 16.4537 16.4537 16.6082 16.6082 17.5079 17.5079 17.6210 17.6210 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 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 0.4619 0.3266 ( 6970 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1730 -26.1730 -15.0831 -15.0831 -15.0056 -15.0056 -7.4696 -7.4696 -6.9162 -6.9162 -6.6000 -6.6000 -6.4726 -6.4726 -6.2963 -6.2963 -6.1372 -6.1372 -1.6798 -1.6798 -1.5583 -1.5583 0.0938 0.0938 0.3455 0.3455 0.3823 0.3823 0.4627 0.4627 4.5944 4.5944 5.5662 5.5662 5.9442 5.9442 6.0356 6.0356 6.3019 6.3019 6.3894 6.3894 6.8417 6.8417 7.1158 7.1158 7.8761 7.8761 7.9420 7.9420 7.9928 7.9928 8.5630 8.5630 8.6008 8.6008 8.8027 8.8027 8.8853 8.8853 8.9952 8.9952 9.0876 9.0876 9.6851 9.6851 12.5265 12.5265 13.3838 13.3838 13.7312 13.7312 16.1993 16.1993 16.4460 16.4460 16.8102 16.8102 17.5477 17.5477 17.7376 17.7376 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 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 0.4619-0.6532 ( 6936 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1731 -26.1731 -15.0620 -15.0620 -15.0232 -15.0232 -7.4371 -7.4371 -6.9956 -6.9956 -6.6783 -6.6783 -6.4346 -6.4346 -6.2483 -6.2483 -6.1518 -6.1518 -1.6116 -1.6116 -1.5638 -1.5638 0.2033 0.2033 0.3511 0.3511 0.4339 0.4339 0.4651 0.4651 4.6489 4.6489 5.5278 5.5278 5.7506 5.7506 6.0803 6.0803 6.1354 6.1354 6.3274 6.3274 6.9809 6.9809 7.3247 7.3247 7.6608 7.6608 7.9730 7.9730 7.9894 7.9894 8.5557 8.5557 8.6112 8.6112 8.7867 8.7867 8.7903 8.7903 8.8572 8.8572 8.9671 8.9671 9.5759 9.5759 12.6804 12.6804 13.3463 13.3463 13.7034 13.7034 16.3857 16.3857 16.8514 16.8514 17.3390 17.3390 17.4537 17.4537 17.8116 17.8116 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 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 0.4619-0.4082 ( 6978 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1730 -26.1730 -15.0529 -15.0529 -15.0390 -15.0390 -7.3608 -7.3608 -6.9487 -6.9487 -6.7513 -6.7513 -6.4818 -6.4818 -6.2231 -6.2231 -6.0894 -6.0894 -1.6724 -1.6724 -1.6247 -1.6247 0.1130 0.1130 0.2070 0.2070 0.3978 0.3978 0.4462 0.4462 5.0740 5.0740 5.4541 5.4541 5.5360 5.5360 6.1050 6.1050 6.2066 6.2066 6.4012 6.4012 6.7264 6.7264 7.6263 7.6263 7.9119 7.9119 7.9416 7.9416 8.1182 8.1182 8.1597 8.1597 8.7841 8.7841 8.8007 8.8007 9.0638 9.0638 9.1190 9.1190 9.1698 9.1698 9.3575 9.3575 12.9190 12.9190 13.1003 13.1003 13.4698 13.4698 16.7560 16.7560 17.0952 17.0952 17.1754 17.1754 17.4091 17.4091 17.4788 17.4788 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 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 = 0.2000 0.3464-0.2449 ( 6949 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1732 -26.1732 -26.1730 -26.1730 -15.0932 -15.0932 -15.0041 -15.0041 -7.3912 -7.3912 -6.8784 -6.8784 -6.6759 -6.6759 -6.4728 -6.4728 -6.2445 -6.2445 -6.1023 -6.1023 -1.7860 -1.7860 -1.6054 -1.6054 -0.0394 -0.0394 0.1961 0.1961 0.2817 0.2817 0.4411 0.4411 4.9394 4.9394 5.5952 5.5952 5.7283 5.7283 5.9854 5.9854 6.4192 6.4192 6.4536 6.4536 6.7895 6.7895 7.4098 7.4098 7.8915 7.8915 8.1185 8.1185 8.1766 8.1766 8.4198 8.4198 8.7097 8.7097 8.9422 8.9422 9.0358 9.0358 9.1488 9.1488 9.2429 9.2429 9.5824 9.5824 12.7340 12.7340 13.1422 13.1422 13.4768 13.4768 16.1952 16.1952 16.4537 16.4537 16.6082 16.6082 17.5079 17.5079 17.6210 17.6210 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 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 = 0.2000 0.3464-0.0000 ( 6937 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1732 -26.1732 -26.1729 -26.1729 -15.1076 -15.1076 -14.9956 -14.9956 -7.3659 -7.3659 -6.7896 -6.7896 -6.7485 -6.7485 -6.4346 -6.4346 -6.2529 -6.2529 -6.0800 -6.0800 -1.8700 -1.8700 -1.6259 -1.6259 -0.1425 -0.1425 0.0714 0.0714 0.2646 0.2646 0.4080 0.4080 5.1273 5.1273 5.5241 5.5241 5.5921 5.5921 6.0933 6.0933 6.4573 6.4573 6.5440 6.5440 6.9524 6.9524 7.3179 7.3179 7.9984 7.9984 8.1161 8.1161 8.3622 8.3622 8.4769 8.4769 8.7005 8.7005 8.9616 8.9616 9.1240 9.1240 9.3609 9.3609 9.4134 9.4134 9.4935 9.4935 12.8680 12.8680 12.9675 12.9675 13.3223 13.3223 15.9003 15.9003 16.1210 16.1210 16.9431 16.9431 17.0393 17.0393 17.2818 17.2818 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 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 = 0.2000 0.3464-0.7348 ( 6942 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1731 -26.1731 -15.0604 -15.0604 -15.0273 -15.0273 -7.3925 -7.3925 -7.0218 -7.0218 -6.6950 -6.6950 -6.4224 -6.4224 -6.2398 -6.2398 -6.1397 -6.1397 -1.6394 -1.6394 -1.5788 -1.5788 0.1798 0.1798 0.3199 0.3199 0.3880 0.3880 0.4425 0.4425 4.8066 4.8066 5.5203 5.5203 5.7602 5.7602 5.8651 5.8651 6.2072 6.2072 6.3727 6.3727 7.0351 7.0351 7.3179 7.3179 7.6800 7.6800 8.1374 8.1374 8.2420 8.2420 8.3643 8.3643 8.5476 8.5476 8.6420 8.6420 8.8294 8.8294 8.9116 8.9116 9.2006 9.2006 9.4527 9.4527 12.8557 12.8557 13.1633 13.1633 13.6372 13.6372 16.6387 16.6387 16.8188 16.8188 17.4423 17.4423 17.4885 17.4885 17.6688 17.6688 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 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 = 0.2000-0.5774 0.0816 ( 6978 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1730 -26.1730 -15.0529 -15.0529 -15.0390 -15.0390 -7.3608 -7.3608 -6.9487 -6.9487 -6.7513 -6.7513 -6.4818 -6.4818 -6.2231 -6.2231 -6.0894 -6.0894 -1.6724 -1.6724 -1.6247 -1.6247 0.1130 0.1130 0.2070 0.2070 0.3978 0.3978 0.4462 0.4462 5.0740 5.0740 5.4541 5.4541 5.5360 5.5360 6.1050 6.1050 6.2066 6.2066 6.4012 6.4012 6.7264 6.7264 7.6263 7.6263 7.9119 7.9119 7.9416 7.9416 8.1182 8.1182 8.1597 8.1597 8.7841 8.7841 8.8007 8.8007 9.0638 9.0638 9.1190 9.1190 9.1698 9.1698 9.3575 9.3575 12.9190 12.9190 13.1003 13.1003 13.4698 13.4698 16.7560 16.7560 17.0952 17.0952 17.1754 17.1754 17.4091 17.4091 17.4788 17.4788 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 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 = 0.2000-0.5774 0.5715 ( 6942 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1731 -26.1731 -15.0604 -15.0604 -15.0273 -15.0273 -7.3925 -7.3925 -7.0218 -7.0218 -6.6950 -6.6950 -6.4224 -6.4224 -6.2398 -6.2398 -6.1397 -6.1397 -1.6394 -1.6394 -1.5788 -1.5788 0.1798 0.1798 0.3199 0.3199 0.3880 0.3880 0.4425 0.4425 4.8066 4.8066 5.5203 5.5203 5.7602 5.7602 5.8651 5.8651 6.2072 6.2072 6.3727 6.3727 7.0351 7.0351 7.3179 7.3179 7.6800 7.6800 8.1374 8.1374 8.2420 8.2420 8.3643 8.3643 8.5476 8.5476 8.6420 8.6420 8.8294 8.8294 8.9116 8.9116 9.2006 9.2006 9.4527 9.4527 12.8557 12.8557 13.1633 13.1633 13.6372 13.6372 16.6387 16.6387 16.8188 16.8188 17.4423 17.4423 17.4885 17.4885 17.6688 17.6688 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 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 = 0.2000-0.5774-0.4082 ( 6936 PWs) bands (ev): -64.5671 -64.5671 -62.9454 -62.9454 -35.9305 -35.9305 -29.8945 -29.8945 -29.6069 -29.6069 -29.6069 -29.6069 -26.1733 -26.1733 -26.1731 -26.1731 -15.0620 -15.0620 -15.0232 -15.0232 -7.4371 -7.4371 -6.9956 -6.9956 -6.6783 -6.6783 -6.4346 -6.4346 -6.2483 -6.2483 -6.1518 -6.1518 -1.6116 -1.6116 -1.5638 -1.5638 0.2033 0.2033 0.3511 0.3511 0.4339 0.4339 0.4651 0.4651 4.6489 4.6489 5.5278 5.5278 5.7506 5.7506 6.0803 6.0803 6.1354 6.1354 6.3274 6.3274 6.9809 6.9809 7.3247 7.3247 7.6608 7.6608 7.9730 7.9730 7.9894 7.9894 8.5557 8.5557 8.6112 8.6112 8.7867 8.7867 8.7903 8.7903 8.8572 8.8572 8.9671 8.9671 9.5759 9.5759 12.6804 12.6804 13.3463 13.3463 13.7034 13.7034 16.3857 16.3857 16.8514 16.8514 17.3390 17.3390 17.4537 17.4537 17.8116 17.8116 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 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 10.1108 ev ! total energy = -606.18880197 Ry Harris-Foulkes estimate = -606.18880197 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.55020467 Ry hartree contribution = 143.77543045 Ry xc contribution = -143.64461530 Ry ewald contribution = -406.76941245 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ba2MgWO6.save init_run : 2.28s CPU 2.40s WALL ( 1 calls) electrons : 94.62s CPU 95.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.77s CPU 1.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 81.06s CPU 81.83s WALL ( 13 calls) sum_band : 11.97s CPU 12.02s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 1.45s CPU 1.49s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 513 calls) cegterg : 78.80s CPU 79.49s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.14s WALL ( 247 calls) addusdens : 1.19s CPU 1.20s WALL ( 13 calls) Called by *egterg: h_psi : 48.55s CPU 48.91s WALL ( 1304 calls) s_psi : 2.85s CPU 2.94s WALL ( 1304 calls) g_psi : 0.08s CPU 0.10s WALL ( 1038 calls) cdiaghg : 20.32s CPU 20.47s WALL ( 1285 calls) cegterg:over : 3.00s CPU 2.93s WALL ( 1038 calls) cegterg:upda : 2.65s CPU 2.71s WALL ( 1038 calls) cegterg:last : 0.84s CPU 0.85s WALL ( 247 calls) cdiaghg:chol : 1.24s CPU 1.22s WALL ( 1285 calls) cdiaghg:inve : 0.89s CPU 0.92s WALL ( 1285 calls) cdiaghg:para : 1.66s CPU 1.62s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 42.23s CPU 42.62s WALL ( 1304 calls) h_psi:vnl : 6.18s CPU 6.15s WALL ( 1304 calls) add_vuspsi : 3.20s CPU 3.20s WALL ( 1304 calls) General routines calbec : 4.06s CPU 4.00s WALL ( 1551 calls) fft : 0.22s CPU 0.19s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 46.96s CPU 47.37s WALL ( 308120 calls) interpolate : 0.09s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 15.07s CPU 15.51s WALL ( 308646 calls) PWSCF : 1m41.60s CPU 1m44.16s WALL This run was terminated on: 14:20: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=