Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 0 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 37 10 6923 2299 328 Max 78 38 11 6932 2320 335 Sum 5587 2689 745 498717 166305 23737 bravais-lattice index = 14 lattice parameter (alat) = 13.9518 a.u. unit-cell volume = 3479.9625 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 13.951847 celldm(2)= 1.000000 celldm(3)= 1.479615 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 1.479615 ) 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 0.675851 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 4 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2252838), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2252838), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2252838), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3849002 0.2252838), wk = 0.2222222 k( 8) = ( -0.3333333 -0.5773503 0.2252838), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 498717 G-vectors FFT dimensions: ( 96, 96, 135) Smooth grid: 166305 G-vectors FFT dimensions: ( 64, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 588, 192) NL pseudopotentials 1.85 Mb ( 294, 412) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6923) G-vector shells 0.03 Mb ( 3487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.89 Mb ( 588, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.41 Mb ( 412, 2, 192) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 159.99214, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 94.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.8 secs total energy = -1136.43816942 Ry Harris-Foulkes estimate = -1138.96080401 Ry estimated scf accuracy < 3.02976030 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 4.9 total cpu time spent up to now is 34.6 secs total energy = -1135.45400531 Ry Harris-Foulkes estimate = -1142.07898885 Ry estimated scf accuracy < 20.15280196 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 5.2 total cpu time spent up to now is 48.6 secs total energy = -1138.22922719 Ry Harris-Foulkes estimate = -1138.45949992 Ry estimated scf accuracy < 1.16051033 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 3.5 total cpu time spent up to now is 58.3 secs total energy = -1138.29055452 Ry Harris-Foulkes estimate = -1138.35059365 Ry estimated scf accuracy < 0.33636797 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.1 total cpu time spent up to now is 67.9 secs total energy = -1138.29271031 Ry Harris-Foulkes estimate = -1138.31700601 Ry estimated scf accuracy < 0.08497772 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 7.4 total cpu time spent up to now is 81.5 secs total energy = -1138.30487117 Ry Harris-Foulkes estimate = -1138.31149835 Ry estimated scf accuracy < 0.02371476 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.1 total cpu time spent up to now is 93.0 secs total energy = -1138.31117951 Ry Harris-Foulkes estimate = -1138.31324462 Ry estimated scf accuracy < 0.01083506 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.77E-06, avg # of iterations = 4.2 total cpu time spent up to now is 103.5 secs total energy = -1138.31197036 Ry Harris-Foulkes estimate = -1138.31238368 Ry estimated scf accuracy < 0.00166322 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 5.1 total cpu time spent up to now is 119.2 secs total energy = -1138.31261832 Ry Harris-Foulkes estimate = -1138.31265927 Ry estimated scf accuracy < 0.00009285 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 130.1 secs total energy = -1138.31262663 Ry Harris-Foulkes estimate = -1138.31263240 Ry estimated scf accuracy < 0.00002747 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.1 total cpu time spent up to now is 140.7 secs total energy = -1138.31263069 Ry Harris-Foulkes estimate = -1138.31263189 Ry estimated scf accuracy < 0.00000253 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 156.1 secs total energy = -1138.31263207 Ry Harris-Foulkes estimate = -1138.31263233 Ry estimated scf accuracy < 0.00000076 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 165.6 secs total energy = -1138.31263219 Ry Harris-Foulkes estimate = -1138.31263220 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 4.6 total cpu time spent up to now is 180.3 secs total energy = -1138.31263221 Ry Harris-Foulkes estimate = -1138.31263221 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-12, avg # of iterations = 3.1 total cpu time spent up to now is 190.7 secs total energy = -1138.31263221 Ry Harris-Foulkes estimate = -1138.31263221 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-12, avg # of iterations = 2.0 total cpu time spent up to now is 199.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20807 PWs) bands (ev): -13.1796 -13.1796 -12.4426 -12.4426 -11.0143 -11.0143 -10.6841 -10.6841 -6.4967 -6.4967 -6.4586 -6.4586 -5.7698 -5.7698 -5.7687 -5.7687 -5.7417 -5.7417 -5.7405 -5.7405 -5.1169 -5.1169 -4.8579 -4.8579 -3.6451 -3.6451 -3.2260 -3.2260 -2.9797 -2.9797 -2.9676 -2.9676 -2.8521 -2.8521 -2.8476 -2.8476 -2.6527 -2.6527 -2.1951 -2.1951 -2.1196 -2.1196 -1.9931 -1.9931 -1.9563 -1.9563 -1.9408 -1.9408 -1.8868 -1.8868 -1.7074 -1.7074 -1.4217 -1.4217 -1.3432 -1.3432 -1.2519 -1.2519 -1.0268 -1.0268 -1.0192 -1.0192 -0.9632 -0.9632 -0.8911 -0.8911 -0.8633 -0.8633 -0.8314 -0.8314 -0.8230 -0.8230 -0.7986 -0.7986 -0.7492 -0.7492 -0.7437 -0.7437 -0.6911 -0.6911 -0.6102 -0.6102 -0.5000 -0.5000 -0.4763 -0.4763 -0.4627 -0.4627 -0.4372 -0.4372 -0.4367 -0.4367 -0.4351 -0.4351 -0.2896 -0.2896 -0.2401 -0.2401 -0.2260 -0.2260 -0.0882 -0.0882 -0.0239 -0.0239 0.0905 0.0905 0.3282 0.3282 0.4717 0.4717 0.6026 0.6026 0.7820 0.7820 0.7909 0.7909 0.9624 0.9624 1.2955 1.2955 1.3945 1.3945 1.4021 1.4021 1.5392 1.5392 1.6547 1.6547 3.5636 3.5636 3.6020 3.6020 3.7592 3.7592 4.1004 4.1004 4.2580 4.2580 4.2807 4.2807 4.2876 4.2876 4.3224 4.3224 4.9290 4.9290 5.0738 5.0738 5.0952 5.0952 5.8567 5.8567 5.9997 5.9997 6.0376 6.0376 6.0807 6.0807 6.1753 6.1753 6.1847 6.1847 6.2445 6.2445 6.3844 6.3844 7.1692 7.1692 7.3004 7.3004 7.4144 7.4144 7.5507 7.5507 7.6160 7.6160 8.2108 8.2108 9.0232 9.0232 9.0332 9.0332 9.2953 9.2953 9.4900 9.4900 9.9768 9.9768 10.1159 10.2954 10.2956 10.3805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9759 0.9759 0.6319 0.6319 0.0016 0.0016 0.0008 0.0008 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 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 0.2253 ( 20824 PWs) bands (ev): -13.1789 -13.1789 -12.4449 -12.4449 -11.0025 -11.0025 -10.6949 -10.6949 -6.4872 -6.4872 -6.4681 -6.4681 -5.7630 -5.7630 -5.7618 -5.7618 -5.7487 -5.7487 -5.7475 -5.7475 -5.1168 -5.1168 -4.8576 -4.8576 -3.6221 -3.6221 -3.2197 -3.2197 -2.9762 -2.9762 -2.9653 -2.9653 -2.8512 -2.8512 -2.8502 -2.8502 -2.6755 -2.6755 -2.1949 -2.1949 -2.1274 -2.1274 -1.9865 -1.9865 -1.9571 -1.9571 -1.9405 -1.9405 -1.8858 -1.8858 -1.7942 -1.7942 -1.4222 -1.4222 -1.3458 -1.3458 -1.2597 -1.2597 -1.0259 -1.0259 -1.0156 -1.0156 -0.9607 -0.9607 -0.9305 -0.9305 -0.8307 -0.8307 -0.8167 -0.8167 -0.8014 -0.8014 -0.7969 -0.7969 -0.7647 -0.7647 -0.7623 -0.7623 -0.7286 -0.7286 -0.5214 -0.5214 -0.4840 -0.4840 -0.4748 -0.4748 -0.4596 -0.4596 -0.4398 -0.4398 -0.4349 -0.4349 -0.3417 -0.3417 -0.2367 -0.2367 -0.2220 -0.2220 -0.2069 -0.2069 -0.0899 -0.0899 -0.0200 -0.0200 0.0896 0.0896 0.2291 0.2291 0.2747 0.2747 0.4963 0.4963 0.8758 0.8758 0.9382 0.9382 1.0205 1.0205 1.2725 1.2725 1.2814 1.2814 1.3901 1.3901 1.5154 1.5154 1.8930 1.8930 3.4807 3.4807 3.6451 3.6451 3.7997 3.7997 3.9230 3.9230 3.9891 3.9891 4.0869 4.0869 4.4886 4.4886 4.4906 4.4906 4.8508 4.8508 4.8627 4.8627 5.6229 5.6229 5.9079 5.9079 5.9861 5.9861 6.0207 6.0207 6.0605 6.0605 6.2066 6.2066 6.2329 6.2329 6.3061 6.3061 6.4110 6.4110 6.6942 6.6942 7.0445 7.0445 7.1481 7.1481 7.9677 7.9677 8.1182 8.1182 8.2630 8.2630 8.6984 8.6984 9.0872 9.0872 9.1937 9.1937 9.6547 9.6547 9.9888 9.9888 10.3194 10.3194 10.5423 10.5423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9930 0.9930 0.8832 0.8832 0.0002 0.0002 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 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 ( 20781 PWs) bands (ev): -13.0401 -13.0401 -12.6170 -12.6170 -10.9475 -10.9475 -10.7573 -10.7573 -6.3677 -6.3677 -6.3422 -6.3422 -5.9477 -5.9477 -5.9210 -5.9210 -5.7716 -5.7716 -5.7509 -5.7509 -4.9501 -4.9501 -4.5114 -4.5114 -3.6247 -3.6247 -3.3723 -3.3723 -3.0651 -3.0651 -3.0076 -3.0076 -2.8885 -2.8885 -2.7538 -2.7538 -2.6500 -2.6500 -2.5529 -2.5529 -2.2358 -2.2358 -1.9824 -1.9824 -1.9534 -1.9534 -1.9215 -1.9215 -1.8975 -1.8975 -1.7857 -1.7857 -1.7283 -1.7283 -1.6234 -1.6234 -1.3890 -1.3890 -1.0660 -1.0660 -1.0057 -1.0057 -0.9549 -0.9549 -0.8934 -0.8934 -0.8452 -0.8452 -0.8316 -0.8316 -0.7884 -0.7884 -0.7705 -0.7705 -0.6770 -0.6770 -0.6221 -0.6221 -0.5711 -0.5711 -0.5044 -0.5044 -0.4750 -0.4750 -0.4521 -0.4521 -0.4425 -0.4425 -0.4277 -0.4277 -0.4182 -0.4182 -0.3298 -0.3298 -0.2482 -0.2482 -0.1847 -0.1847 -0.0762 -0.0762 -0.0472 -0.0472 -0.0076 -0.0076 0.0450 0.0450 0.2215 0.2215 0.4215 0.4215 0.5730 0.5730 0.7148 0.7148 1.0058 1.0058 1.1515 1.1515 1.3384 1.3384 1.6955 1.6955 1.8637 1.8637 1.9416 1.9416 2.0095 2.0095 3.3872 3.3872 3.6228 3.6228 3.8791 3.8791 3.9862 3.9862 4.0546 4.0546 4.2557 4.2557 4.4350 4.4350 4.5873 4.5873 4.6315 4.6315 4.7432 4.7432 4.9017 4.9017 5.0157 5.0157 5.1149 5.1149 5.3829 5.3829 5.9264 5.9264 6.0652 6.0652 6.1023 6.1023 6.1890 6.1890 6.4060 6.4060 6.4469 6.4469 6.9213 6.9213 7.0052 7.0052 7.6353 7.6353 8.5305 8.5305 8.9869 8.9869 9.3113 9.3113 9.5134 9.5134 9.7585 9.7585 9.8340 9.8340 10.1917 10.1917 10.4234 10.4234 10.6776 10.6776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8427 0.8427 0.2594 0.2594 0.0006 0.0006 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 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 0.2253 ( 20780 PWs) bands (ev): -13.0396 -13.0396 -12.6179 -12.6179 -10.9413 -10.9413 -10.7633 -10.7633 -6.3609 -6.3609 -6.3485 -6.3485 -5.9412 -5.9412 -5.9274 -5.9274 -5.7671 -5.7671 -5.7554 -5.7554 -4.9501 -4.9501 -4.5121 -4.5121 -3.6122 -3.6122 -3.3692 -3.3692 -3.0662 -3.0662 -3.0076 -3.0076 -2.8883 -2.8883 -2.7542 -2.7542 -2.6779 -2.6779 -2.5402 -2.5402 -2.2379 -2.2379 -1.9812 -1.9812 -1.9553 -1.9553 -1.9163 -1.9163 -1.8983 -1.8983 -1.8030 -1.8030 -1.7329 -1.7329 -1.6360 -1.6360 -1.3918 -1.3918 -1.0546 -1.0546 -1.0065 -1.0065 -0.9541 -0.9541 -0.8907 -0.8907 -0.8477 -0.8477 -0.8286 -0.8286 -0.8037 -0.8037 -0.7689 -0.7689 -0.7210 -0.7210 -0.5962 -0.5962 -0.5527 -0.5527 -0.4976 -0.4976 -0.4725 -0.4725 -0.4542 -0.4542 -0.4374 -0.4374 -0.4277 -0.4277 -0.3969 -0.3969 -0.3349 -0.3349 -0.2370 -0.2370 -0.1718 -0.1718 -0.0822 -0.0822 -0.0450 -0.0450 -0.0164 -0.0164 0.0476 0.0476 0.3003 0.3003 0.3656 0.3656 0.4889 0.4889 0.7530 0.7530 1.0779 1.0779 1.1636 1.1636 1.3453 1.3453 1.6273 1.6273 1.7726 1.7726 1.9798 1.9798 2.1372 2.1372 3.4522 3.4522 3.5154 3.5154 3.8357 3.8357 3.9821 3.9821 4.0797 4.0797 4.2077 4.2077 4.3865 4.3865 4.5795 4.5795 4.6739 4.6739 4.7089 4.7089 4.8088 4.8088 4.8720 4.8720 5.2337 5.2337 5.3385 5.3385 6.0130 6.0130 6.0357 6.0357 6.1269 6.1269 6.1734 6.1734 6.4964 6.4964 6.5993 6.5993 6.8901 6.8901 6.9930 6.9930 8.0173 8.0173 8.5805 8.5805 8.6942 8.6942 9.1575 9.1575 9.3162 9.3162 9.4822 9.4822 10.0634 10.0634 10.3379 10.3379 10.5869 10.5869 10.7268 10.7268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9790 0.9790 0.0542 0.0542 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20760 PWs) bands (ev): -12.8373 -12.8373 -12.8369 -12.8369 -10.8540 -10.8540 -10.8539 -10.8539 -6.1910 -6.1910 -6.1769 -6.1769 -6.1402 -6.1402 -6.1398 -6.1398 -5.7561 -5.7561 -5.7556 -5.7556 -4.8616 -4.8616 -4.1624 -4.1624 -3.8627 -3.8627 -3.2542 -3.2542 -3.1157 -3.1157 -3.1139 -3.1139 -2.9522 -2.9522 -2.8881 -2.8881 -2.6860 -2.6860 -2.4654 -2.4654 -2.3371 -2.3371 -2.0023 -2.0023 -1.9684 -1.9684 -1.9384 -1.9384 -1.9083 -1.9083 -1.8416 -1.8416 -1.6811 -1.6811 -1.5579 -1.5579 -1.4034 -1.4034 -1.3513 -1.3513 -0.9899 -0.9899 -0.9607 -0.9607 -0.9031 -0.9031 -0.8833 -0.8833 -0.8017 -0.8017 -0.7808 -0.7808 -0.7696 -0.7696 -0.6725 -0.6725 -0.5946 -0.5946 -0.5696 -0.5696 -0.4862 -0.4862 -0.4828 -0.4828 -0.4610 -0.4610 -0.4505 -0.4505 -0.4219 -0.4219 -0.4097 -0.4097 -0.3473 -0.3473 -0.1172 -0.1172 -0.0643 -0.0643 -0.0246 -0.0246 -0.0244 -0.0244 0.0191 0.0191 0.1553 0.1553 0.2542 0.2542 0.3335 0.3335 0.4623 0.4623 0.8465 0.8465 1.0101 1.0101 1.0327 1.0327 1.4680 1.4680 1.9437 1.9437 2.0269 2.0269 2.3079 2.3079 2.3578 2.3578 3.1940 3.1940 3.2872 3.2872 3.8389 3.8389 3.8773 3.8773 4.1404 4.1404 4.3889 4.3889 4.4068 4.4068 4.4333 4.4333 4.7493 4.7493 4.7674 4.7674 4.8533 4.8533 4.9051 4.9051 5.0201 5.0201 5.0241 5.0241 5.4372 5.4372 5.5451 5.5451 6.1274 6.1274 6.2500 6.2500 6.2661 6.2661 6.6064 6.6064 6.6294 6.6294 6.6581 6.6581 8.0191 8.0191 8.8225 8.8225 9.1329 9.1329 9.4084 9.4084 9.7501 9.7501 9.8648 9.8648 9.8938 9.8938 10.2624 10.2624 10.5192 10.5192 10.8069 10.8069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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8.7245 9.0223 9.0223 9.0376 9.0376 9.7752 9.7752 9.8807 9.8807 10.1499 10.1499 10.3579 10.3579 10.5328 10.5328 10.5908 10.5908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2253 ( 20780 PWs) bands (ev): -13.0396 -13.0396 -12.6179 -12.6179 -10.9413 -10.9413 -10.7633 -10.7633 -6.3613 -6.3613 -6.3480 -6.3480 -5.9409 -5.9409 -5.9278 -5.9278 -5.7661 -5.7661 -5.7565 -5.7565 -4.9501 -4.9501 -4.5120 -4.5120 -3.6108 -3.6108 -3.3711 -3.3711 -3.0646 -3.0646 -3.0080 -3.0080 -2.8879 -2.8879 -2.7665 -2.7665 -2.6526 -2.6526 -2.5535 -2.5535 -2.2409 -2.2409 -1.9831 -1.9831 -1.9558 -1.9558 -1.9170 -1.9170 -1.8950 -1.8950 -1.8040 -1.8040 -1.7670 -1.7670 -1.5936 -1.5936 -1.3902 -1.3902 -1.0462 -1.0462 -1.0024 -1.0024 -0.9546 -0.9546 -0.8912 -0.8912 -0.8523 -0.8523 -0.8316 -0.8316 -0.8015 -0.8015 -0.7643 -0.7643 -0.7235 -0.7235 -0.6025 -0.6025 -0.5698 -0.5698 -0.4996 -0.4996 -0.4731 -0.4731 -0.4588 -0.4588 -0.4333 -0.4333 -0.4259 -0.4259 -0.4100 -0.4100 -0.3233 -0.3233 -0.2453 -0.2453 -0.1642 -0.1642 -0.0753 -0.0753 -0.0274 -0.0274 0.0219 0.0219 0.0562 0.0562 0.1817 0.1817 0.3476 0.3476 0.5414 0.5414 0.8007 0.8007 1.0536 1.0536 1.2006 1.2006 1.3271 1.3271 1.6342 1.6342 1.7227 1.7227 2.0116 2.0116 2.1246 2.1246 3.3770 3.3770 3.6200 3.6200 3.8889 3.8889 4.0184 4.0184 4.0432 4.0432 4.1265 4.1265 4.4237 4.4237 4.4740 4.4740 4.6843 4.6843 4.7233 4.7233 4.8538 4.8538 4.9060 4.9060 5.2047 5.2047 5.3485 5.3485 5.9199 5.9199 6.0018 6.0018 6.0904 6.0904 6.3191 6.3191 6.5459 6.5459 6.6319 6.6319 6.8328 6.8328 6.9406 6.9406 8.1138 8.1138 8.4744 8.4744 8.7654 8.7654 9.2102 9.2102 9.3059 9.3059 9.5030 9.5030 9.9954 9.9954 10.3162 10.3162 10.4777 10.4777 10.6414 10.6414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.4570 0.4570 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 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 0.2253 ( 20754 PWs) bands (ev): -12.8373 -12.8373 -12.8369 -12.8369 -10.8541 -10.8541 -10.8540 -10.8540 -6.1875 -6.1875 -6.1804 -6.1804 -6.1392 -6.1392 -6.1389 -6.1389 -5.7565 -5.7565 -5.7560 -5.7560 -4.8616 -4.8616 -4.1615 -4.1615 -3.8614 -3.8614 -3.2544 -3.2544 -3.1179 -3.1179 -3.1145 -3.1145 -2.9529 -2.9529 -2.8882 -2.8882 -2.6870 -2.6870 -2.4663 -2.4663 -2.3417 -2.3417 -2.0000 -2.0000 -1.9691 -1.9691 -1.9383 -1.9383 -1.9103 -1.9103 -1.8443 -1.8443 -1.6862 -1.6862 -1.5513 -1.5513 -1.4069 -1.4069 -1.3470 -1.3470 -0.9891 -0.9891 -0.9580 -0.9580 -0.9024 -0.9024 -0.8905 -0.8905 -0.8026 -0.8026 -0.7864 -0.7864 -0.7636 -0.7636 -0.6680 -0.6680 -0.6086 -0.6086 -0.5710 -0.5710 -0.4922 -0.4922 -0.4773 -0.4773 -0.4640 -0.4640 -0.4476 -0.4476 -0.4269 -0.4269 -0.4047 -0.4047 -0.3449 -0.3449 -0.1283 -0.1283 -0.0912 -0.0912 -0.0190 -0.0190 0.0040 0.0040 0.0333 0.0333 0.1152 0.1152 0.2481 0.2481 0.3674 0.3674 0.4537 0.4537 0.9223 0.9223 1.0645 1.0645 1.0671 1.0671 1.4463 1.4463 1.8787 1.8787 1.9629 1.9629 2.2889 2.2889 2.3683 2.3683 3.2580 3.2580 3.3614 3.3614 3.8828 3.8828 3.9294 3.9294 4.1196 4.1196 4.2495 4.2495 4.3560 4.3560 4.3857 4.3857 4.6010 4.6010 4.6139 4.6139 4.9131 4.9131 4.9741 4.9741 5.0169 5.0169 5.0232 5.0232 5.3729 5.3729 5.4699 5.4699 6.2345 6.2345 6.2860 6.2860 6.3236 6.3236 6.6077 6.6077 6.8756 6.8756 6.8766 6.8766 8.0659 8.0659 8.7258 8.7258 9.0225 9.0225 9.0373 9.0373 9.7766 9.7766 9.8836 9.8836 10.1442 10.1442 10.3541 10.3541 10.5253 10.5253 10.5880 10.5880 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 6.0880 ev ! total energy = -1138.31263221 Ry Harris-Foulkes estimate = -1138.31263221 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -403.16071461 Ry hartree contribution = 314.37166679 Ry xc contribution = -359.57528725 Ry ewald contribution = -689.94722766 Ry smearing contrib. (-TS) = -0.00106949 Ry convergence has been achieved in 16 iterations Writing output data file ZnHg3Se3Br2.save init_run : 4.44s CPU 4.69s WALL ( 1 calls) electrons : 186.28s CPU 191.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 3.46s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 158.50s CPU 159.62s WALL ( 16 calls) sum_band : 23.24s CPU 25.09s WALL ( 16 calls) v_of_rho : 0.30s CPU 0.29s WALL ( 17 calls) v_h : 0.03s CPU 0.03s WALL ( 17 calls) v_xc : 0.26s CPU 0.27s WALL ( 17 calls) newd : 4.02s CPU 6.16s WALL ( 17 calls) mix_rho : 0.23s CPU 0.23s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.32s WALL ( 264 calls) cegterg : 152.62s CPU 153.65s WALL ( 128 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.56s WALL ( 128 calls) addusdens : 2.88s CPU 4.52s WALL ( 16 calls) Called by *egterg: h_psi : 92.44s CPU 93.42s WALL ( 636 calls) s_psi : 9.18s CPU 9.16s WALL ( 636 calls) g_psi : 0.12s CPU 0.14s WALL ( 500 calls) cdiaghg : 33.82s CPU 33.92s WALL ( 628 calls) cegterg:over : 7.45s CPU 7.46s WALL ( 500 calls) cegterg:upda : 5.91s CPU 5.90s WALL ( 500 calls) cegterg:last : 2.25s CPU 2.24s WALL ( 128 calls) cdiaghg:chol : 1.74s CPU 1.78s WALL ( 628 calls) cdiaghg:inve : 1.44s CPU 1.42s WALL ( 628 calls) cdiaghg:para : 2.68s CPU 2.82s WALL ( 1256 calls) Called by h_psi: h_psi:vloc : 75.87s CPU 76.84s WALL ( 636 calls) h_psi:vnl : 16.15s CPU 16.16s WALL ( 636 calls) add_vuspsi : 7.81s CPU 7.85s WALL ( 636 calls) General routines calbec : 11.42s CPU 11.39s WALL ( 764 calls) fft : 0.88s CPU 0.91s WALL ( 511 calls) ffts : 0.08s CPU 0.09s WALL ( 132 calls) fftw : 85.35s CPU 86.14s WALL ( 303920 calls) interpolate : 0.27s CPU 0.28s WALL ( 132 calls) Parallel routines fft_scatter : 42.73s CPU 43.55s WALL ( 304563 calls) PWSCF : 3m18.33s CPU 3m26.85s WALL This run was terminated on: 4:18:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=