Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:20: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 26 7 3363 884 131 Max 66 27 8 3367 911 138 Sum 4639 1915 535 242233 64545 9561 bravais-lattice index = 14 lattice parameter (alat) = 12.6942 a.u. unit-cell volume = 1691.3132 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 43.0000 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)= 12.694234 celldm(2)= 1.000000 celldm(3)= 0.954715 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 0.954715 ) 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 1.047433 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2618582), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5237163), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2618582), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5237163), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2618582), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5237163), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2618582), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5237163), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2618582), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 242233 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 64545 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 240, 122) NL pseudopotentials 0.56 Mb ( 120, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3364) G-vector shells 0.01 Mb ( 1576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 240, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 101.96178, renormalised to 102.00000 Starting wfc are 158 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 70.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.95E-05, avg # of iterations = 10.0 total cpu time spent up to now is 25.6 secs total energy = -815.30492824 Ry Harris-Foulkes estimate = -815.39751603 Ry estimated scf accuracy < 0.13755053 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 4.1 total cpu time spent up to now is 34.5 secs total energy = -815.33488810 Ry Harris-Foulkes estimate = -815.38291362 Ry estimated scf accuracy < 0.08499011 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-05, avg # of iterations = 3.3 total cpu time spent up to now is 42.6 secs total energy = -815.35757704 Ry Harris-Foulkes estimate = -815.36215370 Ry estimated scf accuracy < 0.01008533 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 4.3 total cpu time spent up to now is 51.3 secs total energy = -815.35990649 Ry Harris-Foulkes estimate = -815.36020074 Ry estimated scf accuracy < 0.00068905 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-07, avg # of iterations = 4.5 total cpu time spent up to now is 62.5 secs total energy = -815.36027852 Ry Harris-Foulkes estimate = -815.36046997 Ry estimated scf accuracy < 0.00043553 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 2.7 total cpu time spent up to now is 68.8 secs total energy = -815.36036771 Ry Harris-Foulkes estimate = -815.36039498 Ry estimated scf accuracy < 0.00005833 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.6 secs total energy = -815.36038163 Ry Harris-Foulkes estimate = -815.36038530 Ry estimated scf accuracy < 0.00000649 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.6 total cpu time spent up to now is 84.5 secs total energy = -815.36038335 Ry Harris-Foulkes estimate = -815.36038352 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 4.3 total cpu time spent up to now is 95.8 secs total energy = -815.36038368 Ry Harris-Foulkes estimate = -815.36038373 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.2 total cpu time spent up to now is 102.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8119 PWs) bands (ev): -21.8604 -21.8604 -21.8537 -21.8537 -5.5846 -5.5846 -5.5488 -5.5488 -5.3304 -5.3304 -5.3174 -5.3174 -5.2893 -5.2893 -5.2801 -5.2801 0.5170 0.5170 0.7571 0.7571 0.7630 0.7630 0.7889 0.7889 0.8080 0.8080 0.8304 0.8304 0.8474 0.8474 0.8534 0.8534 0.8876 0.8876 0.9003 0.9003 0.9461 0.9461 0.9495 0.9495 0.9854 0.9854 1.0141 1.0141 1.2069 1.2069 2.3884 2.3884 2.4622 2.4622 2.5032 2.5032 2.5052 2.5052 2.5850 2.5850 2.6254 2.6254 2.6681 2.6681 2.7045 2.7045 2.7559 2.7559 2.7953 2.7953 2.8874 2.8874 2.9686 2.9686 2.9731 2.9731 3.0399 3.0399 3.0735 3.0735 3.2813 3.2813 3.2965 3.2965 3.3802 3.3802 3.4612 3.4612 3.5858 3.5858 3.6249 3.6249 4.9944 4.9944 5.5236 5.5236 6.0243 6.0243 6.1596 6.1596 7.1341 7.1341 7.1698 7.1698 7.9982 7.9982 8.6370 8.6370 10.0029 10.0029 10.1208 10.1208 10.3714 10.3714 10.5760 10.5760 11.7994 11.7994 11.8000 11.8000 12.6522 12.6522 13.3892 13.3892 13.4749 13.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2619 ( 8041 PWs) bands (ev): -21.8603 -21.8603 -21.8536 -21.8536 -5.5842 -5.5842 -5.5505 -5.5505 -5.3296 -5.3296 -5.3171 -5.3171 -5.2930 -5.2930 -5.2797 -5.2797 0.5581 0.5581 0.7484 0.7484 0.7688 0.7688 0.7774 0.7774 0.8218 0.8218 0.8277 0.8277 0.8429 0.8429 0.8546 0.8546 0.8845 0.8845 0.9160 0.9160 0.9324 0.9324 0.9508 0.9508 0.9757 0.9757 0.9806 0.9806 1.4089 1.4089 2.3576 2.3576 2.4376 2.4376 2.4718 2.4718 2.4841 2.4841 2.5315 2.5315 2.5567 2.5567 2.6545 2.6545 2.7384 2.7384 2.7627 2.7627 2.8497 2.8497 2.8967 2.8967 2.9009 2.9009 2.9733 2.9733 3.1097 3.1097 3.1883 3.1883 3.2551 3.2551 3.2955 3.2955 3.4026 3.4026 3.4737 3.4737 3.5633 3.5633 3.6019 3.6019 4.1137 4.1137 6.2330 6.2330 6.2831 6.2831 6.3656 6.3656 7.0925 7.0925 7.0987 7.0987 7.8298 7.8298 9.1151 9.1151 9.1522 9.1522 9.2978 9.2978 10.1771 10.1771 10.5437 10.5437 12.0913 12.0913 13.0616 13.0616 13.1343 13.1343 13.4298 13.4298 13.9233 13.9233 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 0.9796 0.9796 0.7584 0.7584 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 k = 0.0000 0.0000-0.5237 ( 8030 PWs) bands (ev): -21.8602 -21.8602 -21.8537 -21.8537 -5.5837 -5.5837 -5.5523 -5.5523 -5.3287 -5.3287 -5.3166 -5.3166 -5.2970 -5.2970 -5.2794 -5.2794 0.5951 0.5951 0.7237 0.7237 0.7741 0.7741 0.7902 0.7902 0.8195 0.8195 0.8361 0.8361 0.8461 0.8461 0.8539 0.8539 0.8813 0.8813 0.9052 0.9052 0.9427 0.9427 0.9536 0.9536 0.9580 0.9580 0.9616 0.9616 1.6992 1.6992 2.3117 2.3117 2.3294 2.3294 2.4686 2.4686 2.4981 2.4981 2.5124 2.5124 2.5230 2.5230 2.6255 2.6255 2.6900 2.6900 2.7853 2.7853 2.8463 2.8463 2.8935 2.8935 2.9172 2.9172 3.0758 3.0758 3.1231 3.1231 3.2020 3.2020 3.2654 3.2654 3.2882 3.2882 3.4055 3.4055 3.4949 3.4949 3.5372 3.5372 3.5626 3.5626 3.5795 3.5795 6.6903 6.6903 6.7693 6.7693 6.7835 6.7835 6.7858 6.7858 6.8863 6.8863 7.7318 7.7318 8.5105 8.5105 8.6287 8.6287 9.7212 9.7212 10.0115 10.0115 10.3808 10.3808 11.7216 11.7216 13.3341 13.3341 14.4364 14.4365 14.4499 14.4499 14.7521 14.7521 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 8069 PWs) bands (ev): -21.8595 -21.8595 -21.8545 -21.8545 -5.5821 -5.5821 -5.5559 -5.5559 -5.3307 -5.3307 -5.3175 -5.3175 -5.2899 -5.2899 -5.2818 -5.2818 0.6276 0.6276 0.7518 0.7518 0.7908 0.7908 0.8081 0.8081 0.8367 0.8367 0.8515 0.8515 0.8639 0.8639 0.8992 0.8992 0.9107 0.9107 0.9360 0.9360 0.9445 0.9445 0.9584 0.9584 0.9913 0.9913 1.0462 1.0462 1.4014 1.4014 2.3491 2.3491 2.4407 2.4407 2.4556 2.4556 2.5227 2.5227 2.5728 2.5728 2.6445 2.6445 2.6808 2.6808 2.6961 2.6961 2.7178 2.7178 2.7583 2.7583 2.8244 2.8244 2.9220 2.9220 2.9658 2.9658 3.0499 3.0499 3.1304 3.1304 3.1898 3.1898 3.2733 3.2733 3.3365 3.3365 3.4230 3.4230 3.5025 3.5025 3.5491 3.5491 4.3756 4.3756 5.0812 5.0812 5.6726 5.6726 6.2331 6.2331 6.8390 6.8390 7.8512 7.8512 8.9864 8.9864 9.6094 9.6094 9.7662 9.7662 10.0697 10.0697 10.2842 10.2842 10.4439 10.4439 11.6391 11.6391 12.5279 12.5279 13.0244 13.0244 13.0558 13.0558 13.8727 13.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2619 ( 8051 PWs) bands (ev): -21.8594 -21.8594 -21.8545 -21.8545 -5.5819 -5.5819 -5.5572 -5.5572 -5.3306 -5.3306 -5.3183 -5.3183 -5.2910 -5.2910 -5.2820 -5.2820 0.6468 0.6468 0.7532 0.7532 0.7888 0.7888 0.8048 0.8048 0.8322 0.8322 0.8508 0.8508 0.8671 0.8671 0.9030 0.9030 0.9162 0.9162 0.9335 0.9335 0.9451 0.9451 0.9529 0.9529 0.9872 0.9872 1.0174 1.0174 1.5984 1.5984 2.3325 2.3325 2.3946 2.3946 2.4318 2.4318 2.4786 2.4786 2.5142 2.5142 2.5708 2.5708 2.6624 2.6624 2.6944 2.6944 2.7450 2.7450 2.8022 2.8022 2.8972 2.8972 2.9406 2.9406 3.0020 3.0020 3.0381 3.0381 3.1371 3.1371 3.2504 3.2504 3.2936 3.2936 3.3398 3.3398 3.4198 3.4198 3.4727 3.4727 3.5418 3.5418 4.3223 4.3223 4.9052 4.9052 5.5192 5.5192 5.8279 5.8279 7.7857 7.7857 7.9127 7.9127 8.6149 8.6149 9.1699 9.1699 9.2201 9.2201 10.1194 10.1194 10.6755 10.6755 10.9116 10.9116 11.6679 11.6679 12.9754 12.9754 13.2161 13.2161 13.7780 13.7780 13.9234 13.9234 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 0.4614 0.4614 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5237 ( 8034 PWs) bands (ev): -21.8593 -21.8593 -21.8545 -21.8545 -5.5817 -5.5817 -5.5585 -5.5585 -5.3311 -5.3311 -5.3180 -5.3180 -5.2932 -5.2932 -5.2814 -5.2814 0.6639 0.6639 0.7535 0.7535 0.7871 0.7871 0.7946 0.7946 0.8368 0.8368 0.8448 0.8448 0.8738 0.8738 0.9046 0.9046 0.9267 0.9267 0.9325 0.9325 0.9428 0.9428 0.9579 0.9579 0.9697 0.9697 0.9991 0.9991 1.8791 1.8791 2.2676 2.2676 2.3354 2.3354 2.3898 2.3898 2.4526 2.4526 2.5123 2.5123 2.5369 2.5369 2.6323 2.6323 2.7019 2.7019 2.7337 2.7337 2.8337 2.8337 2.8968 2.8968 3.0001 3.0001 3.0503 3.0503 3.1019 3.1019 3.1995 3.1995 3.2449 3.2449 3.3070 3.3070 3.3452 3.3452 3.3850 3.3850 3.4634 3.4634 3.5087 3.5087 3.8062 3.8062 4.9795 4.9795 5.5808 5.5808 6.1738 6.1738 7.1405 7.1405 8.0130 8.0130 8.3040 8.3040 9.2845 9.2845 9.5452 9.5452 9.9934 9.9934 10.7072 10.7072 10.9539 10.9539 12.5763 12.5763 13.1368 13.1368 13.5366 13.5366 13.9527 13.9527 14.3185 14.3186 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 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 k = 0.0000-0.5774 0.0000 ( 8088 PWs) bands (ev): -21.8581 -21.8581 -21.8559 -21.8559 -5.5765 -5.5765 -5.5662 -5.5662 -5.3308 -5.3308 -5.3183 -5.3183 -5.2930 -5.2930 -5.2807 -5.2807 0.6650 0.6650 0.7848 0.7848 0.8172 0.8172 0.8363 0.8363 0.8436 0.8436 0.8865 0.8865 0.8939 0.8939 0.9213 0.9213 0.9362 0.9362 0.9483 0.9483 0.9814 0.9814 1.0191 1.0191 1.0236 1.0236 1.0428 1.0428 1.7810 1.7810 2.3084 2.3084 2.3177 2.3177 2.4622 2.4622 2.4627 2.4627 2.5579 2.5579 2.5928 2.5928 2.6426 2.6426 2.6868 2.6868 2.7446 2.7446 2.7664 2.7664 2.8469 2.8469 2.8913 2.8913 2.9838 2.9838 3.0723 3.0723 3.0925 3.0925 3.1541 3.1541 3.2275 3.2275 3.2968 3.2968 3.3646 3.3646 3.3744 3.3744 3.4578 3.4578 3.5598 3.5598 5.0764 5.0764 5.4449 5.4449 6.3133 6.3133 6.9167 6.9167 8.3654 8.3654 9.1476 9.1476 9.1957 9.1957 9.6784 9.6784 10.2547 10.2547 11.0229 11.0229 11.6849 11.6849 11.9063 11.9063 12.4948 12.4948 12.7258 12.7258 13.7617 13.7617 13.8903 13.8903 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 0.8151 0.8151 0.1135 0.1135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2619 ( 8038 PWs) bands (ev): -21.8580 -21.8580 -21.8558 -21.8558 -5.5766 -5.5766 -5.5670 -5.5670 -5.3316 -5.3316 -5.3191 -5.3191 -5.2926 -5.2926 -5.2809 -5.2809 0.6760 0.6760 0.7817 0.7817 0.8095 0.8095 0.8170 0.8170 0.8507 0.8507 0.8891 0.8891 0.9017 0.9017 0.9254 0.9254 0.9396 0.9396 0.9492 0.9492 0.9801 0.9801 0.9944 0.9944 1.0136 1.0136 1.0494 1.0494 1.9338 1.9338 2.2790 2.2790 2.3367 2.3367 2.3908 2.3908 2.4449 2.4449 2.5071 2.5071 2.5791 2.5791 2.6175 2.6175 2.6965 2.6965 2.7579 2.7579 2.8126 2.8126 2.8939 2.8939 2.9458 2.9458 3.0001 3.0001 3.0517 3.0517 3.1195 3.1195 3.1882 3.1882 3.2386 3.2386 3.3174 3.3174 3.3527 3.3527 3.4249 3.4249 3.4991 3.4991 3.6371 3.6371 4.7983 4.7983 5.2346 5.2346 5.6539 5.6539 7.6929 7.6929 7.8027 7.8027 8.5967 8.5967 9.5312 9.5312 10.5531 10.5531 10.8561 10.8561 11.1548 11.1548 11.8645 11.8645 12.1305 12.1305 12.5607 12.5607 12.8862 12.8862 13.2040 13.2040 13.3969 13.3969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5237 ( 8044 PWs) bands (ev): -21.8580 -21.8580 -21.8558 -21.8558 -5.5768 -5.5768 -5.5678 -5.5678 -5.3322 -5.3322 -5.3204 -5.3204 -5.2918 -5.2918 -5.2813 -5.2813 0.6894 0.6894 0.7787 0.7787 0.7993 0.7993 0.8059 0.8059 0.8495 0.8495 0.8911 0.8911 0.9135 0.9135 0.9324 0.9324 0.9395 0.9395 0.9495 0.9495 0.9605 0.9605 0.9837 0.9837 1.0174 1.0174 1.0508 1.0508 2.1329 2.1329 2.2320 2.2320 2.3138 2.3138 2.3634 2.3634 2.4083 2.4083 2.4415 2.4415 2.6006 2.6006 2.6554 2.6554 2.6932 2.6932 2.7502 2.7502 2.8174 2.8174 2.8748 2.8748 3.0067 3.0067 3.0545 3.0545 3.0812 3.0812 3.1736 3.1736 3.2149 3.2149 3.3123 3.3123 3.3330 3.3330 3.3594 3.3594 3.3623 3.3623 3.4576 3.4576 3.9666 3.9666 4.2119 4.2119 4.8246 4.8246 5.9650 5.9650 7.1059 7.1059 7.6924 7.6924 8.4573 8.4573 10.8406 10.8406 10.9083 10.9083 11.1623 11.1623 11.2818 11.2818 12.1582 12.1582 12.3292 12.3292 12.6383 12.6383 12.7798 12.7798 12.7862 12.7862 13.0468 13.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 8049 PWs) bands (ev): -21.8580 -21.8580 -21.8558 -21.8558 -5.5770 -5.5770 -5.5656 -5.5656 -5.3338 -5.3338 -5.3125 -5.3125 -5.2970 -5.2970 -5.2794 -5.2794 0.6929 0.6929 0.7763 0.7763 0.8165 0.8165 0.8339 0.8339 0.8443 0.8443 0.8779 0.8779 0.9064 0.9064 0.9222 0.9222 0.9427 0.9427 0.9493 0.9493 0.9632 0.9632 0.9903 0.9903 1.0280 1.0280 1.0522 1.0522 1.7362 1.7362 2.2392 2.2392 2.4027 2.4027 2.4510 2.4510 2.5101 2.5101 2.5520 2.5520 2.6009 2.6009 2.6524 2.6524 2.6906 2.6906 2.7256 2.7256 2.7640 2.7640 2.8204 2.8204 2.9264 2.9264 2.9463 2.9463 3.0562 3.0562 3.1261 3.1261 3.1888 3.1888 3.2494 3.2494 3.3053 3.3053 3.3564 3.3564 3.4014 3.4014 3.4513 3.4513 3.8301 3.8301 4.1964 4.1964 6.1271 6.1271 6.7168 6.7168 6.8623 6.8623 7.3755 7.3755 9.3520 9.3520 9.6444 9.6444 9.8135 9.8135 10.2128 10.2128 11.0489 11.0489 11.3409 11.3409 11.7203 11.7203 12.4933 12.4933 13.1603 13.1603 13.5381 13.5381 13.8756 13.8756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2619 ( 8052 PWs) bands (ev): -21.8580 -21.8580 -21.8558 -21.8558 -5.5772 -5.5772 -5.5664 -5.5664 -5.3349 -5.3349 -5.3125 -5.3125 -5.2974 -5.2974 -5.2794 -5.2794 0.6984 0.6984 0.7736 0.7736 0.8101 0.8101 0.8342 0.8342 0.8459 0.8459 0.8785 0.8785 0.9021 0.9021 0.9249 0.9249 0.9376 0.9376 0.9468 0.9468 0.9668 0.9668 0.9916 0.9916 1.0223 1.0223 1.0423 1.0423 1.8921 1.8921 2.2247 2.2247 2.3595 2.3595 2.4262 2.4262 2.4644 2.4644 2.5287 2.5287 2.5858 2.5858 2.6187 2.6187 2.6978 2.6978 2.7448 2.7448 2.8016 2.8016 2.8597 2.8597 2.9507 2.9507 3.0008 3.0008 3.0712 3.0712 3.1196 3.1196 3.2199 3.2199 3.2659 3.2659 3.2997 3.2997 3.3590 3.3590 3.4004 3.4004 3.4486 3.4486 4.0184 4.0184 4.3349 4.3349 4.9933 4.9933 6.3084 6.3084 6.8830 6.8830 8.4206 8.4206 8.8494 8.8494 9.4934 9.4934 10.4402 10.4402 10.6408 10.6408 11.0765 11.0765 11.5787 11.5787 12.0113 12.0113 12.2563 12.2563 13.1699 13.1699 13.4300 13.4300 13.8581 13.8581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.5237 ( 8052 PWs) bands (ev): -21.8580 -21.8580 -21.8558 -21.8558 -5.5773 -5.5773 -5.5672 -5.5672 -5.3360 -5.3360 -5.3129 -5.3129 -5.2976 -5.2976 -5.2793 -5.2793 0.7045 0.7045 0.7709 0.7709 0.8062 0.8062 0.8336 0.8336 0.8445 0.8445 0.8785 0.8785 0.8980 0.8980 0.9254 0.9254 0.9387 0.9387 0.9461 0.9461 0.9604 0.9604 0.9921 0.9921 1.0174 1.0174 1.0444 1.0444 2.0944 2.0944 2.1774 2.1774 2.3211 2.3211 2.3688 2.3688 2.4370 2.4370 2.5364 2.5364 2.5858 2.5858 2.6315 2.6315 2.6922 2.6922 2.7490 2.7490 2.7814 2.7814 2.8632 2.8632 2.9875 2.9875 3.0614 3.0614 3.1257 3.1257 3.1607 3.1607 3.2431 3.2431 3.2813 3.2813 3.3026 3.3026 3.3674 3.3674 3.3983 3.3983 3.4331 3.4331 4.1599 4.1599 4.3767 4.3767 4.5481 4.5481 5.9671 5.9671 6.3865 6.3865 8.9298 8.9298 9.1692 9.1692 9.6973 9.6973 9.9853 9.9853 11.1920 11.1920 11.2760 11.2760 11.6842 11.6842 12.3720 12.3720 12.6321 12.6321 12.9953 12.9953 13.4096 13.4096 14.0751 14.0751 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 0.4738 0.4738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2619 ( 8051 PWs) bands (ev): -21.8594 -21.8594 -21.8545 -21.8545 -5.5819 -5.5819 -5.5572 -5.5572 -5.3314 -5.3314 -5.3169 -5.3169 -5.2923 -5.2923 -5.2813 -5.2813 0.6466 0.6466 0.7526 0.7526 0.7914 0.7914 0.7964 0.7964 0.8407 0.8407 0.8437 0.8437 0.8664 0.8664 0.9069 0.9069 0.9219 0.9219 0.9322 0.9322 0.9464 0.9464 0.9624 0.9624 0.9759 0.9759 1.0122 1.0122 1.6051 1.6051 2.3388 2.3388 2.3830 2.3830 2.4209 2.4209 2.4843 2.4843 2.5327 2.5327 2.5676 2.5676 2.6399 2.6399 2.7060 2.7060 2.7471 2.7471 2.8279 2.8279 2.8778 2.8778 2.9163 2.9163 3.0364 3.0364 3.0796 3.0796 3.1556 3.1556 3.2084 3.2084 3.2961 3.2961 3.3442 3.3442 3.4081 3.4081 3.4587 3.4587 3.5371 3.5371 4.3447 4.3447 4.5746 4.5746 5.9175 5.9175 6.1352 6.1352 7.3680 7.3680 7.5477 7.5477 8.4254 8.4254 9.3338 9.3338 9.7031 9.7031 10.0955 10.0955 10.5045 10.5045 11.2328 11.2328 12.2514 12.2514 12.5342 12.5342 13.0836 13.0836 13.2820 13.2820 13.6094 13.6094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.1678 ev ! total energy = -815.36038369 Ry Harris-Foulkes estimate = -815.36038369 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.57981055 Ry hartree contribution = 157.13735842 Ry xc contribution = -246.31544600 Ry ewald contribution = -571.60208813 Ry smearing contrib. (-TS) = -0.00039743 Ry convergence has been achieved in 10 iterations Writing output data file K2Hg7.save init_run : 2.78s CPU 2.91s WALL ( 1 calls) electrons : 96.05s CPU 97.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.35s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 83.47s CPU 84.42s WALL ( 11 calls) sum_band : 10.71s CPU 10.86s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.16s WALL ( 11 calls) newd : 1.66s CPU 1.70s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 299 calls) cegterg : 81.95s CPU 82.80s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.56s WALL ( 143 calls) addusdens : 1.08s CPU 1.07s WALL ( 11 calls) Called by *egterg: h_psi : 46.74s CPU 47.56s WALL ( 785 calls) s_psi : 3.70s CPU 3.68s WALL ( 785 calls) g_psi : 0.03s CPU 0.05s WALL ( 629 calls) cdiaghg : 25.24s CPU 25.34s WALL ( 759 calls) cegterg:over : 3.66s CPU 3.62s WALL ( 629 calls) cegterg:upda : 1.92s CPU 1.94s WALL ( 629 calls) cegterg:last : 1.04s CPU 1.05s WALL ( 173 calls) cdiaghg:chol : 1.02s CPU 1.03s WALL ( 759 calls) cdiaghg:inve : 0.78s CPU 0.78s WALL ( 759 calls) cdiaghg:para : 1.89s CPU 1.84s WALL ( 1518 calls) Called by h_psi: h_psi:vloc : 39.13s CPU 39.81s WALL ( 785 calls) h_psi:vnl : 7.53s CPU 7.68s WALL ( 785 calls) add_vuspsi : 4.06s CPU 4.13s WALL ( 785 calls) General routines calbec : 4.59s CPU 4.66s WALL ( 928 calls) fft : 0.42s CPU 0.42s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 42.43s CPU 43.30s WALL ( 256576 calls) interpolate : 0.13s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 29.49s CPU 29.96s WALL ( 256999 calls) PWSCF : 1m44.39s CPU 1m46.76s WALL This run was terminated on: 23:21:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=