Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:20 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 89 39 10 6211 1817 256 Max 90 40 11 6220 1838 265 Sum 6473 2855 783 447587 131699 18815 bravais-lattice index = 14 lattice parameter (alat) = 13.3623 a.u. unit-cell volume = 3123.0154 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 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)= 13.362252 celldm(2)= 1.092844 celldm(3)= 1.197780 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.092844 0.000000 ) a(3) = ( 0.000000 0.000000 1.197780 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.915044 -0.000000 ) b(3) = ( 0.000000 0.000000 0.834878 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5988898 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5464220 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5988898 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5464220 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2782927), wk = 0.0555556 k( 3) = ( 0.0000000 0.3050146 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3050146 0.2782927), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2782927), wk = 0.1111111 k( 7) = ( 0.2500000 0.3050146 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3050146 0.2782927), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2782927), wk = 0.0555556 k( 11) = ( -0.5000000 0.3050146 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3050146 0.2782927), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 447587 G-vectors FFT dimensions: ( 90, 96, 108) Smooth grid: 131699 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 464, 172) NL pseudopotentials 1.93 Mb ( 232, 544) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 6220) G-vector shells 0.02 Mb ( 3155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 464, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 143.99764, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.2 total cpu time spent up to now is 50.3 secs total energy = -953.02559961 Ry Harris-Foulkes estimate = -953.57492875 Ry estimated scf accuracy < 0.70072652 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 4.1 total cpu time spent up to now is 74.5 secs total energy = -953.16652793 Ry Harris-Foulkes estimate = -953.61272532 Ry estimated scf accuracy < 0.86712095 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.6 total cpu time spent up to now is 92.7 secs total energy = -953.36401301 Ry Harris-Foulkes estimate = -953.37957608 Ry estimated scf accuracy < 0.03027886 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 6.2 total cpu time spent up to now is 120.0 secs total energy = -953.37406341 Ry Harris-Foulkes estimate = -953.37500011 Ry estimated scf accuracy < 0.00258258 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.1 total cpu time spent up to now is 140.7 secs total energy = -953.37467249 Ry Harris-Foulkes estimate = -953.37478469 Ry estimated scf accuracy < 0.00021473 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 4.0 total cpu time spent up to now is 164.6 secs total energy = -953.37476309 Ry Harris-Foulkes estimate = -953.37478089 Ry estimated scf accuracy < 0.00003242 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 184.4 secs total energy = -953.37477129 Ry Harris-Foulkes estimate = -953.37477368 Ry estimated scf accuracy < 0.00000530 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 206.7 secs total energy = -953.37477294 Ry Harris-Foulkes estimate = -953.37477332 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 222.6 secs total energy = -953.37477305 Ry Harris-Foulkes estimate = -953.37477308 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 4.0 total cpu time spent up to now is 247.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16521 PWs) bands (ev): -8.1069 -8.1069 -7.9936 -7.9936 -7.1943 -7.1943 -7.0892 -7.0892 -6.3056 -6.3056 -6.2229 -6.2229 -6.1384 -6.1384 -6.0494 -6.0494 -2.9641 -2.9641 -2.9595 -2.9595 -2.1426 -2.1426 -2.0957 -2.0957 -1.9660 -1.9660 -1.9367 -1.9367 -1.8715 -1.8715 -1.8267 -1.8267 -1.4940 -1.4940 -1.4832 -1.4832 -0.5075 -0.5075 -0.5009 -0.5009 -0.4486 -0.4486 -0.4275 -0.4275 -0.2595 -0.2595 -0.1757 -0.1757 -0.0602 -0.0602 0.0239 0.0239 0.0930 0.0930 0.1171 0.1171 0.8146 0.8146 1.1098 1.1098 1.3357 1.3357 1.3865 1.3865 1.4881 1.4881 1.5341 1.5341 1.6016 1.6016 1.6609 1.6609 1.8186 1.8186 1.8453 1.8453 1.8796 1.8796 1.9750 1.9750 2.0938 2.0938 2.2132 2.2132 2.2862 2.2862 2.3179 2.3179 2.4128 2.4128 2.4389 2.4389 2.5313 2.5313 2.6722 2.6722 2.7453 2.7453 2.8116 2.8116 2.9303 2.9303 2.9527 2.9527 3.0017 3.0017 3.0871 3.0871 3.1073 3.1073 3.1781 3.1781 3.2627 3.2627 3.3458 3.3458 3.4586 3.4586 3.7015 3.7015 3.8069 3.8069 4.0817 4.0817 4.1802 4.1802 4.4478 4.4478 4.5278 4.5278 4.8214 4.8214 4.8917 4.8917 5.0896 5.0896 5.2666 5.2666 5.3861 5.3861 5.4382 5.4382 5.5180 5.5180 6.9801 6.9801 8.1195 8.1195 8.2306 8.2306 8.5923 8.5923 8.6281 8.6281 8.8802 8.8802 9.0615 9.0615 9.3380 9.3380 9.5327 9.5327 10.1988 10.1988 10.3969 10.3969 10.4608 10.4608 10.7293 10.7293 10.8715 10.8716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2783 ( 16462 PWs) bands (ev): -8.0780 -8.0774 -8.0212 -8.0205 -7.1695 -7.1682 -7.1170 -7.1158 -6.2919 -6.2912 -6.2557 -6.2547 -6.1090 -6.1081 -6.0691 -6.0686 -2.9632 -2.9624 -2.9610 -2.9599 -2.1322 -2.1311 -2.1084 -2.1082 -1.9615 -1.9560 -1.9468 -1.9415 -1.8620 -1.8598 -1.8385 -1.8378 -1.4943 -1.4895 -1.4878 -1.4825 -0.5106 -0.5057 -0.4956 -0.4934 -0.4495 -0.4381 -0.4374 -0.4276 -0.2446 -0.2351 -0.1990 -0.1941 -0.0556 -0.0495 -0.0084 -0.0057 0.0950 0.0967 0.1050 0.1124 0.9458 0.9518 1.1579 1.1704 1.2631 1.2649 1.3228 1.3979 1.4597 1.4700 1.4849 1.4979 1.6634 1.6878 1.7106 1.7317 1.7994 1.8415 1.8541 1.8801 1.9226 1.9249 1.9575 1.9623 2.0466 2.1080 2.1163 2.1510 2.2558 2.3226 2.3774 2.4160 2.4291 2.4585 2.5012 2.5491 2.5767 2.5899 2.6292 2.6784 2.6784 2.7361 2.8029 2.8061 2.8827 2.8936 2.9299 2.9404 2.9875 2.9980 3.0857 3.0857 3.1033 3.1579 3.1925 3.2265 3.2562 3.2962 3.3055 3.4205 3.5332 3.5490 3.6615 3.6682 3.7824 3.8402 3.8639 3.9700 4.1473 4.2419 4.2853 4.3158 4.5687 4.5980 4.6503 4.6798 4.8097 4.8429 4.8954 4.9281 5.0398 5.0516 5.1971 5.2493 5.3552 5.3581 5.4091 5.4687 7.5478 7.5491 8.2788 8.3067 8.4129 8.4133 8.6035 8.6127 8.7795 8.8113 9.3465 9.3485 9.4203 9.4281 9.5218 9.5856 9.7570 9.7588 10.0398 10.0482 10.0649 10.1168 10.2440 10.2974 10.4423 10.4903 10.8126 10.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3050-0.0000 ( 16478 PWs) bands (ev): -8.0757 -8.0756 -8.0189 -8.0187 -7.1736 -7.1732 -7.1212 -7.1210 -6.2585 -6.2583 -6.1868 -6.1868 -6.1737 -6.1735 -6.1014 -6.1012 -2.9642 -2.9625 -2.9620 -2.9591 -2.1321 -2.1314 -2.1086 -2.1075 -1.9617 -1.9550 -1.9467 -1.9410 -1.8607 -1.8592 -1.8389 -1.8360 -1.4964 -1.4922 -1.4898 -1.4873 -0.5112 -0.5065 -0.5009 -0.4975 -0.4519 -0.4434 -0.4353 -0.4226 -0.2436 -0.2259 -0.1949 -0.1879 -0.0431 -0.0426 0.0004 0.0004 0.0931 0.0997 0.1079 0.1121 0.8623 0.9279 1.1033 1.1318 1.2411 1.2932 1.3416 1.3931 1.4453 1.4627 1.5333 1.5718 1.5739 1.6585 1.6629 1.7030 1.7086 1.7294 1.8100 1.8212 1.9220 1.9239 1.9430 1.9588 2.0213 2.0471 2.0589 2.1413 2.1489 2.1551 2.3009 2.3446 2.3703 2.4375 2.4695 2.4880 2.5759 2.6054 2.6570 2.6780 2.7423 2.7798 2.8183 2.8271 2.9233 2.9353 2.9656 2.9827 3.0550 3.0947 3.0959 3.1848 3.2043 3.2140 3.2537 3.2721 3.3316 3.3684 3.5105 3.5805 3.6532 3.6991 3.7096 3.8169 3.8744 3.9338 3.9901 4.1559 4.2359 4.2443 4.4122 4.4331 4.5331 4.5633 4.6089 4.7271 4.7614 4.8123 4.8799 4.9639 5.0870 5.1143 5.2256 5.2328 5.2588 5.2965 5.3609 5.3683 7.5716 7.5811 8.1877 8.2109 8.2470 8.2583 8.4003 8.4186 8.8116 8.8204 8.8934 8.9121 9.1068 9.1224 9.1700 9.1941 9.4931 9.4997 9.6843 9.7228 9.8126 9.8406 10.2863 10.2951 10.5867 10.6049 10.8593 10.9222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3050 0.2783 ( 16450 PWs) bands (ev): -8.0588 -8.0585 -8.0302 -8.0299 -7.1635 -7.1629 -7.1373 -7.1367 -6.2476 -6.2469 -6.2195 -6.2186 -6.1454 -6.1444 -6.1166 -6.1160 -2.9630 -2.9624 -2.9621 -2.9603 -2.1288 -2.1281 -2.1170 -2.1161 -1.9594 -1.9552 -1.9519 -1.9481 -1.8534 -1.8522 -1.8423 -1.8405 -1.4942 -1.4914 -1.4897 -1.4871 -0.5126 -0.5078 -0.5010 -0.4997 -0.4461 -0.4436 -0.4370 -0.4314 -0.2354 -0.2245 -0.2113 -0.2069 -0.0322 -0.0291 -0.0087 -0.0066 0.0981 0.1025 0.1068 0.1095 0.9888 1.0393 1.1347 1.1615 1.2531 1.3012 1.3180 1.3472 1.4248 1.4280 1.5006 1.5072 1.6081 1.6479 1.6894 1.7156 1.7461 1.7736 1.7950 1.7999 1.9169 1.9386 1.9544 1.9942 2.0961 2.1234 2.1411 2.1726 2.2802 2.2948 2.3695 2.3823 2.4068 2.4540 2.5027 2.5216 2.5373 2.5893 2.6301 2.6661 2.6984 2.7503 2.7612 2.8359 2.8806 2.9056 2.9241 2.9731 3.0071 3.0485 3.0739 3.1006 3.1377 3.1672 3.1827 3.2453 3.4388 3.4796 3.5209 3.5577 3.6279 3.6509 3.7157 3.7935 3.8268 3.9591 4.0274 4.1176 4.1519 4.1738 4.3012 4.3500 4.4495 4.5035 4.5422 4.5826 4.6427 4.7295 4.8077 4.8285 4.9915 5.0477 5.0773 5.1131 5.1957 5.2791 5.3336 5.3582 7.9287 7.9336 8.2944 8.3125 8.3858 8.3973 8.5129 8.5215 9.0195 9.0534 9.1126 9.1761 9.3031 9.3232 9.4852 9.5478 9.5908 9.6382 9.6707 9.8316 9.9777 10.1031 10.1190 10.2530 10.4821 10.5332 10.7046 10.7186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 16457 PWs) bands (ev): -7.9946 -7.9925 -7.8838 -7.8815 -7.3542 -7.3503 -7.2521 -7.2477 -6.2959 -6.2959 -6.2428 -6.2427 -6.1238 -6.1237 -6.0619 -6.0617 -2.7986 -2.7918 -2.7458 -2.7337 -2.1982 -2.1569 -2.1440 -2.0948 -1.9700 -1.9541 -1.9537 -1.9470 -1.8973 -1.8761 -1.8622 -1.8305 -1.3926 -1.3888 -1.3875 -1.3706 -0.6241 -0.6210 -0.6189 -0.5727 -0.5049 -0.4927 -0.4907 -0.4574 -0.3821 -0.3302 -0.3261 -0.2931 -0.0970 -0.0445 0.0197 0.0416 0.0603 0.0722 0.0933 0.1117 0.6687 0.6895 0.9954 1.0166 1.0348 1.1183 1.2198 1.2643 1.4940 1.5302 1.5485 1.5924 1.6808 1.7482 1.7578 1.7624 1.8277 1.8367 1.8529 1.8951 1.9361 1.9617 2.0218 2.0360 2.0878 2.1161 2.1494 2.1842 2.2663 2.2882 2.2891 2.3391 2.3846 2.4509 2.4624 2.4913 2.5809 2.5918 2.6289 2.6431 2.6529 2.7369 2.7894 2.8290 2.8522 2.8580 2.9219 2.9606 2.9972 3.0328 3.0968 3.1319 3.1454 3.1872 3.1942 3.2471 3.3810 3.3825 3.4311 3.4596 3.4781 3.5586 3.7522 3.8811 3.9131 4.0661 4.1046 4.2859 4.3030 4.3273 4.3891 4.4339 4.5524 4.5723 4.7152 4.7819 4.9362 4.9809 5.0626 5.1304 5.2235 5.2529 5.3687 5.3703 5.4088 5.4760 5.5137 5.5208 7.5903 7.5916 8.0320 8.0636 8.0935 8.1152 8.1693 8.1846 8.3602 8.4408 8.9051 9.0498 9.0532 9.0601 9.2816 9.4322 9.6402 9.7063 9.8827 9.8827 10.1846 10.2216 10.5507 10.6135 10.8324 10.9014 11.1556 11.1647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2783 ( 16456 PWs) bands (ev): -7.9669 -7.9646 -7.9116 -7.9092 -7.3264 -7.3223 -7.2755 -7.2712 -6.2904 -6.2899 -6.2667 -6.2660 -6.1047 -6.1040 -6.0762 -6.0758 -2.7969 -2.7935 -2.7431 -2.7371 -2.1904 -2.1702 -2.1324 -2.1082 -1.9674 -1.9594 -1.9524 -1.9490 -1.8885 -1.8710 -1.8645 -1.8418 -1.3933 -1.3911 -1.3777 -1.3705 -0.6373 -0.6351 -0.5971 -0.5757 -0.4988 -0.4949 -0.4806 -0.4651 -0.3678 -0.3417 -0.3189 -0.3027 -0.0738 -0.0380 -0.0139 0.0006 0.0743 0.0753 0.0994 0.1087 0.7977 0.8205 1.0185 1.0412 1.0716 1.1312 1.1502 1.1625 1.5109 1.5143 1.5429 1.5694 1.6967 1.7272 1.7598 1.7742 1.7979 1.8041 1.8435 1.8958 2.0169 2.0574 2.0722 2.0817 2.1411 2.1641 2.1857 2.2302 2.2532 2.3165 2.3355 2.3657 2.3936 2.4299 2.4486 2.4738 2.5281 2.5827 2.5994 2.6224 2.6603 2.6930 2.7560 2.7839 2.8052 2.8915 2.9434 2.9562 2.9737 2.9771 3.0426 3.0754 3.1332 3.1917 3.2153 3.2709 3.3876 3.4163 3.5388 3.5761 3.6339 3.7136 3.8194 3.8495 3.9203 3.9259 4.0851 4.1456 4.2293 4.2749 4.3708 4.4385 4.5345 4.5797 4.6217 4.6948 4.7391 4.8766 4.9464 4.9567 5.0114 5.0830 5.1285 5.2470 5.3274 5.3606 5.3911 5.4091 7.9985 8.0073 8.1591 8.1732 8.2401 8.2494 8.3283 8.3435 8.8882 8.9683 9.0985 9.1660 9.3463 9.4700 9.5162 9.5587 9.6576 9.7939 9.9326 10.0336 10.1096 10.1595 10.3464 10.4088 10.5827 10.6125 10.7661 10.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3050-0.0000 ( 16461 PWs) bands (ev): -7.9643 -7.9622 -7.9088 -7.9065 -7.3310 -7.3270 -7.2800 -7.2759 -6.2533 -6.2531 -6.2024 -6.2024 -6.1669 -6.1667 -6.1125 -6.1124 -2.7971 -2.7935 -2.7427 -2.7365 -2.1897 -2.1692 -2.1325 -2.1081 -1.9671 -1.9595 -1.9505 -1.9469 -1.8889 -1.8714 -1.8645 -1.8419 -1.3917 -1.3912 -1.3843 -1.3767 -0.6296 -0.6267 -0.6042 -0.5820 -0.5039 -0.4978 -0.4841 -0.4701 -0.3624 -0.3357 -0.3197 -0.3015 -0.0664 -0.0228 -0.0086 0.0211 0.0616 0.0659 0.0993 0.1075 0.7576 0.7906 0.9904 1.0208 1.0697 1.1170 1.1598 1.1743 1.4288 1.4661 1.4872 1.5040 1.6810 1.7188 1.7797 1.8053 1.8283 1.8357 1.8474 1.8921 1.9242 1.9553 1.9728 2.0175 2.0611 2.0905 2.1306 2.1662 2.2682 2.2832 2.3090 2.3313 2.3396 2.3662 2.4128 2.4520 2.4990 2.5631 2.5980 2.6482 2.7061 2.7809 2.8282 2.8510 2.9095 2.9230 2.9975 3.0291 3.0539 3.0931 3.1153 3.1357 3.1683 3.2162 3.2679 3.3164 3.4262 3.4967 3.5168 3.5899 3.7212 3.7362 3.8943 3.9442 4.0478 4.0787 4.1353 4.2587 4.2872 4.3956 4.4209 4.5213 4.5623 4.6124 4.6269 4.7208 4.9415 4.9559 4.9951 5.0545 5.0647 5.0910 5.1313 5.1628 5.2424 5.3161 5.3862 5.4318 7.8001 7.8071 7.9110 7.9295 7.9413 7.9598 8.0351 8.0483 8.9481 9.0008 9.0443 9.0882 9.1370 9.2106 9.2609 9.3768 9.4705 9.4910 9.6506 9.7074 9.9769 10.1102 10.2386 10.3802 10.5696 10.6379 10.6983 10.8398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3050 0.2783 ( 16453 PWs) bands (ev): -7.9481 -7.9459 -7.9202 -7.9179 -7.3185 -7.3145 -7.2929 -7.2888 -6.2480 -6.2475 -6.2268 -6.2261 -6.1486 -6.1479 -6.1253 -6.1249 -2.7961 -2.7944 -2.7415 -2.7384 -2.1875 -2.1772 -2.1297 -2.1174 -1.9661 -1.9621 -1.9517 -1.9497 -1.8832 -1.8744 -1.8582 -1.8469 -1.3909 -1.3891 -1.3806 -1.3764 -0.6333 -0.6283 -0.6059 -0.5920 -0.4983 -0.4946 -0.4772 -0.4689 -0.3586 -0.3445 -0.3163 -0.3074 -0.0533 -0.0260 -0.0147 0.0045 0.0677 0.0686 0.1019 0.1062 0.8497 0.8779 0.9726 1.0046 1.0891 1.1164 1.1428 1.1665 1.4323 1.4468 1.4634 1.4794 1.6825 1.7015 1.7570 1.7637 1.8444 1.8808 1.8898 1.9249 1.9587 1.9816 2.0325 2.0566 2.1422 2.1760 2.2087 2.2393 2.2922 2.3182 2.3368 2.3641 2.3862 2.4086 2.4411 2.4681 2.4823 2.5662 2.6027 2.6414 2.7138 2.7373 2.7809 2.8399 2.8721 2.9075 2.9436 2.9749 3.0366 3.0795 3.1068 3.1253 3.2333 3.2607 3.2809 3.3305 3.4406 3.5103 3.5693 3.6446 3.7304 3.7674 3.8482 3.8834 3.9281 3.9623 4.1186 4.1525 4.1929 4.2737 4.3028 4.3783 4.4566 4.5514 4.5753 4.6157 4.7753 4.8319 4.8893 4.9087 5.0192 5.0416 5.0682 5.1081 5.2196 5.2450 5.3108 5.3333 8.0048 8.0146 8.0755 8.0926 8.1301 8.1569 8.2362 8.2516 9.1010 9.1449 9.2513 9.3210 9.3802 9.4906 9.6001 9.6305 9.6747 9.6960 9.8575 9.9399 10.0163 10.1439 10.2747 10.3612 10.4769 10.5217 10.6995 10.7870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 16396 PWs) bands (ev): -7.6971 -7.6971 -7.6931 -7.6931 -7.5923 -7.5923 -7.5879 -7.5879 -6.2727 -6.2727 -6.2726 -6.2726 -6.0914 -6.0914 -6.0912 -6.0912 -2.4485 -2.4485 -2.4250 -2.4250 -2.3562 -2.3562 -2.3226 -2.3226 -1.9573 -1.9573 -1.9327 -1.9327 -1.9063 -1.9063 -1.8784 -1.8784 -1.0519 -1.0519 -1.0204 -1.0204 -1.0108 -1.0108 -0.9953 -0.9953 -0.5123 -0.5123 -0.4946 -0.4946 -0.4566 -0.4566 -0.4324 -0.4324 -0.0331 -0.0331 0.0363 0.0363 0.0416 0.0416 0.0742 0.0742 0.6954 0.6954 0.7330 0.7330 1.0295 1.0295 1.1159 1.1159 1.6275 1.6275 1.6641 1.6641 1.6745 1.6745 1.7093 1.7093 1.9239 1.9239 1.9727 1.9727 1.9914 1.9914 1.9922 1.9922 2.0836 2.0836 2.1292 2.1292 2.1512 2.1512 2.2203 2.2203 2.4623 2.4623 2.4836 2.4836 2.5318 2.5318 2.6713 2.6713 2.7567 2.7567 2.8057 2.8057 2.9086 2.9086 2.9184 2.9184 3.0514 3.0514 3.0892 3.0892 3.1656 3.1656 3.2099 3.2099 3.5145 3.5145 3.5609 3.5609 3.8632 3.8632 3.9492 3.9492 4.0417 4.0417 4.1557 4.1557 4.2614 4.2614 4.3022 4.3022 4.8413 4.8413 4.8573 4.8573 5.0624 5.0624 5.0996 5.0996 5.2859 5.2859 5.2862 5.2862 5.4674 5.4674 5.4856 5.4856 7.7177 7.7177 7.7321 7.7321 8.0652 8.0652 8.0750 8.0750 8.6789 8.6789 8.7804 8.7804 9.0943 9.0943 9.1449 9.1449 10.0354 10.0354 10.0530 10.0530 10.6940 10.6940 10.7264 10.7264 10.8744 10.8744 10.9055 10.9055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2783 ( 16456 PWs) bands (ev): -7.6904 -7.6904 -7.6883 -7.6883 -7.5934 -7.5934 -7.5910 -7.5910 -6.2813 -6.2813 -6.2811 -6.2811 -6.0910 -6.0910 -6.0908 -6.0908 -2.4468 -2.4468 -2.4358 -2.4358 -2.3460 -2.3460 -2.3302 -2.3302 -1.9531 -1.9531 -1.9419 -1.9419 -1.8966 -1.8966 -1.8837 -1.8837 -1.0454 -1.0454 -1.0307 -1.0307 -1.0033 -1.0033 -0.9953 -0.9953 -0.5065 -0.5065 -0.4982 -0.4982 -0.4473 -0.4473 -0.4352 -0.4352 -0.0293 -0.0293 -0.0042 -0.0042 0.0690 0.0690 0.0761 0.0761 0.7765 0.7765 0.8173 0.8173 0.9893 0.9893 1.0558 1.0558 1.6303 1.6303 1.6540 1.6540 1.7327 1.7327 1.7389 1.7389 1.8939 1.8939 1.9331 1.9331 1.9707 1.9707 1.9798 1.9798 2.1169 2.1169 2.1592 2.1592 2.2779 2.2779 2.3139 2.3139 2.4458 2.4458 2.4771 2.4771 2.5563 2.5563 2.5778 2.5778 2.7230 2.7230 2.7519 2.7519 2.8814 2.8814 2.9525 2.9525 3.0264 3.0264 3.0584 3.0584 3.2364 3.2364 3.2588 3.2588 3.4998 3.4998 3.5511 3.5511 3.8332 3.8332 3.8899 3.8899 4.0756 4.0756 4.1248 4.1248 4.4179 4.4179 4.4861 4.4861 4.6861 4.6861 4.7449 4.7449 4.8494 4.8494 4.9222 4.9222 5.1671 5.1671 5.1953 5.1953 5.2727 5.2727 5.3346 5.3346 7.8709 7.8709 7.9091 7.9091 8.2366 8.2366 8.2493 8.2493 8.9822 8.9822 9.1051 9.1051 9.5014 9.5014 9.5937 9.5937 9.9230 9.9230 10.0796 10.0796 10.3659 10.3659 10.4673 10.4673 10.5597 10.5597 10.6659 10.6659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3050 0.0000 ( 16430 PWs) bands (ev): -7.6698 -7.6698 -7.6657 -7.6657 -7.6173 -7.6173 -7.6131 -7.6131 -6.2313 -6.2313 -6.2312 -6.2312 -6.1408 -6.1408 -6.1407 -6.1407 -2.4436 -2.4436 -2.4320 -2.4320 -2.3484 -2.3484 -2.3317 -2.3317 -1.9511 -1.9511 -1.9387 -1.9387 -1.8995 -1.8995 -1.8857 -1.8857 -1.0432 -1.0432 -1.0254 -1.0254 -1.0094 -1.0094 -0.9986 -0.9986 -0.5110 -0.5110 -0.5034 -0.5034 -0.4468 -0.4468 -0.4358 -0.4358 -0.0172 -0.0172 0.0169 0.0169 0.0477 0.0477 0.0653 0.0653 0.7878 0.7878 0.8270 0.8270 0.9688 0.9688 1.0280 1.0280 1.6026 1.6026 1.6177 1.6177 1.6451 1.6451 1.6685 1.6685 1.8702 1.8702 1.8779 1.8779 1.9463 1.9463 1.9937 1.9937 2.1169 2.1169 2.1345 2.1345 2.2334 2.2334 2.2901 2.2901 2.3504 2.3504 2.4154 2.4154 2.5542 2.5542 2.6398 2.6398 2.7318 2.7318 2.8659 2.8659 2.9554 2.9554 3.0416 3.0416 3.0764 3.0764 3.1582 3.1582 3.2150 3.2150 3.2474 3.2474 3.6261 3.6261 3.7088 3.7088 3.8329 3.8329 3.9794 3.9794 4.1912 4.1912 4.2748 4.2748 4.4337 4.4337 4.4841 4.4841 4.7558 4.7558 4.7858 4.7858 4.9472 4.9472 4.9678 4.9678 5.0903 5.0903 5.1481 5.1481 5.2838 5.2838 5.2964 5.2964 7.8487 7.8487 7.8705 7.8705 8.0321 8.0321 8.0566 8.0566 8.8201 8.8201 8.8532 8.8532 9.0762 9.0762 9.1723 9.1723 9.7376 9.7376 9.7920 9.7920 10.2188 10.2188 10.3051 10.3051 10.6839 10.6839 10.7560 10.7560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3050 0.2783 ( 16454 PWs) bands (ev): -7.6650 -7.6650 -7.6628 -7.6628 -7.6163 -7.6163 -7.6140 -7.6140 -6.2379 -6.2379 -6.2376 -6.2376 -6.1428 -6.1428 -6.1425 -6.1425 -2.4510 -2.4510 -2.4283 -2.4283 -2.3544 -2.3544 -2.3282 -2.3282 -1.9514 -1.9514 -1.9394 -1.9394 -1.8992 -1.8992 -1.8851 -1.8851 -1.0456 -1.0456 -1.0240 -1.0240 -1.0096 -1.0096 -0.9934 -0.9934 -0.5128 -0.5128 -0.4929 -0.4929 -0.4449 -0.4449 -0.4378 -0.4378 -0.0137 -0.0137 0.0066 0.0066 0.0525 0.0525 0.0691 0.0691 0.8140 0.8140 0.8561 0.8561 0.9411 0.9411 0.9888 0.9888 1.5903 1.5903 1.6187 1.6187 1.6517 1.6517 1.6647 1.6647 1.9063 1.9063 1.9557 1.9557 1.9775 1.9775 2.0162 2.0162 2.1488 2.1488 2.2095 2.2095 2.2790 2.2790 2.3323 2.3323 2.3789 2.3789 2.4483 2.4483 2.5290 2.5290 2.6104 2.6104 2.7574 2.7574 2.8761 2.8761 2.9198 2.9198 2.9665 2.9665 3.1273 3.1273 3.1626 3.1626 3.2361 3.2361 3.2731 3.2731 3.6265 3.6265 3.7141 3.7141 3.8967 3.8967 3.9784 3.9784 4.1240 4.1240 4.1678 4.1678 4.3192 4.3192 4.4191 4.4191 4.6202 4.6202 4.6464 4.6464 4.8098 4.8098 4.8888 4.8888 4.9844 4.9844 5.0239 5.0239 5.1988 5.1988 5.2115 5.2115 8.0033 8.0033 8.0240 8.0240 8.1629 8.1629 8.1852 8.1852 9.0978 9.0978 9.1562 9.1562 9.5359 9.5359 9.6445 9.6445 9.8514 9.8514 9.9288 9.9288 10.2145 10.2145 10.3772 10.3772 10.5346 10.5346 10.5982 10.5982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3604 ev ! total energy = -953.37477309 Ry Harris-Foulkes estimate = -953.37477309 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.83245317 Ry hartree contribution = 227.96238914 Ry xc contribution = -300.80985201 Ry ewald contribution = -628.69485705 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgHgSI.save init_run : 12.24s CPU 7.88s WALL ( 1 calls) electrons : 304.90s CPU 234.21s WALL ( 1 calls) Called by init_run: wfcinit : 8.79s CPU 5.60s WALL ( 1 calls) potinit : 0.31s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 235.01s CPU 196.68s WALL ( 11 calls) sum_band : 56.58s CPU 30.00s WALL ( 11 calls) v_of_rho : 0.97s CPU 0.50s WALL ( 11 calls) v_h : 0.05s CPU 0.03s WALL ( 11 calls) v_xc : 0.92s CPU 0.47s WALL ( 11 calls) newd : 12.18s CPU 6.84s WALL ( 11 calls) mix_rho : 0.72s CPU 0.39s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.36s WALL ( 276 calls) cegterg : 224.94s CPU 191.44s WALL ( 132 calls) Called by sum_band: sum_band:bec : 8.65s CPU 4.40s WALL ( 132 calls) addusdens : 7.66s CPU 4.49s WALL ( 11 calls) Called by *egterg: h_psi : 141.06s CPU 107.04s WALL ( 636 calls) s_psi : 15.78s CPU 14.42s WALL ( 636 calls) g_psi : 0.12s CPU 0.13s WALL ( 492 calls) cdiaghg : 52.66s CPU 52.83s WALL ( 612 calls) cegterg:over : 8.64s CPU 8.61s WALL ( 492 calls) cegterg:upda : 5.61s CPU 5.53s WALL ( 492 calls) cegterg:last : 2.00s CPU 1.96s WALL ( 132 calls) cdiaghg:chol : 1.99s CPU 2.00s WALL ( 612 calls) cdiaghg:inve : 1.64s CPU 1.64s WALL ( 612 calls) cdiaghg:para : 3.79s CPU 3.94s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 111.00s CPU 82.60s WALL ( 636 calls) h_psi:vnl : 29.73s CPU 24.19s WALL ( 636 calls) add_vuspsi : 14.62s CPU 12.11s WALL ( 636 calls) General routines calbec : 24.52s CPU 16.91s WALL ( 768 calls) fft : 2.80s CPU 1.46s WALL ( 335 calls) ffts : 0.28s CPU 0.14s WALL ( 88 calls) fftw : 132.89s CPU 92.91s WALL ( 315732 calls) interpolate : 0.63s CPU 0.32s WALL ( 88 calls) Parallel routines fft_scatter : 109.60s CPU 78.59s WALL ( 316155 calls) PWSCF : 5m30.64s CPU 4m18.77s WALL This run was terminated on: 13: 5:39 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=