Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:12:26 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 132 101 27 7879 5307 753 Max 134 102 28 7881 5335 758 Sum 9513 7307 1989 567363 382787 54355 bravais-lattice index = 14 lattice parameter (alat) = 21.6220 a.u. unit-cell volume = 3959.5392 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 80.0000 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)= 21.622042 celldm(2)= 1.000000 celldm(3)= 0.670431 celldm(4)= 0.100128 celldm(5)= 0.100128 celldm(6)= -0.789161 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.789161 0.614187 0.000000 ) a(3) = ( 0.067129 0.195550 0.637755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.284886 -0.499234 ) b(2) = ( 0.000000 1.628169 -0.499234 ) b(3) = ( 0.000000 0.000000 1.568000 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 14 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 0.5226667), wk = 0.0740741 k( 3) = ( 0.0000000 0.5427229 -0.1664113), wk = 0.0740741 k( 4) = ( 0.0000000 0.5427229 0.3562554), wk = 0.0740741 k( 5) = ( 0.0000000 0.5427229 -0.6890780), wk = 0.0740741 k( 6) = ( 0.3333333 0.4282955 -0.1664113), wk = 0.0740741 k( 7) = ( 0.3333333 0.4282955 0.3562554), wk = 0.0740741 k( 8) = ( 0.3333333 0.4282955 -0.6890780), wk = 0.0740741 k( 9) = ( 0.3333333 0.9710184 -0.3328226), wk = 0.0740741 k( 10) = ( 0.3333333 0.9710184 0.1898440), wk = 0.0740741 k( 11) = ( 0.3333333 0.9710184 -0.8554893), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1144274 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1144274 0.5226667), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1144274 -0.5226667), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 567363 G-vectors FFT dimensions: ( 144, 144, 96) Smooth grid: 382787 G-vectors FFT dimensions: ( 125, 125, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.93 Mb ( 1350, 142) NL pseudopotentials 5.31 Mb ( 675, 516) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.06 Mb ( 7881) G-vector shells 0.06 Mb ( 7685) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.70 Mb ( 1350, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 2.24 Mb ( 516, 2, 142) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms starting charge 117.92273, renormalised to 118.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 21.7 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 1.6 total cpu time spent up to now is 111.5 secs total energy = -679.93016685 Ry Harris-Foulkes estimate = -680.68576668 Ry estimated scf accuracy < 1.00854150 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 4.3 total cpu time spent up to now is 174.3 secs total energy = -680.13471130 Ry Harris-Foulkes estimate = -680.66146225 Ry estimated scf accuracy < 1.02937964 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 221.3 secs total energy = -680.37587229 Ry Harris-Foulkes estimate = -680.39202133 Ry estimated scf accuracy < 0.03331223 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 8.4 total cpu time spent up to now is 292.7 secs total energy = -680.38672373 Ry Harris-Foulkes estimate = -680.39001922 Ry estimated scf accuracy < 0.00688504 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 4.0 total cpu time spent up to now is 348.6 secs total energy = -680.38807009 Ry Harris-Foulkes estimate = -680.38839526 Ry estimated scf accuracy < 0.00058140 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 4.0 total cpu time spent up to now is 408.4 secs total energy = -680.38829098 Ry Harris-Foulkes estimate = -680.38837876 Ry estimated scf accuracy < 0.00019055 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.1 total cpu time spent up to now is 458.6 secs total energy = -680.38833196 Ry Harris-Foulkes estimate = -680.38834096 Ry estimated scf accuracy < 0.00001774 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 523.1 secs total energy = -680.38834044 Ry Harris-Foulkes estimate = -680.38834151 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 578.1 secs total energy = -680.38834117 Ry Harris-Foulkes estimate = -680.38834120 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 650.7 secs total energy = -680.38834127 Ry Harris-Foulkes estimate = -680.38834127 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 702.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 47787 PWs) bands (ev): -18.6061 -18.6061 -15.8898 -15.8898 -15.8895 -15.8895 -8.8980 -8.8980 -8.6327 -8.6327 -8.6030 -8.6030 -8.5170 -8.5170 -8.3655 -8.3655 -8.2709 -8.2709 -8.1787 -8.1787 -8.1680 -8.1680 -6.2951 -6.2951 -4.7002 -4.7002 -4.6842 -4.6842 -3.9663 -3.9663 -3.9407 -3.9407 -3.9183 -3.9183 -3.8658 -3.8658 -3.7615 -3.7615 -3.7477 -3.7477 -3.3121 -3.3121 -3.2942 -3.2942 -3.2798 -3.2798 -3.2406 -3.2406 -2.4039 -2.4039 -2.3830 -2.3830 -2.3210 -2.3210 -2.2673 -2.2673 -2.1848 -2.1848 -2.1587 -2.1587 -2.1173 -2.1173 -1.9883 -1.9883 -1.9721 -1.9721 -1.4410 -1.4410 -1.4044 -1.4044 -1.1475 -1.1475 -1.0257 -1.0257 0.4325 0.4325 0.7038 0.7038 0.7734 0.7734 0.8497 0.8497 1.1253 1.1253 1.2566 1.2566 1.3751 1.3751 1.5483 1.5483 1.6008 1.6008 1.7390 1.7390 1.8484 1.8484 1.9986 1.9986 2.1695 2.1695 2.2586 2.2586 2.3158 2.3158 2.4158 2.4158 2.5705 2.5705 2.6210 2.6210 2.8403 2.8403 2.9390 2.9390 3.2337 3.2337 3.3915 3.3915 4.9175 4.9175 5.8405 5.8405 6.0130 6.0130 7.5753 7.5753 7.7033 7.7033 7.9689 7.9689 8.2258 8.2258 8.5595 8.5595 8.6291 8.6291 8.8428 8.8429 8.9675 8.9675 9.1021 9.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5227 ( 47826 PWs) bands (ev): -18.6061 -18.6061 -15.8897 -15.8897 -15.8894 -15.8894 -8.8682 -8.8678 -8.6258 -8.6258 -8.5827 -8.5820 -8.5125 -8.5122 -8.3495 -8.3482 -8.3154 -8.3152 -8.2159 -8.2129 -8.1987 -8.1984 -6.2881 -6.2880 -4.6951 -4.6933 -4.6785 -4.6780 -3.9752 -3.9664 -3.9449 -3.9405 -3.9225 -3.9159 -3.8697 -3.8694 -3.7649 -3.7645 -3.7504 -3.7501 -3.3034 -3.2998 -3.2819 -3.2792 -3.2635 -3.2600 -3.2413 -3.2402 -2.4290 -2.4170 -2.4042 -2.3671 -2.3232 -2.3216 -2.2728 -2.2643 -2.1982 -2.1915 -2.1596 -2.1489 -2.1311 -2.1234 -1.9925 -1.9914 -1.9748 -1.9714 -1.3981 -1.3981 -1.3493 -1.3425 -1.0782 -1.0753 -0.9047 -0.8895 0.3982 0.4004 0.6471 0.6594 0.7272 0.7754 0.9184 1.0008 1.0626 1.1119 1.2291 1.2937 1.4032 1.4268 1.4962 1.5820 1.6166 1.6178 1.7700 1.7987 1.8770 1.8824 1.9547 1.9751 2.0164 2.0460 2.0768 2.1984 2.2662 2.2860 2.3335 2.3336 2.4774 2.5184 2.5640 2.5851 2.7115 2.7429 2.8128 2.8415 2.9865 3.0007 3.2664 3.2836 5.4863 5.5044 5.9435 5.9866 6.1019 6.1223 7.8619 7.8717 8.0695 8.0915 8.1832 8.1874 8.2896 8.2978 8.4272 8.4737 8.6060 8.7091 8.8052 8.8077 8.9175 8.9321 9.0519 9.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5427-0.1664 ( 47850 PWs) bands (ev): -18.6060 -18.6060 -15.8900 -15.8900 -15.8890 -15.8890 -8.8114 -8.8084 -8.6493 -8.6469 -8.6056 -8.6029 -8.5594 -8.5572 -8.3761 -8.3753 -8.2650 -8.2644 -8.2165 -8.2159 -8.1954 -8.1939 -6.2838 -6.2831 -4.6957 -4.6945 -4.6754 -4.6729 -3.9781 -3.9704 -3.9492 -3.9365 -3.9076 -3.8906 -3.8689 -3.8528 -3.8111 -3.8024 -3.7406 -3.7364 -3.3190 -3.3150 -3.2770 -3.2743 -3.2647 -3.2565 -3.2225 -3.2183 -2.4193 -2.3998 -2.3754 -2.3694 -2.3485 -2.3205 -2.2703 -2.2444 -2.2193 -2.1904 -2.1666 -2.1509 -2.1346 -2.1083 -2.0964 -2.0747 -1.9560 -1.9384 -1.4131 -1.4080 -1.2734 -1.2036 -1.1336 -1.0651 -0.9692 -0.9565 0.4031 0.4103 0.6019 0.6717 0.7492 0.8057 0.8745 0.9281 1.0472 1.0739 1.2945 1.3119 1.4636 1.5219 1.5557 1.6020 1.6333 1.6948 1.7464 1.7817 1.8384 1.8753 1.9378 1.9712 2.0007 2.0571 2.1475 2.2203 2.2547 2.3077 2.3881 2.4374 2.4677 2.5165 2.5997 2.6187 2.7089 2.7364 2.7958 2.8360 2.9037 2.9170 3.1846 3.2147 5.6221 5.6597 5.8984 5.9594 6.0409 6.1167 7.7724 7.8843 7.9203 7.9845 8.1525 8.2500 8.3207 8.4035 8.4544 8.5112 8.7013 8.7362 8.7872 8.8477 8.9047 8.9326 9.0297 9.0629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5427 0.3563 ( 47861 PWs) bands (ev): -18.6060 -18.6060 -15.8899 -15.8899 -15.8889 -15.8889 -8.7992 -8.7965 -8.6432 -8.6409 -8.6075 -8.6032 -8.5482 -8.5453 -8.4195 -8.4192 -8.2738 -8.2732 -8.2285 -8.2282 -8.1654 -8.1650 -6.2766 -6.2759 -4.6944 -4.6926 -4.6721 -4.6700 -3.9753 -3.9698 -3.9518 -3.9354 -3.9081 -3.9036 -3.8691 -3.8595 -3.8111 -3.8028 -3.7464 -3.7383 -3.3158 -3.3112 -3.2690 -3.2652 -3.2608 -3.2524 -3.2210 -3.2190 -2.4171 -2.4007 -2.3813 -2.3768 -2.3510 -2.3430 -2.2737 -2.2552 -2.2286 -2.1982 -2.1689 -2.1487 -2.1403 -2.1155 -2.1051 -2.0735 -1.9620 -1.9397 -1.4361 -1.4208 -1.3091 -1.2490 -1.1921 -1.1271 -0.9695 -0.9449 0.4310 0.4349 0.6565 0.7009 0.7610 0.8043 0.9337 0.9543 1.0303 1.1325 1.3651 1.4328 1.4466 1.5114 1.5548 1.6137 1.6504 1.7132 1.7792 1.8165 1.8412 1.9226 2.0065 2.0643 2.0906 2.1111 2.1503 2.2203 2.3159 2.3566 2.4220 2.4729 2.5445 2.5715 2.6415 2.7035 2.7640 2.7900 2.8476 2.8624 2.9573 3.0065 3.0587 3.0808 5.3431 5.4037 5.5975 5.6583 5.7662 5.8017 7.6118 7.6382 7.7197 7.7442 7.8455 7.8815 8.1478 8.1755 8.3703 8.3857 8.4754 8.4824 8.5827 8.6583 8.7228 8.7689 8.8551 8.9065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5427-0.6891 ( 47856 PWs) bands (ev): -18.6060 -18.6060 -15.8899 -15.8899 -15.8889 -15.8889 -8.7775 -8.7739 -8.6339 -8.6310 -8.6178 -8.6157 -8.5543 -8.5522 -8.4002 -8.3976 -8.2869 -8.2864 -8.2316 -8.2304 -8.1969 -8.1954 -6.2768 -6.2756 -4.6919 -4.6883 -4.6734 -4.6678 -3.9815 -3.9663 -3.9530 -3.9347 -3.9096 -3.9022 -3.8727 -3.8585 -3.8096 -3.8027 -3.7458 -3.7363 -3.3138 -3.3023 -3.2688 -3.2606 -3.2543 -3.2482 -3.2235 -3.2189 -2.4219 -2.4178 -2.3950 -2.3659 -2.3369 -2.3246 -2.2872 -2.2554 -2.2351 -2.1890 -2.1665 -2.1479 -2.1375 -2.1169 -2.1028 -2.0671 -1.9578 -1.9405 -1.4200 -1.4071 -1.2926 -1.2225 -1.1352 -1.0625 -0.8578 -0.8346 0.4030 0.4104 0.6712 0.7019 0.7651 0.8145 0.9228 0.9855 1.0680 1.1671 1.2398 1.3349 1.4070 1.4441 1.5369 1.5784 1.6507 1.6720 1.7554 1.8040 1.8457 1.8708 1.9431 1.9845 2.0058 2.0374 2.1282 2.1631 2.2517 2.3045 2.4132 2.4525 2.4896 2.5514 2.6249 2.6526 2.6834 2.7239 2.7572 2.8036 2.8141 2.9016 3.0574 3.0622 5.6111 5.6799 5.8871 5.9686 6.0378 6.1395 7.6416 7.6714 7.7373 7.8077 8.0293 8.1855 8.2476 8.3514 8.5740 8.6513 8.7460 8.7935 8.8135 8.8695 8.9274 8.9392 9.0202 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.4283-0.1664 ( 47850 PWs) bands (ev): -18.6060 -18.6060 -15.8900 -15.8900 -15.8890 -15.8890 -8.8114 -8.8084 -8.6493 -8.6469 -8.6056 -8.6030 -8.5594 -8.5572 -8.3761 -8.3753 -8.2650 -8.2644 -8.2165 -8.2159 -8.1954 -8.1939 -6.2838 -6.2831 -4.6957 -4.6945 -4.6754 -4.6729 -3.9781 -3.9704 -3.9492 -3.9365 -3.9076 -3.8906 -3.8689 -3.8528 -3.8111 -3.8024 -3.7406 -3.7364 -3.3190 -3.3150 -3.2770 -3.2743 -3.2647 -3.2565 -3.2225 -3.2183 -2.4193 -2.3998 -2.3754 -2.3694 -2.3485 -2.3205 -2.2703 -2.2444 -2.2193 -2.1904 -2.1666 -2.1509 -2.1346 -2.1083 -2.0964 -2.0747 -1.9560 -1.9384 -1.4131 -1.4080 -1.2734 -1.2036 -1.1336 -1.0651 -0.9692 -0.9565 0.4031 0.4103 0.6019 0.6717 0.7492 0.8057 0.8745 0.9281 1.0472 1.0739 1.2945 1.3119 1.4636 1.5220 1.5557 1.6020 1.6333 1.6948 1.7464 1.7817 1.8384 1.8753 1.9378 1.9712 2.0007 2.0571 2.1475 2.2203 2.2547 2.3077 2.3881 2.4374 2.4677 2.5165 2.5997 2.6187 2.7089 2.7364 2.7957 2.8360 2.9037 2.9170 3.1846 3.2147 5.6221 5.6597 5.8984 5.9594 6.0409 6.1167 7.7724 7.8843 7.9203 7.9845 8.1525 8.2501 8.3207 8.4035 8.4544 8.5112 8.7013 8.7362 8.7872 8.8477 8.9047 8.9326 9.0297 9.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4283 0.3563 ( 47861 PWs) bands (ev): -18.6060 -18.6060 -15.8899 -15.8899 -15.8889 -15.8889 -8.7992 -8.7965 -8.6432 -8.6409 -8.6075 -8.6032 -8.5482 -8.5453 -8.4195 -8.4192 -8.2738 -8.2732 -8.2285 -8.2282 -8.1654 -8.1650 -6.2766 -6.2759 -4.6944 -4.6926 -4.6721 -4.6700 -3.9753 -3.9698 -3.9518 -3.9354 -3.9081 -3.9036 -3.8691 -3.8595 -3.8111 -3.8028 -3.7464 -3.7383 -3.3158 -3.3112 -3.2690 -3.2652 -3.2608 -3.2524 -3.2210 -3.2190 -2.4171 -2.4007 -2.3813 -2.3768 -2.3510 -2.3430 -2.2737 -2.2552 -2.2286 -2.1982 -2.1689 -2.1487 -2.1403 -2.1155 -2.1051 -2.0735 -1.9620 -1.9397 -1.4361 -1.4208 -1.3091 -1.2490 -1.1921 -1.1271 -0.9695 -0.9449 0.4310 0.4349 0.6565 0.7009 0.7610 0.8043 0.9337 0.9543 1.0303 1.1325 1.3651 1.4328 1.4466 1.5114 1.5548 1.6137 1.6504 1.7132 1.7792 1.8165 1.8412 1.9226 2.0065 2.0643 2.0906 2.1111 2.1503 2.2203 2.3159 2.3566 2.4220 2.4729 2.5445 2.5715 2.6415 2.7035 2.7640 2.7900 2.8476 2.8624 2.9573 3.0065 3.0587 3.0808 5.3431 5.4037 5.5975 5.6583 5.7662 5.8017 7.6118 7.6382 7.7197 7.7442 7.8455 7.8815 8.1478 8.1755 8.3703 8.3857 8.4754 8.4824 8.5827 8.6583 8.7228 8.7689 8.8551 8.9065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4283-0.6891 ( 47856 PWs) bands (ev): -18.6060 -18.6060 -15.8899 -15.8899 -15.8889 -15.8889 -8.7775 -8.7739 -8.6339 -8.6310 -8.6178 -8.6158 -8.5543 -8.5522 -8.4002 -8.3976 -8.2869 -8.2864 -8.2316 -8.2304 -8.1969 -8.1954 -6.2768 -6.2756 -4.6919 -4.6883 -4.6734 -4.6678 -3.9815 -3.9663 -3.9530 -3.9347 -3.9096 -3.9022 -3.8727 -3.8585 -3.8096 -3.8027 -3.7458 -3.7363 -3.3138 -3.3023 -3.2688 -3.2606 -3.2543 -3.2482 -3.2235 -3.2189 -2.4219 -2.4178 -2.3950 -2.3659 -2.3369 -2.3246 -2.2872 -2.2554 -2.2351 -2.1890 -2.1665 -2.1479 -2.1375 -2.1169 -2.1028 -2.0671 -1.9578 -1.9405 -1.4200 -1.4071 -1.2926 -1.2225 -1.1352 -1.0625 -0.8578 -0.8346 0.4030 0.4104 0.6712 0.7019 0.7651 0.8145 0.9228 0.9855 1.0680 1.1671 1.2398 1.3349 1.4070 1.4441 1.5369 1.5784 1.6507 1.6720 1.7554 1.8040 1.8457 1.8708 1.9431 1.9845 2.0058 2.0374 2.1282 2.1631 2.2517 2.3045 2.4132 2.4525 2.4896 2.5514 2.6249 2.6526 2.6834 2.7239 2.7572 2.8036 2.8141 2.9016 3.0574 3.0622 5.6111 5.6799 5.8871 5.9686 6.0378 6.1395 7.6416 7.6714 7.7373 7.8077 8.0293 8.1855 8.2476 8.3514 8.5740 8.6513 8.7460 8.7935 8.8135 8.8695 8.9274 8.9392 9.0202 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.9710-0.3328 ( 47917 PWs) bands (ev): -18.6060 -18.6060 -15.8903 -15.8903 -15.8887 -15.8887 -8.7678 -8.7645 -8.7260 -8.7253 -8.6101 -8.6074 -8.5243 -8.5228 -8.3694 -8.3685 -8.2480 -8.2480 -8.2410 -8.2406 -8.1903 -8.1893 -6.2838 -6.2831 -4.6982 -4.6965 -4.6729 -4.6716 -3.9748 -3.9650 -3.9590 -3.9343 -3.9112 -3.8825 -3.8721 -3.8609 -3.8159 -3.8090 -3.7310 -3.7278 -3.3216 -3.3166 -3.2801 -3.2766 -3.2619 -3.2564 -3.2232 -3.2108 -2.4268 -2.4074 -2.3711 -2.3619 -2.3342 -2.3282 -2.2690 -2.2588 -2.2133 -2.1901 -2.1709 -2.1471 -2.1356 -2.1203 -2.0774 -2.0627 -1.9439 -1.9341 -1.4268 -1.4189 -1.3037 -1.2506 -1.1017 -1.0339 -0.9916 -0.9404 0.4001 0.4079 0.6426 0.6589 0.7120 0.7344 0.8883 0.8904 1.1440 1.1932 1.2583 1.3129 1.4581 1.5128 1.6036 1.6237 1.6508 1.6532 1.7088 1.7680 1.8262 1.8302 1.9632 2.0074 2.0138 2.0822 2.1591 2.1737 2.2309 2.3317 2.4025 2.4122 2.4797 2.4947 2.5738 2.6002 2.6886 2.6897 2.8065 2.8415 2.9944 3.0124 3.1341 3.1419 5.6085 5.6814 5.8832 5.9254 6.1131 6.1822 7.6769 7.7731 7.9444 8.0803 8.1286 8.2089 8.2771 8.3442 8.4553 8.4581 8.6876 8.7085 8.8963 8.9015 8.9470 8.9590 9.0032 9.0754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9710 0.1898 ( 47840 PWs) bands (ev): -18.6060 -18.6060 -15.8902 -15.8902 -15.8886 -15.8886 -8.7395 -8.7358 -8.6924 -8.6914 -8.6277 -8.6255 -8.5281 -8.5266 -8.3923 -8.3896 -8.2817 -8.2817 -8.2538 -8.2525 -8.1820 -8.1805 -6.2768 -6.2756 -4.6947 -4.6893 -4.6698 -4.6684 -3.9807 -3.9617 -3.9520 -3.9415 -3.9204 -3.8831 -3.8745 -3.8689 -3.8126 -3.8124 -3.7358 -3.7274 -3.3144 -3.3091 -3.2686 -3.2642 -3.2515 -3.2504 -3.2232 -3.2107 -2.4258 -2.4169 -2.3930 -2.3622 -2.3344 -2.3288 -2.2824 -2.2732 -2.2163 -2.2026 -2.1598 -2.1539 -2.1433 -2.1215 -2.0828 -2.0554 -1.9466 -1.9367 -1.4353 -1.4155 -1.3355 -1.2850 -1.0245 -0.9770 -0.9311 -0.8669 0.4049 0.4128 0.6516 0.6702 0.7204 0.8090 0.9093 0.9324 1.1539 1.1662 1.2935 1.3466 1.4687 1.4703 1.5324 1.5725 1.6239 1.6935 1.7282 1.7638 1.8747 1.8837 1.9372 1.9776 2.0525 2.0756 2.0977 2.1717 2.2492 2.2631 2.4239 2.4285 2.5211 2.5765 2.6249 2.6284 2.6979 2.7185 2.8101 2.8162 2.8712 2.9285 2.9401 2.9651 5.7199 5.7472 5.8271 5.9270 6.0430 6.0850 7.7736 7.7983 7.8808 7.8871 7.9628 8.0035 8.1120 8.1524 8.3405 8.3680 8.8287 8.8389 8.8667 8.8872 8.9502 8.9772 9.0406 9.0547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9710-0.8555 ( 47808 PWs) bands (ev): -18.6060 -18.6060 -15.8902 -15.8902 -15.8886 -15.8886 -8.7629 -8.7599 -8.7046 -8.7045 -8.6128 -8.6102 -8.5201 -8.5189 -8.4144 -8.4142 -8.2600 -8.2598 -8.2468 -8.2460 -8.1606 -8.1604 -6.2766 -6.2760 -4.6954 -4.6951 -4.6707 -4.6684 -3.9733 -3.9691 -3.9504 -3.9357 -3.9205 -3.8888 -3.8757 -3.8672 -3.8142 -3.8104 -3.7321 -3.7304 -3.3194 -3.3098 -3.2771 -3.2719 -3.2546 -3.2514 -3.2199 -3.2116 -2.4300 -2.3993 -2.3839 -2.3802 -2.3360 -2.3342 -2.2789 -2.2643 -2.2151 -2.2091 -2.1671 -2.1549 -2.1330 -2.1328 -2.0802 -2.0587 -1.9496 -1.9401 -1.4769 -1.4492 -1.3256 -1.2919 -1.1436 -1.0701 -0.9987 -0.9658 0.4381 0.4383 0.6725 0.7017 0.8218 0.8317 0.9453 0.9549 1.1312 1.2221 1.2704 1.3103 1.4752 1.5202 1.5643 1.5977 1.6173 1.6768 1.7662 1.7929 1.8280 1.9323 2.0031 2.0222 2.1117 2.1214 2.2298 2.2533 2.3306 2.3357 2.4041 2.4126 2.5191 2.5288 2.6562 2.6837 2.7213 2.7538 2.8076 2.8836 2.9852 3.0360 3.1091 3.1180 5.4536 5.4803 5.5854 5.6644 5.7294 5.7772 7.5837 7.5946 7.6624 7.6833 7.8591 7.8669 8.1911 8.1975 8.2475 8.2573 8.5613 8.5744 8.6795 8.6960 8.7818 8.8161 8.8555 8.8658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1144 0.0000 ( 47822 PWs) bands (ev): -18.6061 -18.6061 -15.8905 -15.8905 -15.8888 -15.8888 -8.8655 -8.8644 -8.7376 -8.7356 -8.5498 -8.5459 -8.4997 -8.4967 -8.3655 -8.3652 -8.2626 -8.2621 -8.2045 -8.2039 -8.1541 -8.1535 -6.2951 -6.2951 -4.7051 -4.7039 -4.6814 -4.6798 -3.9676 -3.9528 -3.9447 -3.9395 -3.9375 -3.9083 -3.8788 -3.8550 -3.7918 -3.7822 -3.7217 -3.7188 -3.3238 -3.3199 -3.2912 -3.2902 -3.2829 -3.2760 -3.2382 -3.2308 -2.4249 -2.4158 -2.3631 -2.3572 -2.3249 -2.3160 -2.2887 -2.2594 -2.2069 -2.1891 -2.1558 -2.1473 -2.1192 -2.1063 -2.0196 -1.9964 -1.9511 -1.9110 -1.4989 -1.4622 -1.3936 -1.3878 -1.1551 -1.1132 -1.0477 -1.0154 0.4323 0.4363 0.6008 0.6528 0.7330 0.7763 0.7883 0.8648 0.9477 1.1177 1.3053 1.3363 1.4182 1.5113 1.5416 1.5915 1.6479 1.7389 1.7810 1.8111 1.8555 1.9026 2.0109 2.0672 2.1080 2.1257 2.1943 2.2211 2.3028 2.3605 2.3985 2.4220 2.5225 2.5881 2.7155 2.7440 2.8118 2.8752 2.9326 3.0140 3.0727 3.1025 3.2134 3.2419 5.1207 5.2019 5.5762 5.6793 6.0567 6.0890 7.3456 7.3625 7.8075 7.8406 8.0891 8.1828 8.2376 8.2910 8.3761 8.4701 8.5388 8.6458 8.8085 8.8536 8.8811 8.9057 8.9686 8.9771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1144 0.5227 ( 47808 PWs) bands (ev): -18.6061 -18.6061 -15.8904 -15.8904 -15.8887 -15.8887 -8.8366 -8.8351 -8.7143 -8.7115 -8.5476 -8.5438 -8.4969 -8.4940 -8.3477 -8.3458 -8.3051 -8.3047 -8.2499 -8.2477 -8.1751 -8.1742 -6.2881 -6.2880 -4.6990 -4.6955 -4.6772 -4.6743 -3.9725 -3.9599 -3.9484 -3.9383 -3.9355 -3.9097 -3.8844 -3.8606 -3.7963 -3.7832 -3.7224 -3.7182 -3.3146 -3.3060 -3.2783 -3.2766 -3.2682 -3.2638 -3.2350 -3.2306 -2.4375 -2.4332 -2.3785 -2.3482 -2.3393 -2.3199 -2.2895 -2.2654 -2.2036 -2.1770 -2.1626 -2.1564 -2.1303 -2.1169 -2.0151 -1.9968 -1.9540 -1.9074 -1.4569 -1.4219 -1.3594 -1.3358 -1.0763 -1.0447 -0.9127 -0.8937 0.4015 0.4146 0.5861 0.6657 0.7100 0.7508 0.8508 0.9163 1.0275 1.1078 1.3203 1.3827 1.4138 1.5149 1.5439 1.5907 1.6340 1.6904 1.7168 1.7896 1.8478 1.8712 1.9367 1.9901 2.0371 2.1062 2.1270 2.2117 2.2575 2.2921 2.3709 2.4122 2.4700 2.4997 2.5446 2.6393 2.6715 2.7273 2.8116 2.8583 2.9404 2.9624 3.1405 3.1576 5.6307 5.7369 5.8485 5.9811 5.9980 6.0601 7.7616 7.8553 7.9512 7.9859 8.1379 8.1967 8.3982 8.4053 8.5030 8.5771 8.6296 8.6575 8.7391 8.7502 8.8270 8.8582 9.0361 9.0838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1144-0.5227 ( 47808 PWs) bands (ev): -18.6061 -18.6061 -15.8904 -15.8904 -15.8887 -15.8887 -8.8366 -8.8351 -8.7143 -8.7115 -8.5476 -8.5438 -8.4969 -8.4940 -8.3477 -8.3458 -8.3051 -8.3047 -8.2499 -8.2477 -8.1751 -8.1742 -6.2881 -6.2880 -4.6990 -4.6955 -4.6772 -4.6743 -3.9725 -3.9599 -3.9484 -3.9383 -3.9355 -3.9097 -3.8844 -3.8606 -3.7963 -3.7832 -3.7224 -3.7182 -3.3146 -3.3060 -3.2783 -3.2766 -3.2682 -3.2638 -3.2350 -3.2306 -2.4375 -2.4332 -2.3785 -2.3482 -2.3393 -2.3199 -2.2895 -2.2654 -2.2036 -2.1770 -2.1627 -2.1563 -2.1303 -2.1169 -2.0151 -1.9968 -1.9540 -1.9074 -1.4569 -1.4219 -1.3594 -1.3358 -1.0763 -1.0447 -0.9127 -0.8937 0.4015 0.4146 0.5861 0.6657 0.7100 0.7508 0.8508 0.9163 1.0275 1.1078 1.3203 1.3827 1.4138 1.5149 1.5439 1.5908 1.6340 1.6904 1.7168 1.7896 1.8478 1.8712 1.9367 1.9901 2.0371 2.1062 2.1270 2.2117 2.2575 2.2921 2.3709 2.4122 2.4700 2.4997 2.5446 2.6393 2.6715 2.7273 2.8116 2.8583 2.9404 2.9624 3.1405 3.1576 5.6307 5.7369 5.8485 5.9811 5.9980 6.0601 7.7616 7.8553 7.9512 7.9859 8.1379 8.1967 8.3982 8.4053 8.5030 8.5771 8.6296 8.6575 8.7391 8.7502 8.8270 8.8582 9.0361 9.0838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9239 ev ! total energy = -680.38834128 Ry Harris-Foulkes estimate = -680.38834128 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.50102149 Ry hartree contribution = 155.08186987 Ry xc contribution = -244.11559593 Ry ewald contribution = -396.85359373 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2Hg3H2I8O.save init_run : 25.40s CPU 18.42s WALL ( 1 calls) electrons : 935.76s CPU 680.79s WALL ( 1 calls) Called by init_run: wfcinit : 20.16s CPU 14.24s WALL ( 1 calls) potinit : 1.04s CPU 0.84s WALL ( 1 calls) Called by electrons: c_bands : 707.47s CPU 561.00s WALL ( 12 calls) sum_band : 211.32s CPU 108.71s WALL ( 12 calls) v_of_rho : 1.47s CPU 0.75s WALL ( 12 calls) v_h : 0.36s CPU 0.18s WALL ( 12 calls) v_xc : 1.11s CPU 0.57s WALL ( 12 calls) newd : 14.98s CPU 9.89s WALL ( 12 calls) mix_rho : 0.78s CPU 0.41s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.85s CPU 1.49s WALL ( 350 calls) cegterg : 667.47s CPU 540.34s WALL ( 168 calls) Called by sum_band: sum_band:bec : 7.63s CPU 3.85s WALL ( 168 calls) addusdens : 7.56s CPU 4.86s WALL ( 12 calls) Called by *egterg: h_psi : 543.99s CPU 414.58s WALL ( 843 calls) s_psi : 17.46s CPU 17.33s WALL ( 843 calls) g_psi : 0.47s CPU 0.44s WALL ( 661 calls) cdiaghg : 70.80s CPU 70.91s WALL ( 815 calls) cegterg:over : 18.91s CPU 18.80s WALL ( 661 calls) cegterg:upda : 15.59s CPU 15.70s WALL ( 661 calls) cegterg:last : 4.77s CPU 4.79s WALL ( 168 calls) cdiaghg:chol : 2.60s CPU 2.70s WALL ( 815 calls) cdiaghg:inve : 2.17s CPU 2.18s WALL ( 815 calls) cdiaghg:para : 6.37s CPU 6.25s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 503.16s CPU 374.00s WALL ( 843 calls) h_psi:vnl : 39.52s CPU 39.50s WALL ( 843 calls) add_vuspsi : 19.62s CPU 19.70s WALL ( 843 calls) General routines calbec : 38.94s CPU 29.47s WALL ( 1011 calls) fft : 4.15s CPU 2.18s WALL ( 366 calls) ffts : 0.92s CPU 0.47s WALL ( 96 calls) fftw : 642.86s CPU 439.16s WALL ( 327912 calls) interpolate : 1.86s CPU 0.98s WALL ( 96 calls) Parallel routines fft_scatter : 365.00s CPU 294.41s WALL ( 328374 calls) PWSCF : 16m32.30s CPU 12m14.83s WALL This run was terminated on: 3:24:40 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=