Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:37:14 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 18 5 2886 866 136 Max 41 19 7 2903 891 148 Sum 1285 583 169 92483 28097 4443 bravais-lattice index = 14 lattice parameter (alat) = 6.7482 a.u. unit-cell volume = 645.9154 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.748212 celldm(2)= 1.000000 celldm(3)= 2.427051 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 2.427051 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.412023 ) PseudoPot. # 1 for Hg read from file: /home/autes/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: /home/autes/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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8090171 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8090171 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8090171 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8090171 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1373409), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1373409), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1373409), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1373409), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1373409), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1373409), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1373409), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1373409), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1373409), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1373409), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1373409), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1373409), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1373409), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1373409), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1373409), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 92483 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 28097 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 226, 64) NL pseudopotentials 0.25 Mb ( 113, 144) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2890) G-vector shells 0.01 Mb ( 1289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 226, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.28 Mb ( 144, 2, 64) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 53.99976, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 64.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 7.9 secs total energy = -395.46176619 Ry Harris-Foulkes estimate = -396.18770444 Ry estimated scf accuracy < 1.62548640 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -395.86430256 Ry Harris-Foulkes estimate = -395.87871192 Ry estimated scf accuracy < 0.06276348 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 5.0 total cpu time spent up to now is 19.6 secs total energy = -395.90981613 Ry Harris-Foulkes estimate = -395.91501360 Ry estimated scf accuracy < 0.02154978 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.0 secs total energy = -395.90898882 Ry Harris-Foulkes estimate = -395.91024022 Ry estimated scf accuracy < 0.00459740 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-06, avg # of iterations = 5.3 total cpu time spent up to now is 28.4 secs total energy = -395.90984403 Ry Harris-Foulkes estimate = -395.90987141 Ry estimated scf accuracy < 0.00015408 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 4.3 total cpu time spent up to now is 35.5 secs total energy = -395.91007199 Ry Harris-Foulkes estimate = -395.91005865 Ry estimated scf accuracy < 0.00017677 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 38.9 secs total energy = -395.91103199 Ry Harris-Foulkes estimate = -395.91007503 Ry estimated scf accuracy < 0.00020823 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 5.0 total cpu time spent up to now is 46.4 secs total energy = -395.90955175 Ry Harris-Foulkes estimate = -395.91157155 Ry estimated scf accuracy < 0.00376206 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 5.0 total cpu time spent up to now is 54.1 secs total energy = -395.91000024 Ry Harris-Foulkes estimate = -395.91003729 Ry estimated scf accuracy < 0.00012058 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 57.4 secs total energy = -395.90998655 Ry Harris-Foulkes estimate = -395.91000378 Ry estimated scf accuracy < 0.00005023 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.6 total cpu time spent up to now is 62.2 secs total energy = -395.90999998 Ry Harris-Foulkes estimate = -395.90999470 Ry estimated scf accuracy < 0.00001003 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 4.2 total cpu time spent up to now is 68.8 secs total energy = -395.90999725 Ry Harris-Foulkes estimate = -395.91000508 Ry estimated scf accuracy < 0.00001441 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.5 total cpu time spent up to now is 73.0 secs total energy = -395.90999808 Ry Harris-Foulkes estimate = -395.90999875 Ry estimated scf accuracy < 0.00000100 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 79.9 secs total energy = -395.90999930 Ry Harris-Foulkes estimate = -395.90999937 Ry estimated scf accuracy < 0.00000042 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 83.3 secs total energy = -395.90999924 Ry Harris-Foulkes estimate = -395.90999930 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 86.7 secs total energy = -395.90999914 Ry Harris-Foulkes estimate = -395.90999924 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 4.0 total cpu time spent up to now is 92.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3545 PWs) bands (ev): -9.3104 -9.3104 -8.6002 -8.6002 -8.5998 -8.5998 1.0487 1.0487 1.2062 1.2062 1.6508 1.6508 1.8998 1.8998 2.1706 2.1706 2.1819 2.1819 2.3465 2.3465 2.4583 2.4583 3.4882 3.4882 3.5334 3.5334 3.6824 3.6824 3.7265 3.7265 4.0923 4.0923 4.1765 4.1765 4.3626 4.3626 5.2205 5.2205 5.3149 5.3149 6.3287 6.3287 6.5801 6.5801 6.8614 6.8614 6.8676 6.8676 8.1735 8.1735 8.4668 8.4668 8.4704 8.4704 10.1672 10.1672 12.1376 12.1376 12.1702 12.1702 15.7487 15.7487 15.8079 15.8079 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 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 0.1373 ( 3552 PWs) bands (ev): -9.2091 -9.2089 -8.9382 -8.9378 -8.3579 -8.3577 0.6891 0.7242 1.3283 1.4686 1.7249 1.8266 1.9231 1.9756 2.0406 2.1234 2.1738 2.2042 2.2314 2.2778 2.8841 3.0104 3.3861 3.4908 3.5427 3.5547 3.5666 3.6423 3.6775 3.7206 4.0608 4.0922 4.1324 4.2670 4.3009 4.3390 4.8967 5.0173 5.3223 5.3327 5.6362 5.6523 6.9842 6.9885 7.0556 7.0568 7.2313 7.2612 8.0918 8.1448 8.2917 8.3221 8.5657 8.5917 10.3979 10.4879 11.2000 11.2748 12.6175 12.6237 14.6777 14.7009 17.6486 17.7876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3539 PWs) bands (ev): -9.2639 -9.2639 -8.5956 -8.5927 -8.5833 -8.5804 1.0132 1.0769 1.2083 1.2245 1.7014 1.7330 1.9239 1.9735 2.1706 2.1781 2.1998 2.2276 2.3616 2.3809 2.4391 2.5780 3.4565 3.4918 3.5292 3.5622 3.6996 3.7080 3.7442 3.7452 4.0521 4.0660 4.1344 4.1985 4.3567 4.3708 5.1460 5.2238 5.3333 5.3429 5.9442 5.9937 6.4095 6.4266 6.8968 6.9086 7.4313 7.4411 8.0210 8.0930 8.2949 8.2991 8.3886 8.4498 10.1740 10.2010 12.4416 12.4671 12.5090 12.5321 15.6754 15.7170 15.8357 15.8605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1373 ( 3527 PWs) bands (ev): -9.1667 -9.1665 -8.9092 -8.9087 -8.3596 -8.3594 0.7293 0.7711 1.3520 1.5177 1.7099 1.8639 1.9560 2.0061 2.0840 2.1485 2.1885 2.2266 2.2436 2.2936 2.8640 3.0213 3.3730 3.4635 3.5342 3.5500 3.5924 3.6279 3.7070 3.7244 4.0549 4.0657 4.1287 4.2424 4.3353 4.3456 4.8828 4.9798 5.3336 5.3818 5.7013 5.7305 6.7544 6.8362 6.9457 6.9796 7.3964 7.4304 7.9433 8.0314 8.2163 8.2454 8.5110 8.5679 10.5192 10.5867 11.4599 11.5188 13.1635 13.1687 14.5819 14.6106 17.2786 17.4555 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 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 ( 3523 PWs) bands (ev): -9.1522 -9.1520 -8.5800 -8.5759 -8.5390 -8.5349 1.0114 1.0694 1.2252 1.2582 1.8212 1.8686 1.9713 1.9934 2.1642 2.1796 2.2524 2.2644 2.3912 2.4146 2.5283 2.7551 3.4469 3.5028 3.5430 3.6032 3.7235 3.7708 3.8617 3.8666 4.0292 4.0788 4.1465 4.2181 4.3849 4.4127 5.0459 5.1285 5.3710 5.4255 5.7151 5.8074 6.5474 6.5926 6.8674 6.8707 7.2031 7.2585 7.7223 7.8477 8.1566 8.2483 8.4817 8.4885 10.7112 10.7205 12.7825 12.8313 13.0404 13.0949 15.3264 15.3901 15.7945 15.8881 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 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 0.1373 ( 3520 PWs) bands (ev): -9.0655 -9.0651 -8.8393 -8.8385 -8.3600 -8.3596 0.7965 0.8484 1.3749 1.6029 1.7222 1.9567 1.9863 2.0204 2.1200 2.1647 2.2158 2.2580 2.2932 2.3677 2.8294 3.0384 3.3309 3.4694 3.5682 3.5756 3.6093 3.6294 3.7943 3.8329 4.0637 4.1222 4.1367 4.2568 4.3354 4.4059 4.8923 4.9627 5.4909 5.5844 5.7975 5.8725 6.5159 6.6118 6.7541 6.8515 7.1981 7.2829 7.8028 7.8841 8.0469 8.0738 8.5271 8.5820 11.0648 11.1022 11.9842 12.0289 13.7842 13.8219 14.6305 14.6529 15.9649 16.1918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3513 PWs) bands (ev): -9.0435 -9.0432 -8.5576 -8.5546 -8.4923 -8.4895 1.0298 1.0558 1.2483 1.2687 1.7980 1.8477 1.9044 1.9534 2.1432 2.1611 2.3046 2.3493 2.3943 2.4029 2.7148 2.8192 3.4770 3.5215 3.6180 3.6642 3.8611 3.8974 4.0695 4.0837 4.1366 4.1586 4.2951 4.3523 4.4800 4.4971 5.1416 5.1919 5.2596 5.3101 5.8588 5.9014 6.2249 6.3139 6.6158 6.6592 7.1141 7.2062 7.7389 7.8524 8.1685 8.2549 8.3794 8.3959 11.6100 11.6382 12.5549 12.6070 13.2305 13.3094 14.2319 14.3094 14.9928 15.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1373 ( 3505 PWs) bands (ev): -8.9691 -8.9688 -8.7665 -8.7659 -8.3535 -8.3532 0.8225 0.8762 1.3530 1.5705 1.7507 1.9218 1.9737 2.0429 2.1596 2.1811 2.1891 2.2731 2.3684 2.4510 2.8446 3.0346 3.3939 3.5532 3.5939 3.6316 3.6937 3.7606 3.8801 3.9622 4.1545 4.1841 4.2071 4.3179 4.3851 4.4527 5.1584 5.1901 5.4822 5.6024 5.9762 6.0532 6.2620 6.3406 6.6353 6.7305 6.8981 7.0000 7.8596 7.8755 7.9847 8.0823 8.4217 8.5074 11.8801 11.9127 12.2138 12.2682 13.2375 13.3300 14.3985 14.4631 15.0673 15.2359 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 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 ( 3496 PWs) bands (ev): -9.0003 -9.0003 -8.5441 -8.5441 -8.4716 -8.4716 1.0482 1.0482 1.2639 1.2639 1.7609 1.7609 1.8898 1.8898 2.1347 2.1347 2.3315 2.3315 2.3865 2.3865 2.8652 2.8652 3.5056 3.5056 3.6814 3.6814 3.9372 3.9372 4.1733 4.1733 4.2431 4.2431 4.5525 4.5525 4.7383 4.7383 4.8089 4.8089 5.5056 5.5056 5.6965 5.6965 6.0162 6.0162 6.4781 6.4781 7.4481 7.4481 7.8518 7.8518 8.1895 8.1895 8.3135 8.3135 11.9378 11.9378 12.7328 12.7328 12.9069 12.9069 13.7943 13.7943 14.4474 14.4474 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 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 0.1373 ( 3512 PWs) bands (ev): -8.9323 -8.9319 -8.7344 -8.7338 -8.3482 -8.3481 0.8175 0.8676 1.3277 1.5015 1.7971 1.9203 1.9284 2.0119 2.1173 2.1464 2.1818 2.2458 2.5108 2.5953 2.8731 3.0572 3.4374 3.5419 3.5822 3.6352 3.8259 3.8537 3.9224 3.9659 4.2316 4.2544 4.3011 4.3726 4.4250 4.4619 5.1867 5.2035 5.5832 5.5980 5.9270 5.9629 6.0716 6.1408 6.6815 6.7289 7.1382 7.3033 7.6090 7.7366 8.0365 8.1073 8.3973 8.4812 11.9687 11.9807 12.3994 12.4513 13.0621 13.1258 13.8656 13.9168 14.5804 14.6328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3525 PWs) bands (ev): -9.1846 -9.1846 -8.5825 -8.5790 -8.5546 -8.5509 1.0128 1.0773 1.2142 1.2535 1.7925 1.8455 1.9855 2.0059 2.1723 2.1858 2.2332 2.2437 2.3941 2.3961 2.4845 2.7118 3.4140 3.4631 3.5664 3.5669 3.7250 3.7575 3.8160 3.8294 4.0335 4.0633 4.1309 4.2116 4.3777 4.3913 5.1055 5.1922 5.3181 5.3230 5.8006 5.8087 6.4644 6.4791 6.9491 6.9971 7.3048 7.3168 7.8430 7.9204 8.2444 8.2819 8.3523 8.4253 10.4902 10.4960 12.8151 12.8451 12.9004 12.9247 15.5945 15.6121 15.8371 15.8690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1373 ( 3522 PWs) bands (ev): -9.0957 -9.0955 -8.8579 -8.8574 -8.3616 -8.3613 0.7812 0.8332 1.3758 1.5892 1.7212 1.9172 2.0081 2.0199 2.1199 2.1627 2.2223 2.2436 2.2793 2.3509 2.8290 3.0176 3.3432 3.4093 3.5349 3.5603 3.5961 3.6737 3.7426 3.7807 4.0652 4.0873 4.1356 4.2404 4.3652 4.3819 4.9322 5.0280 5.3430 5.4312 5.7399 5.7576 6.6811 6.7675 6.8943 6.9793 7.3095 7.3724 7.8122 7.8821 7.9447 7.9890 8.5282 8.5928 10.8858 10.9304 11.8376 11.8820 13.7553 13.7727 14.6306 14.6819 16.3553 16.4625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3528 PWs) bands (ev): -9.0738 -9.0737 -8.5600 -8.5556 -8.5138 -8.5094 1.0305 1.0680 1.2218 1.2871 1.8431 1.9082 1.9811 2.0151 2.1757 2.1918 2.2753 2.3012 2.3915 2.4215 2.5906 2.7784 3.4092 3.4940 3.5632 3.6071 3.8027 3.8492 3.9434 3.9706 4.0871 4.1202 4.2627 4.2929 4.4374 4.4545 5.1247 5.1837 5.3083 5.3551 5.8144 5.8725 6.3818 6.4629 6.8318 6.9470 7.0792 7.1479 7.6526 7.7140 8.0436 8.0997 8.3587 8.4316 11.3441 11.3605 12.8761 12.9274 13.2058 13.2743 14.7957 14.8539 15.5408 15.7685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1373 ( 3517 PWs) bands (ev): -8.9957 -8.9953 -8.7878 -8.7869 -8.3584 -8.3579 0.8258 0.8831 1.3771 1.6320 1.7292 1.9468 2.0253 2.0712 2.1046 2.1841 2.2314 2.2859 2.3176 2.4353 2.8226 3.0303 3.3297 3.4545 3.5502 3.5709 3.6744 3.6946 3.8293 3.8704 4.1155 4.1765 4.2051 4.2836 4.4048 4.4652 5.0485 5.1148 5.4836 5.6263 5.8670 5.9094 6.3854 6.4836 6.7326 6.8434 7.1002 7.1775 7.7413 7.7804 7.9341 7.9891 8.3651 8.4187 11.6165 11.6462 12.2925 12.3352 13.6167 13.6893 14.8284 14.9041 15.4811 15.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3503 PWs) bands (ev): -8.9979 -8.9977 -8.5395 -8.5368 -8.4825 -8.4799 1.0481 1.0579 1.2261 1.3039 1.8028 1.8350 1.9396 1.9690 2.1610 2.1686 2.3112 2.3593 2.4049 2.4206 2.7545 2.8017 3.4390 3.5165 3.6151 3.6810 3.9161 3.9302 4.0699 4.0786 4.1805 4.2086 4.3893 4.4175 4.5527 4.5805 5.1705 5.2048 5.4004 5.4696 5.8169 5.8363 6.1823 6.2017 6.4055 6.4437 7.3469 7.4460 7.7258 7.7984 7.9587 8.0604 8.1999 8.3077 12.1986 12.2325 12.6921 12.7368 13.2586 13.3189 13.9342 13.9887 14.5886 14.6982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1373 ( 3513 PWs) bands (ev): -8.9284 -8.9280 -8.7363 -8.7356 -8.3517 -8.3513 0.8349 0.8906 1.3538 1.5731 1.7628 1.9318 1.9902 2.0433 2.1286 2.1878 2.2172 2.2935 2.4282 2.5175 2.8518 3.0306 3.3901 3.4985 3.5832 3.6096 3.7352 3.7844 3.8901 3.9140 4.1423 4.2285 4.3088 4.3669 4.4602 4.5089 5.3214 5.3839 5.4757 5.6139 5.9563 6.0981 6.1885 6.2994 6.5807 6.6134 7.0117 7.1644 7.5413 7.6320 7.9923 8.0541 8.2976 8.3882 12.2616 12.2971 12.6875 12.7644 13.0477 13.1215 14.0355 14.0942 14.7715 14.8616 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 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 ( 3505 PWs) bands (ev): -8.9955 -8.9954 -8.5312 -8.5258 -8.4972 -8.4919 1.0521 1.0653 1.2114 1.3217 1.8635 1.9268 2.0131 2.0229 2.1926 2.2163 2.3129 2.3295 2.4018 2.4740 2.6422 2.7410 3.3886 3.4769 3.5942 3.6269 3.8851 3.8870 3.9760 3.9911 4.1790 4.1967 4.3122 4.3535 4.4957 4.5009 5.3039 5.3044 5.4853 5.5096 5.8518 5.8637 6.1948 6.2103 6.7821 6.9183 6.9846 7.1238 7.5931 7.6707 7.6943 7.8196 8.2938 8.3897 12.3658 12.3747 12.9976 13.0035 13.3566 13.3992 14.1504 14.1510 15.2744 15.5210 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 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 0.1373 ( 3500 PWs) bands (ev): -8.9255 -8.9249 -8.7368 -8.7358 -8.3557 -8.3552 0.8478 0.9099 1.3843 1.6624 1.7494 1.9643 2.0164 2.0730 2.1033 2.1736 2.2533 2.3182 2.4252 2.5159 2.8354 3.0025 3.3472 3.4230 3.5243 3.5735 3.6754 3.7445 3.8214 3.8675 4.1694 4.2333 4.2746 4.3338 4.5360 4.5501 5.3296 5.3835 5.5608 5.6764 5.9362 6.0084 6.2901 6.3588 6.6296 6.8029 6.9078 7.0285 7.4894 7.5599 7.7867 7.8235 8.3782 8.3875 12.2988 12.3366 12.8162 12.8489 13.5974 13.6665 14.1639 14.1748 15.3346 15.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3486 PWs) bands (ev): -8.9630 -8.9629 -8.5159 -8.5122 -8.4913 -8.4876 1.0592 1.0616 1.2088 1.3346 1.8909 1.9222 2.0274 2.0281 2.1650 2.1891 2.3461 2.3670 2.4311 2.5091 2.6845 2.6916 3.3872 3.4354 3.6446 3.6942 3.8812 3.8926 4.0263 4.0357 4.2234 4.2292 4.2815 4.3197 4.4578 4.4608 5.5533 5.5768 5.6925 5.7498 5.7844 5.7974 6.0931 6.1101 6.4679 6.4753 6.8571 6.9353 7.6896 7.7013 8.0068 8.0485 8.1467 8.1885 12.9547 12.9946 13.1299 13.1477 13.5201 13.5404 14.1242 14.1303 14.3219 14.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1373 ( 3510 PWs) bands (ev): -8.8957 -8.8952 -8.7164 -8.7157 -8.3539 -8.3536 0.8554 0.9187 1.3873 1.6860 1.7610 1.9699 2.0084 2.0613 2.1014 2.2029 2.2371 2.3596 2.4406 2.5337 2.8470 2.9851 3.3556 3.4292 3.5215 3.5847 3.6948 3.7682 3.8090 3.8639 4.1950 4.2389 4.3216 4.3803 4.4874 4.5374 5.5149 5.5734 5.7237 5.8322 5.9755 6.0866 6.1709 6.2849 6.5298 6.5940 6.8518 6.9545 7.4075 7.4640 7.5992 7.6567 8.4616 8.4766 12.8943 12.9275 13.1636 13.1754 13.6109 13.6593 13.8644 13.9016 14.6199 14.6695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1373 ( 3527 PWs) bands (ev): -9.1674 -9.1673 -8.9079 -8.9077 -8.3601 -8.3600 0.7293 0.7723 1.3530 1.5235 1.7129 1.8588 1.9668 2.0138 2.0813 2.1214 2.1997 2.2291 2.2436 2.2914 2.8557 2.9997 3.3829 3.4534 3.5103 3.5506 3.6220 3.6512 3.6680 3.7323 4.0457 4.0677 4.1343 4.2571 4.3323 4.3489 4.9299 5.0661 5.2805 5.3273 5.6802 5.7050 6.7868 6.8606 7.0537 7.0670 7.2460 7.2839 7.9756 8.0541 8.1701 8.2241 8.5562 8.6449 10.5063 10.5752 11.4320 11.4931 13.1800 13.1833 14.6107 14.6395 17.2732 17.4682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1373 ( 3520 PWs) bands (ev): -9.0685 -9.0681 -8.8341 -8.8334 -8.3622 -8.3619 0.7902 0.8465 1.3827 1.6123 1.7360 1.9206 1.9728 2.0526 2.1169 2.1439 2.2279 2.2608 2.3153 2.3923 2.8243 2.9984 3.3828 3.4105 3.5384 3.5604 3.6224 3.6895 3.7461 3.8040 4.0568 4.1071 4.1667 4.2626 4.3705 4.4036 5.0746 5.1455 5.2543 5.3312 5.6820 5.7240 6.7985 6.8934 6.9409 7.0177 7.1640 7.2127 7.6451 7.7649 7.8676 7.9254 8.6346 8.6823 11.0652 11.1054 11.8957 11.9211 13.7868 13.8227 14.8393 14.9553 15.8649 16.0902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1373 ( 3505 PWs) bands (ev): -8.9720 -8.9712 -8.7622 -8.7610 -8.3555 -8.3550 0.8113 0.8673 1.3638 1.5759 1.7734 1.9201 1.9426 2.0372 2.1027 2.1223 2.1962 2.2502 2.4749 2.5691 2.8669 3.0490 3.4143 3.4792 3.5597 3.5909 3.7504 3.8090 3.8267 3.8860 4.1449 4.2391 4.2925 4.3167 4.4298 4.4502 5.0844 5.1386 5.4144 5.5914 5.7221 5.8194 6.3541 6.4376 6.8071 6.8554 7.1118 7.2267 7.7177 7.8069 7.9068 7.9593 8.5323 8.5539 11.6236 11.6561 12.1937 12.2206 13.6210 13.6992 14.2694 14.4069 14.9563 15.1411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1373 ( 3517 PWs) bands (ev): -8.9977 -8.9971 -8.7847 -8.7837 -8.3597 -8.3592 0.8200 0.8795 1.3840 1.6333 1.7416 1.9406 1.9911 2.0525 2.1116 2.1597 2.2297 2.2803 2.3865 2.4791 2.8314 3.0240 3.3588 3.4087 3.5300 3.5531 3.6811 3.7255 3.8108 3.8369 4.1105 4.1563 4.2542 4.2779 4.4495 4.4745 5.1012 5.1535 5.3607 5.5227 5.7390 5.8110 6.5768 6.6686 6.8103 6.9070 7.0442 7.1425 7.6779 7.7251 7.9195 7.9599 8.4288 8.4672 11.5076 11.5479 12.2809 12.3065 13.7329 13.7984 14.8030 14.9585 15.4272 15.7033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1373 ( 3513 PWs) bands (ev): -8.9295 -8.9288 -8.7349 -8.7338 -8.3523 -8.3519 0.8306 0.8870 1.3604 1.5759 1.7757 1.9436 1.9637 2.0386 2.1032 2.1419 2.2116 2.2788 2.4965 2.5822 2.8583 3.0302 3.4011 3.4795 3.5320 3.6072 3.7698 3.8296 3.8562 3.8812 4.1386 4.2201 4.3065 4.3676 4.5362 4.5666 5.2013 5.2192 5.6293 5.7487 5.8902 5.9567 6.1526 6.3111 6.5701 6.6007 7.0125 7.1126 7.6721 7.6848 8.0713 8.1415 8.2719 8.3472 12.0105 12.0382 12.6135 12.6280 13.5407 13.6318 13.9086 13.9639 14.6815 14.7993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3297 ev ! total energy = -395.90999919 Ry Harris-Foulkes estimate = -395.90999920 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.81311474 Ry hartree contribution = 71.82229685 Ry xc contribution = -118.18669754 Ry ewald contribution = -300.73248375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file HgO.save init_run : 2.02s CPU 2.32s WALL ( 1 calls) electrons : 88.11s CPU 88.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.47s WALL ( 1 calls) potinit : 0.07s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 74.73s CPU 75.28s WALL ( 17 calls) sum_band : 10.40s CPU 10.52s WALL ( 17 calls) v_of_rho : 0.15s CPU 0.18s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.14s CPU 0.16s WALL ( 18 calls) newd : 2.67s CPU 2.69s WALL ( 18 calls) mix_rho : 0.10s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 875 calls) cegterg : 72.79s CPU 73.30s WALL ( 425 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.80s WALL ( 425 calls) addusdens : 1.08s CPU 1.08s WALL ( 17 calls) Called by *egterg: h_psi : 46.88s CPU 47.88s WALL ( 1814 calls) s_psi : 3.41s CPU 3.41s WALL ( 1814 calls) g_psi : 0.08s CPU 0.09s WALL ( 1364 calls) cdiaghg : 15.48s CPU 15.12s WALL ( 1789 calls) cegterg:over : 3.33s CPU 2.90s WALL ( 1364 calls) cegterg:upda : 0.36s CPU 0.77s WALL ( 1364 calls) cegterg:last : 0.37s CPU 0.57s WALL ( 548 calls) Called by h_psi: h_psi:vloc : 42.78s CPU 43.48s WALL ( 1814 calls) h_psi:vnl : 4.09s CPU 4.34s WALL ( 1814 calls) add_vuspsi : 1.64s CPU 2.19s WALL ( 1814 calls) General routines calbec : 3.12s CPU 2.76s WALL ( 2239 calls) fft : 0.50s CPU 0.58s WALL ( 542 calls) ffts : 0.07s CPU 0.05s WALL ( 140 calls) fftw : 49.37s CPU 48.52s WALL ( 386824 calls) interpolate : 0.13s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 42.30s CPU 33.15s WALL ( 387506 calls) PWSCF : 1m32.65s CPU 1m35.39s WALL This run was terminated on: 14:38:50 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=