Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:23: 4 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 2898 874 137 Max 41 19 6 2915 897 148 Sum 1303 595 169 92849 28229 4455 bravais-lattice index = 14 lattice parameter (alat) = 6.7595 a.u. unit-cell volume = 649.1346 (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)= 6.759550 celldm(2)= 1.000000 celldm(3)= 2.426894 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 2.426894 ) 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 0.412049 ) 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 ) ( 0.8089647 ) 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 ) ( -0.8089647 ) 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 ) ( 0.8089647 ) 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 ) ( -0.8089647 ) 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 0.1373498), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1373498), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1373498), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1373498), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1373498), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1373498), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1373498), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1373498), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1373498), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1373498), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1373498), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1373498), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1373498), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1373498), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1373498), 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: 92849 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 28229 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 230, 64) NL pseudopotentials 0.25 Mb ( 115, 144) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2915) G-vector shells 0.01 Mb ( 1399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 230, 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 3.4 secs per-process dynamical memory: 64.5 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 7.4 secs total energy = -395.46253388 Ry Harris-Foulkes estimate = -396.18929205 Ry estimated scf accuracy < 1.62755478 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 11.9 secs total energy = -395.86601396 Ry Harris-Foulkes estimate = -395.88100068 Ry estimated scf accuracy < 0.06414114 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 19.4 secs total energy = -395.91169995 Ry Harris-Foulkes estimate = -395.91688705 Ry estimated scf accuracy < 0.02160421 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.8 secs total energy = -395.91085181 Ry Harris-Foulkes estimate = -395.91212904 Ry estimated scf accuracy < 0.00468762 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-06, avg # of iterations = 4.5 total cpu time spent up to now is 27.8 secs total energy = -395.91155929 Ry Harris-Foulkes estimate = -395.91161485 Ry estimated scf accuracy < 0.00013025 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 4.4 total cpu time spent up to now is 35.2 secs total energy = -395.91181297 Ry Harris-Foulkes estimate = -395.91182614 Ry estimated scf accuracy < 0.00007485 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 38.5 secs total energy = -395.91180414 Ry Harris-Foulkes estimate = -395.91181710 Ry estimated scf accuracy < 0.00003087 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 45.5 secs total energy = -395.91180307 Ry Harris-Foulkes estimate = -395.91183193 Ry estimated scf accuracy < 0.00005176 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.7 secs total energy = -395.91180804 Ry Harris-Foulkes estimate = -395.91180860 Ry estimated scf accuracy < 0.00000349 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 56.6 secs total energy = -395.91181084 Ry Harris-Foulkes estimate = -395.91181081 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 4.0 total cpu time spent up to now is 63.4 secs total energy = -395.91181067 Ry Harris-Foulkes estimate = -395.91181099 Ry estimated scf accuracy < 0.00000058 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 4.0 total cpu time spent up to now is 69.7 secs total energy = -395.91181080 Ry Harris-Foulkes estimate = -395.91181080 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 4.0 total cpu time spent up to now is 76.4 secs total energy = -395.91181080 Ry Harris-Foulkes estimate = -395.91181082 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 2.5 total cpu time spent up to now is 80.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3569 PWs) bands (ev): -9.3289 -9.3289 -8.6424 -8.6424 -8.6413 -8.6413 1.0370 1.0370 1.1182 1.1182 1.6468 1.6468 1.8581 1.8581 2.1375 2.1375 2.1618 2.1618 2.2737 2.2737 2.4369 2.4369 3.4442 3.4442 3.4867 3.4867 3.6260 3.6260 3.6496 3.6496 4.0247 4.0247 4.1426 4.1426 4.2928 4.2928 5.1884 5.1884 5.2107 5.2107 6.1582 6.1582 6.5347 6.5347 6.8484 6.8484 6.8612 6.8612 8.0727 8.0727 8.4837 8.4837 8.4878 8.4878 9.8933 9.8933 12.0582 12.0582 12.0986 12.0986 15.6230 15.6230 15.6740 15.6740 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 ( 3570 PWs) bands (ev): -9.2311 -9.2306 -8.9692 -8.9682 -8.4079 -8.4074 0.6400 0.6540 1.3482 1.4962 1.6237 1.7571 1.9243 1.9702 1.9997 2.0877 2.1287 2.1413 2.2016 2.2388 2.7996 2.9886 3.2829 3.4493 3.4754 3.5037 3.5207 3.6256 3.6375 3.7376 4.0152 4.0418 4.0690 4.2078 4.2180 4.2927 4.8428 4.8985 5.2123 5.2219 5.5676 5.5677 6.9271 6.9345 7.0550 7.0574 7.0704 7.1093 8.1054 8.1984 8.2874 8.2877 8.5586 8.5814 10.1637 10.2596 11.0564 11.1376 12.5570 12.5672 14.5540 14.5753 17.5528 17.6546 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 ( 3559 PWs) bands (ev): -9.2827 -9.2824 -8.6380 -8.6343 -8.6255 -8.6219 0.9998 1.0545 1.1254 1.1422 1.6801 1.7511 1.8775 1.9289 2.1445 2.1500 2.1698 2.1991 2.2922 2.3088 2.4294 2.5502 3.3995 3.4658 3.4837 3.5050 3.5966 3.6641 3.6799 3.6966 3.9920 3.9996 4.0987 4.1733 4.2824 4.3027 5.1133 5.1703 5.2464 5.2954 5.8965 5.9288 6.2034 6.2290 6.8743 6.8948 7.4102 7.4198 7.9635 8.0146 8.2996 8.3100 8.4027 8.4544 9.9195 9.9479 12.3621 12.3911 12.4098 12.4406 15.5688 15.5927 15.7058 15.7298 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 ( 3550 PWs) bands (ev): -9.1890 -9.1884 -8.9404 -8.9395 -8.4095 -8.4090 0.6755 0.6975 1.3710 1.5346 1.6290 1.8079 1.9318 1.9781 2.0534 2.1273 2.1474 2.1720 2.2101 2.2564 2.7785 2.9989 3.2766 3.4176 3.4844 3.5103 3.5419 3.6120 3.6565 3.7379 3.9999 4.0254 4.0702 4.1821 4.2718 4.2933 4.8102 4.8773 5.2202 5.2595 5.6179 5.6611 6.6385 6.6937 6.9122 6.9672 7.3292 7.3700 7.9439 8.0539 8.1909 8.2128 8.5015 8.5710 10.3034 10.3759 11.3216 11.3851 13.0952 13.0983 14.4653 14.4917 17.1863 17.3493 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 ( 3535 PWs) bands (ev): -9.1713 -9.1708 -8.6229 -8.6177 -8.5818 -8.5766 0.9907 1.0469 1.1466 1.1765 1.7965 1.8854 1.9257 1.9604 2.1274 2.1540 2.2196 2.2260 2.3353 2.3647 2.5131 2.7226 3.3949 3.4621 3.4804 3.5542 3.6276 3.7205 3.7879 3.8322 3.9811 4.0131 4.1028 4.1914 4.3228 4.3474 5.0136 5.0836 5.3340 5.4185 5.6145 5.6889 6.3142 6.3795 6.8469 6.8666 7.1541 7.2234 7.7122 7.8332 8.1090 8.1995 8.4411 8.4617 10.5243 10.5356 12.7244 12.7647 12.9065 12.9613 15.2102 15.2902 15.6773 15.8000 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 ( 3534 PWs) bands (ev): -9.0881 -9.0873 -8.8710 -8.8702 -8.4097 -8.4091 0.7347 0.7683 1.3941 1.5849 1.6869 1.9128 1.9424 1.9724 2.1107 2.1270 2.1836 2.2141 2.2653 2.3425 2.7456 3.0257 3.2316 3.4279 3.5083 3.5278 3.6000 3.6253 3.7425 3.8058 4.0231 4.0624 4.0802 4.2033 4.2938 4.3326 4.8104 4.8714 5.3792 5.4441 5.7358 5.7929 6.3661 6.4368 6.7398 6.8412 7.1911 7.2776 7.7550 7.8549 8.0021 8.0177 8.4831 8.5404 10.9009 10.9438 11.8370 11.8902 13.7013 13.7281 14.5534 14.5647 15.8653 16.1203 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 ( 3535 PWs) bands (ev): -9.0624 -9.0618 -8.6014 -8.5976 -8.5354 -8.5317 1.0073 1.0373 1.1706 1.1882 1.7896 1.8466 1.8682 1.9106 2.1078 2.1370 2.2704 2.2919 2.3588 2.3806 2.6905 2.7779 3.4159 3.4778 3.5617 3.6018 3.7603 3.8508 3.9765 4.0485 4.0813 4.0920 4.2510 4.3112 4.4312 4.4430 5.0917 5.1441 5.2342 5.3008 5.7551 5.7853 6.1079 6.2370 6.6294 6.6621 6.9567 7.0688 7.6953 7.8039 8.1019 8.1949 8.2843 8.3231 11.4999 11.5329 12.5117 12.5486 13.0523 13.1363 14.1208 14.2041 14.9227 15.1058 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 ( 3530 PWs) bands (ev): -8.9919 -8.9908 -8.7990 -8.7981 -8.4036 -8.4032 0.7601 0.7955 1.3777 1.6000 1.6611 1.8706 1.9464 2.0395 2.1146 2.1298 2.1528 2.2446 2.3301 2.4240 2.7603 3.0196 3.3085 3.4998 3.5467 3.6041 3.6523 3.7648 3.8055 3.9226 4.1054 4.1306 4.1380 4.2580 4.3457 4.3774 5.0925 5.1328 5.3759 5.4905 5.8888 5.9802 6.1616 6.2137 6.6454 6.7304 6.8689 6.9778 7.7862 7.7980 7.8808 7.9696 8.3441 8.4297 11.7988 11.8309 12.0534 12.1180 13.1636 13.2513 14.2888 14.3344 15.0128 15.1756 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 ( 3508 PWs) bands (ev): -9.0187 -9.0187 -8.5880 -8.5880 -8.5145 -8.5145 1.0294 1.0294 1.1850 1.1850 1.7623 1.7623 1.8427 1.8427 2.1086 2.1086 2.2791 2.2791 2.3705 2.3705 2.8233 2.8233 3.4494 3.4494 3.6265 3.6265 3.8458 3.8458 4.1037 4.1037 4.1843 4.1843 4.4890 4.4890 4.6956 4.6956 4.8055 4.8055 5.4672 5.4672 5.5930 5.5930 5.9371 5.9371 6.4868 6.4868 7.3094 7.3094 7.7903 7.7903 8.0947 8.0947 8.2135 8.2135 12.0085 12.0085 12.5728 12.5728 12.6860 12.6860 13.6569 13.6569 14.4293 14.4293 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 ( 3536 PWs) bands (ev): -8.9552 -8.9537 -8.7677 -8.7655 -8.3990 -8.3983 0.7575 0.7904 1.3571 1.5321 1.6986 1.8738 1.9076 2.0089 2.0708 2.1137 2.1387 2.2081 2.4788 2.5299 2.7851 3.0417 3.3667 3.4930 3.5690 3.6008 3.7476 3.7622 3.9013 3.9344 4.1861 4.2015 4.2572 4.2835 4.3782 4.3985 5.1075 5.1490 5.5587 5.5893 5.7542 5.8393 5.9937 6.1328 6.6799 6.7398 7.0537 7.2342 7.5269 7.6544 7.9165 7.9821 8.2904 8.3672 11.8755 11.8889 12.3490 12.3850 12.9529 13.0147 13.7210 13.7713 14.5448 14.5829 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 ( 3535 PWs) bands (ev): -9.2037 -9.2033 -8.6253 -8.6207 -8.5972 -8.5924 0.9941 1.0530 1.1351 1.1719 1.7693 1.8678 1.9361 1.9646 2.1480 2.1559 2.1948 2.2118 2.3242 2.3410 2.4802 2.6801 3.3578 3.4349 3.5025 3.5166 3.6060 3.7184 3.7659 3.7845 3.9846 3.9979 4.0955 4.1770 4.3119 4.3264 5.0814 5.1220 5.2785 5.3085 5.7143 5.7270 6.2419 6.2509 6.9290 6.9406 7.2960 7.3022 7.8140 7.8748 8.2223 8.2620 8.3222 8.4008 10.2877 10.2941 12.7379 12.7659 12.7929 12.7992 15.4896 15.5026 15.7292 15.7432 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 ( 3546 PWs) bands (ev): -9.1183 -9.1178 -8.8896 -8.8886 -8.4114 -8.4106 0.7208 0.7540 1.3976 1.5798 1.6769 1.8719 1.9610 1.9800 2.1068 2.1469 2.1772 2.1949 2.2420 2.3205 2.7440 2.9928 3.2590 3.3814 3.4767 3.5116 3.5625 3.6650 3.6874 3.7674 4.0117 4.0375 4.0854 4.1829 4.3155 4.3233 4.8542 4.9334 5.2416 5.2910 5.6631 5.6912 6.5539 6.6146 6.8386 6.9247 7.2979 7.3572 7.7754 7.8427 7.9202 7.9695 8.4999 8.5655 10.7061 10.7543 11.6965 11.7467 13.6725 13.6898 14.5312 14.5852 16.2795 16.3776 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 ( 3544 PWs) bands (ev): -9.0930 -9.0925 -8.6035 -8.5980 -8.5569 -8.5512 1.0066 1.0463 1.1437 1.2056 1.8297 1.9139 1.9478 1.9721 2.1404 2.1684 2.2417 2.2596 2.3487 2.3621 2.5824 2.7492 3.3600 3.4438 3.5023 3.5305 3.7069 3.8266 3.8800 3.9201 4.0371 4.0587 4.2206 4.2357 4.3767 4.4065 5.0906 5.1316 5.2888 5.3164 5.7437 5.7820 6.2054 6.2982 6.8155 6.9065 6.9860 7.0637 7.6145 7.6856 7.9844 8.0529 8.2909 8.3749 11.1967 11.2141 12.8283 12.8767 13.0545 13.1258 14.6910 14.7556 15.4300 15.6787 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 ( 3529 PWs) bands (ev): -9.0185 -9.0176 -8.8201 -8.8188 -8.4084 -8.4074 0.7609 0.8000 1.4008 1.6194 1.6971 1.8998 1.9746 2.0320 2.1068 2.1539 2.1735 2.2521 2.2832 2.4066 2.7374 3.0200 3.2381 3.4213 3.4889 3.5230 3.6623 3.6910 3.7643 3.8378 4.0774 4.1096 4.1465 4.2233 4.3552 4.3978 4.9825 5.0464 5.3797 5.4925 5.7957 5.8463 6.2602 6.3395 6.6923 6.8022 7.0923 7.1713 7.6626 7.7191 7.8737 7.9304 8.3003 8.3578 11.4848 11.5199 12.1361 12.1907 13.5402 13.6030 14.7513 14.8065 15.4142 15.5093 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 ( 3513 PWs) bands (ev): -9.0167 -9.0164 -8.5836 -8.5801 -8.5258 -8.5223 1.0255 1.0370 1.1455 1.2255 1.7993 1.8401 1.8989 1.9260 2.1298 2.1428 2.2649 2.3200 2.3664 2.3935 2.7303 2.7658 3.3803 3.4603 3.5492 3.6133 3.8277 3.8657 4.0042 4.0392 4.1178 4.1490 4.3344 4.3752 4.5034 4.5504 5.1518 5.1780 5.3374 5.3947 5.7152 5.7542 6.0770 6.1429 6.3740 6.4284 7.2343 7.3389 7.6727 7.7351 7.8696 8.0007 8.0847 8.2180 12.1714 12.2089 12.5689 12.6088 13.0771 13.1444 13.8132 13.8751 14.5527 14.6673 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 ( 3525 PWs) bands (ev): -8.9514 -8.9500 -8.7693 -8.7675 -8.4021 -8.4014 0.7713 0.8089 1.3803 1.6072 1.6776 1.8844 1.9614 2.0426 2.0951 2.1438 2.1633 2.2592 2.3907 2.4716 2.7630 3.0205 3.3122 3.4521 3.5389 3.5761 3.6950 3.7560 3.8169 3.8957 4.1028 4.1778 4.2257 4.2886 4.4076 4.4439 5.2890 5.3195 5.4302 5.5114 5.8487 5.9781 6.1195 6.2568 6.5478 6.5934 6.9632 7.0991 7.4521 7.5485 7.8898 7.9581 8.2018 8.2991 12.1829 12.2110 12.5631 12.6229 12.9717 13.0416 13.9135 13.9724 14.7167 14.8093 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 ( 3533 PWs) bands (ev): -9.0145 -9.0143 -8.5754 -8.5684 -8.5409 -8.5338 1.0265 1.0419 1.1293 1.2439 1.8524 1.9349 1.9786 1.9896 2.1552 2.1821 2.2945 2.3048 2.3656 2.3856 2.6368 2.7187 3.3339 3.4267 3.4999 3.5476 3.8091 3.8697 3.9053 3.9429 4.1208 4.1517 4.2515 4.3089 4.4540 4.4626 5.2737 5.2745 5.4050 5.4159 5.7958 5.8154 6.0761 6.0883 6.7655 6.8598 6.9307 7.0273 7.5045 7.5603 7.6215 7.7868 8.2002 8.3150 12.2181 12.2321 12.9777 12.9910 13.1974 13.2376 14.0568 14.0623 15.1477 15.4442 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 ( 3528 PWs) bands (ev): -8.9486 -8.9472 -8.7697 -8.7675 -8.4062 -8.4050 0.7803 0.8248 1.4107 1.6591 1.7204 1.9145 1.9660 2.0494 2.1055 2.1385 2.2013 2.2821 2.3856 2.4658 2.7440 2.9962 3.2682 3.3845 3.4707 3.5252 3.6536 3.7213 3.7855 3.8227 4.1351 4.1601 4.2009 4.2615 4.4637 4.4908 5.2882 5.3429 5.5064 5.5757 5.8655 5.9227 6.1918 6.2947 6.4962 6.6797 6.9289 7.0224 7.4168 7.4967 7.6877 7.7186 8.2995 8.3167 12.1899 12.2349 12.6597 12.7032 13.5266 13.5820 14.0883 14.1001 15.2666 15.4091 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 ( 3496 PWs) bands (ev): -8.9819 -8.9819 -8.5605 -8.5550 -8.5347 -8.5300 1.0346 1.0364 1.1228 1.2596 1.8753 1.9161 2.0026 2.0083 2.1271 2.1583 2.3212 2.3575 2.4015 2.4099 2.6730 2.6767 3.3267 3.3798 3.5433 3.5992 3.8241 3.8552 3.9413 3.9985 4.1597 4.1916 4.2337 4.2772 4.4381 4.4497 5.4959 5.5002 5.5978 5.6233 5.6753 5.7323 5.9882 6.0840 6.4569 6.4625 6.8351 6.9348 7.5367 7.5427 7.8966 7.9697 8.0675 8.1256 12.8530 12.8769 13.0353 13.0355 13.4052 13.4232 14.0091 14.0141 14.3015 14.3297 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 ( 3531 PWs) bands (ev): -8.9190 -8.9175 -8.7496 -8.7474 -8.4043 -8.4036 0.7871 0.8325 1.4134 1.6763 1.7446 1.9234 1.9644 2.0488 2.0977 2.1631 2.1724 2.3185 2.4073 2.4795 2.7557 2.9816 3.2841 3.3751 3.4895 3.5220 3.6831 3.7336 3.7553 3.8371 4.1385 4.1764 4.2483 4.3123 4.4275 4.4597 5.4855 5.5027 5.6815 5.7842 5.9282 6.0201 6.0460 6.1864 6.4221 6.5640 6.8094 6.9287 7.3310 7.3676 7.4834 7.5269 8.3839 8.3969 12.7701 12.8091 13.0700 13.0769 13.5174 13.5744 13.7834 13.8062 14.5702 14.5966 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 ( 3550 PWs) bands (ev): -9.1895 -9.1892 -8.9392 -8.9384 -8.4101 -8.4094 0.6754 0.6984 1.3737 1.5473 1.6237 1.8005 1.9375 1.9958 2.0511 2.1055 2.1535 2.1736 2.2080 2.2550 2.7711 2.9725 3.2961 3.4183 3.4574 3.5029 3.5534 3.6140 3.6527 3.7398 3.9898 4.0197 4.0775 4.2002 4.2612 4.3020 4.8675 4.9573 5.1599 5.2177 5.6010 5.6359 6.6941 6.7517 6.9732 6.9908 7.2273 7.2520 7.9526 8.0362 8.1631 8.2175 8.5429 8.6360 10.2964 10.3696 11.2929 11.3597 13.1072 13.1160 14.4937 14.5210 17.1904 17.3202 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 ( 3534 PWs) bands (ev): -9.0910 -9.0905 -8.8660 -8.8646 -8.4122 -8.4111 0.7284 0.7668 1.4085 1.6075 1.6864 1.8727 1.9260 2.0124 2.1177 2.1313 2.1869 2.2161 2.2596 2.3601 2.7397 2.9618 3.3082 3.4071 3.4870 3.5034 3.5727 3.6434 3.7270 3.7723 4.0083 4.0340 4.1157 4.2170 4.3182 4.3447 5.0045 5.0585 5.1535 5.2024 5.6354 5.6519 6.6554 6.7753 6.8581 6.9060 7.1587 7.2338 7.6089 7.7172 7.8466 7.8828 8.5950 8.6441 10.8886 10.9321 11.7674 11.8003 13.7008 13.7380 14.7437 14.8721 15.7739 15.9887 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 ( 3530 PWs) bands (ev): -8.9948 -8.9935 -8.7949 -8.7925 -8.4061 -8.4047 0.7487 0.7889 1.3949 1.6016 1.6878 1.8798 1.9048 2.0075 2.0760 2.1155 2.1499 2.2096 2.4337 2.5068 2.7784 3.0278 3.3502 3.4797 3.5013 3.5454 3.6702 3.7409 3.8252 3.8382 4.0952 4.1631 4.2377 4.2758 4.3703 4.3895 5.0140 5.0599 5.3638 5.4779 5.6763 5.7554 6.2726 6.3434 6.8143 6.8744 6.9758 7.1275 7.6544 7.7352 7.8293 7.8819 8.4426 8.4741 11.4836 11.5168 12.1008 12.1165 13.5475 13.6157 14.1603 14.2921 14.8976 15.0797 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 ( 3529 PWs) bands (ev): -9.0205 -9.0195 -8.8171 -8.8151 -8.4100 -8.4086 0.7551 0.7973 1.4124 1.6277 1.7029 1.8886 1.9455 2.0166 2.1049 2.1434 2.1884 2.2393 2.3391 2.4339 2.7438 3.0043 3.2818 3.3921 3.4630 3.5158 3.6381 3.7051 3.7648 3.8038 4.0647 4.0883 4.1922 4.2235 4.3896 4.4234 5.0345 5.0721 5.2864 5.3894 5.7062 5.7231 6.4826 6.5617 6.7450 6.7875 7.0385 7.1011 7.6156 7.6788 7.8724 7.9104 8.3623 8.4054 11.3614 11.4036 12.1475 12.1746 13.6511 13.7109 14.7183 14.8827 15.3339 15.6024 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 ( 3525 PWs) bands (ev): -8.9525 -8.9509 -8.7679 -8.7654 -8.4030 -8.4019 0.7668 0.8064 1.3903 1.6071 1.6928 1.8940 1.9302 2.0183 2.0817 2.1224 2.1638 2.2371 2.4616 2.5151 2.7691 3.0201 3.3292 3.4369 3.4962 3.5669 3.7157 3.7630 3.8281 3.8597 4.0939 4.1536 4.2388 4.3001 4.4677 4.5039 5.1388 5.1620 5.5970 5.6713 5.8127 5.9017 6.0552 6.2232 6.5288 6.5945 6.9225 7.0391 7.5923 7.6090 7.9858 8.0366 8.1821 8.2470 11.9077 11.9402 12.5080 12.5161 13.4682 13.5534 13.7787 13.8342 14.6402 14.7515 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 9.2325 ev ! total energy = -395.91181081 Ry Harris-Foulkes estimate = -395.91181080 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -49.13040748 Ry hartree contribution = 71.86750638 Ry xc contribution = -118.16784277 Ry ewald contribution = -300.48106694 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file HgO.save init_run : 1.97s CPU 2.11s WALL ( 1 calls) electrons : 76.89s CPU 77.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.43s WALL ( 1 calls) potinit : 0.06s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 66.09s CPU 66.52s WALL ( 14 calls) sum_band : 8.33s CPU 8.41s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 2.33s CPU 2.33s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.08s WALL ( 725 calls) cegterg : 64.28s CPU 64.69s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.77s WALL ( 350 calls) addusdens : 0.90s CPU 0.90s WALL ( 14 calls) Called by *egterg: h_psi : 39.59s CPU 40.40s WALL ( 1526 calls) s_psi : 3.34s CPU 3.36s WALL ( 1526 calls) g_psi : 0.09s CPU 0.09s WALL ( 1151 calls) cdiaghg : 15.85s CPU 15.66s WALL ( 1501 calls) cegterg:over : 2.43s CPU 2.18s WALL ( 1151 calls) cegterg:upda : 0.52s CPU 0.79s WALL ( 1151 calls) cegterg:last : 0.38s CPU 0.52s WALL ( 446 calls) Called by h_psi: h_psi:vloc : 35.76s CPU 36.33s WALL ( 1526 calls) h_psi:vnl : 3.82s CPU 4.01s WALL ( 1526 calls) add_vuspsi : 1.68s CPU 2.16s WALL ( 1526 calls) General routines calbec : 2.73s CPU 2.34s WALL ( 1876 calls) fft : 0.28s CPU 0.33s WALL ( 449 calls) ffts : 0.05s CPU 0.03s WALL ( 116 calls) fftw : 40.10s CPU 39.77s WALL ( 332584 calls) interpolate : 0.11s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 29.42s CPU 24.53s WALL ( 333149 calls) PWSCF : 1m21.55s CPU 1m23.69s WALL This run was terminated on: 14:24:28 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=