Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:18: 1 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 91 40 10 7593 2219 304 Max 92 41 11 7600 2246 313 Sum 6587 2913 791 546851 160863 22325 bravais-lattice index = 14 lattice parameter (alat) = 12.9030 a.u. unit-cell volume = 3816.8003 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.903049 celldm(2)= 1.195226 celldm(3)= 1.486526 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.195226 0.000000 ) a(3) = ( 0.000000 0.000000 1.486526 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.836662 -0.000000 ) b(3) = ( 0.000000 0.000000 0.672709 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5976128 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5976128 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.2242365), wk = 0.0740741 k( 3) = ( 0.0000000 0.2788874 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2788874 0.2242365), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2242365), wk = 0.1481481 k( 7) = ( 0.3333333 0.2788874 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2788874 0.2242365), wk = 0.1481481 k( 9) = ( 0.0000000 0.2788874 -0.2242365), wk = 0.0740741 k( 10) = ( -0.3333333 0.2788874 -0.2242365), wk = 0.1481481 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) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 546851 G-vectors FFT dimensions: ( 90, 108, 125) Smooth grid: 160863 G-vectors FFT dimensions: ( 60, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 566, 202) NL pseudopotentials 2.35 Mb ( 283, 544) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7595) G-vector shells 0.03 Mb ( 3802) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.98 Mb ( 566, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 167.94143, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.89E-05, avg # of iterations = 7.0 total cpu time spent up to now is 92.0 secs total energy = -1299.87218617 Ry Harris-Foulkes estimate = -1300.06087337 Ry estimated scf accuracy < 0.29287348 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 6.1 total cpu time spent up to now is 122.6 secs total energy = -1299.93169430 Ry Harris-Foulkes estimate = -1300.04088963 Ry estimated scf accuracy < 0.18470276 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 143.2 secs total energy = -1299.97763468 Ry Harris-Foulkes estimate = -1299.98411715 Ry estimated scf accuracy < 0.01475784 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.78E-06, avg # of iterations = 14.7 total cpu time spent up to now is 200.3 secs total energy = -1299.98666067 Ry Harris-Foulkes estimate = -1299.98686915 Ry estimated scf accuracy < 0.00092182 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-07, avg # of iterations = 7.2 total cpu time spent up to now is 232.5 secs total energy = -1299.98668626 Ry Harris-Foulkes estimate = -1299.98718357 Ry estimated scf accuracy < 0.00137842 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-07, avg # of iterations = 6.5 total cpu time spent up to now is 258.3 secs total energy = -1299.98679886 Ry Harris-Foulkes estimate = -1299.98730060 Ry estimated scf accuracy < 0.00294551 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-07, avg # of iterations = 3.4 total cpu time spent up to now is 277.9 secs total energy = -1299.98703900 Ry Harris-Foulkes estimate = -1299.98704167 Ry estimated scf accuracy < 0.00001017 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-09, avg # of iterations = 11.1 total cpu time spent up to now is 322.7 secs total energy = -1299.98706573 Ry Harris-Foulkes estimate = -1299.98706893 Ry estimated scf accuracy < 0.00001361 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 340.1 secs total energy = -1299.98706523 Ry Harris-Foulkes estimate = -1299.98706636 Ry estimated scf accuracy < 0.00000293 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 5.5 total cpu time spent up to now is 371.1 secs total energy = -1299.98706633 Ry Harris-Foulkes estimate = -1299.98706646 Ry estimated scf accuracy < 0.00000043 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.1 total cpu time spent up to now is 393.5 secs total energy = -1299.98706638 Ry Harris-Foulkes estimate = -1299.98706641 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 5.0 total cpu time spent up to now is 430.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20103 PWs) bands (ev): -35.3278 -35.3278 -35.3241 -35.3241 -35.3233 -35.3233 -35.3231 -35.3231 -35.3136 -35.3136 -35.3135 -35.3135 -35.3127 -35.3127 -35.3100 -35.3100 -35.3092 -35.3092 -35.3088 -35.3088 -35.3067 -35.3067 -35.3051 -35.3051 -16.5855 -16.5855 -16.5805 -16.5805 -16.5791 -16.5791 -16.5776 -16.5776 -16.5763 -16.5763 -16.5725 -16.5725 -16.5679 -16.5679 -16.5669 -16.5669 -16.5626 -16.5626 -16.5531 -16.5531 -16.5480 -16.5480 -16.5171 -16.5171 -16.2329 -16.2329 -16.2265 -16.2265 -16.2178 -16.2178 -16.2147 -16.2147 -16.2142 -16.2142 -16.2135 -16.2135 -16.2073 -16.2073 -16.2067 -16.2067 -16.2016 -16.2016 -16.1945 -16.1945 -16.1907 -16.1907 -16.1870 -16.1870 -16.1851 -16.1851 -16.1728 -16.1728 -16.1717 -16.1717 -16.1706 -16.1706 -16.1677 -16.1677 -16.1580 -16.1580 -16.1571 -16.1571 -16.1500 -16.1500 -16.1423 -16.1423 -16.1358 -16.1358 -16.1317 -16.1317 -16.1263 -16.1263 -1.7589 -1.7589 -1.7529 -1.7529 -1.7444 -1.7444 -1.7400 -1.7400 -1.6882 -1.6882 -1.6817 -1.6817 -1.6764 -1.6764 -1.6682 -1.6682 0.0138 0.0138 0.0198 0.0198 0.0440 0.0440 0.0469 0.0469 0.0568 0.0568 0.0645 0.0645 0.0708 0.0708 0.0752 0.0752 0.1365 0.1365 0.1428 0.1428 0.1487 0.1487 0.1574 0.1574 0.5604 0.5604 1.2454 1.2454 1.7362 1.7362 1.7363 1.7363 3.7710 3.7710 4.5748 4.5748 4.8364 4.8364 5.0356 5.0356 5.2663 5.2663 5.6695 5.6695 5.7853 5.7853 5.9175 5.9175 6.1524 6.1524 6.2158 6.2158 6.4540 6.4540 6.5457 6.5457 6.5646 6.5646 6.5975 6.5975 6.8164 6.8164 6.8580 6.8580 6.9861 6.9861 7.0577 7.0577 7.0763 7.0763 7.1743 7.1743 7.3718 7.3718 7.3764 7.3764 7.4304 7.4304 7.5473 7.5473 8.0193 8.0193 8.0571 8.0572 8.1362 8.1363 8.3791 8.3793 8.5316 8.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9924 0.9924 0.9211 0.9211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2242 ( 20096 PWs) bands (ev): -35.3269 -35.3269 -35.3250 -35.3250 -35.3232 -35.3232 -35.3231 -35.3231 -35.3139 -35.3139 -35.3138 -35.3138 -35.3123 -35.3123 -35.3112 -35.3112 -35.3081 -35.3081 -35.3075 -35.3075 -35.3070 -35.3070 -35.3058 -35.3058 -16.5847 -16.5847 -16.5804 -16.5804 -16.5800 -16.5800 -16.5779 -16.5779 -16.5758 -16.5758 -16.5729 -16.5729 -16.5720 -16.5720 -16.5686 -16.5686 -16.5601 -16.5601 -16.5554 -16.5554 -16.5364 -16.5364 -16.5225 -16.5225 -16.2335 -16.2335 -16.2286 -16.2286 -16.2196 -16.2196 -16.2182 -16.2182 -16.2148 -16.2148 -16.2132 -16.2132 -16.2044 -16.2044 -16.2016 -16.2016 -16.2004 -16.2004 -16.1919 -16.1919 -16.1912 -16.1912 -16.1892 -16.1892 -16.1807 -16.1807 -16.1770 -16.1770 -16.1731 -16.1731 -16.1711 -16.1711 -16.1672 -16.1672 -16.1618 -16.1618 -16.1516 -16.1516 -16.1456 -16.1456 -16.1416 -16.1416 -16.1371 -16.1371 -16.1324 -16.1324 -16.1306 -16.1306 -1.7574 -1.7574 -1.7544 -1.7544 -1.7435 -1.7435 -1.7412 -1.7412 -1.6873 -1.6873 -1.6839 -1.6839 -1.6736 -1.6736 -1.6694 -1.6694 0.0159 0.0159 0.0190 0.0190 0.0447 0.0447 0.0466 0.0466 0.0581 0.0581 0.0636 0.0636 0.0691 0.0691 0.0724 0.0724 0.1383 0.1383 0.1409 0.1409 0.1528 0.1528 0.1574 0.1574 0.6945 0.6945 1.0261 1.0261 1.7425 1.7425 1.7427 1.7427 4.1732 4.1732 4.5346 4.5346 4.6423 4.6423 4.9118 4.9118 5.2045 5.2045 5.6566 5.6566 5.7366 5.7366 6.0286 6.0286 6.2451 6.2451 6.2726 6.2726 6.3038 6.3038 6.4947 6.4947 6.5886 6.5886 6.6909 6.6909 6.7798 6.7798 6.8557 6.8557 7.0167 7.0167 7.0653 7.0653 7.1714 7.1714 7.2376 7.2376 7.2764 7.2764 7.3593 7.3593 7.4970 7.4970 7.5843 7.5843 7.7840 7.7840 7.8295 7.8295 8.1207 8.1207 8.2939 8.2939 8.3823 8.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9574 0.9574 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.0000 ( 20101 PWs) bands (ev): -35.3267 -35.3267 -35.3245 -35.3245 -35.3238 -35.3238 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0.0562 0.0643 0.0643 0.0741 0.0741 0.0766 0.0766 0.1374 0.1374 0.1427 0.1427 0.1478 0.1478 0.1538 0.1538 0.7668 0.7668 1.2923 1.2923 1.3797 1.3797 1.6730 1.6730 4.0419 4.0419 4.6300 4.6300 4.7570 4.7570 4.9190 4.9190 5.2201 5.2201 5.4014 5.4014 5.7469 5.7469 5.9213 5.9213 6.1225 6.1225 6.3089 6.3089 6.4448 6.4448 6.5088 6.5088 6.7064 6.7064 6.8161 6.8161 6.8907 6.8907 6.9673 6.9673 6.9858 6.9858 7.0690 7.0690 7.1874 7.1874 7.2794 7.2794 7.2894 7.2894 7.4036 7.4036 7.7587 7.7587 7.8333 7.8333 7.9135 7.9135 7.9187 7.9187 8.0521 8.0521 8.1559 8.1559 8.3146 8.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789 0.2242 ( 20091 PWs) bands (ev): -35.3260 -35.3260 -35.3245 -35.3245 -35.3241 -35.3241 -35.3235 -35.3235 -35.3136 -35.3136 -35.3134 -35.3134 -35.3129 -35.3129 -35.3120 -35.3120 -35.3079 -35.3079 -35.3076 -35.3076 -35.3064 -35.3064 -35.3059 -35.3059 -16.5842 -16.5842 -16.5816 -16.5816 -16.5805 -16.5805 -16.5787 -16.5787 -16.5760 -16.5760 -16.5745 -16.5745 -16.5721 -16.5721 -16.5709 -16.5709 -16.5535 -16.5535 -16.5441 -16.5441 -16.5416 -16.5416 -16.5289 -16.5289 -16.2316 -16.2316 -16.2276 -16.2276 -16.2236 -16.2236 -16.2209 -16.2209 -16.2139 -16.2139 -16.2100 -16.2100 -16.2042 -16.2042 -16.2029 -16.2029 -16.1970 -16.1970 -16.1923 -16.1923 -16.1892 -16.1892 -16.1868 -16.1868 -16.1825 -16.1825 -16.1786 -16.1786 -16.1742 -16.1742 -16.1696 -16.1696 -16.1650 -16.1650 -16.1611 -16.1611 -16.1510 -16.1510 -16.1478 -16.1478 -16.1452 -16.1452 -16.1380 -16.1380 -16.1341 -16.1341 -16.1300 -16.1300 -1.7543 -1.7543 -1.7511 -1.7511 -1.7473 -1.7473 -1.7445 -1.7445 -1.6845 -1.6845 -1.6812 -1.6812 -1.6754 -1.6754 -1.6717 -1.6717 0.0222 0.0222 0.0265 0.0265 0.0381 0.0381 0.0424 0.0424 0.0598 0.0598 0.0671 0.0671 0.0688 0.0688 0.0730 0.0730 0.1390 0.1390 0.1428 0.1428 0.1494 0.1494 0.1541 0.1541 0.8914 0.8914 1.1904 1.1904 1.3791 1.3791 1.5686 1.5686 4.3547 4.3547 4.5967 4.5967 4.6692 4.6692 4.8240 4.8240 5.4086 5.4086 5.6302 5.6302 5.7628 5.7628 5.8770 5.8770 6.0155 6.0155 6.1455 6.1455 6.2508 6.2508 6.4353 6.4353 6.5744 6.5744 6.6560 6.6560 6.8919 6.8919 6.9852 6.9852 7.0421 7.0421 7.2329 7.2329 7.2696 7.2696 7.3653 7.3653 7.4114 7.4114 7.4397 7.4397 7.5211 7.5211 7.6730 7.6730 7.8013 7.8013 7.9253 7.9253 8.0450 8.0450 8.2144 8.2144 8.2588 8.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.1364 0.1364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 20144 PWs) bands (ev): -35.3263 -35.3263 -35.3244 -35.3244 -35.3232 -35.3232 -35.3231 -35.3231 -35.3137 -35.3137 -35.3121 -35.3121 -35.3119 -35.3119 -35.3113 -35.3113 -35.3093 -35.3093 -35.3085 -35.3085 -35.3081 -35.3081 -35.3060 -35.3060 -16.5830 -16.5830 -16.5799 -16.5799 -16.5783 -16.5783 -16.5770 -16.5770 -16.5736 -16.5736 -16.5709 -16.5709 -16.5687 -16.5687 -16.5632 -16.5632 -16.5574 -16.5574 -16.5561 -16.5561 -16.5529 -16.5529 -16.5284 -16.5284 -16.2293 -16.2293 -16.2246 -16.2246 -16.2218 -16.2218 -16.2179 -16.2179 -16.2110 -16.2110 -16.2081 -16.2081 -16.2064 -16.2064 -16.2047 -16.2047 -16.1972 -16.1972 -16.1939 -16.1939 -16.1882 -16.1882 -16.1862 -16.1862 -16.1840 -16.1840 -16.1786 -16.1786 -16.1754 -16.1754 -16.1701 -16.1701 -16.1640 -16.1640 -16.1581 -16.1581 -16.1524 -16.1524 -16.1497 -16.1497 -16.1456 -16.1456 -16.1424 -16.1424 -16.1343 -16.1343 -16.1317 -16.1317 -1.7633 -1.7633 -1.7587 -1.7587 -1.7426 -1.7426 -1.7365 -1.7365 -1.6836 -1.6836 -1.6783 -1.6783 -1.6765 -1.6765 -1.6714 -1.6714 0.0038 0.0038 0.0153 0.0153 0.0435 0.0435 0.0555 0.0555 0.0594 0.0594 0.0662 0.0662 0.0728 0.0728 0.0755 0.0755 0.1402 0.1402 0.1443 0.1443 0.1491 0.1491 0.1532 0.1532 0.8415 0.8415 1.3404 1.3404 1.5232 1.5232 1.6690 1.6690 4.1218 4.1218 4.4529 4.4529 4.7420 4.7420 4.9022 4.9022 4.9904 4.9904 5.1249 5.1249 5.4024 5.4024 5.7353 5.7353 5.9622 5.9622 6.0554 6.0554 6.2338 6.2338 6.3988 6.3988 6.5690 6.5690 6.7511 6.7511 6.8621 6.8621 6.9656 6.9656 7.2207 7.2207 7.2936 7.2936 7.4585 7.4585 7.5014 7.5014 7.5583 7.5583 7.6746 7.6746 7.6943 7.6943 7.8780 7.8780 7.9330 7.9330 8.0730 8.0730 8.1421 8.1421 8.1949 8.1949 8.2857 8.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.2242 ( 20112 PWs) bands (ev): -35.3257 -35.3257 -35.3247 -35.3247 -35.3233 -35.3233 -35.3231 -35.3231 -35.3137 -35.3137 -35.3132 -35.3132 -35.3118 -35.3118 -35.3117 -35.3117 -35.3083 -35.3083 -35.3083 -35.3083 -35.3077 -35.3077 -35.3065 -35.3065 -16.5840 -16.5840 -16.5812 -16.5812 -16.5802 -16.5802 -16.5793 -16.5793 -16.5729 -16.5729 -16.5701 -16.5701 -16.5651 -16.5651 -16.5634 -16.5634 -16.5586 -16.5586 -16.5561 -16.5561 -16.5453 -16.5453 -16.5331 -16.5331 -16.2320 -16.2320 -16.2289 -16.2289 -16.2217 -16.2217 -16.2180 -16.2180 -16.2087 -16.2087 -16.2065 -16.2065 -16.2053 -16.2053 -16.1983 -16.1983 -16.1974 -16.1974 -16.1946 -16.1946 -16.1889 -16.1889 -16.1878 -16.1878 -16.1831 -16.1831 -16.1776 -16.1776 -16.1757 -16.1757 -16.1690 -16.1690 -16.1620 -16.1620 -16.1591 -16.1591 -16.1562 -16.1562 -16.1525 -16.1525 -16.1444 -16.1444 -16.1388 -16.1388 -16.1360 -16.1360 -16.1327 -16.1327 -1.7630 -1.7630 -1.7593 -1.7593 -1.7425 -1.7425 -1.7368 -1.7368 -1.6834 -1.6834 -1.6787 -1.6787 -1.6757 -1.6757 -1.6714 -1.6714 0.0040 0.0040 0.0146 0.0146 0.0439 0.0439 0.0549 0.0549 0.0597 0.0597 0.0631 0.0631 0.0741 0.0741 0.0761 0.0761 0.1408 0.1408 0.1430 0.1430 0.1505 0.1505 0.1539 0.1539 0.9551 0.9551 1.2122 1.2122 1.5390 1.5390 1.6250 1.6250 4.2358 4.2358 4.4515 4.4515 4.6411 4.6411 4.9146 4.9146 5.0081 5.0081 5.1484 5.1484 5.5390 5.5390 5.6577 5.6577 5.9032 5.9032 6.0161 6.0161 6.3421 6.3421 6.4584 6.4584 6.6847 6.6847 6.8062 6.8062 6.8339 6.8339 6.9448 6.9448 6.9952 6.9952 7.1556 7.1556 7.2680 7.2680 7.3799 7.3799 7.6646 7.6646 7.7826 7.7826 7.8164 7.8164 7.8832 7.8832 7.9121 7.9121 7.9491 7.9491 8.1202 8.1203 8.2525 8.2526 8.3059 8.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.0000 ( 20094 PWs) bands (ev): -35.3255 -35.3255 -35.3242 -35.3242 -35.3237 -35.3237 -35.3233 -35.3233 -35.3137 -35.3137 -35.3131 -35.3131 -35.3113 -35.3113 -35.3102 -35.3102 -35.3098 -35.3098 -35.3095 -35.3095 -35.3071 -35.3071 -35.3063 -35.3063 -16.5827 -16.5827 -16.5813 -16.5813 -16.5773 -16.5773 -16.5762 -16.5762 -16.5742 -16.5742 -16.5726 -16.5726 -16.5652 -16.5652 -16.5620 -16.5620 -16.5591 -16.5591 -16.5563 -16.5563 -16.5475 -16.5475 -16.5342 -16.5342 -16.2270 -16.2270 -16.2237 -16.2237 -16.2212 -16.2212 -16.2189 -16.2189 -16.2096 -16.2096 -16.2084 -16.2084 -16.2058 -16.2058 -16.2046 -16.2046 -16.1963 -16.1963 -16.1940 -16.1940 -16.1893 -16.1893 -16.1870 -16.1870 -16.1849 -16.1849 -16.1810 -16.1810 -16.1727 -16.1727 -16.1677 -16.1677 -16.1654 -16.1654 -16.1603 -16.1603 -16.1523 -16.1523 -16.1504 -16.1504 -16.1463 -16.1463 -16.1437 -16.1437 -16.1333 -16.1333 -16.1317 -16.1317 -1.7575 -1.7575 -1.7547 -1.7547 -1.7476 -1.7476 -1.7429 -1.7429 -1.6808 -1.6808 -1.6782 -1.6782 -1.6765 -1.6765 -1.6735 -1.6735 0.0140 0.0140 0.0164 0.0164 0.0277 0.0277 0.0421 0.0421 0.0636 0.0636 0.0711 0.0711 0.0754 0.0754 0.0783 0.0783 0.1417 0.1417 0.1459 0.1459 0.1477 0.1477 0.1515 0.1515 1.0055 1.0055 1.3200 1.3200 1.4845 1.4845 1.6111 1.6111 4.0835 4.0835 4.2941 4.2941 4.3675 4.3675 4.7266 4.7266 4.9204 4.9204 4.9941 4.9941 5.6421 5.6421 5.8937 5.8937 6.0492 6.0492 6.3598 6.3598 6.5297 6.5297 6.7368 6.7368 6.7605 6.7605 6.8927 6.8927 6.9229 6.9229 7.0147 7.0147 7.2151 7.2151 7.3114 7.3114 7.3235 7.3235 7.3920 7.3920 7.5136 7.5136 7.6385 7.6385 7.7355 7.7355 7.7889 7.7889 7.8482 7.8482 8.0105 8.0105 8.0973 8.0973 8.1439 8.1440 8.1821 8.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789 0.2242 ( 20124 PWs) bands (ev): -35.3250 -35.3250 -35.3243 -35.3243 -35.3238 -35.3238 -35.3235 -35.3235 -35.3135 -35.3135 -35.3130 -35.3130 -35.3125 -35.3125 -35.3118 -35.3118 -35.3084 -35.3084 -35.3080 -35.3080 -35.3073 -35.3073 -35.3067 -35.3067 -16.5838 -16.5838 -16.5823 -16.5823 -16.5812 -16.5812 -16.5804 -16.5804 -16.5708 -16.5708 -16.5674 -16.5674 -16.5658 -16.5658 -16.5612 -16.5612 -16.5572 -16.5572 -16.5509 -16.5509 -16.5491 -16.5491 -16.5385 -16.5385 -16.2302 -16.2302 -16.2280 -16.2280 -16.2221 -16.2221 -16.2191 -16.2191 -16.2079 -16.2079 -16.2065 -16.2065 -16.2039 -16.2039 -16.2002 -16.2002 -16.1958 -16.1958 -16.1934 -16.1934 -16.1893 -16.1893 -16.1871 -16.1871 -16.1821 -16.1821 -16.1780 -16.1780 -16.1749 -16.1749 -16.1699 -16.1699 -16.1637 -16.1637 -16.1611 -16.1611 -16.1566 -16.1566 -16.1545 -16.1545 -16.1453 -16.1453 -16.1411 -16.1411 -16.1338 -16.1338 -16.1317 -16.1317 -1.7570 -1.7570 -1.7556 -1.7556 -1.7474 -1.7474 -1.7433 -1.7433 -1.6810 -1.6810 -1.6783 -1.6783 -1.6761 -1.6761 -1.6731 -1.6731 0.0145 0.0145 0.0157 0.0157 0.0275 0.0275 0.0419 0.0419 0.0625 0.0625 0.0690 0.0690 0.0769 0.0769 0.0788 0.0788 0.1425 0.1425 0.1448 0.1448 0.1491 0.1491 0.1519 0.1519 1.1064 1.1064 1.3208 1.3208 1.4178 1.4178 1.5408 1.5408 4.0997 4.0997 4.2119 4.2119 4.4661 4.4661 4.4917 4.4917 5.0957 5.0957 5.2396 5.2396 5.7714 5.7714 5.8805 5.8805 6.1827 6.1827 6.2664 6.2664 6.3419 6.3419 6.6498 6.6498 6.7291 6.7291 6.8026 6.8026 6.8958 6.8958 7.0153 7.0153 7.1842 7.1842 7.2439 7.2439 7.3111 7.3111 7.4314 7.4314 7.4776 7.4776 7.5478 7.5478 7.6220 7.6220 7.8058 7.8058 7.9722 7.9722 8.0492 8.0492 8.1097 8.1097 8.1561 8.1561 8.2284 8.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1997 0.1997 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.2242 ( 20091 PWs) bands (ev): -35.3260 -35.3260 -35.3245 -35.3245 -35.3241 -35.3241 -35.3235 -35.3235 -35.3136 -35.3136 -35.3134 -35.3134 -35.3129 -35.3129 -35.3120 -35.3120 -35.3079 -35.3079 -35.3076 -35.3076 -35.3064 -35.3064 -35.3059 -35.3059 -16.5842 -16.5842 -16.5816 -16.5816 -16.5805 -16.5805 -16.5787 -16.5787 -16.5760 -16.5760 -16.5745 -16.5745 -16.5721 -16.5721 -16.5709 -16.5709 -16.5535 -16.5535 -16.5441 -16.5441 -16.5416 -16.5416 -16.5289 -16.5289 -16.2316 -16.2316 -16.2276 -16.2276 -16.2236 -16.2236 -16.2209 -16.2209 -16.2139 -16.2139 -16.2100 -16.2100 -16.2042 -16.2042 -16.2029 -16.2029 -16.1970 -16.1970 -16.1923 -16.1923 -16.1892 -16.1892 -16.1868 -16.1868 -16.1825 -16.1825 -16.1786 -16.1786 -16.1742 -16.1742 -16.1696 -16.1696 -16.1650 -16.1650 -16.1611 -16.1611 -16.1510 -16.1510 -16.1478 -16.1478 -16.1452 -16.1452 -16.1380 -16.1380 -16.1341 -16.1341 -16.1300 -16.1300 -1.7543 -1.7543 -1.7511 -1.7511 -1.7473 -1.7473 -1.7445 -1.7445 -1.6845 -1.6845 -1.6812 -1.6812 -1.6754 -1.6754 -1.6717 -1.6717 0.0222 0.0222 0.0265 0.0265 0.0381 0.0381 0.0424 0.0424 0.0598 0.0598 0.0671 0.0671 0.0688 0.0688 0.0730 0.0730 0.1390 0.1390 0.1428 0.1428 0.1494 0.1494 0.1541 0.1541 0.8914 0.8914 1.1904 1.1904 1.3791 1.3791 1.5686 1.5686 4.3547 4.3547 4.5967 4.5967 4.6692 4.6692 4.8240 4.8240 5.4086 5.4086 5.6302 5.6302 5.7628 5.7628 5.8770 5.8770 6.0155 6.0155 6.1455 6.1455 6.2508 6.2508 6.4353 6.4353 6.5744 6.5744 6.6560 6.6560 6.8918 6.8918 6.9852 6.9852 7.0421 7.0421 7.2329 7.2329 7.2696 7.2696 7.3653 7.3653 7.4114 7.4114 7.4397 7.4397 7.5211 7.5211 7.6730 7.6730 7.8013 7.8013 7.9253 7.9253 8.0450 8.0450 8.2144 8.2144 8.2588 8.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.1364 0.1364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2789-0.2242 ( 20124 PWs) bands (ev): -35.3250 -35.3250 -35.3243 -35.3243 -35.3238 -35.3238 -35.3235 -35.3235 -35.3135 -35.3135 -35.3130 -35.3130 -35.3125 -35.3125 -35.3118 -35.3118 -35.3084 -35.3084 -35.3080 -35.3080 -35.3073 -35.3073 -35.3067 -35.3067 -16.5838 -16.5838 -16.5823 -16.5823 -16.5812 -16.5812 -16.5804 -16.5804 -16.5708 -16.5708 -16.5674 -16.5674 -16.5658 -16.5658 -16.5612 -16.5612 -16.5572 -16.5572 -16.5509 -16.5509 -16.5491 -16.5491 -16.5385 -16.5385 -16.2302 -16.2302 -16.2280 -16.2280 -16.2221 -16.2221 -16.2191 -16.2191 -16.2079 -16.2079 -16.2065 -16.2065 -16.2039 -16.2039 -16.2001 -16.2001 -16.1958 -16.1958 -16.1934 -16.1934 -16.1893 -16.1893 -16.1871 -16.1871 -16.1821 -16.1821 -16.1780 -16.1780 -16.1749 -16.1749 -16.1699 -16.1699 -16.1637 -16.1637 -16.1611 -16.1611 -16.1566 -16.1566 -16.1545 -16.1545 -16.1453 -16.1453 -16.1411 -16.1411 -16.1337 -16.1337 -16.1317 -16.1317 -1.7570 -1.7570 -1.7556 -1.7556 -1.7474 -1.7474 -1.7433 -1.7433 -1.6810 -1.6810 -1.6783 -1.6783 -1.6761 -1.6761 -1.6731 -1.6731 0.0145 0.0145 0.0157 0.0157 0.0275 0.0275 0.0419 0.0419 0.0625 0.0625 0.0690 0.0690 0.0769 0.0769 0.0788 0.0788 0.1425 0.1425 0.1448 0.1448 0.1491 0.1491 0.1519 0.1519 1.1064 1.1064 1.3208 1.3208 1.4178 1.4178 1.5408 1.5408 4.0997 4.0997 4.2119 4.2119 4.4661 4.4661 4.4917 4.4917 5.0957 5.0957 5.2396 5.2396 5.7714 5.7714 5.8805 5.8805 6.1827 6.1827 6.2664 6.2664 6.3419 6.3419 6.6498 6.6498 6.7291 6.7291 6.8026 6.8026 6.8958 6.8958 7.0153 7.0153 7.1842 7.1842 7.2439 7.2439 7.3111 7.3111 7.4314 7.4314 7.4776 7.4776 7.5478 7.5478 7.6220 7.6220 7.8058 7.8058 7.9722 7.9723 8.0492 8.0492 8.1097 8.1097 8.1561 8.1561 8.2284 8.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1997 0.1997 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6309 ev ! total energy = -1299.98706643 Ry Harris-Foulkes estimate = -1299.98706643 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -552.83811313 Ry hartree contribution = 325.16895240 Ry xc contribution = -272.48711887 Ry ewald contribution = -799.83024137 Ry smearing contrib. (-TS) = -0.00054545 Ry convergence has been achieved in 12 iterations Writing output data file Ca3Hg.save init_run : 13.36s CPU 9.30s WALL ( 1 calls) electrons : 518.09s CPU 418.40s WALL ( 1 calls) Called by init_run: wfcinit : 10.72s CPU 7.64s WALL ( 1 calls) potinit : 0.48s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 424.92s CPU 368.76s WALL ( 13 calls) sum_band : 78.81s CPU 41.43s WALL ( 13 calls) v_of_rho : 1.09s CPU 0.58s WALL ( 13 calls) v_h : 0.16s CPU 0.09s WALL ( 13 calls) v_xc : 0.93s CPU 0.49s WALL ( 13 calls) newd : 12.50s CPU 7.08s WALL ( 13 calls) mix_rho : 0.92s CPU 0.48s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.38s WALL ( 270 calls) cegterg : 412.32s CPU 362.22s WALL ( 130 calls) Called by sum_band: sum_band:bec : 8.88s CPU 4.50s WALL ( 130 calls) addusdens : 6.18s CPU 4.00s WALL ( 13 calls) Called by *egterg: h_psi : 234.22s CPU 182.15s WALL ( 989 calls) s_psi : 20.00s CPU 19.97s WALL ( 989 calls) g_psi : 0.14s CPU 0.20s WALL ( 849 calls) cdiaghg : 128.41s CPU 129.04s WALL ( 969 calls) cegterg:over : 14.74s CPU 14.71s WALL ( 849 calls) cegterg:upda : 10.70s CPU 10.65s WALL ( 849 calls) cegterg:last : 4.86s CPU 4.88s WALL ( 154 calls) cdiaghg:chol : 4.68s CPU 4.77s WALL ( 969 calls) cdiaghg:inve : 4.20s CPU 4.25s WALL ( 969 calls) cdiaghg:para : 8.91s CPU 9.15s WALL ( 1938 calls) Called by h_psi: h_psi:vloc : 203.64s CPU 151.45s WALL ( 989 calls) h_psi:vnl : 30.09s CPU 30.33s WALL ( 989 calls) add_vuspsi : 15.20s CPU 15.42s WALL ( 989 calls) General routines calbec : 26.47s CPU 20.85s WALL ( 1119 calls) fft : 2.68s CPU 1.40s WALL ( 397 calls) ffts : 0.27s CPU 0.14s WALL ( 104 calls) fftw : 242.56s CPU 169.29s WALL ( 385272 calls) interpolate : 0.82s CPU 0.42s WALL ( 104 calls) Parallel routines fft_scatter : 168.64s CPU 128.76s WALL ( 385773 calls) PWSCF : 9m 5.55s CPU 7m25.25s WALL This run was terminated on: 18:25:27 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=