Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:22 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 72 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 103 42 11 9385 2476 343 Max 104 43 13 9394 2509 350 Sum 7467 3093 821 676033 179911 24837 bravais-lattice index = 14 lattice parameter (alat) = 13.9934 a.u. unit-cell volume = 4719.0417 (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 = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.993421 celldm(2)= 1.150979 celldm(3)= 1.496286 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 1.150979 0.000000 ) a(3) = ( 0.000000 0.000000 1.496286 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.868826 -0.000000 ) b(3) = ( 0.000000 0.000000 0.668321 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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 ) ( -0.5754895 ) ( 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 ) ( -0.5754895 ) ( 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 0.2227738), wk = 0.0740741 k( 3) = ( 0.0000000 0.2896085 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2896085 0.2227738), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2227738), wk = 0.1481481 k( 7) = ( 0.3333333 0.2896085 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2896085 0.2227738), wk = 0.1481481 k( 9) = ( 0.0000000 0.2896085 -0.2227738), wk = 0.0740741 k( 10) = ( -0.3333333 0.2896085 -0.2227738), 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: 676033 G-vectors FFT dimensions: ( 96, 108, 135) Smooth grid: 179911 G-vectors FFT dimensions: ( 60, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.98 Mb ( 644, 202) NL pseudopotentials 2.67 Mb ( 322, 544) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9392) G-vector shells 0.04 Mb ( 4720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.94 Mb ( 644, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 167.90849, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 83.4 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 8.2 total cpu time spent up to now is 59.4 secs total energy = -1241.46288702 Ry Harris-Foulkes estimate = -1241.57348255 Ry estimated scf accuracy < 0.20224341 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 78.3 secs total energy = -1241.50436794 Ry Harris-Foulkes estimate = -1241.55068909 Ry estimated scf accuracy < 0.07558663 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 95.8 secs total energy = -1241.52223242 Ry Harris-Foulkes estimate = -1241.52887069 Ry estimated scf accuracy < 0.01483914 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 4.8 total cpu time spent up to now is 113.4 secs total energy = -1241.52633109 Ry Harris-Foulkes estimate = -1241.52693009 Ry estimated scf accuracy < 0.00220336 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 6.3 total cpu time spent up to now is 132.5 secs total energy = -1241.52661094 Ry Harris-Foulkes estimate = -1241.52686078 Ry estimated scf accuracy < 0.00065046 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 4.1 total cpu time spent up to now is 149.6 secs total energy = -1241.52662590 Ry Harris-Foulkes estimate = -1241.52697825 Ry estimated scf accuracy < 0.00229739 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.7 total cpu time spent up to now is 164.4 secs total energy = -1241.52679737 Ry Harris-Foulkes estimate = -1241.52680352 Ry estimated scf accuracy < 0.00001473 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 5.0 total cpu time spent up to now is 187.5 secs total energy = -1241.52680615 Ry Harris-Foulkes estimate = -1241.52680771 Ry estimated scf accuracy < 0.00000426 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.2 total cpu time spent up to now is 203.1 secs total energy = -1241.52680685 Ry Harris-Foulkes estimate = -1241.52680701 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.1 total cpu time spent up to now is 224.4 secs total energy = -1241.52680699 Ry Harris-Foulkes estimate = -1241.52680705 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 239.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22515 PWs) bands (ev): -29.8334 -29.8334 -29.8274 -29.8274 -29.8258 -29.8258 -29.8225 -29.8225 -29.8218 -29.8218 -29.8215 -29.8215 -29.8180 -29.8180 -29.8174 -29.8174 -29.7950 -29.7950 -29.7935 -29.7935 -29.7927 -29.7927 -29.7926 -29.7926 -12.6397 -12.6397 -12.6397 -12.6397 -12.6258 -12.6258 -12.6245 -12.6245 -12.6225 -12.6225 -12.6173 -12.6173 -12.6072 -12.6072 -12.5958 -12.5958 -12.5941 -12.5941 -12.5928 -12.5928 -12.5809 -12.5809 -12.5341 -12.5341 -11.5343 -11.5343 -11.5341 -11.5341 -11.5220 -11.5220 -11.5176 -11.5176 -11.5153 -11.5153 -11.5080 -11.5080 -11.5007 -11.5007 -11.4803 -11.4803 -11.4802 -11.4802 -11.4719 -11.4719 -11.4713 -11.4713 -11.4678 -11.4678 -11.4600 -11.4600 -11.4545 -11.4545 -11.4399 -11.4399 -11.4399 -11.4399 -11.4229 -11.4229 -11.4164 -11.4164 -11.4140 -11.4140 -11.4063 -11.4063 -11.3963 -11.3963 -11.3942 -11.3942 -11.3768 -11.3768 -11.3674 -11.3674 -1.7448 -1.7448 -1.7392 -1.7392 -1.7274 -1.7274 -1.7237 -1.7237 -1.6768 -1.6768 -1.6724 -1.6724 -1.6660 -1.6660 -1.6564 -1.6564 0.0350 0.0350 0.0401 0.0401 0.0677 0.0677 0.0731 0.0731 0.0845 0.0845 0.0938 0.0938 0.0992 0.0992 0.0999 0.0999 0.1445 0.1445 0.1481 0.1481 0.1604 0.1604 0.1711 0.1711 0.8730 0.8730 1.4202 1.4202 1.8248 1.8248 1.8885 1.8885 4.0114 4.0114 4.7344 4.7344 4.9617 4.9617 5.0399 5.0399 5.0729 5.0729 5.6692 5.6692 5.8799 5.8799 5.9769 5.9769 6.1661 6.1661 6.1813 6.1813 6.2817 6.2817 6.3745 6.3745 6.5932 6.5932 6.6147 6.6147 6.7329 6.7329 6.8003 6.8003 6.8508 6.8508 6.8855 6.8855 6.9893 6.9893 6.9931 6.9931 7.1227 7.1227 7.1639 7.1639 7.1674 7.1674 7.4160 7.4160 7.8671 7.8671 7.9289 7.9289 7.9786 7.9786 8.2164 8.2164 8.2771 8.2771 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 0.2735 0.2735 0.0721 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2228 ( 22496 PWs) bands (ev): -29.8322 -29.8322 -29.8293 -29.8293 -29.8253 -29.8253 -29.8239 -29.8239 -29.8203 -29.8203 -29.8200 -29.8200 -29.8186 -29.8186 -29.8183 -29.8183 -29.7945 -29.7945 -29.7938 -29.7938 -29.7927 -29.7927 -29.7927 -29.7927 -12.6379 -12.6379 -12.6369 -12.6369 -12.6323 -12.6323 -12.6287 -12.6287 -12.6173 -12.6173 -12.6135 -12.6135 -12.6102 -12.6102 -12.6049 -12.6049 -12.5950 -12.5950 -12.5936 -12.5936 -12.5621 -12.5621 -12.5419 -12.5419 -11.5390 -11.5390 -11.5308 -11.5308 -11.5239 -11.5239 -11.5208 -11.5208 -11.5111 -11.5111 -11.5108 -11.5108 -11.4948 -11.4948 -11.4932 -11.4932 -11.4809 -11.4809 -11.4785 -11.4785 -11.4685 -11.4685 -11.4647 -11.4647 -11.4562 -11.4562 -11.4393 -11.4393 -11.4387 -11.4387 -11.4289 -11.4289 -11.4271 -11.4271 -11.4234 -11.4234 -11.4189 -11.4189 -11.3972 -11.3972 -11.3951 -11.3951 -11.3878 -11.3878 -11.3847 -11.3847 -11.3779 -11.3779 -1.7435 -1.7435 -1.7407 -1.7407 -1.7265 -1.7265 -1.7247 -1.7247 -1.6765 -1.6765 -1.6741 -1.6741 -1.6628 -1.6628 -1.6581 -1.6581 0.0365 0.0365 0.0391 0.0391 0.0689 0.0689 0.0716 0.0716 0.0872 0.0872 0.0928 0.0928 0.0970 0.0970 0.0986 0.0986 0.1447 0.1447 0.1463 0.1463 0.1647 0.1647 0.1700 0.1700 0.9872 0.9872 1.2554 1.2554 1.8439 1.8439 1.8759 1.8759 4.2892 4.2892 4.7441 4.7441 4.7692 4.7692 4.8766 4.8766 5.1988 5.1988 5.6269 5.6269 5.7959 5.7959 6.0166 6.0166 6.1437 6.1437 6.1718 6.1718 6.3119 6.3119 6.3258 6.3258 6.5625 6.5625 6.6541 6.6541 6.7050 6.7050 6.7835 6.7835 6.9370 6.9370 6.9774 6.9774 6.9933 6.9933 7.0547 7.0547 7.1153 7.1153 7.1689 7.1689 7.3421 7.3421 7.3492 7.3492 7.5813 7.5813 7.6260 7.6260 7.9905 7.9905 8.1909 8.1910 8.2921 8.2922 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 0.7821 0.7821 0.0042 0.0042 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 k = 0.0000 0.2896-0.0000 ( 22462 PWs) bands (ev): -29.8317 -29.8317 -29.8282 -29.8282 -29.8261 -29.8261 -29.8233 -29.8233 -29.8219 -29.8219 -29.8217 -29.8217 -29.8175 -29.8175 -29.8173 -29.8173 -29.7944 -29.7944 -29.7933 -29.7933 -29.7932 -29.7932 -29.7928 -29.7928 -12.6415 -12.6415 -12.6408 -12.6408 -12.6251 -12.6251 -12.6236 -12.6236 -12.6171 -12.6171 -12.6158 -12.6158 -12.6138 -12.6138 -12.6009 -12.6009 -12.5925 -12.5925 -12.5848 -12.5848 -12.5723 -12.5723 -12.5456 -12.5456 -11.5328 -11.5328 -11.5317 -11.5317 -11.5243 -11.5243 -11.5216 -11.5216 -11.5093 -11.5093 -11.4987 -11.4987 -11.4935 -11.4935 -11.4857 -11.4857 -11.4806 -11.4806 -11.4760 -11.4760 -11.4732 -11.4732 -11.4674 -11.4674 -11.4626 -11.4626 -11.4598 -11.4598 -11.4360 -11.4360 -11.4261 -11.4261 -11.4237 -11.4237 -11.4166 -11.4166 -11.4088 -11.4088 -11.4066 -11.4066 -11.4036 -11.4036 -11.3958 -11.3958 -11.3862 -11.3862 -11.3734 -11.3734 -1.7411 -1.7411 -1.7358 -1.7358 -1.7324 -1.7324 -1.7281 -1.7281 -1.6733 -1.6733 -1.6693 -1.6693 -1.6669 -1.6669 -1.6600 -1.6600 0.0414 0.0414 0.0476 0.0476 0.0581 0.0581 0.0641 0.0641 0.0867 0.0867 0.0922 0.0922 0.1003 0.1003 0.1010 0.1010 0.1485 0.1485 0.1533 0.1533 0.1579 0.1579 0.1658 0.1658 1.0674 1.0674 1.5209 1.5209 1.5412 1.5412 1.7917 1.7917 4.2766 4.2766 4.6479 4.6479 4.7265 4.7265 4.9554 4.9554 5.3167 5.3167 5.4207 5.4207 5.7079 5.7079 5.8756 5.8756 6.1337 6.1337 6.2958 6.2958 6.4102 6.4102 6.5265 6.5265 6.6250 6.6250 6.6595 6.6595 6.7158 6.7158 6.8713 6.8713 6.9322 6.9322 6.9519 6.9519 7.0663 7.0663 7.0809 7.0809 7.1582 7.1582 7.3472 7.3472 7.5350 7.5350 7.5950 7.5950 7.6667 7.6667 7.7296 7.7296 7.9257 7.9257 7.9894 7.9894 8.1371 8.1373 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 0.9807 0.9807 0.0350 0.0350 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2228 ( 22480 PWs) bands (ev): -29.8307 -29.8307 -29.8281 -29.8281 -29.8274 -29.8274 -29.8253 -29.8253 -29.8202 -29.8202 -29.8200 -29.8200 -29.8182 -29.8182 -29.8181 -29.8181 -29.7941 -29.7941 -29.7935 -29.7935 -29.7931 -29.7931 -29.7929 -29.7929 -12.6391 -12.6391 -12.6381 -12.6381 -12.6320 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4.7901 4.7901 5.4072 5.4072 5.6272 5.6272 5.7405 5.7405 5.8418 5.8418 6.0391 6.0391 6.1191 6.1191 6.1872 6.1872 6.4512 6.4512 6.6182 6.6182 6.6990 6.6990 6.7451 6.7451 6.8358 6.8358 6.8804 6.8804 7.0642 7.0642 7.1035 7.1035 7.2117 7.2117 7.2468 7.2468 7.3151 7.3151 7.3466 7.3466 7.4571 7.4571 7.6191 7.6191 7.7321 7.7321 7.8630 7.8630 7.9864 7.9864 8.2162 8.2162 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 0.0566 0.0566 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22457 PWs) bands (ev): -29.8307 -29.8307 -29.8255 -29.8255 -29.8253 -29.8253 -29.8246 -29.8246 -29.8224 -29.8224 -29.8209 -29.8209 -29.8202 -29.8202 -29.8179 -29.8179 -29.7948 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0.1661 1.1265 1.1265 1.5258 1.5258 1.6693 1.6693 1.7541 1.7541 4.3139 4.3139 4.6338 4.6338 4.7366 4.7366 5.0524 5.0524 5.0976 5.0976 5.1826 5.1826 5.3895 5.3895 5.8986 5.8986 5.9476 5.9476 6.0540 6.0540 6.2705 6.2705 6.4264 6.4264 6.5792 6.5792 6.6546 6.6546 6.7506 6.7506 6.8334 6.8334 7.0297 7.0297 7.0510 7.0510 7.2003 7.2003 7.2382 7.2382 7.3345 7.3345 7.3900 7.3900 7.5109 7.5109 7.6435 7.6435 7.7064 7.7064 7.8336 7.8336 7.9329 7.9329 8.1089 8.1089 8.1293 8.1294 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 0.5122 0.5122 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2228 ( 22460 PWs) bands (ev): -29.8298 -29.8298 -29.8274 -29.8274 -29.8247 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0.0794 0.0849 0.0849 0.0883 0.0883 0.1017 0.1017 0.1045 0.1045 0.1489 0.1489 0.1515 0.1515 0.1610 0.1610 0.1659 0.1659 1.2179 1.2179 1.4182 1.4182 1.6898 1.6898 1.7348 1.7348 4.3359 4.3359 4.5078 4.5078 4.8000 4.8000 5.0773 5.0773 5.1368 5.1368 5.2383 5.2383 5.5765 5.5765 5.6015 5.6015 5.9768 5.9768 6.0539 6.0539 6.3741 6.3741 6.4745 6.4745 6.6004 6.6004 6.6788 6.6788 6.6940 6.6940 6.7767 6.7767 6.8220 6.8220 6.9737 6.9737 7.1048 7.1048 7.1903 7.1903 7.4515 7.4515 7.5817 7.5817 7.5987 7.5987 7.6859 7.6859 7.7011 7.7011 7.7284 7.7284 7.8527 7.8527 8.0833 8.0833 8.2029 8.2029 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 0.9996 0.9996 0.1811 0.1811 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.0000 ( 22459 PWs) bands (ev): -29.8295 -29.8295 -29.8269 -29.8269 -29.8244 -29.8244 -29.8240 -29.8240 -29.8229 -29.8229 -29.8224 -29.8224 -29.8193 -29.8193 -29.8183 -29.8183 -29.7943 -29.7943 -29.7937 -29.7937 -29.7931 -29.7931 -29.7929 -29.7929 -12.6373 -12.6373 -12.6324 -12.6324 -12.6245 -12.6245 -12.6220 -12.6220 -12.6202 -12.6202 -12.6103 -12.6103 -12.6092 -12.6092 -12.6052 -12.6052 -12.5916 -12.5916 -12.5841 -12.5841 -12.5792 -12.5792 -12.5592 -12.5592 -11.5275 -11.5275 -11.5244 -11.5244 -11.5195 -11.5195 -11.5136 -11.5136 -11.5047 -11.5047 -11.4992 -11.4992 -11.4939 -11.4939 -11.4899 -11.4899 -11.4868 -11.4868 -11.4826 -11.4826 -11.4719 -11.4719 -11.4659 -11.4659 -11.4589 -11.4589 -11.4528 -11.4528 -11.4403 -11.4403 -11.4260 -11.4260 -11.4211 -11.4211 -11.4186 -11.4186 -11.4110 -11.4110 -11.4071 -11.4071 -11.4036 -11.4036 -11.3979 -11.3979 -11.3942 -11.3942 -11.3827 -11.3827 -1.7426 -1.7426 -1.7398 -1.7398 -1.7309 -1.7309 -1.7275 -1.7275 -1.6705 -1.6705 -1.6683 -1.6683 -1.6661 -1.6661 -1.6623 -1.6623 0.0373 0.0373 0.0403 0.0403 0.0539 0.0539 0.0644 0.0644 0.0902 0.0902 0.0960 0.0960 0.0988 0.0988 0.1028 0.1028 0.1524 0.1524 0.1559 0.1559 0.1579 0.1579 0.1627 0.1627 1.2696 1.2696 1.5326 1.5326 1.6182 1.6182 1.7222 1.7222 4.3005 4.3005 4.4441 4.4441 4.5500 4.5500 4.8280 4.8280 4.9882 4.9882 5.1057 5.1057 5.7101 5.7101 5.8943 5.8943 6.0953 6.0953 6.3644 6.3644 6.4095 6.4095 6.5959 6.5959 6.6189 6.6189 6.6976 6.6976 6.8354 6.8354 6.8622 6.8622 7.0444 7.0444 7.1289 7.1289 7.1683 7.1683 7.1836 7.1836 7.3590 7.3590 7.4245 7.4245 7.4893 7.4893 7.5472 7.5472 7.6018 7.6018 7.7881 7.7881 7.9083 7.9083 8.0183 8.0184 8.1036 8.1036 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 0.2358 0.2358 0.0539 0.0539 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896 0.2228 ( 22479 PWs) bands (ev): -29.8286 -29.8286 -29.8266 -29.8266 -29.8262 -29.8262 -29.8248 -29.8248 -29.8217 -29.8217 -29.8208 -29.8208 -29.8199 -29.8199 -29.8190 -29.8190 -29.7941 -29.7941 -29.7938 -29.7938 -29.7931 -29.7931 -29.7930 -29.7930 -12.6361 -12.6361 -12.6327 -12.6327 -12.6310 -12.6310 -12.6282 -12.6282 -12.6118 -12.6118 -12.6111 -12.6111 -12.6077 -12.6077 -12.6021 -12.6021 -12.5892 -12.5892 -12.5832 -12.5832 -12.5772 -12.5772 -12.5648 -12.5648 -11.5338 -11.5338 -11.5267 -11.5267 -11.5207 -11.5207 -11.5182 -11.5182 -11.5048 -11.5048 -11.4994 -11.4994 -11.4934 -11.4934 -11.4914 -11.4914 -11.4834 -11.4834 -11.4715 -11.4715 -11.4643 -11.4643 -11.4590 -11.4590 -11.4551 -11.4551 -11.4500 -11.4500 -11.4442 -11.4442 -11.4321 -11.4321 -11.4267 -11.4267 -11.4195 -11.4195 -11.4137 -11.4137 -11.4083 -11.4083 -11.3989 -11.3989 -11.3983 -11.3983 -11.3935 -11.3935 -11.3870 -11.3870 -1.7421 -1.7421 -1.7405 -1.7405 -1.7308 -1.7308 -1.7279 -1.7279 -1.6711 -1.6711 -1.6677 -1.6677 -1.6659 -1.6659 -1.6620 -1.6620 0.0376 0.0376 0.0399 0.0399 0.0539 0.0539 0.0643 0.0643 0.0899 0.0899 0.0931 0.0931 0.1003 0.1003 0.1034 0.1034 0.1521 0.1521 0.1546 0.1546 0.1603 0.1603 0.1629 0.1629 1.3477 1.3477 1.5121 1.5121 1.5921 1.5921 1.6780 1.6780 4.3278 4.3278 4.3802 4.3802 4.5799 4.5799 4.6692 4.6692 5.1643 5.1643 5.2737 5.2737 5.7133 5.7133 5.8113 5.8113 6.1166 6.1166 6.2654 6.2654 6.3110 6.3110 6.5552 6.5552 6.6641 6.6641 6.6827 6.6827 6.8393 6.8393 6.8900 6.8900 7.0375 7.0375 7.0946 7.0946 7.1345 7.1345 7.2316 7.2316 7.2673 7.2673 7.3830 7.3830 7.4353 7.4353 7.5914 7.5914 7.7409 7.7409 7.8110 7.8110 7.8876 7.8876 7.9917 7.9917 8.1452 8.1452 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 0.8598 0.8598 0.0021 0.0021 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.2228 ( 22480 PWs) bands (ev): -29.8307 -29.8307 -29.8281 -29.8281 -29.8274 -29.8274 -29.8253 -29.8253 -29.8202 -29.8202 -29.8200 -29.8200 -29.8182 -29.8182 -29.8181 -29.8181 -29.7941 -29.7941 -29.7935 -29.7935 -29.7931 -29.7931 -29.7929 -29.7929 -12.6391 -12.6391 -12.6381 -12.6381 -12.6320 -12.6320 -12.6301 -12.6301 -12.6142 -12.6142 -12.6132 -12.6132 -12.6129 -12.6129 -12.6075 -12.6075 -12.5869 -12.5869 -12.5768 -12.5768 -12.5702 -12.5702 -12.5525 -12.5525 -11.5373 -11.5373 -11.5318 -11.5318 -11.5245 -11.5245 -11.5229 -11.5229 -11.5100 -11.5100 -11.5064 -11.5064 -11.4962 -11.4962 -11.4887 -11.4887 -11.4803 -11.4803 -11.4699 -11.4699 -11.4638 -11.4638 -11.4591 -11.4591 -11.4549 -11.4549 -11.4455 -11.4455 -11.4410 -11.4410 -11.4316 -11.4316 -11.4275 -11.4275 -11.4244 -11.4244 -11.4174 -11.4174 -11.4065 -11.4065 -11.3962 -11.3962 -11.3915 -11.3915 -11.3878 -11.3878 -11.3789 -11.3789 -1.7398 -1.7398 -1.7372 -1.7372 -1.7314 -1.7314 -1.7292 -1.7292 -1.6737 -1.6737 -1.6708 -1.6708 -1.6644 -1.6644 -1.6606 -1.6606 0.0431 0.0431 0.0461 0.0461 0.0596 0.0596 0.0626 0.0626 0.0894 0.0894 0.0941 0.0941 0.0960 0.0960 0.0989 0.0989 0.1482 0.1482 0.1510 0.1510 0.1617 0.1617 0.1661 0.1661 1.1693 1.1693 1.4030 1.4030 1.5852 1.5852 1.7204 1.7204 4.4682 4.4682 4.6763 4.6763 4.7107 4.7107 4.7901 4.7901 5.4072 5.4072 5.6272 5.6272 5.7405 5.7405 5.8418 5.8418 6.0391 6.0391 6.1191 6.1191 6.1872 6.1872 6.4512 6.4512 6.6182 6.6182 6.6990 6.6990 6.7451 6.7451 6.8358 6.8358 6.8804 6.8804 7.0642 7.0642 7.1035 7.1035 7.2117 7.2117 7.2468 7.2468 7.3151 7.3151 7.3466 7.3466 7.4571 7.4571 7.6191 7.6191 7.7321 7.7321 7.8630 7.8630 7.9864 7.9864 8.2162 8.2162 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 0.0566 0.0566 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2896-0.2228 ( 22479 PWs) bands (ev): -29.8286 -29.8286 -29.8266 -29.8266 -29.8262 -29.8262 -29.8248 -29.8248 -29.8217 -29.8217 -29.8208 -29.8208 -29.8199 -29.8199 -29.8190 -29.8190 -29.7941 -29.7941 -29.7938 -29.7938 -29.7931 -29.7931 -29.7930 -29.7930 -12.6361 -12.6361 -12.6327 -12.6327 -12.6310 -12.6310 -12.6282 -12.6282 -12.6118 -12.6118 -12.6111 -12.6111 -12.6077 -12.6077 -12.6021 -12.6021 -12.5892 -12.5892 -12.5832 -12.5832 -12.5772 -12.5772 -12.5648 -12.5648 -11.5338 -11.5338 -11.5267 -11.5267 -11.5207 -11.5207 -11.5182 -11.5182 -11.5048 -11.5048 -11.4994 -11.4994 -11.4934 -11.4934 -11.4913 -11.4913 -11.4834 -11.4834 -11.4715 -11.4715 -11.4643 -11.4643 -11.4590 -11.4590 -11.4551 -11.4551 -11.4500 -11.4500 -11.4442 -11.4442 -11.4321 -11.4321 -11.4267 -11.4267 -11.4195 -11.4195 -11.4137 -11.4137 -11.4083 -11.4083 -11.3989 -11.3989 -11.3983 -11.3983 -11.3935 -11.3935 -11.3870 -11.3870 -1.7421 -1.7421 -1.7405 -1.7405 -1.7308 -1.7308 -1.7279 -1.7279 -1.6711 -1.6711 -1.6677 -1.6677 -1.6659 -1.6659 -1.6620 -1.6620 0.0376 0.0376 0.0399 0.0399 0.0539 0.0539 0.0643 0.0643 0.0899 0.0899 0.0931 0.0931 0.1003 0.1003 0.1034 0.1034 0.1521 0.1521 0.1546 0.1546 0.1603 0.1603 0.1629 0.1629 1.3477 1.3477 1.5121 1.5121 1.5921 1.5921 1.6780 1.6780 4.3278 4.3278 4.3802 4.3802 4.5799 4.5799 4.6692 4.6692 5.1643 5.1643 5.2737 5.2737 5.7133 5.7133 5.8113 5.8113 6.1166 6.1166 6.2654 6.2654 6.3110 6.3110 6.5552 6.5552 6.6641 6.6641 6.6827 6.6827 6.8393 6.8393 6.8900 6.8900 7.0375 7.0375 7.0946 7.0946 7.1345 7.1345 7.2316 7.2316 7.2673 7.2673 7.3830 7.3830 7.4353 7.4353 7.5914 7.5914 7.7409 7.7409 7.8110 7.8110 7.8876 7.8876 7.9917 7.9917 8.1452 8.1452 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 0.8598 0.8598 0.0021 0.0021 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5799 ev ! total energy = -1241.52680700 Ry Harris-Foulkes estimate = -1241.52680701 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.48089973 Ry hartree contribution = 263.49695786 Ry xc contribution = -347.23111816 Ry ewald contribution = -744.31077133 Ry smearing contrib. (-TS) = -0.00097564 Ry convergence has been achieved in 11 iterations Writing output data file Sr3Hg.save init_run : 7.04s CPU 7.31s WALL ( 1 calls) electrons : 224.08s CPU 229.73s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 6.04s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 193.83s CPU 195.26s WALL ( 12 calls) sum_band : 25.95s CPU 28.15s WALL ( 12 calls) v_of_rho : 0.25s CPU 0.27s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.22s CPU 0.25s WALL ( 12 calls) newd : 3.96s CPU 6.07s WALL ( 12 calls) mix_rho : 0.18s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.40s WALL ( 250 calls) cegterg : 185.97s CPU 187.31s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.55s CPU 2.55s WALL ( 120 calls) addusdens : 2.64s CPU 4.65s WALL ( 12 calls) Called by *egterg: h_psi : 108.96s CPU 109.97s WALL ( 658 calls) s_psi : 16.67s CPU 16.63s WALL ( 658 calls) g_psi : 0.11s CPU 0.17s WALL ( 528 calls) cdiaghg : 41.96s CPU 42.17s WALL ( 638 calls) cegterg:over : 9.10s CPU 9.03s WALL ( 528 calls) cegterg:upda : 6.90s CPU 6.84s WALL ( 528 calls) cegterg:last : 2.61s CPU 2.59s WALL ( 120 calls) cdiaghg:chol : 2.18s CPU 2.28s WALL ( 638 calls) cdiaghg:inve : 1.92s CPU 1.83s WALL ( 638 calls) cdiaghg:para : 3.39s CPU 3.56s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 83.94s CPU 85.04s WALL ( 658 calls) h_psi:vnl : 24.63s CPU 24.56s WALL ( 658 calls) add_vuspsi : 12.62s CPU 12.67s WALL ( 658 calls) General routines calbec : 16.34s CPU 16.16s WALL ( 778 calls) fft : 0.76s CPU 0.79s WALL ( 366 calls) ffts : 0.06s CPU 0.07s WALL ( 96 calls) fftw : 93.04s CPU 94.09s WALL ( 315904 calls) interpolate : 0.24s CPU 0.26s WALL ( 96 calls) Parallel routines fft_scatter : 49.60s CPU 50.35s WALL ( 316366 calls) PWSCF : 4m 0.28s CPU 4m 8.75s WALL This run was terminated on: 0:43:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=