Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:54 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 123 70 19 10657 4528 651 Max 124 71 21 10660 4561 656 Sum 4459 2525 699 383715 163561 23481 bravais-lattice index = 14 lattice parameter (alat) = 11.8694 a.u. unit-cell volume = 3878.8109 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 11.869369 celldm(2)= 1.224327 celldm(3)= 1.894603 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 1.224327 0.000000 ) a(3) = ( 0.000000 0.000000 1.894603 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.816775 -0.000000 ) b(3) = ( 0.000000 0.000000 0.527815 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 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 ) ( 0.6121637 ) ( 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 ) ( -0.6121637 ) ( 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1759384), wk = 0.0555556 k( 3) = ( 0.0000000 0.2722583 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2722583 0.1759384), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1759384), wk = 0.1111111 k( 7) = ( 0.2500000 0.2722583 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2722583 0.1759384), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1759384), wk = 0.0555556 k( 11) = ( -0.5000000 0.2722583 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2722583 0.1759384), wk = 0.0555556 k( 13) = ( 0.0000000 0.2722583 -0.1759384), wk = 0.0555556 k( 14) = ( -0.2500000 0.2722583 -0.1759384), wk = 0.1111111 k( 15) = ( 0.5000000 0.2722583 -0.1759384), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 383715 G-vectors FFT dimensions: ( 72, 90, 135) Smooth grid: 163561 G-vectors FFT dimensions: ( 54, 64, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.90 Mb ( 1160, 164) NL pseudopotentials 5.81 Mb ( 580, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10658) G-vector shells 0.04 Mb ( 5241) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.61 Mb ( 1160, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 3.28 Mb ( 656, 2, 164) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.99764, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.3 total cpu time spent up to now is 58.8 secs total energy = -605.18083596 Ry Harris-Foulkes estimate = -605.70207232 Ry estimated scf accuracy < 0.92455005 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 5.0 total cpu time spent up to now is 88.3 secs total energy = -605.27867669 Ry Harris-Foulkes estimate = -605.57906083 Ry estimated scf accuracy < 0.54912321 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 113.6 secs total energy = -605.42075309 Ry Harris-Foulkes estimate = -605.44617543 Ry estimated scf accuracy < 0.05723285 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 5.3 negative rho (up, down): 1.559E-05 0.000E+00 total cpu time spent up to now is 141.4 secs total energy = -605.43377570 Ry Harris-Foulkes estimate = -605.43449220 Ry estimated scf accuracy < 0.00202454 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 10.0 negative rho (up, down): 4.640E-05 0.000E+00 total cpu time spent up to now is 179.9 secs total energy = -605.43430493 Ry Harris-Foulkes estimate = -605.43440668 Ry estimated scf accuracy < 0.00023215 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 negative rho (up, down): 5.324E-05 0.000E+00 total cpu time spent up to now is 202.6 secs total energy = -605.43435562 Ry Harris-Foulkes estimate = -605.43436381 Ry estimated scf accuracy < 0.00002054 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 negative rho (up, down): 5.573E-05 0.000E+00 total cpu time spent up to now is 225.4 secs total energy = -605.43436027 Ry Harris-Foulkes estimate = -605.43436009 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 negative rho (up, down): 5.596E-05 0.000E+00 total cpu time spent up to now is 253.2 secs total energy = -605.43436040 Ry Harris-Foulkes estimate = -605.43436042 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 2.0 negative rho (up, down): 5.602E-05 0.000E+00 total cpu time spent up to now is 275.4 secs total energy = -605.43436041 Ry Harris-Foulkes estimate = -605.43436042 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-12, avg # of iterations = 2.0 negative rho (up, down): 5.605E-05 0.000E+00 total cpu time spent up to now is 298.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20475 PWs) bands (ev): -14.9260 -14.9260 -14.8403 -14.8403 -14.6027 -14.6027 -14.5692 -14.5692 -14.4712 -14.4712 -14.4595 -14.4595 -14.4587 -14.4587 -14.4114 -14.4114 -13.9423 -13.9423 -13.8011 -13.8011 -13.7778 -13.7778 -13.7209 -13.7209 -13.6019 -13.6019 -13.5871 -13.5871 -13.5750 -13.5750 -13.5271 -13.5271 -6.2799 -6.2799 -6.2484 -6.2484 -5.9888 -5.9888 -5.6359 -5.6359 -5.1430 -5.1430 -5.0521 -5.0521 -4.9096 -4.9096 -4.8076 -4.8076 -3.9969 -3.9969 -3.9670 -3.9670 -3.8371 -3.8371 -3.6216 -3.6216 -3.5961 -3.5961 -3.4107 -3.4107 -3.3117 -3.3117 -3.2191 -3.2191 -3.2076 -3.2076 -2.9252 -2.9252 -2.9134 -2.9134 -2.8937 -2.8937 -2.8540 -2.8540 -2.7989 -2.7989 -2.5719 -2.5719 -2.5335 -2.5335 -2.1579 -2.1579 -2.0457 -2.0457 -1.5602 -1.5602 -1.5525 -1.5525 -1.4192 -1.4192 -1.3878 -1.3878 -1.1578 -1.1578 -1.1462 -1.1462 -1.0554 -1.0554 -0.9813 -0.9813 -0.9289 -0.9289 -0.9003 -0.9003 -0.8562 -0.8562 -0.8495 -0.8495 -0.8307 -0.8307 -0.7885 -0.7885 -0.6915 -0.6915 -0.6585 -0.6585 -0.5950 -0.5950 -0.4496 -0.4496 -0.4051 -0.4051 -0.2055 -0.2055 -0.1674 -0.1674 0.0387 0.0387 0.3197 0.3197 0.4380 0.4380 0.6215 0.6215 0.8062 0.8062 3.4400 3.4400 3.5742 3.5742 4.1647 4.1647 4.1890 4.1890 5.9471 5.9471 6.0522 6.0522 6.1358 6.1358 6.2402 6.2402 7.0199 7.0199 7.6314 7.6314 7.6636 7.6636 7.6940 7.6940 7.8587 7.8600 8.0042 8.0045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1759 ( 20446 PWs) bands (ev): -14.9064 -14.9064 -14.8638 -14.8638 -14.5948 -14.5948 -14.5780 -14.5780 -14.4591 -14.4591 -14.4587 -14.4587 -14.4572 -14.4572 -14.4274 -14.4274 -13.9054 -13.9054 -13.8350 -13.8350 -13.7640 -13.7640 -13.7357 -13.7357 -13.5832 -13.5832 -13.5818 -13.5818 -13.5773 -13.5773 -13.5445 -13.5445 -6.2720 -6.2720 -6.2563 -6.2563 -5.9090 -5.9090 -5.7339 -5.7339 -5.0699 -5.0699 -5.0179 -5.0179 -4.9467 -4.9467 -4.9043 -4.9043 -3.9635 -3.9635 -3.8892 -3.8892 -3.8838 -3.8838 -3.7242 -3.7242 -3.5399 -3.5399 -3.4450 -3.4450 -3.2125 -3.2125 -3.1812 -3.1812 -3.1446 -3.1446 -3.0543 -3.0543 -2.9668 -2.9668 -2.9443 -2.9443 -2.7977 -2.7977 -2.7508 -2.7508 -2.5914 -2.5914 -2.5712 -2.5712 -2.1316 -2.1316 -2.0754 -2.0754 -1.5599 -1.5599 -1.5565 -1.5565 -1.3145 -1.3145 -1.2647 -1.2647 -1.1181 -1.1181 -1.0921 -1.0921 -1.0407 -1.0407 -1.0261 -1.0261 -0.9725 -0.9725 -0.9060 -0.9060 -0.8623 -0.8623 -0.8511 -0.8511 -0.8232 -0.8232 -0.8017 -0.8017 -0.7724 -0.7724 -0.7295 -0.7295 -0.5979 -0.5979 -0.4892 -0.4892 -0.3709 -0.3709 -0.2356 -0.2356 -0.1408 -0.1408 -0.0250 -0.0250 0.3603 0.3603 0.4190 0.4190 0.6658 0.6658 0.7594 0.7594 3.4751 3.4751 3.5421 3.5421 4.1859 4.1859 4.1981 4.1981 5.9671 5.9671 6.0194 6.0194 6.2197 6.2197 6.2758 6.2758 7.1759 7.1759 7.4954 7.4954 7.7659 7.7659 7.8651 7.8651 7.8705 7.8705 7.9155 7.9155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2723-0.0000 ( 20454 PWs) bands (ev): -14.8645 -14.8645 -14.7863 -14.7863 -14.7152 -14.7152 -14.6590 -14.6590 -14.4566 -14.4566 -14.4421 -14.4421 -14.4177 -14.4177 -14.4060 -14.4060 -13.9072 -13.9072 -13.8275 -13.8275 -13.7808 -13.7808 -13.7406 -13.7406 -13.5947 -13.5947 -13.5813 -13.5813 -13.5628 -13.5628 -13.5354 -13.5354 -6.1803 -6.1803 -6.1472 -6.1472 -6.0490 -6.0490 -5.8396 -5.8396 -5.0379 -5.0379 -4.9834 -4.9834 -4.9318 -4.9318 -4.8649 -4.8649 -3.9343 -3.9343 -3.9182 -3.9182 -3.8557 -3.8557 -3.7442 -3.7442 -3.5227 -3.5227 -3.3355 -3.3355 -3.3259 -3.3259 -3.2155 -3.2155 -3.1869 -3.1869 -3.0881 -3.0881 -3.0336 -3.0336 -3.0155 -3.0155 -2.6140 -2.6140 -2.5346 -2.5346 -2.3771 -2.3771 -2.3410 -2.3410 -2.1879 -2.1879 -2.1156 -2.1156 -1.8995 -1.8995 -1.8732 -1.8732 -1.3136 -1.3136 -1.2824 -1.2824 -1.2534 -1.2534 -1.2280 -1.2280 -1.0463 -1.0463 -1.0411 -1.0411 -0.9843 -0.9843 -0.9747 -0.9747 -0.9211 -0.9211 -0.8590 -0.8590 -0.8091 -0.8091 -0.7984 -0.7984 -0.7595 -0.7595 -0.6695 -0.6695 -0.6142 -0.6142 -0.4846 -0.4846 -0.2959 -0.2959 -0.2184 -0.2184 -0.0705 -0.0705 0.0094 0.0094 0.3781 0.3781 0.5184 0.5184 0.5405 0.5405 0.7077 0.7077 3.7220 3.7220 3.8139 3.8139 4.0919 4.0919 4.1083 4.1083 6.0996 6.0996 6.1284 6.1284 6.1549 6.1549 6.2345 6.2345 7.3542 7.3542 7.6397 7.6397 7.6602 7.6602 7.7450 7.7450 7.8835 7.8835 8.1030 8.1034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2723 0.1759 ( 20418 PWs) bands (ev): -14.8465 -14.8465 -14.8076 -14.8076 -14.7021 -14.7021 -14.6740 -14.6740 -14.4446 -14.4446 -14.4361 -14.4361 -14.4239 -14.4239 -14.4194 -14.4194 -13.8742 -13.8742 -13.8111 -13.8111 -13.8050 -13.8050 -13.7615 -13.7615 -13.5790 -13.5790 -13.5766 -13.5766 -13.5671 -13.5671 -13.5493 -13.5493 -6.1694 -6.1694 -6.1528 -6.1528 -5.9945 -5.9945 -5.8884 -5.8884 -5.0138 -5.0138 -4.9792 -4.9792 -4.9536 -4.9536 -4.9264 -4.9264 -3.8944 -3.8944 -3.8765 -3.8765 -3.8609 -3.8609 -3.7739 -3.7739 -3.4752 -3.4752 -3.3804 -3.3804 -3.2904 -3.2904 -3.1927 -3.1927 -3.1673 -3.1673 -3.1145 -3.1145 -3.0808 -3.0808 -3.0492 -3.0492 -2.5765 -2.5765 -2.5394 -2.5394 -2.3900 -2.3900 -2.3683 -2.3683 -2.1749 -2.1749 -2.1403 -2.1403 -1.8995 -1.8995 -1.8851 -1.8851 -1.2442 -1.2442 -1.2389 -1.2389 -1.2281 -1.2281 -1.1271 -1.1271 -1.0559 -1.0559 -1.0344 -1.0344 -0.9867 -0.9867 -0.9429 -0.9429 -0.9250 -0.9250 -0.8843 -0.8843 -0.8574 -0.8574 -0.7884 -0.7884 -0.7610 -0.7610 -0.7248 -0.7248 -0.6774 -0.6774 -0.5516 -0.5516 -0.2314 -0.2314 -0.1560 -0.1560 -0.1213 -0.1213 -0.0443 -0.0443 0.4154 0.4154 0.4878 0.4878 0.5777 0.5777 0.6635 0.6635 3.7464 3.7464 3.7923 3.7923 4.1024 4.1024 4.1135 4.1135 6.1068 6.1068 6.1256 6.1256 6.2049 6.2049 6.2559 6.2559 7.4138 7.4138 7.5305 7.5306 7.7108 7.7108 7.8861 7.8861 7.9668 7.9668 8.0026 8.0028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 20430 PWs) bands (ev): -14.8774 -14.8774 -14.7987 -14.7987 -14.6264 -14.6264 -14.6231 -14.6231 -14.4669 -14.4669 -14.4596 -14.4596 -14.4596 -14.4596 -14.4342 -14.4342 -13.9064 -13.9064 -13.7831 -13.7831 -13.7678 -13.7678 -13.7438 -13.7438 -13.6123 -13.6123 -13.5955 -13.5955 -13.5841 -13.5841 -13.5491 -13.5491 -6.2266 -6.2266 -6.1620 -6.1620 -6.0279 -6.0279 -5.7391 -5.7391 -5.1534 -5.1534 -5.0860 -5.0860 -4.8985 -4.8985 -4.8386 -4.8386 -3.9383 -3.9383 -3.9333 -3.9333 -3.7539 -3.7539 -3.6200 -3.6200 -3.5457 -3.5457 -3.3592 -3.3592 -3.3451 -3.3451 -3.2956 -3.2956 -3.2688 -3.2688 -3.2298 -3.2298 -2.9959 -2.9959 -2.9784 -2.9784 -2.7330 -2.7330 -2.6351 -2.6351 -2.6034 -2.6034 -2.5028 -2.5028 -1.8308 -1.8308 -1.7604 -1.7604 -1.5490 -1.5490 -1.5303 -1.5303 -1.3897 -1.3897 -1.3884 -1.3884 -1.2713 -1.2713 -1.2203 -1.2203 -1.1548 -1.1548 -1.1069 -1.1069 -1.0925 -1.0925 -1.0621 -1.0621 -0.8234 -0.8234 -0.7987 -0.7987 -0.7621 -0.7621 -0.7273 -0.7273 -0.7002 -0.7002 -0.6390 -0.6390 -0.6247 -0.6247 -0.4666 -0.4666 -0.3313 -0.3313 -0.1795 -0.1795 -0.1191 -0.1191 -0.0536 -0.0536 0.4628 0.4628 0.5064 0.5064 0.5530 0.5530 0.7377 0.7377 3.5257 3.5257 3.6291 3.6291 3.9958 3.9958 4.0132 4.0132 6.0808 6.0808 6.1692 6.1692 6.2250 6.2250 6.3033 6.3033 7.0414 7.0414 7.6411 7.6411 7.7967 7.7967 7.8654 7.8654 7.8787 7.8787 7.8921 7.8921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1759 ( 20439 PWs) bands (ev): -14.8592 -14.8592 -14.8200 -14.8200 -14.6239 -14.6239 -14.6224 -14.6224 -14.4624 -14.4624 -14.4599 -14.4599 -14.4591 -14.4591 -14.4453 -14.4453 -13.8733 -13.8733 -13.8117 -13.8117 -13.7595 -13.7595 -13.7466 -13.7466 -13.5988 -13.5988 -13.5925 -13.5925 -13.5873 -13.5873 -13.5662 -13.5662 -6.2106 -6.2106 -6.1783 -6.1783 -5.9605 -5.9605 -5.8166 -5.8166 -5.0839 -5.0839 -5.0428 -5.0428 -4.9503 -4.9503 -4.9271 -4.9271 -3.8959 -3.8959 -3.8567 -3.8567 -3.8043 -3.8043 -3.7047 -3.7047 -3.5245 -3.5245 -3.4176 -3.4176 -3.3497 -3.3497 -3.3261 -3.3261 -3.2082 -3.2082 -3.0897 -3.0897 -3.0477 -3.0477 -3.0019 -3.0019 -2.7147 -2.7147 -2.6543 -2.6543 -2.5923 -2.5923 -2.5355 -2.5355 -1.8230 -1.8230 -1.7864 -1.7864 -1.5433 -1.5433 -1.5328 -1.5328 -1.3314 -1.3314 -1.3152 -1.3152 -1.2502 -1.2502 -1.2119 -1.2119 -1.1206 -1.1206 -1.0905 -1.0905 -1.0800 -1.0800 -1.0645 -1.0645 -0.8743 -0.8743 -0.8365 -0.8365 -0.7488 -0.7488 -0.7348 -0.7348 -0.7072 -0.7072 -0.6659 -0.6659 -0.6065 -0.6065 -0.5126 -0.5126 -0.3002 -0.3002 -0.1920 -0.1920 -0.1700 -0.1700 -0.1089 -0.1089 0.4790 0.4790 0.5012 0.5012 0.6000 0.6000 0.6930 0.6930 3.5559 3.5559 3.6079 3.6079 4.0132 4.0132 4.0221 4.0221 6.1166 6.1166 6.1889 6.1889 6.2520 6.2520 6.3229 6.3229 7.2680 7.2680 7.7356 7.7356 7.8213 7.8214 7.8236 7.8236 7.8385 7.8385 7.9262 7.9262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2723-0.0000 ( 20428 PWs) bands (ev): -14.8235 -14.8235 -14.7547 -14.7547 -14.7001 -14.7001 -14.6646 -14.6646 -14.4800 -14.4800 -14.4579 -14.4579 -14.4470 -14.4470 -14.4286 -14.4286 -13.8761 -13.8761 -13.8085 -13.8085 -13.7708 -13.7708 -13.7508 -13.7508 -13.6070 -13.6070 -13.5927 -13.5927 -13.5768 -13.5768 -13.5555 -13.5555 -6.1140 -6.1140 -6.1104 -6.1104 -6.0444 -6.0444 -5.8679 -5.8679 -5.0722 -5.0722 -5.0247 -5.0247 -4.9457 -4.9457 -4.9017 -4.9017 -3.9157 -3.9157 -3.8936 -3.8936 -3.8211 -3.8211 -3.7444 -3.7444 -3.4611 -3.4611 -3.3574 -3.3574 -3.3108 -3.3108 -3.2390 -3.2390 -3.1985 -3.1985 -3.1603 -3.1603 -3.0548 -3.0548 -3.0079 -3.0079 -2.6686 -2.6686 -2.6405 -2.6405 -2.4416 -2.4416 -2.4342 -2.4342 -2.0546 -2.0546 -1.9615 -1.9615 -1.8152 -1.8152 -1.7887 -1.7887 -1.2693 -1.2693 -1.2427 -1.2427 -1.2297 -1.2297 -1.2197 -1.2197 -1.1026 -1.1026 -1.0827 -1.0827 -1.0252 -1.0252 -0.9956 -0.9956 -0.8864 -0.8864 -0.8472 -0.8472 -0.7767 -0.7767 -0.7499 -0.7499 -0.6832 -0.6832 -0.6612 -0.6612 -0.6425 -0.6425 -0.5303 -0.5303 -0.2709 -0.2709 -0.2115 -0.2115 -0.1073 -0.1073 -0.0801 -0.0801 0.4627 0.4627 0.5272 0.5272 0.5498 0.5498 0.6765 0.6765 3.7075 3.7075 3.7706 3.7706 3.9456 3.9456 3.9583 3.9583 6.2215 6.2215 6.2330 6.2330 6.2670 6.2670 6.3241 6.3241 7.3616 7.3616 7.7191 7.7191 7.7806 7.7806 7.9221 7.9221 7.9393 7.9393 8.0918 8.0918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2723 0.1759 ( 20418 PWs) bands (ev): -14.8074 -14.8074 -14.7730 -14.7730 -14.6907 -14.6907 -14.6728 -14.6728 -14.4734 -14.4734 -14.4564 -14.4564 -14.4520 -14.4520 -14.4376 -14.4376 -13.8471 -13.8471 -13.7943 -13.7943 -13.7910 -13.7910 -13.7614 -13.7614 -13.5962 -13.5962 -13.5902 -13.5902 -13.5819 -13.5819 -13.5694 -13.5694 -6.1100 -6.1100 -6.1082 -6.1082 -5.9977 -5.9977 -5.9085 -5.9085 -5.0455 -5.0455 -5.0150 -5.0150 -4.9746 -4.9746 -4.9583 -4.9583 -3.8636 -3.8636 -3.8558 -3.8558 -3.8128 -3.8128 -3.7542 -3.7542 -3.4682 -3.4682 -3.3907 -3.3907 -3.3726 -3.3726 -3.3352 -3.3352 -3.1450 -3.1450 -3.0747 -3.0747 -3.0403 -3.0403 -3.0013 -3.0013 -2.6657 -2.6657 -2.6484 -2.6484 -2.4539 -2.4539 -2.4465 -2.4465 -2.0350 -2.0350 -1.9884 -1.9884 -1.8135 -1.8135 -1.7981 -1.7981 -1.2765 -1.2765 -1.2331 -1.2331 -1.1704 -1.1704 -1.1345 -1.1345 -1.0980 -1.0980 -1.0725 -1.0725 -1.0291 -1.0291 -1.0067 -1.0067 -0.8606 -0.8606 -0.8414 -0.8414 -0.7706 -0.7706 -0.7437 -0.7437 -0.7347 -0.7347 -0.6798 -0.6798 -0.6618 -0.6618 -0.5681 -0.5681 -0.2473 -0.2473 -0.1972 -0.1972 -0.1588 -0.1588 -0.1257 -0.1257 0.4864 0.4864 0.5281 0.5281 0.5664 0.5664 0.6401 0.6401 3.7271 3.7271 3.7589 3.7589 3.9556 3.9556 3.9637 3.9637 6.2342 6.2342 6.2589 6.2589 6.2814 6.2814 6.3340 6.3340 7.5160 7.5160 7.6959 7.6959 7.7629 7.7629 7.8566 7.8566 7.9861 7.9861 8.0941 8.0941 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 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3.7728 3.7728 6.2673 6.2673 6.2673 6.2673 6.3580 6.3580 6.3580 6.3580 7.5582 7.5582 7.5582 7.5583 7.8804 7.8804 7.8804 7.8804 7.9844 7.9844 7.9844 7.9844 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 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0.5837 0.5943 0.5943 3.7584 3.7584 3.7610 3.7610 3.7720 3.7720 3.7747 3.7747 6.3572 6.3572 6.3585 6.3585 6.4020 6.4020 6.4034 6.4034 7.6685 7.6685 7.6707 7.6707 7.8369 7.8369 7.8396 7.8396 8.1061 8.1061 8.1079 8.1079 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 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-14.7730 -14.6907 -14.6907 -14.6728 -14.6728 -14.4734 -14.4734 -14.4564 -14.4564 -14.4520 -14.4520 -14.4376 -14.4376 -13.8471 -13.8471 -13.7943 -13.7943 -13.7910 -13.7910 -13.7614 -13.7614 -13.5962 -13.5962 -13.5902 -13.5902 -13.5819 -13.5819 -13.5694 -13.5694 -6.1101 -6.1101 -6.1082 -6.1082 -5.9978 -5.9978 -5.9084 -5.9084 -5.0455 -5.0455 -5.0151 -5.0151 -4.9746 -4.9746 -4.9583 -4.9583 -3.8636 -3.8636 -3.8559 -3.8559 -3.8128 -3.8128 -3.7542 -3.7542 -3.4682 -3.4682 -3.3907 -3.3907 -3.3726 -3.3726 -3.3352 -3.3352 -3.1450 -3.1450 -3.0747 -3.0747 -3.0403 -3.0403 -3.0013 -3.0013 -2.6657 -2.6657 -2.6484 -2.6484 -2.4539 -2.4539 -2.4465 -2.4465 -2.0350 -2.0350 -1.9884 -1.9884 -1.8136 -1.8136 -1.7981 -1.7981 -1.2765 -1.2765 -1.2331 -1.2331 -1.1704 -1.1704 -1.1345 -1.1345 -1.0980 -1.0980 -1.0725 -1.0725 -1.0291 -1.0291 -1.0067 -1.0067 -0.8606 -0.8606 -0.8414 -0.8414 -0.7706 -0.7706 -0.7437 -0.7437 -0.7347 -0.7347 -0.6798 -0.6798 -0.6618 -0.6618 -0.5681 -0.5681 -0.2473 -0.2473 -0.1972 -0.1972 -0.1588 -0.1588 -0.1257 -0.1257 0.4864 0.4864 0.5281 0.5281 0.5664 0.5664 0.6401 0.6401 3.7271 3.7271 3.7589 3.7589 3.9555 3.9555 3.9638 3.9638 6.2343 6.2343 6.2589 6.2589 6.2813 6.2813 6.3341 6.3341 7.5159 7.5159 7.6958 7.6958 7.7629 7.7629 7.8567 7.8567 7.9861 7.9861 8.0940 8.0941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.2723-0.1759 ( 20452 PWs) bands (ev): -14.7204 -14.7204 -14.7204 -14.7204 -14.7053 -14.7053 -14.7052 -14.7052 -14.4826 -14.4826 -14.4825 -14.4825 -14.4780 -14.4780 -14.4779 -14.4779 -13.7900 -13.7900 -13.7900 -13.7900 -13.7743 -13.7743 -13.7743 -13.7743 -13.6061 -13.6061 -13.6061 -13.6061 -13.5992 -13.5992 -13.5992 -13.5992 -6.0327 -6.0327 -6.0308 -6.0308 -5.9897 -5.9897 -5.9875 -5.9875 -5.0627 -5.0627 -5.0618 -5.0618 -4.9958 -4.9958 -4.9951 -4.9951 -3.8271 -3.8271 -3.8199 -3.8199 -3.7724 -3.7724 -3.7638 -3.7638 -3.4425 -3.4425 -3.4358 -3.4358 -3.4005 -3.4005 -3.3888 -3.3888 -3.0921 -3.0921 -3.0792 -3.0792 -3.0301 -3.0301 -3.0230 -3.0230 -2.6789 -2.6789 -2.6619 -2.6619 -2.6211 -2.6211 -2.6045 -2.6045 -1.7671 -1.7671 -1.7636 -1.7636 -1.7412 -1.7412 -1.7381 -1.7381 -1.2448 -1.2448 -1.2411 -1.2411 -1.2306 -1.2306 -1.2273 -1.2273 -1.1170 -1.1170 -1.1161 -1.1161 -1.0742 -1.0742 -1.0733 -1.0733 -0.8041 -0.8041 -0.8000 -0.8000 -0.7698 -0.7698 -0.7696 -0.7696 -0.6255 -0.6255 -0.6122 -0.6122 -0.5968 -0.5968 -0.5869 -0.5869 -0.2370 -0.2370 -0.2267 -0.2267 -0.2177 -0.2177 -0.2054 -0.2054 0.5524 0.5524 0.5622 0.5622 0.5837 0.5837 0.5943 0.5943 3.7584 3.7584 3.7610 3.7610 3.7720 3.7720 3.7747 3.7747 6.3571 6.3571 6.3585 6.3585 6.4020 6.4020 6.4034 6.4034 7.6684 7.6684 7.6706 7.6706 7.8371 7.8371 7.8398 7.8398 8.1061 8.1061 8.1079 8.1079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3828 ev ! total energy = -605.43436042 Ry Harris-Foulkes estimate = -605.43436042 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -152.57408270 Ry hartree contribution = 126.02561113 Ry xc contribution = -196.11869097 Ry ewald contribution = -382.76719788 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BCl2.save init_run : 14.19s CPU 9.38s WALL ( 1 calls) electrons : 380.70s CPU 287.23s WALL ( 1 calls) Called by init_run: wfcinit : 11.82s CPU 7.83s WALL ( 1 calls) potinit : 0.24s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 293.49s CPU 240.42s WALL ( 11 calls) sum_band : 76.52s CPU 40.28s WALL ( 11 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.42s CPU 0.22s WALL ( 11 calls) newd : 10.34s CPU 6.22s WALL ( 11 calls) mix_rho : 0.36s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.69s CPU 1.43s WALL ( 345 calls) cegterg : 260.53s CPU 223.41s WALL ( 165 calls) Called by sum_band: sum_band:bec : 11.36s CPU 5.76s WALL ( 165 calls) addusdens : 5.02s CPU 3.35s WALL ( 11 calls) Called by *egterg: h_psi : 161.47s CPU 123.45s WALL ( 788 calls) s_psi : 25.96s CPU 25.97s WALL ( 788 calls) g_psi : 0.36s CPU 0.42s WALL ( 608 calls) cdiaghg : 40.33s CPU 40.91s WALL ( 758 calls) cegterg:over : 13.73s CPU 13.72s WALL ( 608 calls) cegterg:upda : 12.04s CPU 12.09s WALL ( 608 calls) cegterg:last : 4.08s CPU 4.11s WALL ( 165 calls) cdiaghg:chol : 2.57s CPU 2.64s WALL ( 758 calls) cdiaghg:inve : 2.01s CPU 2.04s WALL ( 758 calls) cdiaghg:para : 3.66s CPU 3.76s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 110.57s CPU 75.98s WALL ( 788 calls) h_psi:vnl : 49.42s CPU 46.31s WALL ( 788 calls) add_vuspsi : 23.05s CPU 22.76s WALL ( 788 calls) General routines calbec : 48.03s CPU 34.59s WALL ( 953 calls) fft : 1.28s CPU 0.65s WALL ( 335 calls) ffts : 0.13s CPU 0.09s WALL ( 88 calls) fftw : 130.92s CPU 84.17s WALL ( 359804 calls) interpolate : 0.39s CPU 0.20s WALL ( 88 calls) Parallel routines fft_scatter : 54.81s CPU 39.06s WALL ( 360227 calls) PWSCF : 6m43.18s CPU 5m 9.46s WALL This run was terminated on: 0:29: 3 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=