Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:15:19 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 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 84 76 20 7020 6000 818 Max 85 77 21 7029 6033 825 Sum 6089 5487 1455 505737 432985 59155 bravais-lattice index = 14 lattice parameter (alat) = 10.0344 a.u. unit-cell volume = 3066.0237 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 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)= 10.034445 celldm(2)= 1.662900 celldm(3)= 1.824859 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 1.662900 0.000000 ) a(3) = ( 0.000000 0.000000 1.824859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601359 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547988 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 3 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1826625), wk = 0.0444444 k( 3) = ( 0.0000000 0.2004530 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2004530 0.1826625), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1826625), wk = 0.0888889 k( 7) = ( 0.2000000 0.2004530 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2004530 0.1826625), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1826625), wk = 0.0888889 k( 11) = ( 0.4000000 0.2004530 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2004530 0.1826625), wk = 0.0888889 k( 13) = ( 0.0000000 0.2004530 -0.1826625), wk = 0.0444444 k( 14) = ( -0.2000000 0.2004530 -0.1826625), wk = 0.0888889 k( 15) = ( -0.4000000 0.2004530 -0.1826625), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 505737 G-vectors FFT dimensions: ( 72, 120, 125) Smooth grid: 432985 G-vectors FFT dimensions: ( 72, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.12 Mb ( 1526, 134) NL pseudopotentials 3.82 Mb ( 763, 328) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 7022) G-vector shells 0.03 Mb ( 3553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.48 Mb ( 1526, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 111.95872, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 112.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 10.2 total cpu time spent up to now is 98.0 secs total energy = -979.35215933 Ry Harris-Foulkes estimate = -979.41908922 Ry estimated scf accuracy < 0.16092658 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 7.3 total cpu time spent up to now is 138.9 secs total energy = -979.36584749 Ry Harris-Foulkes estimate = -979.42249981 Ry estimated scf accuracy < 0.10804191 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 5.1 total cpu time spent up to now is 171.6 secs total energy = -979.39464954 Ry Harris-Foulkes estimate = -979.39683217 Ry estimated scf accuracy < 0.00789418 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.05E-06, avg # of iterations = 11.9 total cpu time spent up to now is 216.1 secs total energy = -979.39627717 Ry Harris-Foulkes estimate = -979.39650460 Ry estimated scf accuracy < 0.00059870 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.35E-07, avg # of iterations = 8.5 total cpu time spent up to now is 256.3 secs total energy = -979.39645818 Ry Harris-Foulkes estimate = -979.39647172 Ry estimated scf accuracy < 0.00003881 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 6.0 total cpu time spent up to now is 295.6 secs total energy = -979.39646778 Ry Harris-Foulkes estimate = -979.39647814 Ry estimated scf accuracy < 0.00002212 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 5.9 total cpu time spent up to now is 329.2 secs total energy = -979.39647212 Ry Harris-Foulkes estimate = -979.39647906 Ry estimated scf accuracy < 0.00002368 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 3.0 total cpu time spent up to now is 355.5 secs total energy = -979.39647517 Ry Harris-Foulkes estimate = -979.39647525 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 6.1 total cpu time spent up to now is 400.2 secs total energy = -979.39647554 Ry Harris-Foulkes estimate = -979.39647563 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.1 total cpu time spent up to now is 425.5 secs total energy = -979.39647554 Ry Harris-Foulkes estimate = -979.39647556 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 5.6 total cpu time spent up to now is 455.3 secs total energy = -979.39647555 Ry Harris-Foulkes estimate = -979.39647555 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 5.6 total cpu time spent up to now is 486.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 54131 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5242 -42.5242 -38.1578 -38.1578 -38.1576 -38.1576 -38.1573 -38.1573 -38.1571 -38.1571 -19.3668 -19.3668 -19.3651 -19.3651 -19.3636 -19.3636 -19.3614 -19.3614 -18.9961 -18.9961 -18.9953 -18.9953 -18.9942 -18.9942 -18.9903 -18.9903 -18.9768 -18.9768 -18.9752 -18.9752 -18.9676 -18.9676 -18.9665 -18.9665 -18.7651 -18.7651 -18.7645 -18.7645 -18.7641 -18.7641 -18.7639 -18.7639 -18.7559 -18.7559 -18.7556 -18.7556 -18.7540 -18.7540 -18.7528 -18.7528 -15.7816 -15.7816 -15.7811 -15.7811 -15.7810 -15.7810 -15.7806 -15.7806 -15.7790 -15.7790 -15.7783 -15.7783 -15.7782 -15.7782 -15.7779 -15.7779 -15.7693 -15.7693 -15.7692 -15.7692 -15.7692 -15.7692 -15.7689 -15.7689 -5.2800 -5.2800 -5.0753 -5.0753 -5.0577 -5.0577 -5.0538 -5.0538 1.4185 1.4185 1.6466 1.6466 1.9801 1.9801 2.7561 2.7561 2.8672 2.8672 3.0795 3.0795 3.2279 3.2279 3.5712 3.5712 3.8269 3.8269 4.0065 4.0065 4.0528 4.0528 4.7990 4.7990 4.8747 4.8747 5.2560 5.2560 5.5066 5.5066 5.7087 5.7087 5.9399 5.9400 5.9747 5.9747 5.9907 5.9907 6.1969 6.1969 6.2716 6.2716 6.4373 6.4374 6.5438 6.5439 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 0.9418 0.9418 0.0582 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827 ( 54127 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5242 -42.5242 -38.1578 -38.1578 -38.1577 -38.1577 -38.1572 -38.1572 -38.1571 -38.1571 -19.3665 -19.3665 -19.3658 -19.3658 -19.3628 -19.3628 -19.3618 -19.3618 -18.9962 -18.9962 -18.9959 -18.9959 -18.9927 -18.9927 -18.9910 -18.9910 -18.9764 -18.9764 -18.9757 -18.9757 -18.9673 -18.9673 -18.9667 -18.9667 -18.7650 -18.7650 -18.7646 -18.7646 -18.7641 -18.7641 -18.7638 -18.7638 -18.7559 -18.7559 -18.7557 -18.7557 -18.7536 -18.7536 -18.7531 -18.7531 -15.7815 -15.7815 -15.7812 -15.7812 -15.7808 -15.7808 -15.7806 -15.7806 -15.7788 -15.7788 -15.7784 -15.7784 -15.7782 -15.7782 -15.7780 -15.7780 -15.7693 -15.7693 -15.7693 -15.7693 -15.7691 -15.7691 -15.7690 -15.7690 -5.2401 -5.2401 -5.1485 -5.1485 -5.0451 -5.0451 -5.0364 -5.0364 1.5243 1.5243 1.7571 1.7571 2.0366 2.0366 2.5866 2.5866 2.6951 2.6951 2.9719 2.9719 3.2704 3.2704 3.6063 3.6063 3.6812 3.6812 3.7978 3.7978 4.0662 4.0662 4.5230 4.5230 5.2847 5.2847 5.3663 5.3663 5.6869 5.6869 5.8341 5.8341 6.0350 6.0350 6.1414 6.1414 6.2108 6.2108 6.3207 6.3208 6.3363 6.3364 6.5286 6.5288 6.5993 6.5994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005-0.0000 ( 54146 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5242 -42.5242 -38.1577 -38.1577 -38.1575 -38.1575 -38.1574 -38.1574 -38.1572 -38.1572 -19.3660 -19.3660 -19.3644 -19.3644 -19.3642 -19.3642 -19.3623 -19.3623 -18.9959 -18.9959 -18.9955 -18.9955 -18.9930 -18.9930 -18.9912 -18.9912 -18.9746 -18.9746 -18.9731 -18.9731 -18.9700 -18.9700 -18.9688 -18.9688 -18.7649 -18.7649 -18.7644 -18.7644 -18.7642 -18.7642 -18.7638 -18.7638 -18.7557 -18.7557 -18.7549 -18.7549 -18.7544 -18.7544 -18.7534 -18.7534 -15.7814 -15.7814 -15.7811 -15.7811 -15.7809 -15.7809 -15.7807 -15.7807 -15.7788 -15.7788 -15.7785 -15.7785 -15.7780 -15.7780 -15.7779 -15.7779 -15.7693 -15.7693 -15.7692 -15.7692 -15.7691 -15.7691 -15.7690 -15.7690 -5.2291 -5.2291 -5.1227 -5.1227 -5.0614 -5.0614 -5.0590 -5.0590 1.5984 1.5984 1.6959 1.6959 1.8110 1.8110 2.5088 2.5088 2.9726 2.9726 3.1465 3.1465 3.3205 3.3205 3.6322 3.6322 3.7815 3.7815 3.9096 3.9096 4.2175 4.2175 4.5841 4.5841 5.1517 5.1517 5.3029 5.3029 5.4721 5.4721 5.4790 5.4790 5.7960 5.7960 6.0767 6.0767 6.0884 6.0884 6.1639 6.1639 6.2352 6.2352 6.2850 6.2851 6.3041 6.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2005 0.1827 ( 54105 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5242 -42.5242 -38.1576 -38.1576 -38.1575 -38.1575 -38.1573 -38.1573 -38.1572 -38.1572 -19.3657 -19.3657 -19.3651 -19.3651 -19.3634 -19.3634 -19.3626 -19.3626 -18.9959 -18.9959 -18.9957 -18.9957 -18.9924 -18.9924 -18.9915 -18.9915 -18.9743 -18.9743 -18.9736 -18.9736 -18.9696 -18.9696 -18.9690 -18.9690 -18.7648 -18.7648 -18.7645 -18.7645 -18.7641 -18.7641 -18.7639 -18.7639 -18.7555 -18.7555 -18.7552 -18.7552 -18.7541 -18.7541 -18.7536 -18.7536 -15.7814 -15.7814 -15.7812 -15.7812 -15.7809 -15.7809 -15.7807 -15.7807 -15.7787 -15.7787 -15.7785 -15.7785 -15.7781 -15.7781 -15.7780 -15.7780 -15.7693 -15.7693 -15.7692 -15.7692 -15.7691 -15.7691 -15.7690 -15.7690 -5.1969 -5.1969 -5.1325 -5.1325 -5.0850 -5.0850 -5.0609 -5.0609 1.7009 1.7009 1.7827 1.7827 1.8971 1.8971 2.2946 2.2946 2.9113 2.9113 3.1248 3.1248 3.2937 3.2937 3.5305 3.5305 3.7148 3.7148 3.8752 3.8752 4.1573 4.1573 4.3887 4.3887 5.2219 5.2219 5.3935 5.3935 5.7176 5.7176 5.8045 5.8045 5.8453 5.8453 5.9690 5.9690 6.1781 6.1781 6.2186 6.2186 6.2856 6.2856 6.3351 6.3351 6.4228 6.4228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 54063 PWs) bands (ev): -42.5248 -42.5248 -42.5247 -42.5247 -42.5243 -42.5243 -42.5243 -42.5243 -38.1578 -38.1578 -38.1576 -38.1576 -38.1572 -38.1572 -38.1571 -38.1571 -19.3667 -19.3667 -19.3654 -19.3654 -19.3636 -19.3636 -19.3619 -19.3619 -18.9962 -18.9962 -18.9950 -18.9950 -18.9944 -18.9944 -18.9908 -18.9908 -18.9764 -18.9764 -18.9750 -18.9750 -18.9683 -18.9683 -18.9674 -18.9674 -18.7651 -18.7651 -18.7643 -18.7643 -18.7641 -18.7641 -18.7635 -18.7635 -18.7554 -18.7554 -18.7548 -18.7548 -18.7545 -18.7545 -18.7535 -18.7535 -15.7814 -15.7814 -15.7810 -15.7810 -15.7809 -15.7809 -15.7805 -15.7805 -15.7788 -15.7788 -15.7783 -15.7783 -15.7782 -15.7782 -15.7779 -15.7779 -15.7691 -15.7691 -15.7691 -15.7691 -15.7689 -15.7689 -15.7688 -15.7688 -5.2279 -5.2279 -5.0552 -5.0552 -5.0444 -5.0444 -5.0376 -5.0376 1.5615 1.5615 1.6899 1.6899 1.9837 1.9837 2.5456 2.5456 2.7831 2.7831 2.9330 2.9330 2.9685 2.9685 3.1825 3.1825 3.5072 3.5072 3.6671 3.6671 3.7812 3.7812 4.5070 4.5070 5.2140 5.2140 5.3989 5.3989 5.8112 5.8112 5.9822 5.9822 6.0013 6.0013 6.0342 6.0342 6.3053 6.3053 6.3320 6.3320 6.4324 6.4324 6.5890 6.5890 6.5997 6.5999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1827 ( 54102 PWs) bands (ev): -42.5248 -42.5248 -42.5247 -42.5247 -42.5243 -42.5243 -42.5243 -42.5243 -38.1577 -38.1577 -38.1576 -38.1576 -38.1572 -38.1572 -38.1571 -38.1571 -19.3665 -19.3665 -19.3659 -19.3659 -19.3630 -19.3630 -19.3622 -19.3622 -18.9962 -18.9962 -18.9958 -18.9958 -18.9930 -18.9930 -18.9914 -18.9914 -18.9762 -18.9762 -18.9753 -18.9753 -18.9681 -18.9681 -18.9676 -18.9676 -18.7650 -18.7650 -18.7644 -18.7644 -18.7642 -18.7642 -18.7633 -18.7633 -18.7554 -18.7554 -18.7549 -18.7549 -18.7543 -18.7543 -18.7537 -18.7537 -15.7814 -15.7814 -15.7811 -15.7811 -15.7808 -15.7808 -15.7806 -15.7806 -15.7787 -15.7787 -15.7784 -15.7784 -15.7782 -15.7782 -15.7780 -15.7780 -15.7691 -15.7691 -15.7691 -15.7691 -15.7690 -15.7690 -15.7688 -15.7688 -5.1940 -5.1940 -5.1169 -5.1169 -5.0312 -5.0312 -5.0252 -5.0252 1.6544 1.6544 1.8112 1.8112 1.9521 1.9521 2.2787 2.2787 2.7223 2.7223 2.8600 2.8600 3.1033 3.1033 3.2743 3.2743 3.5031 3.5031 3.5821 3.5821 3.8336 3.8336 4.3002 4.3002 5.4099 5.4099 5.6526 5.6526 5.7724 5.7724 5.8511 5.8511 6.0286 6.0286 6.1856 6.1856 6.3341 6.3341 6.3788 6.3788 6.4495 6.4495 6.5510 6.5512 6.6705 6.6707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2005-0.0000 ( 54140 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5243 -42.5243 -38.1576 -38.1576 -38.1575 -38.1575 -38.1574 -38.1574 -38.1572 -38.1572 -19.3659 -19.3659 -19.3645 -19.3645 -19.3644 -19.3644 -19.3627 -19.3627 -18.9961 -18.9961 -18.9949 -18.9949 -18.9935 -18.9935 -18.9916 -18.9916 -18.9746 -18.9746 -18.9732 -18.9732 -18.9703 -18.9703 -18.9694 -18.9694 -18.7650 -18.7650 -18.7645 -18.7645 -18.7639 -18.7639 -18.7636 -18.7636 -18.7555 -18.7555 -18.7549 -18.7549 -18.7543 -18.7543 -18.7535 -18.7535 -15.7813 -15.7813 -15.7810 -15.7810 -15.7809 -15.7809 -15.7806 -15.7806 -15.7787 -15.7787 -15.7785 -15.7785 -15.7781 -15.7781 -15.7780 -15.7780 -15.7691 -15.7691 -15.7691 -15.7691 -15.7689 -15.7689 -15.7689 -15.7689 -5.1847 -5.1847 -5.0950 -5.0950 -5.0447 -5.0447 -5.0445 -5.0445 1.6937 1.6937 1.7655 1.7655 1.8769 1.8769 2.2889 2.2889 2.7009 2.7009 2.9334 2.9334 3.1241 3.1241 3.3950 3.3950 3.5236 3.5236 3.6541 3.6541 3.9044 3.9044 4.2383 4.2383 5.4040 5.4040 5.5130 5.5130 5.8104 5.8104 5.8389 5.8389 5.9883 5.9883 6.0361 6.0361 6.1667 6.1667 6.2185 6.2185 6.4283 6.4283 6.4935 6.4935 6.6001 6.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2005 0.1827 ( 54098 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5243 -42.5243 -38.1576 -38.1576 -38.1575 -38.1575 -38.1573 -38.1573 -38.1572 -38.1572 -19.3657 -19.3657 -19.3652 -19.3652 -19.3636 -19.3636 -19.3630 -19.3630 -18.9959 -18.9959 -18.9954 -18.9954 -18.9928 -18.9928 -18.9919 -18.9919 -18.9744 -18.9744 -18.9735 -18.9735 -18.9701 -18.9701 -18.9696 -18.9696 -18.7650 -18.7650 -18.7646 -18.7646 -18.7639 -18.7639 -18.7635 -18.7635 -18.7554 -18.7554 -18.7551 -18.7551 -18.7541 -18.7541 -18.7537 -18.7537 -15.7813 -15.7813 -15.7811 -15.7811 -15.7808 -15.7808 -15.7807 -15.7807 -15.7786 -15.7786 -15.7785 -15.7785 -15.7781 -15.7781 -15.7781 -15.7781 -15.7691 -15.7691 -15.7691 -15.7691 -15.7690 -15.7690 -15.7689 -15.7689 -5.1576 -5.1576 -5.1037 -5.1037 -5.0643 -5.0643 -5.0451 -5.0451 1.7623 1.7623 1.8117 1.8117 1.8826 1.8826 2.1198 2.1198 2.8479 2.8479 2.9877 2.9877 3.0943 3.0943 3.3175 3.3175 3.4530 3.4530 3.7033 3.7033 3.8681 3.8681 4.1327 4.1327 5.3988 5.3988 5.6634 5.6634 5.7494 5.7494 5.8706 5.8706 5.9331 5.9331 6.0620 6.0620 6.1832 6.1833 6.2366 6.2366 6.4053 6.4054 6.4548 6.4549 6.5241 6.5243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 54102 PWs) bands (ev): -42.5246 -42.5246 -42.5246 -42.5246 -42.5245 -42.5245 -42.5244 -42.5244 -38.1577 -38.1577 -38.1576 -38.1576 -38.1572 -38.1572 -38.1571 -38.1571 -19.3664 -19.3664 -19.3659 -19.3659 -19.3634 -19.3634 -19.3627 -19.3627 -18.9963 -18.9963 -18.9957 -18.9957 -18.9934 -18.9934 -18.9920 -18.9920 -18.9755 -18.9755 -18.9749 -18.9749 -18.9693 -18.9693 -18.9689 -18.9689 -18.7646 -18.7646 -18.7645 -18.7645 -18.7641 -18.7641 -18.7631 -18.7631 -18.7558 -18.7558 -18.7551 -18.7551 -18.7537 -18.7537 -18.7536 -18.7536 -15.7812 -15.7812 -15.7810 -15.7810 -15.7807 -15.7807 -15.7806 -15.7806 -15.7784 -15.7784 -15.7784 -15.7784 -15.7783 -15.7783 -15.7781 -15.7781 -15.7689 -15.7689 -15.7688 -15.7688 -15.7687 -15.7687 -15.7686 -15.7686 -5.1178 -5.1178 -5.0452 -5.0452 -5.0197 -5.0197 -5.0129 -5.0129 1.6338 1.6338 1.7838 1.7838 1.8919 1.8919 1.9671 1.9671 2.7228 2.7228 2.8109 2.8109 2.9670 2.9670 3.1755 3.1755 3.2343 3.2343 3.4045 3.4045 3.4912 3.4912 3.9674 3.9674 5.0801 5.0801 5.4735 5.4735 5.8078 5.8078 5.8545 5.8545 6.1567 6.1567 6.2656 6.2656 6.3482 6.3482 6.4808 6.4808 6.5810 6.5810 6.5983 6.5983 6.6157 6.6157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1827 ( 54129 PWs) bands (ev): -42.5246 -42.5246 -42.5246 -42.5246 -42.5245 -42.5245 -42.5244 -42.5244 -38.1577 -38.1577 -38.1576 -38.1576 -38.1572 -38.1572 -38.1571 -38.1571 -19.3663 -19.3663 -19.3661 -19.3661 -19.3632 -19.3632 -19.3629 -19.3629 -18.9962 -18.9962 -18.9958 -18.9958 -18.9931 -18.9931 -18.9924 -18.9924 -18.9755 -18.9755 -18.9750 -18.9750 -18.9692 -18.9692 -18.9690 -18.9690 -18.7648 -18.7648 -18.7646 -18.7646 -18.7641 -18.7641 -18.7630 -18.7630 -18.7557 -18.7557 -18.7551 -18.7551 -18.7537 -18.7537 -18.7536 -18.7536 -15.7811 -15.7811 -15.7810 -15.7810 -15.7807 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2000 0.2005-0.1827 ( 54098 PWs) bands (ev): -42.5248 -42.5248 -42.5248 -42.5248 -42.5243 -42.5243 -42.5243 -42.5243 -38.1576 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6.4549 6.4549 6.5241 6.5242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 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5.2132 5.4672 5.4672 5.5200 5.5200 5.7144 5.7144 5.8622 5.8622 5.9844 5.9844 6.0966 6.0966 6.1305 6.1305 6.4871 6.4871 6.6751 6.6752 6.7594 6.7594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8369 ev ! total energy = -979.39647555 Ry Harris-Foulkes estimate = -979.39647555 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -526.26090122 Ry hartree contribution = 283.32189296 Ry xc contribution = -191.07429110 Ry ewald contribution = -545.38315645 Ry smearing contrib. (-TS) = -0.00001974 Ry convergence has been achieved in 12 iterations Writing output data file LiCaBi.save init_run : 11.95s CPU 12.22s WALL ( 1 calls) electrons : 466.09s CPU 471.56s WALL ( 1 calls) Called by init_run: wfcinit : 11.09s CPU 11.20s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 413.74s CPU 415.87s WALL ( 13 calls) sum_band : 48.92s CPU 50.55s WALL ( 13 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.26s CPU 0.26s WALL ( 13 calls) newd : 2.84s CPU 4.60s WALL ( 13 calls) mix_rho : 0.26s CPU 0.26s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.12s CPU 1.10s WALL ( 405 calls) cegterg : 397.16s CPU 399.11s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.97s WALL ( 195 calls) addusdens : 2.45s CPU 3.84s WALL ( 13 calls) Called by *egterg: h_psi : 242.40s CPU 244.07s WALL ( 1498 calls) s_psi : 14.66s CPU 14.67s WALL ( 1498 calls) g_psi : 0.46s CPU 0.52s WALL ( 1288 calls) cdiaghg : 86.69s CPU 87.02s WALL ( 1468 calls) cegterg:over : 21.86s CPU 21.79s WALL ( 1288 calls) cegterg:upda : 22.84s CPU 22.71s WALL ( 1288 calls) cegterg:last : 6.28s CPU 6.26s WALL ( 195 calls) cdiaghg:chol : 3.02s CPU 3.11s WALL ( 1468 calls) cdiaghg:inve : 2.58s CPU 2.61s WALL ( 1468 calls) cdiaghg:para : 5.52s CPU 5.62s WALL ( 2936 calls) Called by h_psi: h_psi:vloc : 211.58s CPU 213.23s WALL ( 1498 calls) h_psi:vnl : 29.46s CPU 29.48s WALL ( 1498 calls) add_vuspsi : 14.66s CPU 14.61s WALL ( 1498 calls) General routines calbec : 19.69s CPU 19.75s WALL ( 1693 calls) fft : 1.08s CPU 1.07s WALL ( 397 calls) ffts : 0.14s CPU 0.18s WALL ( 104 calls) fftw : 239.75s CPU 241.79s WALL ( 351372 calls) interpolate : 0.38s CPU 0.39s WALL ( 104 calls) Parallel routines fft_scatter : 151.98s CPU 153.74s WALL ( 351873 calls) PWSCF : 8m23.24s CPU 8m33.39s WALL This run was terminated on: 2:23:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=