Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:30:31 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 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 73 66 17 5533 4727 647 Max 74 67 18 5542 4752 654 Sum 5297 4785 1279 398653 341195 46925 bravais-lattice index = 14 lattice parameter (alat) = 9.3163 a.u. unit-cell volume = 2416.0286 (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)= 9.316349 celldm(2)= 1.681542 celldm(3)= 1.776876 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 1.681542 0.000000 ) a(3) = ( 0.000000 0.000000 1.776876 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.594692 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562785 ) 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 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8407708 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8884381 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8407708 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8884381 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8407708 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8884381 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8407708 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8884381 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1875951), wk = 0.0444444 k( 3) = ( 0.0000000 0.1982308 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1982308 0.1875951), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1875951), wk = 0.0888889 k( 7) = ( 0.2000000 0.1982308 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1982308 0.1875951), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1875951), wk = 0.0888889 k( 11) = ( 0.4000000 0.1982308 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1982308 0.1875951), wk = 0.1777778 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 = 0.0888889 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 = 0.1777778 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 = 0.1777778 Dense grid: 398653 G-vectors FFT dimensions: ( 64, 108, 120) Smooth grid: 341195 G-vectors FFT dimensions: ( 64, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.43 Mb ( 1188, 134) NL pseudopotentials 2.97 Mb ( 594, 328) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 5542) G-vector shells 0.02 Mb ( 2808) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.72 Mb ( 1188, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 111.94774, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 88.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 8.1 total cpu time spent up to now is 65.8 secs total energy = -960.17441682 Ry Harris-Foulkes estimate = -960.19955103 Ry estimated scf accuracy < 0.09719088 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 3.7 total cpu time spent up to now is 85.4 secs total energy = -960.18263138 Ry Harris-Foulkes estimate = -960.19117525 Ry estimated scf accuracy < 0.01658988 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.5 total cpu time spent up to now is 108.6 secs total energy = -960.18734305 Ry Harris-Foulkes estimate = -960.19080612 Ry estimated scf accuracy < 0.00840422 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 2.2 total cpu time spent up to now is 127.3 secs total energy = -960.18902794 Ry Harris-Foulkes estimate = -960.18902810 Ry estimated scf accuracy < 0.00018788 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 5.0 total cpu time spent up to now is 151.7 secs total energy = -960.18909045 Ry Harris-Foulkes estimate = -960.18909806 Ry estimated scf accuracy < 0.00001763 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.2 total cpu time spent up to now is 171.6 secs total energy = -960.18909477 Ry Harris-Foulkes estimate = -960.18909491 Ry estimated scf accuracy < 0.00000132 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 194.2 secs total energy = -960.18909521 Ry Harris-Foulkes estimate = -960.18909535 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 212.2 secs total energy = -960.18909524 Ry Harris-Foulkes estimate = -960.18909525 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 3.1 total cpu time spent up to now is 234.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42685 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4766 -28.4766 -28.4731 -28.4731 -28.4706 -28.4706 -28.4672 -28.4672 -15.8485 -15.8485 -15.8484 -15.8484 -15.8476 -15.8476 -15.8465 -15.8465 -15.8383 -15.8383 -15.8377 -15.8377 -15.8370 -15.8370 -15.8366 -15.8366 -12.8793 -12.8793 -12.8769 -12.8769 -12.8753 -12.8753 -12.8727 -12.8727 -12.8724 -12.8724 -12.8692 -12.8692 -12.8670 -12.8670 -12.8660 -12.8660 -12.8616 -12.8616 -12.8604 -12.8604 -12.8588 -12.8588 -12.8569 -12.8569 -11.2940 -11.2940 -11.2838 -11.2838 -11.2738 -11.2738 -11.2480 -11.2480 -10.1901 -10.1901 -10.1873 -10.1873 -10.1712 -10.1712 -10.1335 -10.1335 -10.1129 -10.1129 -10.1032 -10.1032 -10.0901 -10.0901 -10.0838 -10.0838 -2.8507 -2.8507 -2.4392 -2.4392 -2.3955 -2.3955 -2.3459 -2.3459 3.8566 3.8566 3.9502 3.9502 4.5815 4.5815 5.4359 5.4359 5.5193 5.5193 5.8714 5.8714 5.9269 5.9269 6.2498 6.2498 6.3524 6.3524 6.6683 6.6683 7.7741 7.7741 7.9139 7.9139 7.9930 7.9930 8.1403 8.1403 8.6028 8.6028 8.9928 8.9928 9.0199 9.0199 9.2628 9.2628 9.3008 9.3008 9.5916 9.5916 9.8125 9.8125 10.2486 10.2487 10.2778 10.2779 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 0.9482 0.9482 0.0518 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1876 ( 42632 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4760 -28.4760 -28.4744 -28.4744 -28.4693 -28.4693 -28.4678 -28.4678 -15.8483 -15.8483 -15.8481 -15.8481 -15.8477 -15.8477 -15.8470 -15.8470 -15.8381 -15.8381 -15.8379 -15.8379 -15.8369 -15.8369 -15.8367 -15.8367 -12.8786 -12.8786 -12.8769 -12.8769 -12.8749 -12.8749 -12.8732 -12.8732 -12.8718 -12.8718 -12.8702 -12.8702 -12.8670 -12.8670 -12.8665 -12.8665 -12.8613 -12.8613 -12.8608 -12.8608 -12.8581 -12.8581 -12.8572 -12.8572 -11.2922 -11.2922 -11.2878 -11.2878 -11.2658 -11.2658 -11.2535 -11.2535 -10.1894 -10.1894 -10.1884 -10.1884 -10.1604 -10.1604 -10.1411 -10.1411 -10.1120 -10.1120 -10.1062 -10.1062 -10.0891 -10.0891 -10.0862 -10.0862 -2.7624 -2.7624 -2.5686 -2.5686 -2.3628 -2.3628 -2.3494 -2.3494 3.9818 3.9818 4.2805 4.2805 4.5807 4.5807 5.1784 5.1784 5.4274 5.4274 5.5111 5.5111 6.0416 6.0416 6.2358 6.2358 6.3835 6.3835 6.7255 6.7255 6.7981 6.7981 7.4533 7.4533 8.2233 8.2233 8.5546 8.5546 8.7435 8.7435 9.2951 9.2951 9.4748 9.4748 9.6060 9.6060 9.7813 9.7813 9.8561 9.8561 10.0000 10.0000 10.1745 10.1745 10.3602 10.3603 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 0.1982-0.0000 ( 42628 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4751 -28.4751 -28.4721 -28.4721 -28.4716 -28.4716 -28.4687 -28.4687 -15.8484 -15.8484 -15.8484 -15.8484 -15.8474 -15.8474 -15.8468 -15.8468 -15.8379 -15.8379 -15.8376 -15.8376 -15.8372 -15.8372 -15.8370 -15.8370 -12.8785 -12.8785 -12.8767 -12.8767 -12.8754 -12.8754 -12.8736 -12.8736 -12.8713 -12.8713 -12.8690 -12.8690 -12.8679 -12.8679 -12.8670 -12.8670 -12.8605 -12.8605 -12.8597 -12.8597 -12.8588 -12.8588 -12.8580 -12.8580 -11.2884 -11.2884 -11.2784 -11.2784 -11.2742 -11.2742 -11.2564 -11.2564 -10.1765 -10.1765 -10.1730 -10.1730 -10.1599 -10.1599 -10.1365 -10.1365 -10.1201 -10.1201 -10.1103 -10.1103 -10.1059 -10.1059 -10.0943 -10.0943 -2.7391 -2.7391 -2.5016 -2.5016 -2.4224 -2.4224 -2.3870 -2.3870 3.9896 3.9896 4.2608 4.2608 4.3253 4.3253 5.2875 5.2875 5.7239 5.7239 5.7565 5.7565 5.9180 5.9180 6.4017 6.4017 6.5141 6.5141 6.6962 6.6962 6.8552 6.8552 7.4042 7.4042 8.3012 8.3012 8.6224 8.6224 8.7122 8.7122 9.0240 9.0240 9.2064 9.2064 9.2589 9.2589 9.4118 9.4118 9.6579 9.6579 9.7331 9.7331 9.7919 9.7919 10.0459 10.0459 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 0.1982 0.1876 ( 42617 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4747 -28.4747 -28.4735 -28.4735 -28.4703 -28.4703 -28.4691 -28.4691 -15.8482 -15.8482 -15.8480 -15.8480 -15.8476 -15.8476 -15.8472 -15.8472 -15.8378 -15.8378 -15.8376 -15.8376 -15.8371 -15.8371 -15.8371 -15.8371 -12.8779 -12.8779 -12.8766 -12.8766 -12.8755 -12.8755 -12.8743 -12.8743 -12.8705 -12.8705 -12.8693 -12.8693 -12.8679 -12.8679 -12.8674 -12.8674 -12.8604 -12.8604 -12.8599 -12.8599 -12.8587 -12.8587 -12.8582 -12.8582 -11.2860 -11.2860 -11.2813 -11.2813 -11.2691 -11.2691 -11.2605 -11.2605 -10.1740 -10.1740 -10.1718 -10.1718 -10.1542 -10.1542 -10.1412 -10.1412 -10.1196 -10.1196 -10.1152 -10.1152 -10.1032 -10.1032 -10.0979 -10.0979 -2.6710 -2.6710 -2.5342 -2.5342 -2.4459 -2.4459 -2.4063 -2.4063 4.1987 4.1987 4.3433 4.3433 4.4276 4.4276 4.9746 4.9746 5.5626 5.5626 5.7421 5.7421 5.9788 5.9788 6.3331 6.3331 6.3955 6.3955 6.5383 6.5383 6.8625 6.8625 7.1860 7.1860 8.3790 8.3790 8.6301 8.6301 8.8748 8.8748 9.1462 9.1462 9.4802 9.4802 9.5372 9.5372 9.6059 9.6059 9.6797 9.6797 9.7810 9.7810 9.9516 9.9516 10.0656 10.0656 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 ( 42634 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4761 -28.4761 -28.4732 -28.4732 -28.4701 -28.4701 -28.4673 -28.4673 -15.8484 -15.8484 -15.8479 -15.8479 -15.8474 -15.8474 -15.8467 -15.8467 -15.8379 -15.8379 -15.8376 -15.8376 -15.8369 -15.8369 -15.8367 -15.8367 -12.8776 -12.8776 -12.8762 -12.8762 -12.8746 -12.8746 -12.8734 -12.8734 -12.8720 -12.8720 -12.8700 -12.8700 -12.8679 -12.8679 -12.8667 -12.8667 -12.8600 -12.8600 -12.8592 -12.8592 -12.8582 -12.8582 -12.8577 -12.8577 -11.2935 -11.2935 -11.2851 -11.2851 -11.2748 -11.2748 -11.2538 -11.2538 -10.1900 -10.1900 -10.1869 -10.1869 -10.1663 -10.1663 -10.1400 -10.1400 -10.1229 -10.1229 -10.1141 -10.1141 -10.0902 -10.0902 -10.0856 -10.0856 -2.7390 -2.7390 -2.3965 -2.3965 -2.3893 -2.3893 -2.3522 -2.3522 4.0438 4.0438 4.0830 4.0830 4.4927 4.4927 5.2810 5.2810 5.4610 5.4610 5.4888 5.4888 5.5923 5.5923 5.9480 5.9480 6.1290 6.1290 6.3714 6.3714 6.6359 6.6359 7.3837 7.3837 8.6170 8.6170 8.8403 8.8403 8.9836 8.9836 9.0421 9.0421 9.2192 9.2192 9.6330 9.6330 9.7300 9.7300 9.9541 9.9541 10.1665 10.1665 10.3514 10.3515 10.4558 10.4560 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 0.1876 ( 42658 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4755 -28.4755 -28.4742 -28.4742 -28.4691 -28.4691 -28.4678 -28.4678 -15.8481 -15.8481 -15.8478 -15.8478 -15.8475 -15.8475 -15.8470 -15.8470 -15.8379 -15.8379 -15.8376 -15.8376 -15.8368 -15.8368 -15.8367 -15.8367 -12.8772 -12.8772 -12.8761 -12.8761 -12.8750 -12.8750 -12.8733 -12.8733 -12.8720 -12.8720 -12.8704 -12.8704 -12.8675 -12.8675 -12.8668 -12.8668 -12.8604 -12.8604 -12.8589 -12.8589 -12.8582 -12.8582 -12.8576 -12.8576 -11.2920 -11.2920 -11.2882 -11.2882 -11.2685 -11.2685 -11.2584 -11.2584 -10.1888 -10.1888 -10.1870 -10.1870 -10.1612 -10.1612 -10.1468 -10.1468 -10.1218 -10.1218 -10.1138 -10.1138 -10.0899 -10.0899 -10.0870 -10.0870 -2.6650 -2.6650 -2.5055 -2.5055 -2.3612 -2.3612 -2.3540 -2.3540 4.1659 4.1659 4.3567 4.3567 4.4581 4.4581 4.8894 4.8894 5.3483 5.3483 5.4572 5.4572 5.7473 5.7473 5.8734 5.8734 6.1648 6.1648 6.3589 6.3589 6.6091 6.6091 7.1243 7.1243 8.4755 8.4755 8.8448 8.8448 8.8958 8.8958 9.3972 9.3972 9.5808 9.5808 9.7140 9.7140 9.7408 9.7408 9.9241 9.9241 10.0347 10.0347 10.2922 10.2922 10.5693 10.5693 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 0.1982-0.0000 ( 42651 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4746 -28.4746 -28.4717 -28.4717 -28.4716 -28.4716 -28.4688 -28.4688 -15.8483 -15.8483 -15.8480 -15.8480 -15.8474 -15.8474 -15.8468 -15.8468 -15.8376 -15.8376 -15.8374 -15.8374 -15.8370 -15.8370 -15.8369 -15.8369 -12.8772 -12.8772 -12.8767 -12.8767 -12.8750 -12.8750 -12.8739 -12.8739 -12.8716 -12.8716 -12.8692 -12.8692 -12.8682 -12.8682 -12.8668 -12.8668 -12.8597 -12.8597 -12.8590 -12.8590 -12.8583 -12.8583 -12.8579 -12.8579 -11.2885 -11.2885 -11.2789 -11.2789 -11.2766 -11.2766 -11.2611 -11.2611 -10.1764 -10.1764 -10.1722 -10.1722 -10.1554 -10.1554 -10.1435 -10.1435 -10.1275 -10.1275 -10.1164 -10.1164 -10.1100 -10.1100 -10.0991 -10.0991 -2.6516 -2.6516 -2.4700 -2.4700 -2.3895 -2.3895 -2.3760 -2.3760 4.1294 4.1294 4.3191 4.3191 4.4039 4.4039 4.9790 4.9790 5.3299 5.3299 5.5377 5.5377 5.7482 5.7482 6.1327 6.1327 6.3143 6.3143 6.3968 6.3968 6.5430 6.5430 6.9750 6.9750 8.8093 8.8093 8.8325 8.8325 8.9182 8.9182 9.0048 9.0048 9.0520 9.0520 9.3618 9.3618 9.7674 9.7674 9.9687 9.9687 10.1394 10.1394 10.2691 10.2691 10.3024 10.3024 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 0.1982 0.1876 ( 42632 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4742 -28.4742 -28.4731 -28.4731 -28.4702 -28.4702 -28.4692 -28.4692 -15.8480 -15.8480 -15.8478 -15.8478 -15.8475 -15.8475 -15.8471 -15.8471 -15.8376 -15.8376 -15.8374 -15.8374 -15.8370 -15.8370 -15.8369 -15.8369 -12.8771 -12.8771 -12.8767 -12.8767 -12.8749 -12.8749 -12.8741 -12.8741 -12.8711 -12.8711 -12.8696 -12.8696 -12.8680 -12.8680 -12.8671 -12.8671 -12.8598 -12.8598 -12.8589 -12.8589 -12.8583 -12.8583 -12.8580 -12.8580 -11.2865 -11.2865 -11.2822 -11.2822 -11.2717 -11.2717 -11.2645 -11.2645 -10.1743 -10.1743 -10.1715 -10.1715 -10.1544 -10.1544 -10.1441 -10.1441 -10.1294 -10.1294 -10.1190 -10.1190 -10.1068 -10.1068 -10.1011 -10.1011 -2.5953 -2.5953 -2.4876 -2.4876 -2.4182 -2.4182 -2.3905 -2.3905 4.2642 4.2642 4.3434 4.3434 4.4288 4.4288 4.7232 4.7232 5.4885 5.4885 5.6323 5.6323 5.7291 5.7291 5.9767 5.9767 6.2244 6.2244 6.3811 6.3811 6.6092 6.6092 6.9074 6.9074 8.6408 8.6408 8.7534 8.7534 8.8278 8.8278 9.0617 9.0617 9.3364 9.3364 9.5687 9.5687 9.7998 9.7998 9.8532 9.8532 10.0611 10.0611 10.2184 10.2184 10.3928 10.3932 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 ( 42688 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4748 -28.4748 -28.4737 -28.4737 -28.4689 -28.4689 -28.4678 -28.4678 -15.8480 -15.8480 -15.8475 -15.8475 -15.8471 -15.8471 -15.8468 -15.8468 -15.8378 -15.8378 -15.8375 -15.8375 -15.8365 -15.8365 -15.8362 -15.8362 -12.8770 -12.8770 -12.8761 -12.8761 -12.8739 -12.8739 -12.8735 -12.8735 -12.8716 -12.8716 -12.8707 -12.8707 -12.8677 -12.8677 -12.8666 -12.8666 -12.8597 -12.8597 -12.8592 -12.8592 -12.8568 -12.8568 -12.8559 -12.8559 -11.2919 -11.2919 -11.2886 -11.2886 -11.2740 -11.2740 -11.2660 -11.2660 -10.1917 -10.1917 -10.1872 -10.1872 -10.1566 -10.1566 -10.1448 -10.1448 -10.1429 -10.1429 -10.1328 -10.1328 -10.0897 -10.0897 -10.0879 -10.0879 -2.5033 -2.5033 -2.3829 -2.3829 -2.3671 -2.3671 -2.3616 -2.3616 4.0663 4.0663 4.3164 4.3164 4.4196 4.4196 4.4965 4.4965 5.3097 5.3097 5.4072 5.4072 5.5825 5.5825 5.8063 5.8063 5.9117 5.9117 6.0349 6.0349 6.2017 6.2017 6.6928 6.6928 8.6951 8.6951 8.8437 8.8437 9.0273 9.0273 9.3979 9.3979 9.5760 9.5760 9.7035 9.7035 9.7657 9.7657 9.8709 9.8709 10.3480 10.3480 10.4779 10.4779 10.6155 10.6155 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 0.1876 ( 42659 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4746 -28.4746 -28.4740 -28.4740 -28.4686 -28.4686 -28.4681 -28.4681 -15.8480 -15.8480 -15.8477 -15.8477 -15.8470 -15.8470 -15.8468 -15.8468 -15.8378 -15.8378 -15.8376 -15.8376 -15.8363 -15.8363 -15.8362 -15.8362 -12.8773 -12.8773 -12.8770 -12.8770 -12.8738 -12.8738 -12.8732 -12.8732 -12.8717 -12.8717 -12.8712 -12.8712 -12.8666 -12.8666 -12.8662 -12.8662 -12.8599 -12.8599 -12.8595 -12.8595 -12.8565 -12.8565 -12.8557 -12.8557 -11.2913 -11.2913 -11.2896 -11.2896 -11.2720 -11.2720 -11.2680 -11.2680 -10.1894 -10.1894 -10.1868 -10.1868 -10.1627 -10.1627 -10.1574 -10.1574 -10.1320 -10.1320 -10.1274 -10.1274 -10.0893 -10.0893 -10.0881 -10.0881 -2.4745 -2.4745 -2.4156 -2.4156 -2.3651 -2.3651 -2.3606 -2.3606 3.9623 3.9623 4.0848 4.0848 4.5237 4.5237 4.6136 4.6136 5.3728 5.3728 5.4944 5.4944 5.7417 5.7417 5.8772 5.8772 5.9176 5.9176 6.0484 6.0484 6.3414 6.3414 6.5938 6.5938 8.1236 8.1236 8.4045 8.4045 9.0428 9.0428 9.2207 9.2207 9.5272 9.5272 9.7891 9.7891 9.8343 9.8343 10.2196 10.2196 10.5367 10.5367 10.5777 10.5778 10.9197 10.9197 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 0.1982-0.0000 ( 42665 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4733 -28.4733 -28.4722 -28.4722 -28.4704 -28.4704 -28.4693 -28.4693 -15.8479 -15.8479 -15.8475 -15.8475 -15.8472 -15.8472 -15.8469 -15.8469 -15.8374 -15.8374 -15.8373 -15.8373 -15.8366 -15.8366 -15.8365 -15.8365 -12.8765 -12.8765 -12.8758 -12.8758 -12.8747 -12.8747 -12.8737 -12.8737 -12.8716 -12.8716 -12.8700 -12.8700 -12.8683 -12.8683 -12.8675 -12.8675 -12.8586 -12.8586 -12.8582 -12.8582 -12.8570 -12.8570 -12.8567 -12.8567 -11.2871 -11.2871 -11.2824 -11.2824 -11.2776 -11.2776 -11.2710 -11.2710 -10.1780 -10.1780 -10.1720 -10.1720 -10.1544 -10.1544 -10.1449 -10.1449 -10.1419 -10.1419 -10.1329 -10.1329 -10.1084 -10.1084 -10.1054 -10.1054 -2.4708 -2.4708 -2.4071 -2.4071 -2.3730 -2.3730 -2.3638 -2.3638 4.2172 4.2172 4.3385 4.3385 4.3660 4.3660 4.4542 4.4542 5.1546 5.1546 5.3895 5.3895 5.5430 5.5430 5.7563 5.7563 6.0697 6.0697 6.2047 6.2047 6.3216 6.3216 6.6096 6.6096 8.7595 8.7595 8.7969 8.7969 8.8457 8.8457 8.9491 8.9491 9.2707 9.2707 9.7389 9.7389 9.8326 9.8326 10.0850 10.0850 10.4539 10.4539 10.6255 10.6255 10.8001 10.8001 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 0.1982 0.1876 ( 42680 PWs) bands (ev): -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -39.2430 -39.2430 -28.4731 -28.4731 -28.4726 -28.4726 -28.4700 -28.4700 -28.4695 -28.4695 -15.8478 -15.8478 -15.8476 -15.8476 -15.8472 -15.8472 -15.8470 -15.8470 -15.8374 -15.8374 -15.8373 -15.8373 -15.8366 -15.8366 -15.8365 -15.8365 -12.8766 -12.8766 -12.8762 -12.8762 -12.8741 -12.8741 -12.8736 -12.8736 -12.8717 -12.8717 -12.8707 -12.8707 -12.8678 -12.8678 -12.8671 -12.8671 -12.8588 -12.8588 -12.8586 -12.8586 -12.8568 -12.8568 -12.8566 -12.8566 -11.2862 -11.2862 -11.2840 -11.2840 -11.2757 -11.2757 -11.2726 -11.2726 -10.1769 -10.1769 -10.1735 -10.1735 -10.1579 -10.1579 -10.1518 -10.1518 -10.1357 -10.1357 -10.1298 -10.1298 -10.1068 -10.1068 -10.1050 -10.1050 -2.4490 -2.4490 -2.4108 -2.4108 -2.3830 -2.3830 -2.3716 -2.3716 4.0780 4.0780 4.1466 4.1466 4.3731 4.3731 4.4165 4.4165 5.4102 5.4102 5.5642 5.5642 5.6585 5.6585 5.8129 5.8129 6.1672 6.1672 6.2487 6.2487 6.4619 6.4619 6.6341 6.6341 8.3154 8.3154 8.5228 8.5228 8.7256 8.7256 8.7680 8.7680 9.2655 9.2655 9.4872 9.4872 9.7826 9.7826 9.8344 9.8344 10.2968 10.2968 10.6579 10.6579 10.7937 10.7938 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 7.9534 ev ! total energy = -960.18909525 Ry Harris-Foulkes estimate = -960.18909525 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.53384054 Ry hartree contribution = 224.61745633 Ry xc contribution = -217.20681653 Ry ewald contribution = -592.06587639 Ry smearing contrib. (-TS) = -0.00001812 Ry convergence has been achieved in 9 iterations Writing output data file SrLiBi.save init_run : 8.04s CPU 8.30s WALL ( 1 calls) electrons : 219.53s CPU 222.90s WALL ( 1 calls) Called by init_run: wfcinit : 7.30s CPU 7.41s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 191.01s CPU 192.41s WALL ( 10 calls) sum_band : 26.30s CPU 27.30s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 1.90s CPU 2.92s WALL ( 10 calls) mix_rho : 0.15s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 252 calls) cegterg : 183.12s CPU 184.42s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.22s WALL ( 120 calls) addusdens : 1.47s CPU 2.31s WALL ( 10 calls) Called by *egterg: h_psi : 127.75s CPU 128.71s WALL ( 610 calls) s_psi : 7.45s CPU 7.44s WALL ( 610 calls) g_psi : 0.24s CPU 0.23s WALL ( 478 calls) cdiaghg : 29.75s CPU 29.91s WALL ( 586 calls) cegterg:over : 8.86s CPU 8.89s WALL ( 478 calls) cegterg:upda : 7.64s CPU 7.63s WALL ( 478 calls) cegterg:last : 2.56s CPU 2.58s WALL ( 120 calls) cdiaghg:chol : 1.02s CPU 1.04s WALL ( 586 calls) cdiaghg:inve : 0.86s CPU 0.88s WALL ( 586 calls) cdiaghg:para : 1.84s CPU 1.89s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 113.03s CPU 113.93s WALL ( 610 calls) h_psi:vnl : 14.04s CPU 14.08s WALL ( 610 calls) add_vuspsi : 6.86s CPU 6.85s WALL ( 610 calls) General routines calbec : 9.55s CPU 9.62s WALL ( 730 calls) fft : 0.69s CPU 0.66s WALL ( 304 calls) ffts : 0.09s CPU 0.11s WALL ( 80 calls) fftw : 128.11s CPU 129.41s WALL ( 215024 calls) interpolate : 0.25s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 75.56s CPU 76.45s WALL ( 215408 calls) PWSCF : 4m 5.08s CPU 4m13.12s WALL This run was terminated on: 2:34:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=