Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48: 5 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 15 4806 4806 711 Max 55 55 16 4821 4821 722 Sum 3499 3499 985 308113 308113 45785 bravais-lattice index = 14 lattice parameter (alat) = 13.1951 a.u. unit-cell volume = 2180.6767 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.195139 celldm(2)= 1.000000 celldm(3)= 1.546709 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.789556 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.789556 0.613678 0.000000 ) a(3) = ( 0.000000 0.000000 1.546709 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.286596 -0.000000 ) b(2) = ( 0.000000 1.629518 -0.000000 ) b(3) = ( 0.000000 0.000000 0.646534 ) 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 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2155113), wk = 0.0266667 k( 3) = ( 0.0000000 0.3259037 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3259037 0.2155113), wk = 0.0533333 k( 5) = ( 0.0000000 0.6518074 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.6518074 0.2155113), wk = 0.0533333 k( 7) = ( 0.2000000 0.2573193 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2573193 0.2155113), wk = 0.0533333 k( 9) = ( 0.2000000 0.5832230 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.5832230 0.2155113), wk = 0.0533333 k( 11) = ( 0.2000000 0.9091266 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.9091266 0.2155113), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3944881 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3944881 0.2155113), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0685844 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0685844 0.2155113), wk = 0.0533333 k( 17) = ( 0.4000000 0.5146386 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.5146386 0.2155113), wk = 0.0533333 k( 19) = ( 0.4000000 0.8405422 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.8405422 0.2155113), wk = 0.0533333 k( 21) = ( 0.4000000 1.1664459 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.1664459 0.2155113), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1371688 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1371688 0.2155113), wk = 0.0533333 k( 25) = ( 0.4000000 0.1887349 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.1887349 0.2155113), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 308113 G-vectors FFT dimensions: ( 90, 90, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 1228, 70) NL pseudopotentials 3.15 Mb ( 614, 336) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.04 Mb ( 4808) G-vector shells 0.02 Mb ( 2431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 1228, 280) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.72 Mb ( 336, 2, 70) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 57.88080, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 136.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 1.8 total cpu time spent up to now is 107.5 secs total energy = -272.47661643 Ry Harris-Foulkes estimate = -272.88448688 Ry estimated scf accuracy < 0.56013441 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 4.2 total cpu time spent up to now is 163.2 secs total energy = -272.62287516 Ry Harris-Foulkes estimate = -272.72807886 Ry estimated scf accuracy < 0.19369132 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.4 total cpu time spent up to now is 210.1 secs total energy = -272.67095283 Ry Harris-Foulkes estimate = -272.67112366 Ry estimated scf accuracy < 0.00403163 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-06, avg # of iterations = 10.5 total cpu time spent up to now is 275.0 secs total energy = -272.67198598 Ry Harris-Foulkes estimate = -272.67187827 Ry estimated scf accuracy < 0.00025116 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 4.7 total cpu time spent up to now is 332.8 secs total energy = -272.67204362 Ry Harris-Foulkes estimate = -272.67207723 Ry estimated scf accuracy < 0.00007388 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.1 total cpu time spent up to now is 380.1 secs total energy = -272.67206541 Ry Harris-Foulkes estimate = -272.67206694 Ry estimated scf accuracy < 0.00000403 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 3.5 total cpu time spent up to now is 435.2 secs total energy = -272.67206724 Ry Harris-Foulkes estimate = -272.67206724 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 3.3 total cpu time spent up to now is 490.3 secs total energy = -272.67206740 Ry Harris-Foulkes estimate = -272.67206739 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 3.5 total cpu time spent up to now is 549.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38409 PWs) bands (ev): -43.4451 -43.4451 -17.4762 -17.4762 -17.3488 -17.3488 -17.3384 -17.3384 -11.3373 -11.3373 -11.1939 -11.1939 -11.1917 -11.1917 -11.1510 -11.1510 -6.2666 -6.2666 -6.0822 -6.0822 -6.0063 -6.0063 -4.9842 -4.9842 -4.7580 -4.7580 -4.5624 -4.5624 -4.5591 -4.5591 -4.5030 -4.5030 -4.4465 -4.4465 -0.0950 -0.0950 0.1251 0.1251 0.2312 0.2312 0.3283 0.3283 0.3757 0.3757 0.5463 0.5463 0.5553 0.5553 0.6305 0.6305 0.7312 0.7312 0.7583 0.7583 0.8335 0.8335 0.8778 0.8778 5.4086 5.4086 6.5364 6.5364 6.6798 6.6798 6.7232 6.7232 6.9326 6.9326 7.3882 7.3888 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 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 0.2155 ( 38512 PWs) bands (ev): -43.4451 -43.4451 -17.4757 -17.4757 -17.3529 -17.3529 -17.3347 -17.3347 -11.3379 -11.3378 -11.1943 -11.1942 -11.1814 -11.1812 -11.1607 -11.1605 -6.2714 -6.2671 -6.0805 -6.0659 -6.0179 -6.0071 -4.9977 -4.9868 -4.7516 -4.7348 -4.5856 -4.5829 -4.5432 -4.5390 -4.5032 -4.4984 -4.4534 -4.4494 -0.0658 -0.0467 0.0449 0.0752 0.2194 0.2277 0.3337 0.3530 0.4799 0.4814 0.4993 0.5134 0.5460 0.5625 0.6278 0.6485 0.7123 0.7372 0.7496 0.7650 0.8002 0.8006 0.8470 0.8487 5.7020 5.7070 6.3272 6.3278 6.5400 6.5493 6.7067 6.7097 7.0723 7.0751 7.0845 7.0894 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 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 0.3259-0.0000 ( 38522 PWs) bands (ev): -43.4451 -43.4451 -17.4632 -17.4632 -17.3378 -17.3378 -17.3282 -17.3282 -11.3242 -11.3237 -11.1908 -11.1908 -11.1849 -11.1848 -11.1482 -11.1482 -6.2770 -6.2769 -6.1193 -6.1192 -6.0439 -6.0314 -4.9614 -4.9537 -4.8347 -4.8157 -4.6581 -4.6326 -4.6233 -4.6079 -4.5732 -4.5677 -4.4790 -4.4771 -0.0878 -0.0636 0.0493 0.0537 0.1189 0.1578 0.3268 0.3368 0.3874 0.3898 0.4229 0.4422 0.4818 0.5047 0.5664 0.5753 0.6710 0.6974 0.7057 0.7147 0.7678 0.7686 0.7870 0.7943 5.9690 5.9785 6.9782 6.9897 7.0556 7.0562 7.1570 7.1628 7.3196 7.3313 7.6719 7.6802 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 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 0.3259 0.2155 ( 38488 PWs) bands (ev): -43.4451 -43.4451 -17.4628 -17.4628 -17.3416 -17.3416 -17.3248 -17.3248 -11.3245 -11.3240 -11.1953 -11.1953 -11.1737 -11.1735 -11.1547 -11.1546 -6.2822 -6.2786 -6.1146 -6.1007 -6.0499 -6.0428 -4.9747 -4.9582 -4.8297 -4.8035 -4.6522 -4.6448 -4.6313 -4.6001 -4.5623 -4.5554 -4.4937 -4.4752 -0.0758 -0.0540 0.0383 0.0630 0.0982 0.1301 0.3278 0.3421 0.3779 0.4002 0.4295 0.4544 0.4652 0.4953 0.5364 0.5753 0.6695 0.6800 0.7078 0.7226 0.7489 0.7988 0.8068 0.8320 6.0997 6.1085 6.7723 6.7774 6.9070 6.9186 7.2635 7.2734 7.4177 7.4199 7.6426 7.6626 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 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 0.6518-0.0000 ( 38525 PWs) bands (ev): -43.4451 -43.4451 -17.4422 -17.4422 -17.3199 -17.3199 -17.3115 -17.3115 -11.2984 -11.2979 -11.1964 -11.1963 -11.1700 -11.1699 -11.1414 -11.1413 -6.3078 -6.3068 -6.1912 -6.1910 -6.0967 -6.0875 -4.9902 -4.9810 -4.9563 -4.9477 -4.7482 -4.7298 -4.7205 -4.7068 -4.5927 -4.5913 -4.4770 -4.4753 -0.2699 -0.2687 0.0363 0.0475 0.0989 0.1064 0.2440 0.2616 0.3072 0.3072 0.3694 0.3809 0.4223 0.4341 0.4633 0.4677 0.5568 0.5733 0.6054 0.6062 0.7063 0.7095 0.7808 0.7813 6.7068 6.7188 7.1168 7.1197 7.2012 7.2034 7.4589 7.4664 7.6407 7.6440 7.7986 7.8087 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 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 0.6518 0.2155 ( 38520 PWs) bands (ev): -43.4451 -43.4451 -17.4419 -17.4419 -17.3231 -17.3231 -17.3086 -17.3086 -11.2979 -11.2975 -11.1989 -11.1989 -11.1669 -11.1667 -11.1424 -11.1424 -6.3130 -6.3087 -6.1776 -6.1677 -6.1099 -6.1044 -4.9846 -4.9677 -4.9606 -4.9450 -4.7645 -4.7520 -4.7235 -4.7040 -4.5722 -4.5612 -4.5043 -4.4809 -0.2812 -0.2767 0.0647 0.0865 0.1176 0.1358 0.2298 0.2602 0.2669 0.2966 0.3344 0.3572 0.4102 0.4425 0.4662 0.4851 0.5726 0.6029 0.6146 0.6415 0.6950 0.7078 0.7456 0.7628 6.7250 6.7348 7.1092 7.1139 7.1603 7.1644 7.4128 7.4179 7.5866 7.5895 7.8845 7.8977 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 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 0.2573-0.0000 ( 38522 PWs) bands (ev): -43.4451 -43.4451 -17.4632 -17.4632 -17.3378 -17.3378 -17.3282 -17.3282 -11.3242 -11.3237 -11.1908 -11.1908 -11.1849 -11.1848 -11.1482 -11.1482 -6.2770 -6.2769 -6.1193 -6.1192 -6.0439 -6.0314 -4.9614 -4.9537 -4.8347 -4.8157 -4.6581 -4.6326 -4.6233 -4.6079 -4.5732 -4.5677 -4.4790 -4.4771 -0.0878 -0.0636 0.0493 0.0537 0.1189 0.1578 0.3268 0.3368 0.3874 0.3898 0.4229 0.4422 0.4818 0.5047 0.5664 0.5753 0.6710 0.6974 0.7057 0.7147 0.7678 0.7686 0.7870 0.7943 5.9690 5.9785 6.9782 6.9897 7.0556 7.0562 7.1570 7.1628 7.3196 7.3313 7.6720 7.6804 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 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 0.2573 0.2155 ( 38488 PWs) bands (ev): -43.4451 -43.4451 -17.4628 -17.4628 -17.3416 -17.3416 -17.3248 -17.3248 -11.3245 -11.3240 -11.1953 -11.1953 -11.1737 -11.1735 -11.1547 -11.1546 -6.2822 -6.2786 -6.1146 -6.1007 -6.0499 -6.0428 -4.9747 -4.9582 -4.8297 -4.8035 -4.6522 -4.6448 -4.6313 -4.6001 -4.5623 -4.5554 -4.4937 -4.4752 -0.0758 -0.0540 0.0383 0.0630 0.0982 0.1301 0.3278 0.3421 0.3779 0.4002 0.4295 0.4544 0.4652 0.4953 0.5364 0.5753 0.6695 0.6800 0.7078 0.7226 0.7489 0.7988 0.8068 0.8320 6.0997 6.1085 6.7723 6.7774 6.9070 6.9186 7.2635 7.2734 7.4177 7.4199 7.6426 7.6626 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 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 0.5832-0.0000 ( 38548 PWs) bands (ev): -43.4451 -43.4451 -17.4429 -17.4429 -17.3200 -17.3200 -17.3110 -17.3110 -11.2996 -11.2991 -11.1936 -11.1934 -11.1683 -11.1680 -11.1392 -11.1392 -6.3194 -6.3070 -6.2017 -6.1840 -6.1002 -6.0823 -5.0100 -4.9730 -4.9685 -4.9343 -4.7678 -4.7319 -4.7253 -4.7036 -4.6028 -4.5990 -4.4758 -4.4734 -0.2584 -0.2522 0.0133 0.0160 0.0940 0.0940 0.2430 0.2698 0.2872 0.3127 0.3504 0.3734 0.4458 0.4726 0.4964 0.4979 0.5840 0.5939 0.6059 0.6122 0.7257 0.7350 0.7713 0.7972 6.5483 6.5590 7.0104 7.0105 7.3051 7.3114 7.5772 7.5790 7.7625 7.7652 7.8547 7.8618 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 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 0.5832 0.2155 ( 38517 PWs) bands (ev): -43.4451 -43.4451 -17.4426 -17.4426 -17.3232 -17.3232 -17.3081 -17.3081 -11.2990 -11.2985 -11.1971 -11.1970 -11.1642 -11.1640 -11.1403 -11.1403 -6.3237 -6.3102 -6.1876 -6.1619 -6.1121 -6.0996 -5.0015 -4.9835 -4.9525 -4.9360 -4.7703 -4.7571 -4.7224 -4.7123 -4.5823 -4.5683 -4.5026 -4.4801 -0.2605 -0.2575 0.0250 0.0547 0.1132 0.1304 0.2035 0.2310 0.2901 0.2990 0.3216 0.3305 0.4376 0.4706 0.4944 0.5277 0.6139 0.6319 0.6517 0.6634 0.6876 0.7090 0.7558 0.7688 6.5776 6.5878 7.0669 7.0690 7.1043 7.1086 7.5599 7.5668 7.6539 7.6608 7.8940 7.9079 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 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 0.9091-0.0000 ( 38496 PWs) bands (ev): -43.4451 -43.4451 -17.4410 -17.4410 -17.3197 -17.3197 -17.3123 -17.3123 -11.2962 -11.2958 -11.2014 -11.2013 -11.1734 -11.1725 -11.1446 -11.1446 -6.3081 -6.2893 -6.2023 -6.1742 -6.0956 -6.0892 -4.9981 -4.9687 -4.9541 -4.9298 -4.7373 -4.7185 -4.7103 -4.7062 -4.5806 -4.5764 -4.4821 -4.4737 -0.3075 -0.2998 0.0532 0.0584 0.1023 0.1073 0.2544 0.2648 0.2935 0.3173 0.3542 0.3799 0.4098 0.4176 0.4615 0.4733 0.5195 0.5301 0.6004 0.6134 0.6880 0.6937 0.7454 0.7765 6.6934 6.6939 7.0939 7.1046 7.1351 7.1391 7.5027 7.5126 7.7773 7.7790 7.8382 7.8389 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 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 0.9091 0.2155 ( 38510 PWs) bands (ev): -43.4451 -43.4451 -17.4408 -17.4408 -17.3229 -17.3229 -17.3094 -17.3094 -11.2961 -11.2957 -11.2022 -11.2022 -11.1716 -11.1707 -11.1456 -11.1456 -6.3098 -6.2941 -6.1804 -6.1583 -6.1138 -6.1026 -4.9843 -4.9662 -4.9428 -4.9331 -4.7662 -4.7554 -4.7048 -4.6908 -4.5618 -4.5483 -4.5066 -4.4794 -0.3179 -0.3034 0.0268 0.0492 0.1828 0.1910 0.2139 0.2315 0.2964 0.3311 0.3438 0.3704 0.4038 0.4442 0.4489 0.4725 0.5276 0.5743 0.5885 0.6128 0.6787 0.7000 0.7080 0.7400 6.8093 6.8115 6.9161 6.9240 7.1032 7.1127 7.5551 7.5719 7.6447 7.6660 7.8633 7.8672 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 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 = 0.2000-0.3945 0.0000 ( 38472 PWs) bands (ev): -43.4451 -43.4451 -17.4602 -17.4602 -17.3373 -17.3372 -17.3303 -17.3303 -11.3254 -11.3249 -11.1958 -11.1955 -11.1929 -11.1923 -11.1581 -11.1577 -6.2541 -6.2451 -6.1175 -6.1004 -6.0435 -6.0378 -4.9135 -4.9055 -4.8268 -4.8096 -4.6418 -4.6234 -4.6122 -4.5971 -4.5524 -4.5468 -4.4818 -4.4738 -0.1545 -0.1277 0.0344 0.0362 0.0928 0.1391 0.3338 0.3406 0.3611 0.3667 0.4049 0.4147 0.4869 0.4871 0.5063 0.5304 0.6248 0.6271 0.6546 0.6787 0.7454 0.7618 0.7828 0.7886 6.3268 6.3353 7.0000 7.0096 7.1866 7.1884 7.2525 7.2617 7.3188 7.3253 7.6617 7.6707 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 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 = 0.2000-0.3945 0.2155 ( 38463 PWs) bands (ev): -43.4451 -43.4451 -17.4599 -17.4599 -17.3411 -17.3411 -17.3268 -17.3268 -11.3256 -11.3250 -11.2024 -11.2023 -11.1805 -11.1799 -11.1636 -11.1633 -6.2554 -6.2501 -6.1010 -6.0929 -6.0528 -6.0474 -4.9183 -4.9163 -4.8175 -4.8014 -4.6624 -4.6235 -4.6072 -4.6011 -4.5427 -4.5296 -4.4948 -4.4662 -0.1416 -0.1168 0.0217 0.0297 0.0742 0.1124 0.3165 0.3249 0.3676 0.3886 0.4173 0.4250 0.4576 0.4738 0.5310 0.5647 0.5894 0.6295 0.6645 0.6980 0.7497 0.7567 0.7796 0.8033 6.4244 6.4331 6.9969 7.0012 7.0263 7.0345 7.2477 7.2565 7.4488 7.4653 7.6551 7.6681 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 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 = 0.2000-0.0686-0.0000 ( 38512 PWs) bands (ev): -43.4451 -43.4451 -17.4739 -17.4739 -17.3484 -17.3484 -17.3400 -17.3400 -11.3399 -11.3399 -11.1999 -11.1999 -11.1949 -11.1949 -11.1573 -11.1573 -6.2445 -6.2445 -6.0730 -6.0730 -6.0082 -6.0082 -4.9447 -4.9447 -4.7475 -4.7475 -4.5619 -4.5619 -4.5476 -4.5476 -4.4987 -4.4987 -4.4396 -4.4396 -0.1280 -0.1280 0.0451 0.0451 0.2295 0.2295 0.3401 0.3401 0.3628 0.3628 0.4941 0.4941 0.5513 0.5513 0.6393 0.6393 0.6878 0.6878 0.7420 0.7420 0.7983 0.7983 0.8660 0.8660 5.6679 5.6679 6.5114 6.5114 6.7300 6.7300 6.8791 6.8791 7.0619 7.0619 7.3356 7.3356 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 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 = 0.2000-0.0686 0.2155 ( 38474 PWs) bands (ev): -43.4451 -43.4451 -17.4735 -17.4735 -17.3525 -17.3525 -17.3362 -17.3362 -11.3404 -11.3404 -11.2000 -11.2000 -11.1852 -11.1852 -11.1664 -11.1663 -6.2490 -6.2453 -6.0709 -6.0568 -6.0202 -6.0093 -4.9580 -4.9482 -4.7414 -4.7260 -4.5875 -4.5770 -4.5349 -4.5308 -4.4968 -4.4911 -4.4463 -4.4412 -0.0930 -0.0762 0.0093 0.0340 0.2257 0.2332 0.2831 0.2933 0.4164 0.4203 0.4809 0.4898 0.5142 0.5301 0.6414 0.6464 0.6975 0.7038 0.7486 0.7515 0.7946 0.7965 0.8443 0.8451 5.9334 5.9386 6.4958 6.4996 6.5839 6.5845 6.7939 6.7986 7.0925 7.1045 7.1718 7.1754 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 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 0.5146-0.0000 ( 38525 PWs) bands (ev): -43.4451 -43.4451 -17.4422 -17.4422 -17.3199 -17.3199 -17.3115 -17.3115 -11.2984 -11.2979 -11.1964 -11.1963 -11.1700 -11.1699 -11.1414 -11.1413 -6.3078 -6.3068 -6.1912 -6.1910 -6.0967 -6.0875 -4.9902 -4.9810 -4.9563 -4.9477 -4.7482 -4.7298 -4.7205 -4.7068 -4.5927 -4.5913 -4.4770 -4.4753 -0.2699 -0.2687 0.0363 0.0475 0.0989 0.1064 0.2440 0.2616 0.3072 0.3072 0.3694 0.3809 0.4223 0.4341 0.4633 0.4677 0.5568 0.5733 0.6054 0.6062 0.7063 0.7095 0.7808 0.7813 6.7068 6.7188 7.1168 7.1197 7.2012 7.2034 7.4589 7.4664 7.6407 7.6440 7.7986 7.8087 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 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 0.5146 0.2155 ( 38520 PWs) bands (ev): -43.4451 -43.4451 -17.4419 -17.4419 -17.3231 -17.3231 -17.3086 -17.3086 -11.2979 -11.2975 -11.1989 -11.1989 -11.1669 -11.1667 -11.1424 -11.1424 -6.3130 -6.3087 -6.1776 -6.1677 -6.1099 -6.1044 -4.9846 -4.9677 -4.9606 -4.9450 -4.7645 -4.7520 -4.7235 -4.7040 -4.5722 -4.5612 -4.5043 -4.4809 -0.2812 -0.2767 0.0647 0.0865 0.1176 0.1358 0.2298 0.2602 0.2669 0.2966 0.3344 0.3572 0.4102 0.4425 0.4662 0.4851 0.5726 0.6029 0.6146 0.6415 0.6950 0.7078 0.7456 0.7628 6.7250 6.7348 7.1092 7.1139 7.1603 7.1644 7.4128 7.4179 7.5866 7.5895 7.8844 7.8977 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 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 0.8405-0.0000 ( 38496 PWs) bands (ev): -43.4451 -43.4451 -17.4410 -17.4410 -17.3197 -17.3197 -17.3123 -17.3123 -11.2962 -11.2958 -11.2014 -11.2013 -11.1734 -11.1725 -11.1446 -11.1446 -6.3081 -6.2893 -6.2023 -6.1742 -6.0956 -6.0892 -4.9981 -4.9687 -4.9541 -4.9298 -4.7373 -4.7185 -4.7103 -4.7062 -4.5806 -4.5764 -4.4821 -4.4737 -0.3075 -0.2998 0.0532 0.0584 0.1023 0.1073 0.2544 0.2648 0.2935 0.3173 0.3542 0.3799 0.4098 0.4176 0.4615 0.4733 0.5195 0.5301 0.6004 0.6134 0.6880 0.6937 0.7454 0.7765 6.6934 6.6939 7.0939 7.1046 7.1351 7.1391 7.5027 7.5126 7.7773 7.7790 7.8382 7.8389 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 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 0.8405 0.2155 ( 38510 PWs) bands (ev): -43.4451 -43.4451 -17.4408 -17.4408 -17.3229 -17.3229 -17.3094 -17.3094 -11.2961 -11.2957 -11.2022 -11.2022 -11.1716 -11.1707 -11.1456 -11.1456 -6.3098 -6.2941 -6.1804 -6.1583 -6.1138 -6.1026 -4.9843 -4.9662 -4.9428 -4.9331 -4.7662 -4.7554 -4.7048 -4.6908 -4.5618 -4.5483 -4.5066 -4.4794 -0.3179 -0.3034 0.0268 0.0492 0.1828 0.1910 0.2139 0.2315 0.2964 0.3311 0.3438 0.3704 0.4038 0.4442 0.4489 0.4725 0.5276 0.5743 0.5885 0.6128 0.6787 0.7000 0.7080 0.7400 6.8093 6.8115 6.9161 6.9240 7.1032 7.1127 7.5551 7.5719 7.6447 7.6660 7.8633 7.8672 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 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 1.1664-0.0000 ( 38440 PWs) bands (ev): -43.4451 -43.4451 -17.4583 -17.4583 -17.3369 -17.3369 -17.3316 -17.3316 -11.3263 -11.3257 -11.1987 -11.1981 -11.1978 -11.1970 -11.1644 -11.1637 -6.2403 -6.2244 -6.1166 -6.0890 -6.0431 -6.0431 -4.8889 -4.8689 -4.8328 -4.7945 -4.6382 -4.6140 -4.5995 -4.5930 -4.5379 -4.5333 -4.4824 -4.4733 -0.1954 -0.1678 0.0128 0.0180 0.0705 0.1162 0.3055 0.3149 0.3303 0.3452 0.3670 0.3963 0.4845 0.4911 0.5326 0.5590 0.5882 0.6057 0.6227 0.6618 0.7361 0.7622 0.7818 0.7877 6.7064 6.7109 6.9144 6.9334 6.9872 6.9951 7.2239 7.2305 7.4471 7.4581 7.8495 7.8698 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 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 1.1664 0.2155 ( 38475 PWs) bands (ev): -43.4451 -43.4451 -17.4580 -17.4580 -17.3408 -17.3408 -17.3281 -17.3281 -11.3263 -11.3257 -11.2069 -11.2068 -11.1845 -11.1837 -11.1691 -11.1686 -6.2413 -6.2291 -6.0995 -6.0819 -6.0573 -6.0489 -4.8895 -4.8810 -4.8241 -4.7842 -4.6685 -4.6282 -4.5917 -4.5835 -4.5323 -4.5140 -4.4932 -4.4622 -0.1793 -0.1522 -0.0118 -0.0094 0.0496 0.0826 0.3119 0.3198 0.3488 0.3713 0.4041 0.4049 0.4639 0.4792 0.5373 0.5416 0.5674 0.5975 0.6521 0.6815 0.7451 0.7568 0.7713 0.7938 6.7541 6.7608 6.9815 6.9904 7.0523 7.0557 7.1124 7.1239 7.5432 7.5463 7.6631 7.6719 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 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 = 0.4000-0.1372-0.0000 ( 38498 PWs) bands (ev): -43.4451 -43.4451 -17.4701 -17.4701 -17.3477 -17.3477 -17.3427 -17.3427 -11.3442 -11.3442 -11.2096 -11.2096 -11.1998 -11.1998 -11.1672 -11.1672 -6.2071 -6.2071 -6.0589 -6.0589 -6.0138 -6.0138 -4.8748 -4.8748 -4.7325 -4.7325 -4.5735 -4.5735 -4.5152 -4.5152 -4.4919 -4.4919 -4.4284 -4.4284 -0.1797 -0.1797 -0.0784 -0.0784 0.2370 0.2370 0.2947 0.2947 0.3362 0.3362 0.3700 0.3700 0.5597 0.5597 0.6106 0.6106 0.6815 0.6815 0.7334 0.7334 0.7864 0.7864 0.8561 0.8561 6.2087 6.2087 6.3614 6.3614 6.7389 6.7389 7.1274 7.1274 7.1359 7.1359 7.5219 7.5219 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 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 = 0.4000-0.1372 0.2155 ( 38502 PWs) bands (ev): -43.4451 -43.4451 -17.4697 -17.4697 -17.3519 -17.3519 -17.3388 -17.3388 -11.3447 -11.3446 -11.2095 -11.2095 -11.1917 -11.1913 -11.1753 -11.1749 -6.2108 -6.2084 -6.0562 -6.0427 -6.0267 -6.0152 -4.8874 -4.8798 -4.7275 -4.7133 -4.5987 -4.5802 -4.5130 -4.5041 -4.4867 -4.4775 -4.4341 -4.4278 -0.1523 -0.1451 -0.0419 -0.0330 0.1807 0.1856 0.2390 0.2472 0.2857 0.2982 0.4260 0.4308 0.4978 0.4995 0.6460 0.6569 0.7040 0.7155 0.7338 0.7367 0.7956 0.7966 0.8475 0.8484 6.3967 6.3969 6.4754 6.4788 6.8035 6.8036 6.8883 6.8891 7.1585 7.1622 7.4730 7.4840 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 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 0.1887-0.0000 ( 38472 PWs) bands (ev): -43.4451 -43.4451 -17.4602 -17.4602 -17.3373 -17.3372 -17.3303 -17.3303 -11.3254 -11.3249 -11.1958 -11.1955 -11.1929 -11.1923 -11.1581 -11.1577 -6.2541 -6.2451 -6.1175 -6.1004 -6.0435 -6.0378 -4.9135 -4.9055 -4.8268 -4.8096 -4.6418 -4.6234 -4.6122 -4.5971 -4.5524 -4.5468 -4.4818 -4.4738 -0.1545 -0.1277 0.0344 0.0362 0.0928 0.1391 0.3338 0.3406 0.3611 0.3667 0.4049 0.4147 0.4869 0.4871 0.5063 0.5304 0.6248 0.6271 0.6546 0.6787 0.7454 0.7618 0.7828 0.7886 6.3268 6.3353 7.0000 7.0096 7.1866 7.1884 7.2525 7.2617 7.3188 7.3253 7.6617 7.6707 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 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 0.1887 0.2155 ( 38463 PWs) bands (ev): -43.4451 -43.4451 -17.4599 -17.4599 -17.3411 -17.3411 -17.3268 -17.3268 -11.3256 -11.3250 -11.2024 -11.2023 -11.1805 -11.1799 -11.1636 -11.1633 -6.2554 -6.2501 -6.1010 -6.0929 -6.0528 -6.0474 -4.9183 -4.9163 -4.8175 -4.8014 -4.6624 -4.6235 -4.6072 -4.6011 -4.5427 -4.5296 -4.4948 -4.4662 -0.1416 -0.1168 0.0217 0.0297 0.0742 0.1124 0.3165 0.3249 0.3676 0.3886 0.4173 0.4250 0.4576 0.4738 0.5310 0.5647 0.5894 0.6295 0.6645 0.6980 0.7497 0.7567 0.7796 0.8033 6.4244 6.4331 6.9969 7.0012 7.0263 7.0345 7.2477 7.2565 7.4488 7.4653 7.6551 7.6681 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 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 1.5091 ev ! total energy = -272.67206741 Ry Harris-Foulkes estimate = -272.67206742 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.43222669 Ry hartree contribution = 51.86862366 Ry xc contribution = -65.99361572 Ry ewald contribution = -189.11484867 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs3LiCl4.save init_run : 14.06s CPU 14.44s WALL ( 1 calls) electrons : 525.26s CPU 532.46s WALL ( 1 calls) Called by init_run: wfcinit : 12.39s CPU 12.58s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 434.64s CPU 441.15s WALL ( 10 calls) sum_band : 82.69s CPU 83.19s WALL ( 10 calls) v_of_rho : 0.29s CPU 0.31s WALL ( 10 calls) v_h : 0.04s CPU 0.03s WALL ( 10 calls) v_xc : 0.25s CPU 0.28s WALL ( 10 calls) newd : 8.12s CPU 8.15s WALL ( 10 calls) mix_rho : 0.21s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.31s CPU 2.34s WALL ( 546 calls) cegterg : 394.60s CPU 400.77s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.03s WALL ( 260 calls) addusdens : 1.62s CPU 1.61s WALL ( 10 calls) Called by *egterg: h_psi : 312.03s CPU 313.70s WALL ( 1385 calls) s_psi : 23.97s CPU 23.96s WALL ( 1385 calls) g_psi : 0.51s CPU 0.49s WALL ( 1099 calls) cdiaghg : 21.24s CPU 21.62s WALL ( 1333 calls) cegterg:over : 17.69s CPU 17.77s WALL ( 1099 calls) cegterg:upda : 16.68s CPU 16.77s WALL ( 1099 calls) cegterg:last : 5.82s CPU 5.84s WALL ( 260 calls) cdiaghg:chol : 1.03s CPU 1.06s WALL ( 1333 calls) cdiaghg:inve : 0.84s CPU 0.85s WALL ( 1333 calls) cdiaghg:para : 1.73s CPU 1.77s WALL ( 2666 calls) Called by h_psi: h_psi:vloc : 257.14s CPU 258.47s WALL ( 1385 calls) h_psi:vnl : 53.76s CPU 54.01s WALL ( 1385 calls) add_vuspsi : 26.38s CPU 26.51s WALL ( 1385 calls) General routines calbec : 35.93s CPU 36.14s WALL ( 1645 calls) fft : 0.31s CPU 0.40s WALL ( 192 calls) fftw : 278.40s CPU 279.96s WALL ( 251484 calls) Parallel routines fft_scatter : 94.87s CPU 95.62s WALL ( 251676 calls) PWSCF : 9m16.28s CPU 9m29.75s WALL This run was terminated on: 11:57:34 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=