Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 163 163 43 16523 16523 2253 Max 164 164 44 16528 16528 2258 Sum 5881 5881 1565 594899 594899 81179 bravais-lattice index = 14 lattice parameter (alat) = 12.8645 a.u. unit-cell volume = 4211.3631 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 12.864499 celldm(2)= 1.083128 celldm(3)= 1.826268 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 1.083128 0.000000 ) a(3) = ( 0.000000 0.000000 1.826268 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.923252 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547565 ) 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) 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 ) ( 0.5415638 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9131339 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5415638 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9131339 ) 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 ) ( 0.5415638 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9131339 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 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 = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5415638 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9131339 ) 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1825216), wk = 0.0555556 k( 3) = ( 0.0000000 0.3077507 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3077507 0.1825216), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1825216), wk = 0.1111111 k( 7) = ( 0.2500000 0.3077507 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3077507 0.1825216), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1825216), wk = 0.0555556 k( 11) = ( -0.5000000 0.3077507 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3077507 0.1825216), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 594899 G-vectors FFT dimensions: ( 90, 96, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.02 Mb ( 4200, 172) NL pseudopotentials 24.61 Mb ( 2100, 768) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.13 Mb ( 16525) G-vector shells 0.06 Mb ( 8344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 44.09 Mb ( 4200, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 4.03 Mb ( 768, 2, 172) Arrays for rho mixing 5.27 Mb ( 43200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 143.81029, renormalised to 144.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 27.1 secs per-process dynamical memory: 4.2 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 = 6.57E-04, avg # of iterations = 4.4 total cpu time spent up to now is 158.9 secs total energy = -694.88596339 Ry Harris-Foulkes estimate = -695.53128934 Ry estimated scf accuracy < 0.94870582 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 5.9 total cpu time spent up to now is 244.9 secs total energy = -695.14784936 Ry Harris-Foulkes estimate = -695.26174752 Ry estimated scf accuracy < 0.20945495 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.5 total cpu time spent up to now is 315.9 secs total energy = -695.19851516 Ry Harris-Foulkes estimate = -695.19767626 Ry estimated scf accuracy < 0.00557481 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 9.6 total cpu time spent up to now is 409.9 secs total energy = -695.19981145 Ry Harris-Foulkes estimate = -695.19963899 Ry estimated scf accuracy < 0.00046191 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 3.2 total cpu time spent up to now is 481.4 secs total energy = -695.19994212 Ry Harris-Foulkes estimate = -695.19996744 Ry estimated scf accuracy < 0.00008210 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.8 total cpu time spent up to now is 549.4 secs total energy = -695.19996939 Ry Harris-Foulkes estimate = -695.19996866 Ry estimated scf accuracy < 0.00000319 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 636.3 secs total energy = -695.19997171 Ry Harris-Foulkes estimate = -695.19997167 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.8 total cpu time spent up to now is 706.1 secs total energy = -695.19997182 Ry Harris-Foulkes estimate = -695.19997180 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 781.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 74375 PWs) bands (ev): -41.7358 -41.7358 -41.7358 -41.7358 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7350 -41.7350 -16.5991 -16.5991 -16.5972 -16.5972 -16.5498 -16.5498 -16.5495 -16.5495 -11.4925 -11.4925 -11.4784 -11.4784 -11.2697 -11.2697 -11.2650 -11.2650 -11.2553 -11.2553 -11.2541 -11.2541 -11.2029 -11.2029 -11.1516 -11.1516 -11.1424 -11.1424 -11.1100 -11.1100 -11.1048 -11.1048 -11.0612 -11.0612 -5.4637 -5.4637 -5.4446 -5.4446 -5.3405 -5.3405 -5.2980 -5.2980 -4.1573 -4.1573 -4.1422 -4.1422 -3.9943 -3.9943 -3.9893 -3.9893 -3.9669 -3.9669 -3.8779 -3.8779 -3.8394 -3.8394 -3.8347 -3.8347 -0.7222 -0.7222 -0.7018 -0.7018 -0.6233 -0.6233 -0.6223 -0.6223 -0.5431 -0.5431 -0.4682 -0.4682 -0.3156 -0.3156 -0.1580 -0.1580 -0.1483 -0.1483 0.0016 0.0016 0.0398 0.0398 0.1090 0.1090 0.1185 0.1185 0.1728 0.1728 0.2787 0.2787 0.3909 0.3909 0.4111 0.4111 0.4194 0.4194 0.4723 0.4723 0.5973 0.5973 0.6045 0.6045 0.7666 0.7666 0.7720 0.7720 0.8481 0.8481 0.8733 0.8733 0.9393 0.9393 0.9655 0.9655 0.9769 0.9769 1.0005 1.0005 1.0174 1.0174 1.0320 1.0320 1.0511 1.0511 1.0934 1.0934 1.1453 1.1453 1.2169 1.2169 1.2205 1.2205 6.7626 6.7626 7.6259 7.6259 7.7313 7.7313 7.7512 7.7512 7.8038 7.8038 7.8199 7.8199 7.8418 7.8418 7.8944 7.8944 8.3141 8.3141 8.3409 8.3409 8.5551 8.5552 8.5785 8.5785 8.7731 8.7731 8.9503 8.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1825 ( 74396 PWs) bands (ev): -41.7358 -41.7358 -41.7358 -41.7358 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -16.5987 -16.5987 -16.5977 -16.5977 -16.5497 -16.5497 -16.5495 -16.5495 -11.4892 -11.4892 -11.4822 -11.4822 -11.2691 -11.2691 -11.2668 -11.2668 -11.2550 -11.2550 -11.2544 -11.2544 -11.1928 -11.1928 -11.1695 -11.1695 -11.1328 -11.1328 -11.1140 -11.1140 -11.0922 -11.0922 -11.0700 -11.0700 -5.4590 -5.4590 -5.4494 -5.4494 -5.3294 -5.3294 -5.3082 -5.3082 -4.1523 -4.1523 -4.1448 -4.1448 -3.9902 -3.9902 -3.9770 -3.9770 -3.9612 -3.9612 -3.9062 -3.9062 -3.8382 -3.8382 -3.8358 -3.8358 -0.7371 -0.7371 -0.7344 -0.7344 -0.5760 -0.5760 -0.5598 -0.5598 -0.5252 -0.5252 -0.4878 -0.4878 -0.3088 -0.3088 -0.2237 -0.2237 -0.1540 -0.1540 -0.1453 -0.1453 0.0270 0.0270 0.0734 0.0734 0.1622 0.1622 0.2324 0.2324 0.3563 0.3563 0.3619 0.3619 0.4192 0.4192 0.5484 0.5484 0.5575 0.5575 0.5720 0.5720 0.6942 0.6942 0.7456 0.7456 0.7672 0.7672 0.8152 0.8152 0.8512 0.8512 0.8799 0.8799 0.9240 0.9240 0.9452 0.9452 0.9939 0.9939 1.0113 1.0113 1.0152 1.0152 1.0577 1.0577 1.0997 1.0997 1.1305 1.1305 1.2132 1.2132 1.2162 1.2162 7.0048 7.0048 7.5404 7.5404 7.7165 7.7165 7.7539 7.7539 7.8165 7.8165 7.8350 7.8350 7.9570 7.9570 8.0291 8.0291 8.0430 8.0430 8.2530 8.2530 8.4285 8.4285 8.6303 8.6303 8.6733 8.6733 8.8060 8.8060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3078-0.0000 ( 74333 PWs) bands (ev): -41.7357 -41.7357 -41.7356 -41.7356 -41.7354 -41.7354 -41.7353 -41.7353 -41.7351 -41.7351 -41.7350 -41.7350 -41.7350 -41.7350 -41.7350 -41.7350 -16.5948 -16.5948 -16.5938 -16.5938 -16.5528 -16.5528 -16.5525 -16.5525 -11.4466 -11.4466 -11.4279 -11.4279 -11.3383 -11.3383 -11.3176 -11.3176 -11.2435 -11.2435 -11.2336 -11.2336 -11.2028 -11.2028 -11.1752 -11.1752 -11.1326 -11.1326 -11.1258 -11.1258 -11.0968 -11.0968 -11.0814 -11.0814 -5.4369 -5.4369 -5.4258 -5.4258 -5.3215 -5.3215 -5.2984 -5.2984 -4.1064 -4.1064 -4.0889 -4.0889 -3.9812 -3.9812 -3.9686 -3.9686 -3.9254 -3.9254 -3.8872 -3.8872 -3.8238 -3.8238 -3.8172 -3.8172 -0.6783 -0.6783 -0.6368 -0.6368 -0.5820 -0.5820 -0.4909 -0.4909 -0.4293 -0.4293 -0.2652 -0.2652 -0.2229 -0.2229 -0.1715 -0.1715 -0.0919 -0.0919 -0.0279 -0.0279 0.0142 0.0142 0.0230 0.0230 0.1239 0.1239 0.2235 0.2235 0.2429 0.2429 0.2989 0.2989 0.3512 0.3512 0.4075 0.4075 0.5081 0.5081 0.5588 0.5588 0.5747 0.5747 0.6736 0.6736 0.7077 0.7077 0.7153 0.7153 0.7327 0.7327 0.7718 0.7718 0.8083 0.8083 0.8430 0.8430 0.8883 0.8883 0.8937 0.8937 0.9344 0.9344 0.9462 0.9462 1.0273 1.0273 1.0407 1.0407 1.1274 1.1274 1.1449 1.1449 7.3823 7.3823 8.0370 8.0370 8.0494 8.0494 8.0996 8.0996 8.1306 8.1306 8.1654 8.1654 8.2948 8.2948 8.3883 8.3884 8.5416 8.5416 8.5718 8.5718 8.5892 8.5892 8.6699 8.6700 8.7716 8.7716 8.7976 8.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3078 0.1825 ( 74320 PWs) bands (ev): -41.7357 -41.7357 -41.7356 -41.7356 -41.7354 -41.7354 -41.7353 -41.7353 -41.7351 -41.7351 -41.7351 -41.7351 -41.7350 -41.7350 -41.7350 -41.7350 -16.5946 -16.5946 -16.5940 -16.5940 -16.5527 -16.5527 -16.5525 -16.5525 -11.4425 -11.4425 -11.4332 -11.4332 -11.3336 -11.3336 -11.3234 -11.3234 -11.2409 -11.2409 -11.2362 -11.2362 -11.1957 -11.1957 -11.1827 -11.1827 -11.1258 -11.1258 -11.1184 -11.1184 -11.1005 -11.1005 -11.0893 -11.0893 -5.4370 -5.4370 -5.4242 -5.4242 -5.3163 -5.3163 -5.3045 -5.3045 -4.1081 -4.1081 -4.0847 -4.0847 -3.9650 -3.9650 -3.9599 -3.9599 -3.9339 -3.9339 -3.9098 -3.9098 -3.8215 -3.8215 -3.8177 -3.8177 -0.6609 -0.6609 -0.6368 -0.6368 -0.5297 -0.5297 -0.4801 -0.4801 -0.4262 -0.4262 -0.3195 -0.3195 -0.2620 -0.2620 -0.2322 -0.2322 -0.0957 -0.0957 -0.0590 -0.0590 -0.0135 -0.0135 -0.0021 -0.0021 0.1454 0.1454 0.2099 0.2099 0.3487 0.3487 0.3804 0.3804 0.4470 0.4470 0.4704 0.4704 0.5153 0.5153 0.5331 0.5331 0.5606 0.5606 0.5982 0.5982 0.6556 0.6556 0.6998 0.6998 0.7110 0.7110 0.7463 0.7463 0.8094 0.8094 0.8459 0.8459 0.8935 0.8935 0.9064 0.9064 0.9264 0.9264 0.9834 0.9834 1.0266 1.0266 1.0452 1.0452 1.1085 1.1085 1.1362 1.1362 7.5598 7.5598 8.0065 8.0065 8.0480 8.0480 8.0626 8.0626 8.0849 8.0849 8.1820 8.1820 8.1966 8.1966 8.2683 8.2683 8.3622 8.3622 8.4714 8.4714 8.5441 8.5441 8.5726 8.5726 8.8826 8.8826 8.9592 8.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 74320 PWs) bands (ev): -41.7357 -41.7357 -41.7357 -41.7357 -41.7352 -41.7352 -41.7352 -41.7352 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7350 -41.7350 -16.5911 -16.5911 -16.5895 -16.5895 -16.5560 -16.5560 -16.5560 -16.5560 -11.4658 -11.4658 -11.4481 -11.4481 -11.3133 -11.3133 -11.2959 -11.2959 -11.2469 -11.2469 -11.2402 -11.2402 -11.2132 -11.2132 -11.1669 -11.1669 -11.1385 -11.1385 -11.1093 -11.1093 -11.1089 -11.1089 -11.0789 -11.0789 -5.4286 -5.4286 -5.4160 -5.4160 -5.3440 -5.3440 -5.3089 -5.3089 -4.1118 -4.1118 -4.0865 -4.0865 -4.0153 -4.0153 -3.9781 -3.9781 -3.9404 -3.9404 -3.8761 -3.8761 -3.8084 -3.8084 -3.7944 -3.7944 -0.7108 -0.7108 -0.7036 -0.7036 -0.6470 -0.6470 -0.5716 -0.5716 -0.5565 -0.5565 -0.5063 -0.5063 -0.2820 -0.2820 -0.0797 -0.0797 -0.0731 -0.0731 0.0051 0.0051 0.0531 0.0531 0.0909 0.0909 0.0991 0.0991 0.2313 0.2313 0.2461 0.2461 0.3225 0.3225 0.3926 0.3926 0.4915 0.4915 0.5760 0.5760 0.5925 0.5925 0.6107 0.6107 0.6242 0.6242 0.6433 0.6433 0.7657 0.7657 0.7986 0.7986 0.8428 0.8428 0.8734 0.8734 0.9404 0.9404 0.9952 0.9952 1.0051 1.0051 1.0222 1.0222 1.0551 1.0551 1.0696 1.0696 1.0837 1.0837 1.1521 1.1521 1.1940 1.1940 7.1688 7.1688 7.5584 7.5584 7.6194 7.6194 7.7010 7.7010 7.8589 7.8589 7.9783 7.9783 8.0246 8.0246 8.1432 8.1432 8.3796 8.3796 8.4542 8.4542 8.4800 8.4801 8.6334 8.6334 8.6733 8.6734 8.8647 8.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1825 ( 74370 PWs) bands (ev): -41.7357 -41.7357 -41.7357 -41.7357 -41.7352 -41.7352 -41.7352 -41.7352 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -16.5907 -16.5907 -16.5899 -16.5899 -16.5560 -16.5560 -16.5560 -16.5560 -11.4618 -11.4618 -11.4530 -11.4530 -11.3101 -11.3101 -11.3017 -11.3017 -11.2444 -11.2444 -11.2411 -11.2411 -11.2017 -11.2017 -11.1794 -11.1794 -11.1315 -11.1315 -11.1166 -11.1166 -11.0996 -11.0996 -11.0851 -11.0851 -5.4251 -5.4251 -5.4187 -5.4187 -5.3354 -5.3354 -5.3178 -5.3178 -4.1036 -4.1036 -4.0905 -4.0905 -4.0058 -4.0058 -3.9865 -3.9865 -3.9283 -3.9283 -3.8953 -3.8953 -3.8051 -3.8051 -3.7983 -3.7983 -0.7099 -0.7099 -0.6870 -0.6870 -0.6550 -0.6550 -0.5717 -0.5717 -0.5048 -0.5048 -0.4815 -0.4815 -0.3007 -0.3007 -0.2444 -0.2444 -0.0956 -0.0956 -0.0797 -0.0797 0.0649 0.0649 0.0812 0.0812 0.1996 0.1996 0.2372 0.2372 0.3636 0.3636 0.3988 0.3988 0.4417 0.4417 0.4981 0.4981 0.5103 0.5103 0.5663 0.5663 0.6185 0.6185 0.6274 0.6274 0.6753 0.6753 0.7042 0.7042 0.8122 0.8122 0.8770 0.8770 0.8910 0.8910 0.9364 0.9364 0.9652 0.9652 0.9767 0.9767 1.0131 1.0131 1.0318 1.0318 1.0569 1.0569 1.0773 1.0773 1.1610 1.1610 1.1827 1.1827 7.3655 7.3655 7.6146 7.6146 7.6443 7.6443 7.8015 7.8015 7.8552 7.8552 7.9061 7.9061 8.0151 8.0151 8.1290 8.1290 8.2696 8.2696 8.3873 8.3873 8.4114 8.4114 8.5290 8.5290 8.6462 8.6462 8.7382 8.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3078-0.0000 ( 74359 PWs) bands (ev): -41.7356 -41.7356 -41.7355 -41.7355 -41.7353 -41.7353 -41.7353 -41.7353 -41.7352 -41.7352 -41.7351 -41.7351 -41.7351 -41.7351 -41.7350 -41.7350 -16.5879 -16.5879 -16.5870 -16.5870 -16.5580 -16.5580 -16.5579 -16.5579 -11.4223 -11.4223 -11.4004 -11.4004 -11.3205 -11.3205 -11.2994 -11.2994 -11.2826 -11.2826 -11.2628 -11.2628 -11.2220 -11.2220 -11.2034 -11.2034 -11.1261 -11.1261 -11.1223 -11.1223 -11.1042 -11.1042 -11.0952 -11.0952 -5.4049 -5.4049 -5.3947 -5.3947 -5.3237 -5.3237 -5.3023 -5.3023 -4.0535 -4.0535 -4.0408 -4.0408 -3.9801 -3.9801 -3.9661 -3.9661 -3.9081 -3.9081 -3.8644 -3.8644 -3.8030 -3.8030 -3.7954 -3.7954 -0.6079 -0.6079 -0.5653 -0.5653 -0.5619 -0.5619 -0.4868 -0.4868 -0.4355 -0.4355 -0.2384 -0.2384 -0.1956 -0.1956 -0.1716 -0.1716 -0.1091 -0.1091 -0.0888 -0.0888 0.0615 0.0615 0.0710 0.0710 0.1046 0.1046 0.1256 0.1256 0.1690 0.1690 0.2829 0.2829 0.3606 0.3606 0.3975 0.3975 0.4704 0.4704 0.4801 0.4801 0.6190 0.6190 0.6301 0.6301 0.6565 0.6565 0.6891 0.6891 0.7460 0.7460 0.7641 0.7641 0.7809 0.7809 0.8170 0.8170 0.8323 0.8323 0.8698 0.8698 0.8925 0.8925 0.9282 0.9282 0.9855 0.9855 1.0109 1.0109 1.0528 1.0528 1.0639 1.0639 7.6772 7.6772 7.8798 7.8798 7.9465 7.9465 8.0274 8.0274 8.2050 8.2050 8.2315 8.2315 8.3174 8.3174 8.5468 8.5468 8.5746 8.5746 8.7182 8.7182 8.7941 8.7941 8.8240 8.8240 8.9538 8.9538 8.9807 8.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3078 0.1825 ( 74321 PWs) bands (ev): -41.7356 -41.7356 -41.7356 -41.7356 -41.7353 -41.7353 -41.7353 -41.7353 -41.7352 -41.7352 -41.7351 -41.7351 -41.7351 -41.7351 -41.7350 -41.7350 -16.5877 -16.5877 -16.5872 -16.5872 -16.5580 -16.5580 -16.5579 -16.5579 -11.4177 -11.4177 -11.4070 -11.4070 -11.3172 -11.3172 -11.3077 -11.3077 -11.2747 -11.2747 -11.2659 -11.2659 -11.2148 -11.2148 -11.2056 -11.2056 -11.1257 -11.1257 -11.1196 -11.1196 -11.1062 -11.1062 -11.0993 -11.0993 -5.4043 -5.4043 -5.3941 -5.3941 -5.3190 -5.3190 -5.3082 -5.3082 -4.0525 -4.0525 -4.0362 -4.0362 -3.9782 -3.9782 -3.9689 -3.9689 -3.9005 -3.9005 -3.8781 -3.8781 -3.8007 -3.8007 -3.7967 -3.7967 -0.5870 -0.5870 -0.5689 -0.5689 -0.5218 -0.5218 -0.4715 -0.4715 -0.4413 -0.4413 -0.3383 -0.3383 -0.2272 -0.2272 -0.1895 -0.1895 -0.1328 -0.1328 -0.0942 -0.0942 0.0022 0.0022 0.0646 0.0646 0.1624 0.1624 0.2008 0.2008 0.2781 0.2781 0.3484 0.3484 0.3992 0.3992 0.4177 0.4177 0.4341 0.4341 0.4942 0.4942 0.5431 0.5431 0.5866 0.5866 0.6032 0.6032 0.6488 0.6488 0.7200 0.7200 0.7343 0.7343 0.7732 0.7732 0.8061 0.8061 0.8827 0.8827 0.9019 0.9019 0.9154 0.9154 0.9572 0.9572 0.9771 0.9771 1.0189 1.0189 1.0407 1.0407 1.0633 1.0633 7.7961 7.7961 7.8992 7.8992 7.9441 7.9441 8.1039 8.1039 8.1926 8.1926 8.2570 8.2570 8.3216 8.3216 8.3426 8.3426 8.4987 8.4987 8.6229 8.6229 8.6863 8.6863 8.7649 8.7649 8.9376 8.9376 8.9673 8.9673 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 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=-0.5000 0.0000 0.0000 ( 74330 PWs) bands (ev): -41.7355 -41.7355 -41.7355 -41.7355 -41.7354 -41.7354 -41.7354 -41.7354 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -16.5728 -16.5728 -16.5728 -16.5728 -16.5720 -16.5720 -16.5720 -16.5720 -11.3961 -11.3961 -11.3961 -11.3961 -11.3732 -11.3732 -11.3732 -11.3732 -11.2320 -11.2320 -11.2320 -11.2320 -11.2037 -11.2037 -11.2037 -11.2037 -11.1153 -11.1153 -11.1153 -11.1153 -11.1117 -11.1117 -11.1117 -11.1117 -5.3765 -5.3765 -5.3765 -5.3765 -5.3488 -5.3488 -5.3488 -5.3488 -4.0629 -4.0629 -4.0629 -4.0629 -4.0006 -4.0006 -4.0006 -4.0006 -3.8284 -3.8284 -3.8284 -3.8284 -3.8131 -3.8131 -3.8131 -3.8131 -0.7705 -0.7705 -0.7705 -0.7705 -0.6774 -0.6774 -0.6774 -0.6774 -0.2537 -0.2537 -0.2537 -0.2537 -0.1842 -0.1842 -0.1842 -0.1842 -0.0148 -0.0148 -0.0148 -0.0148 0.0020 0.0020 0.0020 0.0020 0.1764 0.1764 0.1764 0.1764 0.3151 0.3151 0.3151 0.3151 0.4158 0.4158 0.4158 0.4158 0.4754 0.4754 0.4754 0.4754 0.5054 0.5054 0.5054 0.5054 0.6789 0.6789 0.6789 0.6789 0.7305 0.7305 0.7305 0.7305 0.9232 0.9232 0.9232 0.9232 0.9580 0.9580 0.9580 0.9580 1.0540 1.0540 1.0540 1.0540 1.0930 1.0930 1.0930 1.0930 1.1089 1.1089 1.1089 1.1089 7.7253 7.7253 7.7253 7.7253 7.7584 7.7584 7.7584 7.7584 7.9774 7.9774 7.9774 7.9774 8.1197 8.1197 8.1197 8.1198 8.3354 8.3354 8.3354 8.3354 8.4365 8.4365 8.4365 8.4365 8.5703 8.5703 8.5703 8.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1825 ( 74352 PWs) bands (ev): -41.7355 -41.7355 -41.7355 -41.7355 -41.7354 -41.7354 -41.7354 -41.7354 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -41.7351 -16.5726 -16.5726 -16.5726 -16.5726 -16.5722 -16.5722 -16.5722 -16.5722 -11.3914 -11.3914 -11.3914 -11.3914 -11.3802 -11.3802 -11.3801 -11.3801 -11.2229 -11.2229 -11.2229 -11.2229 -11.2089 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8.6352 8.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3078 0.0000 ( 74392 PWs) bands (ev): -41.7354 -41.7354 -41.7354 -41.7354 -41.7353 -41.7353 -41.7353 -41.7353 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -16.5721 -16.5721 -16.5721 -16.5721 -16.5717 -16.5717 -16.5717 -16.5717 -11.3591 -11.3591 -11.3591 -11.3591 -11.3320 -11.3320 -11.3320 -11.3320 -11.2789 -11.2789 -11.2789 -11.2789 -11.2470 -11.2470 -11.2470 -11.2470 -11.1166 -11.1166 -11.1166 -11.1166 -11.1164 -11.1164 -11.1164 -11.1164 -5.3524 -5.3524 -5.3524 -5.3524 -5.3332 -5.3332 -5.3332 -5.3332 -4.0062 -4.0062 -4.0062 -4.0062 -3.9676 -3.9676 -3.9676 -3.9676 -3.8225 -3.8225 -3.8225 -3.8225 -3.8113 -3.8113 -3.8113 -3.8113 -0.5920 -0.5920 -0.5920 -0.5920 -0.4264 -0.4264 -0.4264 -0.4264 -0.3510 -0.3510 -0.3510 -0.3510 -0.1031 -0.1031 -0.1031 -0.1031 -0.0467 -0.0467 -0.0467 -0.0467 -0.0193 -0.0193 -0.0193 -0.0193 0.0290 0.0290 0.0290 0.0290 0.1720 0.1720 0.1720 0.1720 0.3944 0.3944 0.3944 0.3944 0.4796 0.4796 0.4796 0.4796 0.5014 0.5014 0.5014 0.5014 0.7013 0.7013 0.7013 0.7013 0.7217 0.7217 0.7217 0.7217 0.7765 0.7765 0.7765 0.7765 0.8480 0.8480 0.8480 0.8480 0.8839 0.8839 0.8839 0.8839 0.9416 0.9416 0.9416 0.9416 0.9955 0.9955 0.9955 0.9955 8.0121 8.0121 8.0121 8.0121 8.0573 8.0573 8.0573 8.0573 8.3507 8.3507 8.3507 8.3507 8.4503 8.4503 8.4503 8.4503 8.6197 8.6197 8.6197 8.6197 8.7167 8.7167 8.7167 8.7167 8.9198 8.9198 8.9198 8.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3078 0.1825 ( 74358 PWs) bands (ev): -41.7354 -41.7354 -41.7354 -41.7354 -41.7353 -41.7353 -41.7353 -41.7353 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -41.7352 -16.5720 -16.5720 -16.5720 -16.5720 -16.5718 -16.5718 -16.5718 -16.5718 -11.3549 -11.3549 -11.3549 -11.3549 -11.3424 -11.3424 -11.3424 -11.3424 -11.2665 -11.2665 -11.2665 -11.2665 -11.2516 -11.2516 -11.2516 -11.2516 -11.1174 -11.1174 -11.1174 -11.1174 -11.1173 -11.1173 -11.1172 -11.1172 -5.3489 -5.3489 -5.3473 -5.3473 -5.3385 -5.3385 -5.3369 -5.3369 -4.0045 -4.0045 -3.9886 -3.9886 -3.9846 -3.9846 -3.9699 -3.9699 -3.8282 -3.8282 -3.8190 -3.8190 -3.8138 -3.8138 -3.8058 -3.8058 -0.5601 -0.5601 -0.5567 -0.5567 -0.4773 -0.4773 -0.4715 -0.4715 -0.3241 -0.3241 -0.3149 -0.3149 -0.2256 -0.2256 -0.2160 -0.2160 -0.0558 -0.0558 -0.0485 -0.0485 -0.0279 -0.0279 -0.0244 -0.0244 0.1882 0.1882 0.1948 0.1948 0.2451 0.2451 0.2582 0.2582 0.3292 0.3292 0.3292 0.3292 0.4286 0.4286 0.4382 0.4382 0.5150 0.5150 0.5268 0.5268 0.6112 0.6112 0.6280 0.6280 0.7158 0.7158 0.7231 0.7231 0.7452 0.7452 0.7764 0.7764 0.8458 0.8458 0.8524 0.8524 0.8886 0.8886 0.8923 0.8923 0.9634 0.9634 0.9724 0.9724 1.0229 1.0229 1.0247 1.0247 8.0691 8.0691 8.0699 8.0699 8.1426 8.1426 8.1478 8.1478 8.3296 8.3296 8.3371 8.3371 8.4352 8.4352 8.4437 8.4437 8.5797 8.5797 8.5960 8.5960 8.7222 8.7222 8.7338 8.7338 8.8454 8.8454 8.8531 8.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6616 ev ! total energy = -695.19997183 Ry Harris-Foulkes estimate = -695.19997183 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.28827354 Ry hartree contribution = 126.72563333 Ry xc contribution = -185.36772228 Ry ewald contribution = -465.26960934 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsLi2Cl3.save init_run : 33.59s CPU 25.56s WALL ( 1 calls) electrons : 1013.07s CPU 754.83s WALL ( 1 calls) Called by init_run: wfcinit : 29.75s CPU 22.62s WALL ( 1 calls) potinit : 0.54s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 762.19s CPU 621.43s WALL ( 10 calls) sum_band : 233.94s CPU 121.33s WALL ( 10 calls) v_of_rho : 0.85s CPU 0.44s WALL ( 10 calls) v_h : 0.06s CPU 0.04s WALL ( 10 calls) v_xc : 0.79s CPU 0.41s WALL ( 10 calls) newd : 16.58s CPU 11.93s WALL ( 10 calls) mix_rho : 0.69s CPU 0.42s WALL ( 10 calls) Called by c_bands: init_us_2 : 9.48s CPU 5.02s WALL ( 252 calls) cegterg : 661.53s CPU 556.04s WALL ( 120 calls) Called by sum_band: sum_band:bec : 6.86s CPU 3.72s WALL ( 120 calls) addusdens : 6.97s CPU 4.62s WALL ( 10 calls) Called by *egterg: h_psi : 467.29s CPU 350.44s WALL ( 677 calls) s_psi : 71.12s CPU 70.95s WALL ( 677 calls) g_psi : 1.64s CPU 1.65s WALL ( 545 calls) cdiaghg : 41.28s CPU 41.96s WALL ( 653 calls) cegterg:over : 38.29s CPU 38.22s WALL ( 545 calls) cegterg:upda : 37.91s CPU 40.83s WALL ( 545 calls) cegterg:last : 11.75s CPU 11.71s WALL ( 120 calls) cdiaghg:chol : 2.55s CPU 2.77s WALL ( 653 calls) cdiaghg:inve : 2.04s CPU 2.08s WALL ( 653 calls) cdiaghg:para : 3.93s CPU 3.94s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 347.46s CPU 230.78s WALL ( 677 calls) h_psi:vnl : 116.47s CPU 116.45s WALL ( 677 calls) add_vuspsi : 61.26s CPU 61.29s WALL ( 677 calls) General routines calbec : 112.56s CPU 84.75s WALL ( 797 calls) fft : 1.42s CPU 0.75s WALL ( 192 calls) fftw : 459.92s CPU 279.74s WALL ( 282184 calls) Parallel routines fft_scatter : 89.47s CPU 73.44s WALL ( 282376 calls) PWSCF : 17m47.21s CPU 13m46.57s WALL This run was terminated on: 0:42:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=