Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:59:50 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 44 44 11 4566 4566 627 Max 45 45 12 4575 4575 642 Sum 3195 3195 861 328937 328937 45837 bravais-lattice index = 14 lattice parameter (alat) = 11.0322 a.u. unit-cell volume = 3403.2936 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.032220 celldm(2)= 1.030147 celldm(3)= 2.460432 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 1.030147 0.000000 ) a(3) = ( 0.000000 0.000000 2.460432 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.970735 -0.000000 ) b(3) = ( 0.000000 0.000000 0.406433 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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 I 7.00 126.90450 I( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2302158 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5150737 ) ( 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 ) ( 0.5150737 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2302158 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2302158 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5150737 ) ( 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 ) ( 0.5150737 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2302158 ) 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= 18 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 0.1354776), wk = 0.0266667 k( 3) = ( 0.0000000 0.1941470 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1941470 0.1354776), wk = 0.0533333 k( 5) = ( 0.0000000 0.3882940 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3882940 0.1354776), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1354776), wk = 0.0533333 k( 9) = ( 0.2000000 0.1941470 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1941470 0.1354776), wk = 0.1066667 k( 11) = ( 0.2000000 0.3882940 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3882940 0.1354776), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1354776), wk = 0.0533333 k( 15) = ( 0.4000000 0.1941470 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1941470 0.1354776), wk = 0.1066667 k( 17) = ( 0.4000000 0.3882940 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3882940 0.1354776), wk = 0.1066667 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 = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 328937 G-vectors FFT dimensions: ( 64, 72, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 1184, 76) NL pseudopotentials 3.47 Mb ( 592, 384) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4568) G-vector shells 0.02 Mb ( 2306) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.49 Mb ( 1184, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.89 Mb ( 384, 2, 76) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 63.84693, renormalised to 64.00000 Starting wfc are 72 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 92.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.76E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.9 secs total energy = -291.94214992 Ry Harris-Foulkes estimate = -292.30146157 Ry estimated scf accuracy < 0.49447087 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 4.5 total cpu time spent up to now is 52.7 secs total energy = -292.07333767 Ry Harris-Foulkes estimate = -292.12533220 Ry estimated scf accuracy < 0.09225093 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 5.3 total cpu time spent up to now is 69.1 secs total energy = -292.09792668 Ry Harris-Foulkes estimate = -292.09831530 Ry estimated scf accuracy < 0.00292046 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.56E-06, avg # of iterations = 15.2 total cpu time spent up to now is 94.3 secs total energy = -292.09875177 Ry Harris-Foulkes estimate = -292.09859056 Ry estimated scf accuracy < 0.00018037 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.82E-07, avg # of iterations = 5.2 total cpu time spent up to now is 110.9 secs total energy = -292.09878832 Ry Harris-Foulkes estimate = -292.09879393 Ry estimated scf accuracy < 0.00001294 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 4.1 total cpu time spent up to now is 128.4 secs total energy = -292.09879477 Ry Harris-Foulkes estimate = -292.09879494 Ry estimated scf accuracy < 0.00000143 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 3.1 total cpu time spent up to now is 145.4 secs total energy = -292.09879546 Ry Harris-Foulkes estimate = -292.09879548 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 3.2 total cpu time spent up to now is 161.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41119 PWs) bands (ev): -18.4739 -18.4739 -18.4547 -18.4547 -18.4507 -18.4507 -18.4314 -18.4314 -8.8707 -8.8707 -8.8060 -8.8060 -8.7960 -8.7960 -8.7176 -8.7176 -7.2632 -7.2632 -7.1900 -7.1900 -7.1797 -7.1797 -7.1168 -7.1168 -5.8992 -5.8992 -5.7912 -5.7912 -5.7730 -5.7730 -5.7144 -5.7144 -5.6507 -5.6507 -5.6491 -5.6491 -5.6406 -5.6406 -5.6185 -5.6185 0.2799 0.2799 0.4571 0.4571 0.4648 0.4648 0.6450 0.6450 1.0497 1.0497 1.2554 1.2554 1.2648 1.2648 1.2885 1.2885 1.4856 1.4856 1.5152 1.5152 1.5390 1.5390 1.8617 1.8617 4.3818 4.3818 5.2660 5.2660 5.3468 5.3469 5.6158 5.6159 5.7412 5.7412 5.8253 5.8254 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 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 0.1355 ( 41137 PWs) bands (ev): -18.4711 -18.4711 -18.4635 -18.4635 -18.4419 -18.4419 -18.4342 -18.4342 -8.8621 -8.8621 -8.8376 -8.8376 -8.7611 -8.7611 -8.7297 -8.7297 -7.2518 -7.2518 -7.2225 -7.2225 -7.1497 -7.1497 -7.1255 -7.1255 -5.8831 -5.8831 -5.8396 -5.8396 -5.7350 -5.7350 -5.7169 -5.7169 -5.6468 -5.6468 -5.6450 -5.6450 -5.6419 -5.6419 -5.6285 -5.6285 0.3058 0.3058 0.3735 0.3735 0.5477 0.5477 0.6167 0.6167 1.0735 1.0735 1.1458 1.1458 1.3122 1.3122 1.3397 1.3397 1.4939 1.4939 1.5106 1.5106 1.5987 1.5987 1.7671 1.7671 4.6073 4.6073 5.0932 5.0932 5.4378 5.4378 5.6137 5.6137 5.6326 5.6326 5.7324 5.7326 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 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 0.1941-0.0000 ( 41134 PWs) bands (ev): -18.4717 -18.4717 -18.4562 -18.4562 -18.4486 -18.4486 -18.4330 -18.4330 -8.8734 -8.8734 -8.8220 -8.8220 -8.7924 -8.7924 -8.7293 -8.7293 -7.2535 -7.2535 -7.1942 -7.1942 -7.1666 -7.1666 -7.1168 -7.1168 -5.8872 -5.8872 -5.8024 -5.8024 -5.7534 -5.7534 -5.7155 -5.7155 -5.6647 -5.6647 -5.6332 -5.6332 -5.6290 -5.6290 -5.6150 -5.6150 0.2432 0.2432 0.3485 0.3485 0.4255 0.4255 0.5347 0.5347 1.0381 1.0381 1.1152 1.1152 1.1851 1.1851 1.3058 1.3058 1.3614 1.3614 1.4024 1.4024 1.5754 1.5754 1.8404 1.8404 4.8032 4.8032 5.4926 5.4926 5.5829 5.5829 5.9163 5.9163 6.0360 6.0362 6.0508 6.0509 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 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 0.1941 0.1355 ( 41136 PWs) bands (ev): -18.4692 -18.4692 -18.4626 -18.4626 -18.4422 -18.4422 -18.4355 -18.4355 -8.8655 -8.8655 -8.8438 -8.8438 -8.7677 -8.7677 -8.7402 -8.7402 -7.2434 -7.2434 -7.2175 -7.2175 -7.1456 -7.1456 -7.1245 -7.1245 -5.8735 -5.8735 -5.8362 -5.8362 -5.7304 -5.7304 -5.7110 -5.7110 -5.6626 -5.6626 -5.6429 -5.6429 -5.6260 -5.6260 -5.6179 -5.6179 0.2653 0.2653 0.3151 0.3151 0.4589 0.4589 0.5105 0.5105 1.0345 1.0345 1.0730 1.0730 1.2324 1.2324 1.3130 1.3130 1.3446 1.3446 1.4062 1.4062 1.6408 1.6408 1.7743 1.7743 4.9739 4.9739 5.3478 5.3478 5.6421 5.6421 5.8229 5.8230 5.9235 5.9235 6.0286 6.0286 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 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 0.3883-0.0000 ( 41134 PWs) bands (ev): -18.4664 -18.4664 -18.4605 -18.4605 -18.4433 -18.4433 -18.4374 -18.4374 -8.8722 -8.8722 -8.8531 -8.8531 -8.7793 -8.7793 -8.7555 -8.7555 -7.2307 -7.2307 -7.2080 -7.2080 -7.1405 -7.1405 -7.1221 -7.1221 -5.8573 -5.8573 -5.8247 -5.8247 -5.7322 -5.7322 -5.7205 -5.7205 -5.6528 -5.6528 -5.6303 -5.6303 -5.6129 -5.6129 -5.6102 -5.6102 0.1778 0.1778 0.2002 0.2002 0.3376 0.3376 0.3618 0.3618 1.0065 1.0065 1.0278 1.0278 1.0559 1.0559 1.1302 1.1302 1.2901 1.2901 1.3228 1.3228 1.6407 1.6407 1.7587 1.7587 5.5665 5.5665 5.8231 5.8231 5.9953 5.9953 6.1359 6.1359 6.3809 6.3810 6.5473 6.5489 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 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 0.3883 0.1355 ( 41111 PWs) bands (ev): -18.4652 -18.4652 -18.4623 -18.4623 -18.4415 -18.4415 -18.4386 -18.4386 -8.8681 -8.8681 -8.8588 -8.8588 -8.7724 -8.7724 -8.7607 -8.7607 -7.2258 -7.2258 -7.2147 -7.2147 -7.1348 -7.1348 -7.1258 -7.1258 -5.8529 -5.8529 -5.8374 -5.8374 -5.7189 -5.7189 -5.7052 -5.7052 -5.6661 -5.6661 -5.6496 -5.6496 -5.6075 -5.6075 -5.6034 -5.6034 0.2013 0.2013 0.2160 0.2160 0.3221 0.3221 0.3376 0.3376 0.9639 0.9639 0.9794 0.9794 1.1318 1.1318 1.1644 1.1644 1.2797 1.2797 1.3054 1.3054 1.6756 1.6756 1.7341 1.7341 5.6345 5.6345 5.7808 5.7808 5.9934 5.9934 6.0796 6.0796 6.4649 6.4649 6.5448 6.5450 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 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 ( 41099 PWs) bands (ev): -18.4712 -18.4712 -18.4524 -18.4524 -18.4521 -18.4521 -18.4332 -18.4332 -8.8717 -8.8717 -8.8123 -8.8123 -8.7998 -8.7998 -8.7287 -8.7287 -7.2537 -7.2537 -7.1861 -7.1861 -7.1769 -7.1769 -7.1191 -7.1191 -5.8865 -5.8865 -5.7956 -5.7956 -5.7607 -5.7607 -5.7236 -5.7236 -5.6692 -5.6692 -5.6331 -5.6331 -5.6282 -5.6282 -5.6148 -5.6148 0.2406 0.2406 0.3546 0.3546 0.4157 0.4157 0.5341 0.5341 1.0349 1.0349 1.0903 1.0903 1.1712 1.1712 1.3242 1.3242 1.3570 1.3570 1.3894 1.3894 1.5591 1.5591 1.8383 1.8383 4.8128 4.8128 5.5105 5.5105 5.5808 5.5808 5.9355 5.9355 6.0226 6.0232 6.0377 6.0378 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 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 0.1355 ( 41150 PWs) bands (ev): -18.4687 -18.4687 -18.4618 -18.4618 -18.4428 -18.4428 -18.4358 -18.4358 -8.8635 -8.8635 -8.8406 -8.8406 -8.7686 -8.7686 -8.7398 -8.7398 -7.2434 -7.2434 -7.2164 -7.2164 -7.1491 -7.1491 -7.1270 -7.1270 -5.8725 -5.8725 -5.8343 -5.8343 -5.7315 -5.7315 -5.7212 -5.7212 -5.6657 -5.6657 -5.6447 -5.6447 -5.6240 -5.6240 -5.6177 -5.6177 0.2622 0.2622 0.3136 0.3136 0.4570 0.4570 0.5106 0.5106 1.0282 1.0282 1.0547 1.0547 1.2208 1.2208 1.2995 1.2995 1.3696 1.3696 1.3835 1.3835 1.6330 1.6330 1.7714 1.7714 4.9736 4.9736 5.3310 5.3310 5.6750 5.6750 5.8562 5.8562 5.9558 5.9559 6.0304 6.0307 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 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 0.1941-0.0000 ( 41121 PWs) bands (ev): -18.4691 -18.4691 -18.4536 -18.4536 -18.4504 -18.4504 -18.4348 -18.4348 -8.8682 -8.8682 -8.8107 -8.8107 -8.8033 -8.8033 -8.7356 -8.7356 -7.2485 -7.2485 -7.1866 -7.1866 -7.1778 -7.1778 -7.1250 -7.1250 -5.8786 -5.8786 -5.8030 -5.8030 -5.7612 -5.7612 -5.7333 -5.7333 -5.6713 -5.6713 -5.6369 -5.6369 -5.6261 -5.6261 -5.6099 -5.6099 0.2342 0.2342 0.3233 0.3233 0.3773 0.3773 0.4844 0.4844 0.9870 0.9870 1.0560 1.0560 1.1307 1.1307 1.2717 1.2717 1.3712 1.3712 1.4149 1.4149 1.5529 1.5529 1.8284 1.8284 5.0925 5.0925 5.6558 5.6559 5.7463 5.7463 5.9925 5.9925 6.1836 6.1836 6.2013 6.2014 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 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 0.1941 0.1355 ( 41108 PWs) bands (ev): -18.4668 -18.4668 -18.4607 -18.4607 -18.4433 -18.4433 -18.4371 -18.4371 -8.8606 -8.8606 -8.8389 -8.8389 -8.7726 -8.7726 -8.7458 -8.7458 -7.2390 -7.2390 -7.2143 -7.2143 -7.1523 -7.1523 -7.1322 -7.1322 -5.8673 -5.8673 -5.8348 -5.8348 -5.7389 -5.7389 -5.7233 -5.7233 -5.6743 -5.6743 -5.6522 -5.6522 -5.6188 -5.6188 -5.6107 -5.6107 0.2499 0.2499 0.2892 0.2892 0.4151 0.4151 0.4634 0.4634 0.9809 0.9809 1.0153 1.0153 1.1896 1.1896 1.2763 1.2763 1.3509 1.3509 1.3923 1.3923 1.6390 1.6390 1.7702 1.7702 5.1896 5.1896 5.4392 5.4392 5.8192 5.8192 5.9269 5.9269 6.1080 6.1080 6.2003 6.2004 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 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 0.3883-0.0000 ( 41146 PWs) bands (ev): -18.4638 -18.4638 -18.4579 -18.4579 -18.4451 -18.4451 -18.4392 -18.4392 -8.8563 -8.8563 -8.8347 -8.8347 -8.7808 -8.7808 -8.7550 -8.7550 -7.2324 -7.2324 -7.2087 -7.2087 -7.1595 -7.1595 -7.1399 -7.1399 -5.8561 -5.8561 -5.8267 -5.8267 -5.7602 -5.7602 -5.7506 -5.7506 -5.6600 -5.6600 -5.6407 -5.6407 -5.6239 -5.6239 -5.6173 -5.6173 0.2267 0.2267 0.2525 0.2525 0.3546 0.3546 0.3923 0.3923 0.9922 0.9922 1.0111 1.0111 1.0625 1.0625 1.1455 1.1455 1.3735 1.3735 1.3990 1.3990 1.6213 1.6213 1.7496 1.7496 5.6492 5.6492 5.8208 5.8208 5.8557 5.8557 5.9344 5.9344 6.4824 6.4825 6.4985 6.4985 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 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 0.3883 0.1355 ( 41124 PWs) bands (ev): -18.4626 -18.4626 -18.4598 -18.4598 -18.4432 -18.4432 -18.4404 -18.4404 -8.8520 -8.8520 -8.8416 -8.8416 -8.7728 -8.7728 -8.7603 -8.7603 -7.2276 -7.2276 -7.2162 -7.2162 -7.1530 -7.1530 -7.1437 -7.1437 -5.8546 -5.8546 -5.8414 -5.8414 -5.7428 -5.7428 -5.7303 -5.7303 -5.6804 -5.6804 -5.6651 -5.6651 -5.6126 -5.6126 -5.6083 -5.6083 0.2390 0.2390 0.2534 0.2534 0.3567 0.3567 0.3772 0.3772 0.9543 0.9543 0.9705 0.9705 1.1400 1.1400 1.1849 1.1849 1.3499 1.3499 1.3720 1.3720 1.6613 1.6613 1.7232 1.7232 5.6336 5.6336 5.6748 5.6748 5.9501 5.9501 5.9800 5.9800 6.3874 6.3875 6.4128 6.4128 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 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 ( 41104 PWs) bands (ev): -18.4646 -18.4646 -18.4575 -18.4575 -18.4457 -18.4457 -18.4384 -18.4384 -8.8668 -8.8668 -8.8447 -8.8447 -8.7817 -8.7817 -8.7548 -8.7548 -7.2301 -7.2301 -7.2041 -7.2041 -7.1502 -7.1502 -7.1289 -7.1289 -5.8526 -5.8526 -5.8144 -5.8144 -5.7496 -5.7496 -5.7397 -5.7397 -5.6582 -5.6582 -5.6328 -5.6328 -5.6125 -5.6125 -5.6103 -5.6103 0.1718 0.1718 0.1993 0.1993 0.3241 0.3241 0.3541 0.3541 0.9721 0.9721 0.9910 0.9910 1.0455 1.0455 1.1213 1.1213 1.2805 1.2805 1.3268 1.3268 1.6197 1.6197 1.7504 1.7504 5.5896 5.5896 5.8889 5.8889 5.9507 5.9508 6.1219 6.1219 6.3398 6.3398 6.6143 6.6145 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 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 0.1355 ( 41090 PWs) bands (ev): -18.4633 -18.4633 -18.4599 -18.4599 -18.4433 -18.4433 -18.4398 -18.4398 -8.8623 -8.8623 -8.8516 -8.8516 -8.7736 -8.7736 -8.7604 -8.7604 -7.2249 -7.2249 -7.2123 -7.2123 -7.1432 -7.1432 -7.1329 -7.1329 -5.8483 -5.8483 -5.8316 -5.8316 -5.7302 -5.7302 -5.7266 -5.7266 -5.6697 -5.6697 -5.6547 -5.6547 -5.6056 -5.6056 -5.6034 -5.6034 0.1927 0.1927 0.2099 0.2099 0.3149 0.3149 0.3333 0.3333 0.9434 0.9434 0.9449 0.9449 1.1099 1.1099 1.1411 1.1411 1.2823 1.2823 1.3023 1.3023 1.6597 1.6597 1.7236 1.7236 5.6421 5.6421 5.7853 5.7853 6.0003 6.0003 6.0863 6.0863 6.4306 6.4308 6.5976 6.5976 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 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 0.1941-0.0000 ( 41104 PWs) bands (ev): -18.4626 -18.4626 -18.4554 -18.4554 -18.4472 -18.4472 -18.4400 -18.4400 -8.8526 -8.8526 -8.8282 -8.8282 -8.7835 -8.7835 -8.7548 -8.7548 -7.2318 -7.2318 -7.2047 -7.2047 -7.1671 -7.1671 -7.1445 -7.1445 -5.8523 -5.8523 -5.8179 -5.8179 -5.7731 -5.7731 -5.7625 -5.7625 -5.6636 -5.6636 -5.6423 -5.6423 -5.6237 -5.6237 -5.6181 -5.6181 0.2216 0.2216 0.2502 0.2502 0.3451 0.3451 0.3852 0.3852 0.9823 0.9823 0.9969 0.9969 1.0473 1.0473 1.1378 1.1378 1.3674 1.3674 1.4052 1.4052 1.6048 1.6048 1.7431 1.7431 5.6548 5.6548 5.8036 5.8036 5.8669 5.8669 5.9177 5.9177 6.4163 6.4163 6.5668 6.5669 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 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 0.1941 0.1355 ( 41097 PWs) bands (ev): -18.4613 -18.4613 -18.4580 -18.4580 -18.4446 -18.4446 -18.4413 -18.4413 -8.8481 -8.8481 -8.8365 -8.8365 -8.7742 -8.7742 -8.7605 -8.7605 -7.2266 -7.2266 -7.2139 -7.2139 -7.1590 -7.1590 -7.1485 -7.1485 -5.8514 -5.8514 -5.8375 -5.8375 -5.7505 -5.7505 -5.7419 -5.7419 -5.6830 -5.6830 -5.6686 -5.6686 -5.6120 -5.6120 -5.6086 -5.6086 0.2331 0.2331 0.2485 0.2485 0.3503 0.3503 0.3715 0.3715 0.9454 0.9454 0.9564 0.9564 1.1261 1.1261 1.1703 1.1703 1.3525 1.3525 1.3697 1.3697 1.6488 1.6488 1.7145 1.7145 5.6363 5.6363 5.6716 5.6716 5.9348 5.9348 5.9885 5.9885 6.3809 6.3809 6.4031 6.4032 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 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 0.3883-0.0000 ( 41147 PWs) bands (ev): -18.4574 -18.4574 -18.4515 -18.4515 -18.4502 -18.4502 -18.4444 -18.4444 -8.8213 -8.8213 -8.7948 -8.7948 -8.7922 -8.7922 -8.7638 -8.7638 -7.2269 -7.2269 -7.2024 -7.2024 -7.1988 -7.1988 -7.1764 -7.1764 -5.8466 -5.8466 -5.8282 -5.8282 -5.8086 -5.8086 -5.7997 -5.7997 -5.6659 -5.6659 -5.6553 -5.6553 -5.6438 -5.6438 -5.6391 -5.6391 0.3108 0.3108 0.3383 0.3383 0.3721 0.3721 0.4099 0.4099 1.0265 1.0265 1.0436 1.0436 1.0834 1.0834 1.1377 1.1377 1.4897 1.4897 1.5363 1.5363 1.5903 1.5903 1.6908 1.6908 5.5735 5.5735 5.5945 5.5945 5.6066 5.6066 5.6189 5.6189 6.5582 6.5583 6.6925 6.6929 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 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 0.3883 0.1355 ( 41145 PWs) bands (ev): -18.4565 -18.4565 -18.4542 -18.4542 -18.4476 -18.4476 -18.4452 -18.4452 -8.8177 -8.8177 -8.8077 -8.8077 -8.7788 -8.7788 -8.7679 -8.7679 -7.2234 -7.2234 -7.2138 -7.2138 -7.1880 -7.1880 -7.1794 -7.1794 -5.8575 -5.8575 -5.8514 -5.8514 -5.7751 -5.7751 -5.7651 -5.7651 -5.7027 -5.7027 -5.6924 -5.6924 -5.6229 -5.6229 -5.6201 -5.6201 0.3089 0.3089 0.3188 0.3188 0.3951 0.3951 0.4102 0.4102 0.9820 0.9820 0.9941 0.9941 1.1767 1.1767 1.2088 1.2088 1.4489 1.4489 1.4700 1.4700 1.6342 1.6342 1.6731 1.6731 5.5622 5.5622 5.6562 5.6562 5.7307 5.7307 5.8238 5.8238 6.2117 6.2118 6.3693 6.3701 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 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 3.5675 ev ! total energy = -292.09879554 Ry Harris-Foulkes estimate = -292.09879554 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.40646932 Ry hartree contribution = 40.43131183 Ry xc contribution = -88.19883901 Ry ewald contribution = -197.92479904 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsI.save init_run : 4.76s CPU 4.89s WALL ( 1 calls) electrons : 152.26s CPU 155.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.76s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 132.79s CPU 135.38s WALL ( 9 calls) sum_band : 15.67s CPU 16.15s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 3.94s CPU 4.33s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.85s WALL ( 342 calls) cegterg : 116.80s CPU 119.19s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.80s WALL ( 162 calls) addusdens : 0.49s CPU 0.86s WALL ( 9 calls) Called by *egterg: h_psi : 82.29s CPU 82.89s WALL ( 1050 calls) s_psi : 6.96s CPU 6.97s WALL ( 1050 calls) g_psi : 0.11s CPU 0.17s WALL ( 870 calls) cdiaghg : 16.48s CPU 16.51s WALL ( 1014 calls) cegterg:over : 5.21s CPU 5.22s WALL ( 870 calls) cegterg:upda : 5.45s CPU 5.42s WALL ( 870 calls) cegterg:last : 1.34s CPU 1.37s WALL ( 162 calls) cdiaghg:chol : 0.67s CPU 0.75s WALL ( 1014 calls) cdiaghg:inve : 0.56s CPU 0.50s WALL ( 1014 calls) cdiaghg:para : 0.96s CPU 0.97s WALL ( 2028 calls) Called by h_psi: h_psi:vloc : 67.10s CPU 67.73s WALL ( 1050 calls) h_psi:vnl : 14.88s CPU 14.90s WALL ( 1050 calls) add_vuspsi : 8.12s CPU 8.09s WALL ( 1050 calls) General routines calbec : 8.90s CPU 8.91s WALL ( 1212 calls) fft : 0.20s CPU 0.21s WALL ( 173 calls) fftw : 75.00s CPU 75.58s WALL ( 170128 calls) Parallel routines fft_scatter : 33.05s CPU 33.48s WALL ( 170301 calls) PWSCF : 2m47.46s CPU 2m53.28s WALL This run was terminated on: 15: 2:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=