Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:22 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 73 73 19 3660 3660 507 Max 75 75 20 3664 3664 514 Sum 5293 5293 1417 263619 263619 36771 bravais-lattice index = 14 lattice parameter (alat) = 15.4769 a.u. unit-cell volume = 2727.5917 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 15.476856 celldm(2)= 1.000000 celldm(3)= 0.849573 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.849573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.177062 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 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 Mn 15.00 54.93800 Mn( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2942656), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5885312), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2942656), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5885312), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2942656), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5885312), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2942656), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5885312), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2942656), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 263619 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 920, 108) NL pseudopotentials 2.78 Mb ( 460, 396) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3661) G-vector shells 0.01 Mb ( 1749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.06 Mb ( 920, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.31 Mb ( 396, 2, 108) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 89.92210, renormalised to 90.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 129.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.4 total cpu time spent up to now is 34.8 secs total energy = -689.00765249 Ry Harris-Foulkes estimate = -689.33838402 Ry estimated scf accuracy < 0.56968383 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.8 secs total energy = -688.39551404 Ry Harris-Foulkes estimate = -689.41450837 Ry estimated scf accuracy < 4.10402520 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 3.9 total cpu time spent up to now is 67.3 secs total energy = -689.02466421 Ry Harris-Foulkes estimate = -689.38735106 Ry estimated scf accuracy < 1.83887199 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 3.5 total cpu time spent up to now is 82.1 secs total energy = -688.83063297 Ry Harris-Foulkes estimate = -689.72962106 Ry estimated scf accuracy < 22.88158986 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 94.4 secs total energy = -689.16023320 Ry Harris-Foulkes estimate = -689.19510758 Ry estimated scf accuracy < 0.60100778 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 106.0 secs total energy = -689.16871619 Ry Harris-Foulkes estimate = -689.17532446 Ry estimated scf accuracy < 0.05854340 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-05, avg # of iterations = 3.8 total cpu time spent up to now is 119.0 secs total energy = -689.17001058 Ry Harris-Foulkes estimate = -689.17171718 Ry estimated scf accuracy < 0.02054913 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.28E-05, avg # of iterations = 5.4 total cpu time spent up to now is 132.9 secs total energy = -689.16994123 Ry Harris-Foulkes estimate = -689.17092498 Ry estimated scf accuracy < 0.01087639 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 6.2 total cpu time spent up to now is 146.9 secs total energy = -689.17029884 Ry Harris-Foulkes estimate = -689.17066892 Ry estimated scf accuracy < 0.00199791 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 8.2 total cpu time spent up to now is 162.5 secs total energy = -689.17051019 Ry Harris-Foulkes estimate = -689.17054099 Ry estimated scf accuracy < 0.00082111 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 174.5 secs total energy = -689.17052139 Ry Harris-Foulkes estimate = -689.17052489 Ry estimated scf accuracy < 0.00005725 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 2.8 total cpu time spent up to now is 187.3 secs total energy = -689.17052412 Ry Harris-Foulkes estimate = -689.17052459 Ry estimated scf accuracy < 0.00001153 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.8 total cpu time spent up to now is 200.4 secs total energy = -689.17052509 Ry Harris-Foulkes estimate = -689.17052512 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 5.0 total cpu time spent up to now is 221.3 secs total energy = -689.17052532 Ry Harris-Foulkes estimate = -689.17052533 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 233.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32941 PWs) bands (ev): -73.2882 -73.2882 -73.2864 -73.2864 -43.0802 -43.0802 -43.0768 -43.0768 -41.9273 -41.9273 -41.9213 -41.9213 -41.8121 -41.8121 -41.8112 -41.8112 -15.7158 -15.7158 -15.7108 -15.7108 -8.1597 -8.1597 -7.7033 -7.7033 -7.6343 -7.6343 -7.6330 -7.6330 -7.4649 -7.4649 -7.4641 -7.4641 -4.5087 -4.5087 -4.4710 -4.4710 -3.1116 -3.1116 -3.0854 -3.0854 -3.0338 -3.0338 -3.0142 -3.0142 -0.1174 -0.1174 0.5433 0.5433 0.6737 0.6737 1.2423 1.2423 1.2476 1.2476 1.7344 1.7344 1.7711 1.7711 2.0436 2.0436 2.0980 2.0980 2.2787 2.2787 2.4278 2.4278 2.4283 2.4283 2.5662 2.5662 2.9079 2.9079 3.0020 3.0020 3.6280 3.6280 3.6612 3.6612 3.7446 3.7446 4.2175 4.2175 4.8617 4.8617 4.8623 4.8623 4.9174 4.9174 4.9603 4.9603 5.2565 5.2565 5.4312 5.4312 5.4874 5.4874 6.0133 6.0133 6.1203 6.1203 7.4097 7.4097 7.7359 7.7359 8.3902 8.3903 8.5411 8.5411 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2943 ( 32851 PWs) bands (ev): -73.2868 -73.2868 -73.2851 -73.2851 -43.0796 -43.0796 -43.0773 -43.0773 -41.9264 -41.9264 -41.9221 -41.9221 -41.8119 -41.8119 -41.8113 -41.8113 -15.7149 -15.7149 -15.7114 -15.7114 -8.1025 -8.1025 -7.7818 -7.7818 -7.6086 -7.6086 -7.6075 -7.6075 -7.4886 -7.4886 -7.4880 -7.4880 -4.5016 -4.5016 -4.4767 -4.4767 -3.0900 -3.0900 -3.0848 -3.0848 -3.0430 -3.0430 -3.0333 -3.0333 -0.0062 -0.0062 0.3177 0.3177 1.0398 1.0398 1.1421 1.1421 1.2331 1.2331 1.5502 1.5502 1.7348 1.7348 2.1096 2.1096 2.1240 2.1240 2.2692 2.2692 2.4443 2.4443 2.5378 2.5378 2.5803 2.5803 3.1022 3.1022 3.1092 3.1092 3.2697 3.2697 3.5948 3.5948 3.7371 3.7371 4.4370 4.4370 4.8795 4.8795 4.9088 4.9088 4.9207 4.9207 4.9570 4.9570 5.1287 5.1287 5.5376 5.5376 5.5727 5.5727 5.9174 5.9174 6.0020 6.0020 7.3337 7.3337 7.9372 7.9372 8.3023 8.3023 8.3058 8.3058 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 0.9996 0.9996 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5885 ( 32942 PWs) bands (ev): -73.2878 -73.2878 -73.2866 -73.2866 -43.0785 -43.0785 -43.0785 -43.0785 -41.9244 -41.9244 -41.9242 -41.9242 -41.8117 -41.8117 -41.8116 -41.8116 -15.7130 -15.7130 -15.7130 -15.7130 -7.9526 -7.9526 -7.9526 -7.9526 -7.5475 -7.5475 -7.5475 -7.5475 -7.5470 -7.5470 -7.5470 -7.5470 -4.4888 -4.4888 -4.4888 -4.4888 -3.0682 -3.0682 -3.0682 -3.0682 -3.0609 -3.0609 -3.0609 -3.0609 0.1842 0.1842 0.1843 0.1843 1.1329 1.1329 1.1329 1.1329 1.3976 1.3976 1.3976 1.3976 1.7434 1.7434 1.7434 1.7434 2.3208 2.3208 2.3209 2.3209 2.3782 2.3782 2.3783 2.3783 2.9404 2.9404 2.9404 2.9404 3.3819 3.3819 3.3820 3.3820 3.5231 3.5231 3.5231 3.5231 4.7722 4.7722 4.7725 4.7725 4.8988 4.8988 4.8990 4.8990 4.9523 4.9523 4.9525 4.9525 5.7383 5.7383 5.7385 5.7385 5.7595 5.7595 5.7597 5.7597 7.5926 7.5926 7.5927 7.5927 8.4486 8.4489 8.4493 8.4499 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 0.9998 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 32942 PWs) bands (ev): -73.2882 -73.2882 -73.2866 -73.2866 -43.0801 -43.0801 -43.0769 -43.0769 -41.9272 -41.9272 -41.9213 -41.9213 -41.8122 -41.8122 -41.8111 -41.8111 -15.7150 -15.7150 -15.7114 -15.7114 -8.1213 -8.1213 -7.7142 -7.7142 -7.6581 -7.6581 -7.6420 -7.6420 -7.4948 -7.4948 -7.4599 -7.4599 -4.4921 -4.4921 -4.4658 -4.4658 -3.0920 -3.0920 -3.0468 -3.0468 -3.0352 -3.0352 -2.9973 -2.9973 0.0855 0.0855 0.5235 0.5235 0.8155 0.8155 1.2345 1.2345 1.2407 1.2407 1.7228 1.7228 1.8185 1.8185 1.9394 1.9394 2.1361 2.1361 2.2583 2.2583 2.2936 2.2936 2.3691 2.3691 2.4740 2.4740 2.7503 2.7503 2.7947 2.7947 3.3354 3.3354 3.4729 3.4729 3.6300 3.6300 4.2717 4.2717 4.8680 4.8680 4.8697 4.8697 4.9457 4.9457 5.0405 5.0405 5.2681 5.2681 5.4418 5.4418 5.5047 5.5047 5.7908 5.7908 6.0578 6.0578 7.8320 7.8320 8.0100 8.0100 8.7341 8.7341 8.9555 8.9556 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 0.9998 0.9998 0.8595 0.8595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2943 ( 32957 PWs) bands (ev): -73.2884 -73.2884 -73.2867 -73.2867 -43.0797 -43.0797 -43.0773 -43.0773 -41.9264 -41.9264 -41.9222 -41.9222 -41.8120 -41.8120 -41.8113 -41.8113 -15.7143 -15.7143 -15.7118 -15.7118 -8.0626 -8.0626 -7.7549 -7.7549 -7.6631 -7.6631 -7.6148 -7.6148 -7.5296 -7.5296 -7.4859 -7.4859 -4.4858 -4.4858 -4.4684 -4.4684 -3.0745 -3.0745 -3.0467 -3.0467 -3.0394 -3.0394 -3.0105 -3.0105 0.1771 0.1771 0.4413 0.4413 1.0363 1.0363 1.1173 1.1173 1.2415 1.2415 1.5746 1.5746 1.7332 1.7332 2.0509 2.0509 2.0945 2.0945 2.1397 2.1397 2.3606 2.3606 2.4656 2.4656 2.5895 2.5895 2.8883 2.8883 2.9602 2.9602 3.1004 3.1004 3.4012 3.4012 3.5464 3.5464 4.5013 4.5013 4.8804 4.8804 4.9141 4.9141 4.9409 4.9409 5.0194 5.0194 5.1470 5.1470 5.4554 5.4554 5.5684 5.5684 5.7458 5.7458 5.9412 5.9412 7.6620 7.6620 8.3345 8.3345 8.5884 8.5884 8.6432 8.6433 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 0.9999 0.9999 0.9665 0.9665 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5885 ( 32962 PWs) bands (ev): -73.2882 -73.2882 -73.2869 -73.2869 -43.0786 -43.0786 -43.0785 -43.0785 -41.9244 -41.9244 -41.9242 -41.9242 -41.8117 -41.8117 -41.8116 -41.8116 -15.7129 -15.7129 -15.7129 -15.7129 -7.9128 -7.9128 -7.9128 -7.9128 -7.6030 -7.6030 -7.6030 -7.6030 -7.5497 -7.5497 -7.5497 -7.5497 -4.4755 -4.4755 -4.4755 -4.4755 -3.0520 -3.0520 -3.0520 -3.0520 -3.0337 -3.0337 -3.0337 -3.0337 0.3455 0.3455 0.3455 0.3455 1.0968 1.0968 1.0968 1.0968 1.3845 1.3845 1.3845 1.3845 1.7664 1.7664 1.7664 1.7664 2.2370 2.2370 2.2370 2.2370 2.3653 2.3653 2.3654 2.3654 2.7556 2.7556 2.7556 2.7556 3.1714 3.1714 3.1714 3.1714 3.3977 3.3977 3.3977 3.3977 4.8171 4.8171 4.8174 4.8174 4.9130 4.9130 4.9131 4.9131 4.9860 4.9860 4.9861 4.9861 5.5911 5.5911 5.5913 5.5913 5.7370 5.7370 5.7372 5.7372 7.9505 7.9505 7.9506 7.9506 8.6871 8.6871 8.6871 8.6872 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 0.9970 0.9970 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 32976 PWs) bands (ev): -73.2886 -73.2886 -73.2872 -73.2872 -43.0801 -43.0801 -43.0769 -43.0769 -41.9272 -41.9272 -41.9213 -41.9213 -41.8122 -41.8122 -41.8112 -41.8112 -15.7139 -15.7139 -15.7123 -15.7123 -8.0676 -8.0676 -7.7898 -7.7898 -7.6500 -7.6500 -7.5943 -7.5943 -7.5636 -7.5636 -7.4558 -7.4558 -4.4722 -4.4722 -4.4643 -4.4643 -3.0661 -3.0661 -3.0445 -3.0445 -2.9999 -2.9999 -2.9857 -2.9857 0.3483 0.3483 0.5096 0.5096 0.9603 0.9603 1.2322 1.2322 1.3063 1.3063 1.7026 1.7026 1.7934 1.7934 1.9196 1.9196 1.9590 1.9590 2.1204 2.1204 2.2706 2.2706 2.3048 2.3048 2.4862 2.4862 2.5233 2.5233 2.5590 2.5590 3.1414 3.1414 3.2963 3.2963 3.6223 3.6223 4.2958 4.2958 4.8675 4.8675 4.8721 4.8721 4.9538 4.9538 5.1064 5.1064 5.2709 5.2709 5.4324 5.4324 5.5236 5.5236 5.5982 5.5982 6.0561 6.0561 7.9089 7.9089 8.8493 8.8493 8.8900 8.8900 8.9390 8.9391 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 0.9997 0.9997 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2943 ( 32966 PWs) bands (ev): -73.2883 -73.2883 -73.2870 -73.2870 -43.0797 -43.0797 -43.0773 -43.0773 -41.9264 -41.9264 -41.9222 -41.9222 -41.8120 -41.8120 -41.8113 -41.8113 -15.7135 -15.7135 -15.7124 -15.7124 -8.0044 -8.0044 -7.7784 -7.7784 -7.6324 -7.6324 -7.6243 -7.6243 -7.6210 -7.6210 -7.4838 -7.4838 -4.4679 -4.4679 -4.4626 -4.4626 -3.0547 -3.0547 -3.0409 -3.0409 -3.0027 -3.0027 -2.9915 -2.9915 0.4021 0.4021 0.5910 0.5910 1.0311 1.0311 1.0851 1.0851 1.3081 1.3081 1.6717 1.6717 1.6924 1.6924 1.8700 1.8700 1.8962 1.8962 2.1620 2.1620 2.2807 2.2807 2.3310 2.3310 2.5662 2.5662 2.7089 2.7089 2.7803 2.7803 2.9775 2.9775 3.2393 3.2393 3.4735 3.4735 4.5519 4.5519 4.8812 4.8812 4.9243 4.9243 4.9526 4.9526 5.0706 5.0706 5.1743 5.1743 5.3657 5.3657 5.5727 5.5727 5.5925 5.5925 5.9308 5.9308 8.1451 8.1451 8.6027 8.6027 8.9536 8.9536 9.0531 9.0532 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 0.9997 0.9997 0.4014 0.4014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5885 ( 32936 PWs) bands (ev): -73.2879 -73.2879 -73.2866 -73.2866 -43.0785 -43.0785 -43.0784 -43.0784 -41.9244 -41.9244 -41.9242 -41.9242 -41.8117 -41.8117 -41.8116 -41.8116 -15.7128 -15.7128 -15.7128 -15.7128 -7.8509 -7.8509 -7.8509 -7.8509 -7.6806 -7.6806 -7.6806 -7.6806 -7.5520 -7.5520 -7.5520 -7.5520 -4.4623 -4.4623 -4.4623 -4.4623 -3.0412 -3.0412 -3.0412 -3.0412 -3.0003 -3.0003 -3.0003 -3.0003 0.5402 0.5402 0.5402 0.5402 1.0853 1.0853 1.0853 1.0853 1.3685 1.3685 1.3685 1.3685 1.7616 1.7616 1.7617 1.7617 2.1140 2.1140 2.1140 2.1140 2.3345 2.3345 2.3345 2.3345 2.6012 2.6012 2.6012 2.6012 2.9437 2.9437 2.9437 2.9437 3.3338 3.3338 3.3338 3.3338 4.8552 4.8552 4.8554 4.8554 4.9380 4.9380 4.9380 4.9380 5.0209 5.0209 5.0210 5.0210 5.4433 5.4433 5.4435 5.4435 5.7283 5.7283 5.7285 5.7285 8.4687 8.4687 8.4687 8.4687 8.9732 8.9733 8.9733 8.9733 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 0.9999 0.9999 0.9999 0.9999 0.9627 0.9627 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 32972 PWs) bands (ev): -73.2887 -73.2887 -73.2868 -73.2868 -43.0801 -43.0801 -43.0769 -43.0769 -41.9272 -41.9272 -41.9213 -41.9213 -41.8122 -41.8122 -41.8112 -41.8112 -15.7139 -15.7139 -15.7123 -15.7123 -8.0681 -8.0681 -7.7544 -7.7544 -7.7221 -7.7221 -7.5802 -7.5802 -7.5180 -7.5180 -7.4783 -7.4783 -4.4736 -4.4736 -4.4629 -4.4629 -3.0656 -3.0656 -3.0407 -3.0407 -3.0049 -3.0049 -2.9859 -2.9859 0.3672 0.3672 0.5080 0.5080 0.9803 0.9803 1.2033 1.2033 1.2785 1.2785 1.6253 1.6253 1.7788 1.7788 1.8880 1.8880 2.0200 2.0200 2.1897 2.1897 2.2718 2.2718 2.3802 2.3802 2.4532 2.4532 2.5457 2.5457 2.6175 2.6175 3.0836 3.0836 3.2771 3.2771 3.5413 3.5413 4.3058 4.3058 4.8701 4.8701 4.8706 4.8706 4.9993 4.9993 5.0798 5.0798 5.2727 5.2727 5.4468 5.4468 5.5096 5.5096 5.7148 5.7148 5.9190 5.9190 7.8407 7.8407 8.8162 8.8162 9.2045 9.2046 9.3385 9.3385 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 0.9922 0.9922 0.2540 0.2540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2943 ( 32967 PWs) bands (ev): -73.2887 -73.2887 -73.2868 -73.2868 -43.0797 -43.0797 -43.0774 -43.0774 -41.9264 -41.9264 -41.9222 -41.9222 -41.8120 -41.8120 -41.8113 -41.8113 -15.7135 -15.7135 -15.7124 -15.7124 -8.0049 -8.0049 -7.7341 -7.7341 -7.7267 -7.7267 -7.6303 -7.6303 -7.5457 -7.5457 -7.5024 -7.5024 -4.4687 -4.4687 -4.4617 -4.4617 -3.0525 -3.0525 -3.0367 -3.0367 -3.0077 -3.0077 -2.9940 -2.9940 0.4273 0.4273 0.5949 0.5949 1.0058 1.0058 1.1153 1.1153 1.2517 1.2517 1.5369 1.5369 1.7107 1.7107 1.8905 1.8905 2.0259 2.0259 2.1654 2.1654 2.2493 2.2493 2.4061 2.4061 2.5982 2.5982 2.6682 2.6682 2.7997 2.7997 3.0258 3.0258 3.2192 3.2192 3.3403 3.3403 4.5597 4.5597 4.8847 4.8847 4.9202 4.9202 4.9805 4.9805 5.0514 5.0514 5.1735 5.1735 5.4118 5.4118 5.5050 5.5050 5.6965 5.6965 5.8371 5.8371 8.0810 8.0810 8.7165 8.7165 8.9135 8.9135 9.1942 9.1942 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 0.9980 0.9980 0.7342 0.7342 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5885 ( 32958 PWs) bands (ev): -73.2882 -73.2882 -73.2869 -73.2869 -43.0785 -43.0785 -43.0785 -43.0785 -41.9244 -41.9244 -41.9242 -41.9242 -41.8117 -41.8117 -41.8116 -41.8116 -15.7128 -15.7128 -15.7128 -15.7128 -7.8491 -7.8491 -7.8485 -7.8485 -7.6863 -7.6863 -7.6858 -7.6858 -7.5488 -7.5488 -7.5486 -7.5486 -4.4626 -4.4626 -4.4620 -4.4620 -3.0368 -3.0368 -3.0359 -3.0359 -3.0070 -3.0070 -3.0044 -3.0044 0.5354 0.5354 0.5939 0.5939 1.0399 1.0399 1.0826 1.0826 1.2527 1.2527 1.4632 1.4632 1.6078 1.6078 1.8921 1.8921 2.0848 2.0848 2.1942 2.1942 2.3022 2.3022 2.4043 2.4043 2.5698 2.5698 2.6761 2.6761 2.9417 2.9417 3.0230 3.0230 3.1839 3.1839 3.2868 3.2868 4.8749 4.8749 4.8752 4.8752 4.9085 4.9085 4.9471 4.9471 4.9947 4.9947 5.0259 5.0259 5.5008 5.5008 5.5160 5.5160 5.6435 5.6435 5.6752 5.6752 8.4419 8.4419 8.4686 8.4686 9.0563 9.0564 9.0762 9.0762 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 0.9998 0.9998 0.9944 0.9944 0.9472 0.9472 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2943 ( 32957 PWs) bands (ev): -73.2884 -73.2884 -73.2867 -73.2867 -43.0797 -43.0797 -43.0773 -43.0773 -41.9264 -41.9264 -41.9222 -41.9222 -41.8120 -41.8120 -41.8113 -41.8113 -15.7143 -15.7143 -15.7118 -15.7118 -8.0626 -8.0626 -7.7549 -7.7549 -7.6631 -7.6631 -7.6148 -7.6148 -7.5296 -7.5296 -7.4859 -7.4859 -4.4858 -4.4858 -4.4684 -4.4684 -3.0745 -3.0745 -3.0467 -3.0467 -3.0394 -3.0394 -3.0105 -3.0105 0.1771 0.1771 0.4413 0.4413 1.0364 1.0364 1.1173 1.1173 1.2415 1.2415 1.5746 1.5746 1.7332 1.7332 2.0509 2.0509 2.0945 2.0945 2.1397 2.1397 2.3606 2.3606 2.4656 2.4656 2.5895 2.5895 2.8883 2.8883 2.9602 2.9602 3.1004 3.1004 3.4012 3.4012 3.5464 3.5464 4.5013 4.5013 4.8804 4.8804 4.9141 4.9141 4.9409 4.9409 5.0194 5.0194 5.1470 5.1470 5.4554 5.4554 5.5684 5.5684 5.7458 5.7458 5.9412 5.9412 7.6620 7.6620 8.3345 8.3345 8.5883 8.5884 8.6432 8.6433 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 0.9999 0.9999 0.9665 0.9665 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 5.0652 ev ! total energy = -689.17052532 Ry Harris-Foulkes estimate = -689.17052533 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -472.77792398 Ry hartree contribution = 262.20966022 Ry xc contribution = -152.48582636 Ry ewald contribution = -326.11572589 Ry smearing contrib. (-TS) = -0.00070930 Ry convergence has been achieved in 15 iterations Writing output data file CsMnI3.save init_run : 4.67s CPU 4.85s WALL ( 1 calls) electrons : 222.34s CPU 227.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.10s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 187.04s CPU 190.56s WALL ( 16 calls) sum_band : 30.50s CPU 31.17s WALL ( 16 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.22s CPU 0.21s WALL ( 16 calls) newd : 4.63s CPU 5.20s WALL ( 16 calls) mix_rho : 0.16s CPU 0.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.86s WALL ( 429 calls) cegterg : 172.65s CPU 175.92s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.56s WALL ( 208 calls) addusdens : 0.57s CPU 1.07s WALL ( 16 calls) Called by *egterg: h_psi : 133.01s CPU 134.06s WALL ( 985 calls) s_psi : 6.80s CPU 6.82s WALL ( 985 calls) g_psi : 0.14s CPU 0.18s WALL ( 764 calls) cdiaghg : 19.08s CPU 19.12s WALL ( 959 calls) cegterg:over : 6.06s CPU 6.07s WALL ( 764 calls) cegterg:upda : 5.45s CPU 5.54s WALL ( 764 calls) cegterg:last : 2.13s CPU 2.11s WALL ( 208 calls) cdiaghg:chol : 0.85s CPU 0.88s WALL ( 959 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 959 calls) cdiaghg:para : 1.22s CPU 1.24s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 113.00s CPU 113.99s WALL ( 985 calls) h_psi:vnl : 19.58s CPU 19.63s WALL ( 985 calls) add_vuspsi : 9.95s CPU 9.95s WALL ( 985 calls) General routines calbec : 13.44s CPU 13.51s WALL ( 1193 calls) fft : 0.35s CPU 0.39s WALL ( 306 calls) fftw : 130.19s CPU 131.14s WALL ( 262132 calls) Parallel routines fft_scatter : 55.80s CPU 56.18s WALL ( 262438 calls) PWSCF : 3m55.32s CPU 4m 2.32s WALL This run was terminated on: 14:36:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=