Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:26 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 69 69 18 2735 2735 384 Max 70 70 19 2738 2738 389 Sum 5013 5013 1363 197055 197055 27893 bravais-lattice index = 14 lattice parameter (alat) = 14.1658 a.u. unit-cell volume = 2039.4667 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 14.165816 celldm(2)= 1.000000 celldm(3)= 0.731301 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.193704 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.193704 0.981060 0.000000 ) a(3) = ( 0.000000 0.000000 0.731301 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.197444 -0.000000 ) b(2) = ( 0.000000 1.019306 -0.000000 ) b(3) = ( 0.000000 0.000000 1.367426 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3656506 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3656506 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 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 0.3418564), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6837128), wk = 0.0277778 k( 4) = ( 0.0000000 0.3397685 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3397685 0.3418564), wk = 0.1111111 k( 6) = ( 0.0000000 0.3397685 -0.6837128), wk = 0.0555556 k( 7) = ( 0.3333333 0.0658145 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0658145 0.3418564), wk = 0.1111111 k( 9) = ( 0.3333333 0.0658145 -0.6837128), wk = 0.0555556 k( 10) = ( 0.3333333 0.4055830 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4055830 0.3418564), wk = 0.1111111 k( 12) = ( 0.3333333 0.4055830 -0.6837128), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2739540 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2739540 0.3418564), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2739540 -0.6837128), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 197055 G-vectors FFT dimensions: ( 81, 81, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 688, 104) NL pseudopotentials 2.44 Mb ( 344, 464) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2738) G-vector shells 0.01 Mb ( 1380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 688, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.47 Mb ( 464, 2, 104) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 85.92129, renormalised to 86.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 124.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.9 total cpu time spent up to now is 30.2 secs total energy = -449.75827401 Ry Harris-Foulkes estimate = -450.12385600 Ry estimated scf accuracy < 0.52472940 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 2.8 total cpu time spent up to now is 43.9 secs total energy = -449.12930532 Ry Harris-Foulkes estimate = -450.30125601 Ry estimated scf accuracy < 5.26610522 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 57.4 secs total energy = -449.81893061 Ry Harris-Foulkes estimate = -450.15106871 Ry estimated scf accuracy < 1.92774581 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -449.94730116 Ry Harris-Foulkes estimate = -449.96318910 Ry estimated scf accuracy < 0.06590223 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 2.1 total cpu time spent up to now is 79.4 secs total energy = -449.95369444 Ry Harris-Foulkes estimate = -449.95798965 Ry estimated scf accuracy < 0.02573039 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 1.9 total cpu time spent up to now is 89.5 secs total energy = -449.95529523 Ry Harris-Foulkes estimate = -449.95571084 Ry estimated scf accuracy < 0.00229191 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 3.0 total cpu time spent up to now is 102.3 secs total energy = -449.95575305 Ry Harris-Foulkes estimate = -449.95577648 Ry estimated scf accuracy < 0.00006937 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 3.5 total cpu time spent up to now is 116.2 secs total energy = -449.95576346 Ry Harris-Foulkes estimate = -449.95579491 Ry estimated scf accuracy < 0.00015046 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 127.0 secs total energy = -449.95577249 Ry Harris-Foulkes estimate = -449.95578181 Ry estimated scf accuracy < 0.00005161 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 136.5 secs total energy = -449.95577566 Ry Harris-Foulkes estimate = -449.95577629 Ry estimated scf accuracy < 0.00000354 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 3.2 total cpu time spent up to now is 149.1 secs total energy = -449.95577639 Ry Harris-Foulkes estimate = -449.95577644 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.9 total cpu time spent up to now is 165.0 secs total energy = -449.95577644 Ry Harris-Foulkes estimate = -449.95577645 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.4 total cpu time spent up to now is 177.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24611 PWs) bands (ev): -14.2650 -14.2650 -14.2372 -14.2372 -8.0780 -8.0780 -7.5054 -7.5054 -6.9826 -6.9826 -6.8149 -6.8149 -6.6277 -6.6277 -6.5666 -6.5666 -3.1196 -3.1196 -3.0206 -3.0206 -1.8312 -1.8312 -1.6904 -1.6904 -1.6252 -1.6252 -1.5806 -1.5806 0.4407 0.4407 0.4471 0.4471 0.6480 0.6480 1.4415 1.4415 1.6365 1.6365 1.7480 1.7480 2.0288 2.0288 2.0476 2.0476 2.0815 2.0815 2.2041 2.2041 2.4357 2.4357 2.4989 2.4989 2.5320 2.5320 2.6235 2.6235 2.8531 2.8531 3.0743 3.0743 3.6020 3.6020 3.6742 3.6742 3.7756 3.7756 4.3344 4.3344 4.3495 4.3495 4.3880 4.3880 4.8998 4.8998 5.0127 5.0127 5.1577 5.1577 5.1831 5.1831 5.2774 5.2774 5.3315 5.3315 5.6349 5.6349 6.0795 6.0795 6.1389 6.1389 6.1978 6.1978 6.2443 6.2443 6.2520 6.2520 6.3566 6.3566 6.8589 6.8589 7.1553 7.1553 7.3018 7.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3419 ( 24669 PWs) bands (ev): -14.2578 -14.2578 -14.2381 -14.2381 -7.9866 -7.9866 -7.5700 -7.5700 -6.9175 -6.9175 -6.8070 -6.8070 -6.6646 -6.6646 -6.6512 -6.6512 -3.1172 -3.1172 -3.0580 -3.0580 -1.8157 -1.8157 -1.7486 -1.7486 -1.6701 -1.6701 -1.6205 -1.6205 0.5369 0.5369 0.5498 0.5498 0.6509 0.6509 1.4144 1.4144 1.5339 1.5339 1.5951 1.5951 2.1233 2.1233 2.1792 2.1792 2.2588 2.2588 2.2652 2.2652 2.4723 2.4723 2.4738 2.4738 2.4993 2.4993 2.5199 2.5199 2.9261 2.9261 2.9549 2.9549 3.2890 3.2890 3.4098 3.4098 3.7746 3.7746 4.3609 4.3609 4.4158 4.4158 4.6703 4.6703 4.7973 4.7973 4.8960 4.8960 5.0740 5.0740 5.1605 5.1605 5.3990 5.3990 5.4554 5.4554 5.5285 5.5285 6.1339 6.1339 6.3329 6.3329 6.3560 6.3560 6.3847 6.3847 6.4046 6.4046 6.5658 6.5658 6.8761 6.8761 6.8886 6.8886 7.1947 7.1947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6837 ( 24642 PWs) bands (ev): -14.2448 -14.2448 -14.2448 -14.2448 -7.7668 -7.7668 -7.7668 -7.7668 -6.7767 -6.7767 -6.7767 -6.7767 -6.7643 -6.7643 -6.7643 -6.7643 -3.1075 -3.1075 -3.1075 -3.1075 -1.8251 -1.8251 -1.8251 -1.8251 -1.6660 -1.6660 -1.6660 -1.6660 0.6701 0.6701 0.6701 0.6701 0.9075 0.9075 0.9075 0.9075 1.5763 1.5763 1.5763 1.5763 2.3095 2.3095 2.3095 2.3095 2.3227 2.3227 2.3227 2.3227 2.4473 2.4473 2.4473 2.4473 2.4755 2.4755 2.4755 2.4755 2.8534 2.8534 2.8534 2.8534 3.0969 3.0969 3.0969 3.0969 4.1463 4.1463 4.1463 4.1463 4.6483 4.6483 4.6483 4.6483 4.7350 4.7350 4.7350 4.7350 4.9709 4.9709 4.9709 4.9709 5.5366 5.5366 5.5366 5.5366 5.8303 5.8303 5.8303 5.8303 6.6476 6.6476 6.6476 6.6476 6.6812 6.6812 6.6812 6.6812 6.7413 6.7413 6.7413 6.7413 6.8710 6.8710 6.8710 6.8710 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 0.1432 0.1432 0.1432 0.1432 0.0000 0.0000 0.0000 0.0000 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 0.3398-0.0000 ( 24634 PWs) bands (ev): -14.2621 -14.2621 -14.2394 -14.2394 -8.0686 -8.0686 -7.5100 -7.5100 -7.0176 -7.0176 -6.8358 -6.8358 -6.5995 -6.5995 -6.5714 -6.5714 -3.0960 -3.0960 -3.0088 -3.0088 -1.7763 -1.7763 -1.6609 -1.6609 -1.6221 -1.6221 -1.5566 -1.5566 0.4559 0.4559 0.5801 0.5801 0.6552 0.6552 1.3624 1.3624 1.6238 1.6238 1.7776 1.7776 1.9211 1.9211 1.9497 1.9497 2.0862 2.0862 2.3071 2.3071 2.4502 2.4502 2.4784 2.4784 2.4924 2.4924 2.6460 2.6460 2.6773 2.6773 2.9189 2.9189 3.5118 3.5118 3.6197 3.6197 3.7881 3.7881 4.3518 4.3518 4.3710 4.3710 4.4373 4.4373 4.9803 4.9803 5.0096 5.0096 5.1625 5.1625 5.1680 5.1680 5.2755 5.2755 5.2830 5.2830 5.6141 5.6141 5.9944 5.9944 6.1449 6.1449 6.2019 6.2019 6.2447 6.2447 6.3018 6.3018 6.4450 6.4450 6.5987 6.5987 7.0649 7.0649 7.1777 7.1777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3398 0.3419 ( 24637 PWs) bands (ev): -14.2557 -14.2557 -14.2396 -14.2396 -7.9727 -7.9727 -7.5688 -7.5688 -6.9623 -6.9623 -6.8177 -6.8177 -6.6670 -6.6670 -6.6439 -6.6439 -3.0959 -3.0959 -3.0372 -3.0372 -1.7702 -1.7702 -1.7130 -1.7130 -1.6558 -1.6558 -1.5911 -1.5911 0.5662 0.5662 0.6418 0.6418 0.7160 0.7160 1.3685 1.3685 1.5035 1.5035 1.6156 1.6156 1.9946 1.9946 2.0466 2.0466 2.2504 2.2504 2.3418 2.3418 2.3889 2.3889 2.4827 2.4827 2.4922 2.4922 2.5224 2.5224 2.7612 2.7612 2.8329 2.8329 3.2743 3.2743 3.3364 3.3364 3.7922 3.7922 4.3807 4.3807 4.4618 4.4618 4.6622 4.6622 4.8467 4.8467 4.8918 4.8918 5.0702 5.0702 5.1545 5.1545 5.3459 5.3459 5.5497 5.5497 5.6433 5.6433 5.9660 5.9660 6.2435 6.2435 6.3082 6.3082 6.3856 6.3856 6.4488 6.4488 6.5671 6.5671 6.7081 6.7081 7.0129 7.0129 7.1325 7.1325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3398-0.6837 ( 24668 PWs) bands (ev): -14.2445 -14.2445 -14.2445 -14.2445 -7.7528 -7.7528 -7.7528 -7.7528 -6.8242 -6.8242 -6.8240 -6.8240 -6.7535 -6.7535 -6.7535 -6.7535 -3.0827 -3.0827 -3.0790 -3.0790 -1.7695 -1.7695 -1.7577 -1.7577 -1.6583 -1.6583 -1.6546 -1.6546 0.6973 0.6973 0.7056 0.7056 0.9370 0.9370 0.9395 0.9395 1.6235 1.6235 1.6282 1.6282 2.1191 2.1191 2.1225 2.1225 2.3283 2.3283 2.3306 2.3306 2.3516 2.3516 2.3565 2.3565 2.4966 2.4966 2.5121 2.5121 2.8019 2.8019 2.8032 2.8032 3.0058 3.0058 3.0122 3.0122 4.1637 4.1637 4.1655 4.1655 4.6520 4.6520 4.6533 4.6533 4.7870 4.7870 4.7953 4.7953 4.9668 4.9668 4.9678 4.9678 5.6548 5.6548 5.6630 5.6630 5.7910 5.7910 5.7957 5.7957 6.4640 6.4640 6.4643 6.4643 6.6419 6.6419 6.6463 6.6463 6.7446 6.7446 6.7500 6.7500 6.8309 6.8309 6.8349 6.8349 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 0.7499 0.7499 0.6810 0.6810 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.0658-0.0000 ( 24634 PWs) bands (ev): -14.2621 -14.2621 -14.2394 -14.2394 -8.0686 -8.0686 -7.5100 -7.5100 -7.0176 -7.0176 -6.8358 -6.8358 -6.5995 -6.5995 -6.5714 -6.5714 -3.0960 -3.0960 -3.0088 -3.0088 -1.7763 -1.7763 -1.6609 -1.6609 -1.6221 -1.6221 -1.5566 -1.5566 0.4559 0.4559 0.5801 0.5801 0.6552 0.6552 1.3624 1.3624 1.6238 1.6238 1.7776 1.7776 1.9211 1.9211 1.9497 1.9497 2.0862 2.0862 2.3071 2.3071 2.4502 2.4502 2.4784 2.4784 2.4924 2.4924 2.6460 2.6460 2.6773 2.6773 2.9188 2.9188 3.5118 3.5118 3.6197 3.6197 3.7881 3.7881 4.3518 4.3518 4.3710 4.3710 4.4373 4.4373 4.9803 4.9803 5.0096 5.0096 5.1625 5.1625 5.1680 5.1680 5.2755 5.2755 5.2830 5.2830 5.6141 5.6141 5.9944 5.9944 6.1449 6.1449 6.2019 6.2019 6.2447 6.2447 6.3018 6.3018 6.4450 6.4450 6.5987 6.5987 7.0649 7.0649 7.1777 7.1777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.0658 0.3419 ( 24637 PWs) bands (ev): -14.2557 -14.2557 -14.2396 -14.2396 -7.9727 -7.9727 -7.5688 -7.5688 -6.9622 -6.9622 -6.8177 -6.8177 -6.6670 -6.6670 -6.6439 -6.6439 -3.0959 -3.0959 -3.0372 -3.0372 -1.7702 -1.7702 -1.7130 -1.7130 -1.6558 -1.6558 -1.5911 -1.5911 0.5662 0.5662 0.6418 0.6418 0.7160 0.7160 1.3685 1.3685 1.5035 1.5035 1.6156 1.6156 1.9947 1.9947 2.0466 2.0466 2.2504 2.2504 2.3418 2.3418 2.3888 2.3888 2.4827 2.4827 2.4922 2.4922 2.5224 2.5224 2.7612 2.7612 2.8329 2.8329 3.2743 3.2743 3.3364 3.3364 3.7922 3.7922 4.3807 4.3807 4.4618 4.4618 4.6622 4.6622 4.8467 4.8467 4.8918 4.8918 5.0702 5.0702 5.1545 5.1545 5.3459 5.3459 5.5497 5.5497 5.6433 5.6433 5.9660 5.9660 6.2435 6.2435 6.3082 6.3082 6.3856 6.3856 6.4488 6.4488 6.5671 6.5671 6.7081 6.7081 7.0129 7.0129 7.1325 7.1325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.0658-0.6837 ( 24668 PWs) bands (ev): -14.2445 -14.2445 -14.2445 -14.2445 -7.7528 -7.7528 -7.7528 -7.7528 -6.8242 -6.8242 -6.8240 -6.8240 -6.7535 -6.7535 -6.7535 -6.7535 -3.0827 -3.0827 -3.0790 -3.0790 -1.7695 -1.7695 -1.7577 -1.7577 -1.6583 -1.6583 -1.6546 -1.6546 0.6973 0.6973 0.7056 0.7056 0.9370 0.9370 0.9395 0.9395 1.6235 1.6235 1.6282 1.6282 2.1191 2.1191 2.1226 2.1226 2.3283 2.3283 2.3306 2.3306 2.3516 2.3516 2.3565 2.3565 2.4966 2.4966 2.5121 2.5121 2.8019 2.8019 2.8032 2.8032 3.0059 3.0059 3.0122 3.0122 4.1637 4.1637 4.1655 4.1655 4.6520 4.6520 4.6533 4.6533 4.7870 4.7870 4.7953 4.7953 4.9668 4.9668 4.9678 4.9678 5.6548 5.6548 5.6630 5.6630 5.7910 5.7910 5.7957 5.7957 6.4640 6.4640 6.4643 6.4643 6.6419 6.6419 6.6463 6.6463 6.7446 6.7446 6.7500 6.7500 6.8309 6.8309 6.8349 6.8349 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 0.7499 0.7499 0.6810 0.6810 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4056-0.0000 ( 24650 PWs) bands (ev): -14.2592 -14.2592 -14.2417 -14.2417 -8.0564 -8.0564 -7.5143 -7.5143 -7.0577 -7.0577 -6.8508 -6.8508 -6.6148 -6.6148 -6.5365 -6.5365 -3.0737 -3.0737 -2.9960 -2.9960 -1.7145 -1.7145 -1.6363 -1.6363 -1.6071 -1.6071 -1.5457 -1.5457 0.5262 0.5262 0.5409 0.5409 0.8597 0.8597 1.2941 1.2941 1.6212 1.6212 1.6344 1.6344 1.8460 1.8460 1.9603 1.9603 1.9916 1.9916 2.3129 2.3129 2.4703 2.4703 2.4954 2.4954 2.5227 2.5227 2.5474 2.5474 2.6524 2.6524 2.8368 2.8368 3.3291 3.3291 3.6210 3.6210 3.8149 3.8149 4.3658 4.3658 4.3675 4.3675 4.4472 4.4472 5.0117 5.0117 5.0369 5.0369 5.1599 5.1599 5.1639 5.1639 5.2647 5.2647 5.2803 5.2803 5.6433 5.6433 5.9526 5.9526 6.1332 6.1332 6.2029 6.2029 6.2400 6.2400 6.2791 6.2791 6.4002 6.4002 6.5135 6.5135 7.0273 7.0273 7.0481 7.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4056 0.3419 ( 24643 PWs) bands (ev): -14.2535 -14.2535 -14.2411 -14.2411 -7.9571 -7.9571 -7.5675 -7.5675 -6.9931 -6.9931 -6.8431 -6.8431 -6.6948 -6.6948 -6.6122 -6.6122 -3.0713 -3.0713 -3.0197 -3.0197 -1.7071 -1.7071 -1.6741 -1.6741 -1.6388 -1.6388 -1.5885 -1.5885 0.6353 0.6353 0.6993 0.6993 0.8218 0.8218 1.2871 1.2871 1.5363 1.5363 1.5635 1.5635 1.8787 1.8787 2.0182 2.0182 2.2562 2.2562 2.2929 2.2929 2.3493 2.3493 2.3718 2.3718 2.5107 2.5107 2.5312 2.5312 2.6403 2.6403 2.7976 2.7976 3.1475 3.1475 3.3499 3.3499 3.7980 3.7980 4.3880 4.3880 4.5065 4.5065 4.6418 4.6418 4.8602 4.8602 4.9069 4.9069 5.0699 5.0699 5.1517 5.1517 5.3640 5.3640 5.6006 5.6006 5.6865 5.6865 5.9285 5.9285 6.2089 6.2089 6.2614 6.2614 6.3481 6.3481 6.4583 6.4583 6.4781 6.4781 6.5829 6.5829 6.9910 6.9910 7.0717 7.0717 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4056-0.6837 ( 24622 PWs) bands (ev): -14.2442 -14.2442 -14.2442 -14.2442 -7.7383 -7.7383 -7.7382 -7.7382 -6.8490 -6.8490 -6.8471 -6.8471 -6.7674 -6.7674 -6.7656 -6.7656 -3.0580 -3.0580 -3.0532 -3.0532 -1.7114 -1.7114 -1.6994 -1.6994 -1.6454 -1.6454 -1.6441 -1.6441 0.7231 0.7231 0.7369 0.7369 1.0055 1.0055 1.0081 1.0081 1.6654 1.6654 1.6798 1.6798 2.0213 2.0213 2.0290 2.0290 2.2071 2.2071 2.2119 2.2119 2.2917 2.2917 2.3032 2.3032 2.4680 2.4680 2.4964 2.4964 2.8130 2.8130 2.8172 2.8172 2.8919 2.8919 2.9025 2.9025 4.1679 4.1679 4.1694 4.1694 4.6743 4.6743 4.6753 4.6753 4.8050 4.8050 4.8215 4.8215 4.9622 4.9622 4.9766 4.9766 5.7133 5.7133 5.7149 5.7149 5.7984 5.7984 5.8078 5.8078 6.4113 6.4113 6.4146 6.4146 6.4992 6.4992 6.5002 6.5002 6.7315 6.7315 6.7440 6.7440 6.8247 6.8247 6.8365 6.8365 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 0.9989 0.9989 0.9988 0.9988 0.6361 0.6361 0.4667 0.4667 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2740-0.0000 ( 24719 PWs) bands (ev): -14.2596 -14.2596 -14.2413 -14.2413 -8.0543 -8.0543 -7.5132 -7.5132 -7.0680 -7.0680 -6.8472 -6.8472 -6.6009 -6.6009 -6.5476 -6.5476 -3.0743 -3.0743 -2.9958 -2.9958 -1.7240 -1.7240 -1.6391 -1.6391 -1.6014 -1.6014 -1.5370 -1.5370 0.5701 0.5701 0.5723 0.5723 0.7611 0.7611 1.3612 1.3612 1.6204 1.6204 1.6692 1.6692 1.7596 1.7596 1.8836 1.8836 1.9820 1.9820 2.3696 2.3696 2.4074 2.4074 2.5253 2.5253 2.5702 2.5702 2.5737 2.5737 2.6262 2.6262 2.8498 2.8498 3.4896 3.4896 3.6121 3.6121 3.6845 3.6845 4.3323 4.3323 4.3652 4.3652 4.4708 4.4708 5.0109 5.0109 5.0144 5.0144 5.1518 5.1518 5.1847 5.1847 5.2769 5.2769 5.3008 5.3008 5.6883 5.6883 6.0421 6.0421 6.1026 6.1026 6.1817 6.1817 6.1855 6.1855 6.2610 6.2610 6.3268 6.3268 6.4424 6.4424 7.1030 7.1030 7.1317 7.1317 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2740 0.3419 ( 24642 PWs) bands (ev): -14.2538 -14.2538 -14.2409 -14.2409 -7.9570 -7.9570 -7.5666 -7.5666 -6.9843 -6.9843 -6.8559 -6.8559 -6.6913 -6.6913 -6.6134 -6.6134 -3.0747 -3.0747 -3.0173 -3.0173 -1.7267 -1.7267 -1.6761 -1.6761 -1.6304 -1.6304 -1.5729 -1.5729 0.6021 0.6021 0.6938 0.6938 0.8042 0.8042 1.4233 1.4233 1.4725 1.4725 1.6147 1.6147 1.8914 1.8914 1.9670 1.9670 2.2189 2.2189 2.2466 2.2466 2.3683 2.3683 2.3880 2.3880 2.5173 2.5173 2.5442 2.5442 2.6587 2.6587 2.7891 2.7891 3.1582 3.1582 3.3854 3.3854 3.7844 3.7844 4.3583 4.3583 4.5142 4.5142 4.6282 4.6282 4.8630 4.8630 4.9020 4.9020 5.0714 5.0714 5.1542 5.1542 5.4296 5.4296 5.5583 5.5583 5.6344 5.6344 6.0531 6.0531 6.1579 6.1579 6.2476 6.2476 6.3349 6.3349 6.3707 6.3707 6.4970 6.4970 6.5388 6.5388 7.0142 7.0142 7.0522 7.0522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2740-0.6837 ( 24630 PWs) bands (ev): -14.2442 -14.2442 -14.2442 -14.2442 -7.7390 -7.7390 -7.7390 -7.7390 -6.8235 -6.8235 -6.8235 -6.8235 -6.7901 -6.7901 -6.7901 -6.7901 -3.0574 -3.0574 -3.0574 -3.0574 -1.7158 -1.7158 -1.7158 -1.7158 -1.6411 -1.6411 -1.6411 -1.6411 0.7416 0.7416 0.7416 0.7416 1.0587 1.0587 1.0587 1.0587 1.6169 1.6169 1.6169 1.6169 2.0846 2.0846 2.0846 2.0846 2.1437 2.1437 2.1437 2.1437 2.3129 2.3129 2.3129 2.3129 2.4649 2.4649 2.4649 2.4649 2.7972 2.7972 2.7972 2.7972 2.9402 2.9402 2.9402 2.9402 4.1552 4.1552 4.1552 4.1552 4.6833 4.6833 4.6833 4.6833 4.7929 4.7929 4.7929 4.7929 4.9719 4.9719 4.9719 4.9719 5.6660 5.6660 5.6660 5.6660 5.8251 5.8251 5.8251 5.8251 6.4386 6.4386 6.4386 6.4386 6.4699 6.4699 6.4699 6.4699 6.7817 6.7817 6.7817 6.7817 6.8135 6.8135 6.8135 6.8135 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 0.1974 0.1974 0.1974 0.1974 0.0000 0.0000 0.0000 0.0000 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 5.8060 ev ! total energy = -449.95577645 Ry Harris-Foulkes estimate = -449.95577645 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -149.20219255 Ry hartree contribution = 130.61282609 Ry xc contribution = -165.79797506 Ry ewald contribution = -265.56786202 Ry smearing contrib. (-TS) = -0.00057291 Ry convergence has been achieved in 13 iterations Writing output data file CsFe2S3.save init_run : 5.17s CPU 5.30s WALL ( 1 calls) electrons : 168.08s CPU 169.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 4.44s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 142.10s CPU 143.51s WALL ( 14 calls) sum_band : 21.50s CPU 21.66s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 4.54s CPU 4.59s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.70s WALL ( 435 calls) cegterg : 130.30s CPU 131.22s WALL ( 210 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.55s WALL ( 210 calls) addusdens : 1.11s CPU 1.11s WALL ( 14 calls) Called by *egterg: h_psi : 92.50s CPU 93.36s WALL ( 761 calls) s_psi : 9.61s CPU 9.55s WALL ( 761 calls) g_psi : 0.15s CPU 0.15s WALL ( 536 calls) cdiaghg : 17.49s CPU 17.47s WALL ( 731 calls) cegterg:over : 5.43s CPU 5.43s WALL ( 536 calls) cegterg:upda : 4.13s CPU 4.17s WALL ( 536 calls) cegterg:last : 1.68s CPU 1.68s WALL ( 210 calls) cdiaghg:chol : 0.58s CPU 0.69s WALL ( 731 calls) cdiaghg:inve : 0.52s CPU 0.48s WALL ( 731 calls) cdiaghg:para : 1.25s CPU 1.09s WALL ( 1462 calls) Called by h_psi: h_psi:vloc : 73.58s CPU 74.39s WALL ( 761 calls) h_psi:vnl : 18.63s CPU 18.67s WALL ( 761 calls) add_vuspsi : 10.19s CPU 10.18s WALL ( 761 calls) General routines calbec : 11.56s CPU 11.64s WALL ( 971 calls) fft : 0.18s CPU 0.18s WALL ( 268 calls) fftw : 84.71s CPU 85.66s WALL ( 275180 calls) Parallel routines fft_scatter : 49.54s CPU 49.55s WALL ( 275448 calls) PWSCF : 3m 1.66s CPU 3m 5.78s WALL This run was terminated on: 14:35:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=