Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 58 16 4269 2001 304 Max 98 59 17 4273 2022 311 Sum 3489 2093 593 153699 72455 11067 bravais-lattice index = 14 lattice parameter (alat) = 10.9510 a.u. unit-cell volume = 1313.2785 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.950962 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Rh 17.00 102.90550 Rh( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( -0.5000000 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), 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 = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 153699 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 72455 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 504, 134) NL pseudopotentials 1.26 Mb ( 252, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4270) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.12 Mb ( 504, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99709, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.8 secs total energy = -1045.12002273 Ry Harris-Foulkes estimate = -1046.18751572 Ry estimated scf accuracy < 1.38207445 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -1044.55524549 Ry Harris-Foulkes estimate = -1047.28981683 Ry estimated scf accuracy < 8.30107445 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.4 secs total energy = -1045.87283586 Ry Harris-Foulkes estimate = -1045.93606918 Ry estimated scf accuracy < 0.15189148 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -1045.90309976 Ry Harris-Foulkes estimate = -1045.91030424 Ry estimated scf accuracy < 0.01804728 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.5 total cpu time spent up to now is 48.2 secs total energy = -1045.90593490 Ry Harris-Foulkes estimate = -1045.90600362 Ry estimated scf accuracy < 0.00017711 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.5 total cpu time spent up to now is 57.9 secs total energy = -1045.90602134 Ry Harris-Foulkes estimate = -1045.90602665 Ry estimated scf accuracy < 0.00001277 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.1 secs total energy = -1045.90602293 Ry Harris-Foulkes estimate = -1045.90602319 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 2.7 total cpu time spent up to now is 73.6 secs total energy = -1045.90602309 Ry Harris-Foulkes estimate = -1045.90602313 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 2.1 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -65.6616 -65.6616 -65.6611 -65.6611 -65.6611 -65.6611 -65.6611 -65.6611 -36.2735 -36.2735 -36.2726 -36.2726 -36.2726 -36.2726 -36.2695 -36.2695 -32.4377 -32.4377 -32.4377 -32.4377 -32.4332 -32.4332 -32.4332 -32.4332 -32.3125 -32.3125 -32.3097 -32.3097 -32.3082 -32.3082 -32.3082 -32.3082 -2.3813 -2.3813 -0.8196 -0.8196 -0.8188 -0.8188 -0.8188 -0.8188 2.6340 2.6340 2.6574 2.6574 2.6574 2.6574 3.7139 3.7139 6.6009 6.6009 6.6009 6.6009 6.6170 6.6170 7.6790 7.6790 7.6790 7.6790 7.6994 7.6994 8.2199 8.2199 8.2477 8.2477 8.2477 8.2477 8.3422 8.3422 8.3422 8.3422 9.0189 9.0189 9.0189 9.0189 9.1767 9.1767 9.2491 9.2491 9.2491 9.2491 9.5288 9.5288 10.1872 10.1872 10.2686 10.2686 10.2686 10.2686 10.6504 10.6504 10.6504 10.6504 10.7093 10.7093 10.8569 10.8569 10.8569 10.8569 11.0797 11.0797 11.2711 11.2711 11.2711 11.2711 11.2827 11.2827 11.6660 11.6660 11.7673 11.7673 11.7673 11.7673 14.0018 14.0018 14.0018 14.0018 14.0269 14.0269 14.0992 14.0992 16.0679 16.0679 16.1594 16.1594 16.1594 16.1594 17.3379 17.3379 17.3379 17.3382 17.4847 17.4853 17.4854 17.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9038 PWs) bands (ev): -65.6615 -65.6615 -65.6612 -65.6612 -65.6611 -65.6611 -65.6611 -65.6611 -36.2736 -36.2731 -36.2729 -36.2728 -36.2722 -36.2720 -36.2699 -36.2699 -32.4382 -32.4381 -32.4366 -32.4364 -32.4336 -32.4336 -32.4335 -32.4334 -32.3124 -32.3116 -32.3099 -32.3097 -32.3092 -32.3087 -32.3081 -32.3079 -2.1896 -2.1894 -1.1465 -1.1462 -0.7589 -0.7567 -0.6816 -0.6799 2.3342 2.3490 2.6403 2.6482 2.9277 2.9511 3.3487 3.3639 6.6311 6.6494 6.6618 6.6887 6.7748 6.7854 7.1835 7.2378 7.4707 7.4757 7.8756 7.8809 7.9783 7.9821 8.1468 8.1877 8.2165 8.2672 8.3054 8.3062 8.3875 8.3892 8.6993 8.7092 8.7987 8.8747 9.3212 9.3227 9.5678 9.6045 9.6894 9.7303 9.8344 9.8895 10.0218 10.0263 10.1292 10.1365 10.4696 10.4857 10.5741 10.6336 10.6997 10.7068 10.7284 10.8171 10.8238 10.8580 11.0185 11.1039 11.1071 11.1491 11.1605 11.2034 11.3346 11.3387 11.5510 11.5600 11.8358 11.8860 12.0852 12.1472 12.1692 12.1895 13.8789 13.9259 14.0614 14.0927 14.2759 14.2813 14.6989 14.7569 15.8121 15.9066 15.9353 15.9380 15.9998 16.0525 16.1050 16.1280 16.9447 16.9540 17.1682 17.1727 17.3612 17.3972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 9026 PWs) bands (ev): -65.6614 -65.6614 -65.6614 -65.6614 -65.6611 -65.6611 -65.6611 -65.6611 -36.2733 -36.2733 -36.2729 -36.2729 -36.2711 -36.2711 -36.2710 -36.2710 -32.4381 -32.4381 -32.4353 -32.4353 -32.4343 -32.4343 -32.4339 -32.4339 -32.3112 -32.3112 -32.3104 -32.3104 -32.3092 -32.3092 -32.3080 -32.3080 -1.6942 -1.6942 -1.6938 -1.6938 -0.6647 -0.6647 -0.6618 -0.6618 2.4164 2.4164 2.4336 2.4336 3.0466 3.0466 3.0757 3.0757 6.5718 6.5718 6.5975 6.5975 6.9248 6.9248 6.9354 6.9354 7.3526 7.3526 7.4100 7.4100 8.1693 8.1693 8.1952 8.1952 8.2833 8.2833 8.2947 8.2947 8.9212 8.9212 8.9335 8.9335 9.0881 9.0881 9.1017 9.1017 9.3028 9.3028 9.3579 9.3579 10.0329 10.0329 10.0609 10.0609 10.4453 10.4453 10.4777 10.4777 10.6147 10.6147 10.6334 10.6334 10.7791 10.7791 10.8786 10.8786 11.1141 11.1141 11.1466 11.1466 11.6172 11.6172 11.7043 11.7043 11.8829 11.8829 11.9055 11.9055 12.1903 12.1903 12.2639 12.2639 14.2475 14.2475 14.2735 14.2735 14.7738 14.7738 14.7974 14.7974 15.5139 15.5139 15.5144 15.5144 16.0624 16.0624 16.0642 16.0642 16.5368 16.5368 16.5904 16.5904 17.1369 17.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 9036 PWs) bands (ev): -65.6615 -65.6615 -65.6612 -65.6612 -65.6612 -65.6612 -65.6611 -65.6611 -36.2734 -36.2729 -36.2729 -36.2726 -36.2722 -36.2719 -36.2703 -36.2703 -32.4380 -32.4380 -32.4361 -32.4360 -32.4342 -32.4342 -32.4335 -32.4333 -32.3121 -32.3112 -32.3100 -32.3098 -32.3096 -32.3090 -32.3081 -32.3079 -2.0087 -2.0081 -1.1604 -1.1599 -0.8596 -0.8577 -0.6637 -0.6606 2.1958 2.2054 2.6091 2.6271 2.9174 2.9342 3.1142 3.1306 6.5536 6.5954 6.6610 6.6818 6.8723 6.9057 7.1868 7.2207 7.4873 7.5195 7.6608 7.6957 7.8412 7.8526 7.8952 7.9072 8.2320 8.2738 8.4981 8.5016 8.6284 8.6596 8.7229 8.7647 8.9028 8.9218 9.0109 9.0498 9.5088 9.5539 9.7581 9.8283 10.0534 10.0725 10.1663 10.2228 10.3837 10.4009 10.4533 10.5102 10.6791 10.6857 10.7251 10.7742 10.7971 10.8583 10.8748 10.9048 11.0064 11.0694 11.1720 11.2356 11.2943 11.3438 11.4827 11.4984 11.6376 11.6849 11.9425 12.0099 12.0754 12.1203 12.4380 12.4752 13.9453 13.9901 14.0950 14.1247 14.6182 14.6244 14.9197 14.9591 15.3410 15.3981 15.4862 15.5378 16.0176 16.0915 16.1526 16.2193 16.5467 16.5878 16.7399 16.7754 17.2252 17.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 9070 PWs) bands (ev): -65.6614 -65.6614 -65.6614 -65.6614 -65.6612 -65.6612 -65.6612 -65.6612 -36.2730 -36.2730 -36.2727 -36.2727 -36.2713 -36.2713 -36.2712 -36.2712 -32.4378 -32.4378 -32.4359 -32.4359 -32.4342 -32.4342 -32.4339 -32.4339 -32.3112 -32.3112 -32.3104 -32.3104 -32.3092 -32.3092 -32.3082 -32.3082 -1.5563 -1.5563 -1.5540 -1.5540 -0.7532 -0.7532 -0.7479 -0.7479 2.2960 2.2960 2.3094 2.3094 2.9348 2.9348 2.9539 2.9539 6.7565 6.7565 6.8023 6.8023 6.8460 6.8460 6.8956 6.8956 7.1712 7.1712 7.2155 7.2155 7.9054 7.9054 7.9248 7.9248 8.6430 8.6430 8.6871 8.6871 8.8878 8.8878 8.9060 8.9060 9.1226 9.1226 9.1450 9.1450 9.4157 9.4157 9.4548 9.4548 10.2344 10.2344 10.3169 10.3169 10.3578 10.3578 10.3837 10.3837 10.6567 10.6567 10.6615 10.6615 10.9758 10.9758 11.0159 11.0159 11.1696 11.1696 11.2368 11.2368 11.4680 11.4680 11.5345 11.5345 11.9509 11.9509 11.9962 11.9962 12.4432 12.4432 12.4687 12.4687 14.2096 14.2096 14.2176 14.2176 14.7203 14.7203 14.7478 14.7478 15.2438 15.2438 15.3240 15.3240 15.9438 15.9438 15.9881 15.9881 16.3878 16.3878 16.4428 16.4428 17.2280 17.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 9076 PWs) bands (ev): -65.6614 -65.6614 -65.6614 -65.6614 -65.6612 -65.6612 -65.6612 -65.6612 -36.2726 -36.2726 -36.2726 -36.2726 -36.2716 -36.2716 -36.2716 -36.2716 -32.4369 -32.4369 -32.4369 -32.4369 -32.4340 -32.4340 -32.4340 -32.4340 -32.3108 -32.3108 -32.3108 -32.3108 -32.3086 -32.3086 -32.3086 -32.3086 -1.3430 -1.3430 -1.3430 -1.3430 -0.9157 -0.9157 -0.9157 -0.9157 2.1671 2.1671 2.1671 2.1671 2.8845 2.8845 2.8845 2.8845 6.6309 6.6309 6.6309 6.6309 6.7155 6.7155 6.7155 6.7155 7.4075 7.4075 7.4075 7.4075 7.7187 7.7187 7.7187 7.7187 8.9512 8.9512 8.9512 8.9512 9.1049 9.1049 9.1049 9.1049 9.5675 9.5675 9.5675 9.5675 9.6552 9.6552 9.6552 9.6552 9.9825 9.9825 9.9825 9.9825 10.1026 10.1026 10.1026 10.1026 10.6606 10.6606 10.6606 10.6606 10.8542 10.8542 10.8542 10.8542 11.2143 11.2143 11.2143 11.2143 11.4109 11.4109 11.4109 11.4109 12.4135 12.4135 12.4135 12.4135 12.4671 12.4671 12.4671 12.4671 14.7818 14.7818 14.7818 14.7818 14.8462 14.8462 14.8462 14.8462 15.1138 15.1138 15.1138 15.1138 15.1949 15.1949 15.1949 15.1949 16.6033 16.6033 16.6033 16.6033 16.8073 16.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 9033 PWs) bands (ev): -65.6614 -65.6614 -65.6612 -65.6612 -65.6612 -65.6612 -65.6611 -65.6611 -36.2732 -36.2727 -36.2727 -36.2724 -36.2723 -36.2718 -36.2707 -36.2706 -32.4380 -32.4376 -32.4362 -32.4356 -32.4349 -32.4347 -32.4334 -32.4330 -32.3121 -32.3112 -32.3100 -32.3098 -32.3092 -32.3091 -32.3084 -32.3079 -1.8387 -1.8382 -1.1303 -1.1283 -0.9039 -0.9025 -0.6947 -0.6934 2.0757 2.0801 2.5279 2.5423 2.8028 2.8082 2.9356 2.9466 6.6052 6.6075 6.6920 6.7079 6.7391 6.7541 7.3423 7.3600 7.4491 7.5013 7.5063 7.5130 7.8958 7.9256 7.9972 7.9973 8.0963 8.1390 8.3431 8.3544 8.4587 8.4709 9.0520 9.0883 9.2195 9.2212 9.3348 9.3548 9.8474 9.8838 9.9076 9.9103 9.9587 10.0033 10.2573 10.3014 10.3248 10.4096 10.4106 10.4687 10.5998 10.6321 10.6789 10.6888 10.7144 10.7438 10.9258 10.9765 11.0278 11.0831 11.1587 11.1773 11.4193 11.4788 11.5401 11.6242 11.6439 11.6648 12.0148 12.0229 12.3090 12.3438 12.3552 12.3691 13.9691 13.9974 14.4556 14.4580 14.8463 14.8625 15.0485 15.0755 15.2198 15.2375 15.5825 15.5917 15.6847 15.7206 15.9000 15.9669 16.3283 16.3955 16.5719 16.6072 16.9421 16.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 9050 PWs) bands (ev): -65.6613 -65.6613 -65.6613 -65.6613 -65.6612 -65.6612 -65.6612 -65.6612 -36.2728 -36.2728 -36.2725 -36.2725 -36.2715 -36.2715 -36.2714 -36.2714 -32.4376 -32.4376 -32.4357 -32.4357 -32.4354 -32.4354 -32.4331 -32.4331 -32.3116 -32.3116 -32.3097 -32.3097 -32.3093 -32.3093 -32.3082 -32.3082 -1.4285 -1.4285 -1.4262 -1.4262 -0.7987 -0.7987 -0.7937 -0.7937 2.1615 2.1615 2.1713 2.1713 2.7751 2.7751 2.7890 2.7890 6.5518 6.5518 6.5873 6.5873 7.0166 7.0166 7.0490 7.0490 7.3066 7.3066 7.3529 7.3529 7.8847 7.8847 7.9174 7.9174 8.5277 8.5277 8.5990 8.5990 9.0313 9.0313 9.0756 9.0756 9.2788 9.2788 9.3484 9.3484 9.7529 9.7529 9.7848 9.7848 10.1307 10.1307 10.1825 10.1825 10.4359 10.4359 10.4786 10.4786 10.6632 10.6632 10.7185 10.7185 10.9159 10.9159 10.9726 10.9726 11.1391 11.1391 11.2114 11.2114 11.4352 11.4352 11.4742 11.4742 11.8641 11.8641 11.9029 11.9029 12.4032 12.4032 12.4454 12.4454 14.2408 14.2408 14.2897 14.2897 14.9910 14.9910 15.0383 15.0383 15.2288 15.2288 15.2769 15.2769 15.9169 15.9169 15.9524 15.9524 16.2763 16.2763 16.3246 16.3246 16.8377 16.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 9064 PWs) bands (ev): -65.6613 -65.6613 -65.6613 -65.6613 -65.6612 -65.6612 -65.6612 -65.6612 -36.2725 -36.2725 -36.2723 -36.2723 -36.2718 -36.2718 -36.2716 -36.2716 -32.4369 -32.4369 -32.4366 -32.4366 -32.4354 -32.4354 -32.4328 -32.4328 -32.3119 -32.3119 -32.3096 -32.3096 -32.3088 -32.3088 -32.3086 -32.3086 -1.2335 -1.2335 -1.2321 -1.2321 -0.9122 -0.9122 -0.9106 -0.9106 2.0711 2.0711 2.0726 2.0726 2.5906 2.5906 2.5915 2.5915 6.7110 6.7110 6.7118 6.7118 6.7420 6.7420 6.7500 6.7500 7.5461 7.5461 7.5670 7.5670 7.7213 7.7213 7.7345 7.7345 8.8480 8.8480 8.8829 8.8829 8.9544 8.9544 8.9699 8.9699 9.8192 9.8192 9.8321 9.8321 9.8671 9.8671 9.9246 9.9246 10.1817 10.1817 10.1933 10.1933 10.2433 10.2433 10.2604 10.2604 10.6601 10.6601 10.6764 10.6764 10.7271 10.7271 10.7461 10.7461 11.2927 11.2927 11.3184 11.3184 11.4221 11.4221 11.4321 11.4321 12.1637 12.1637 12.1662 12.1662 12.2083 12.2083 12.2563 12.2563 14.3219 14.3219 14.3409 14.3409 14.5597 14.5597 14.5815 14.5815 15.5611 15.5611 15.5650 15.5650 15.6090 15.6090 15.6183 15.6183 16.5772 16.5773 16.6051 16.6051 16.6986 16.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9104 PWs) bands (ev): -65.6613 -65.6613 -65.6613 -65.6613 -65.6613 -65.6613 -65.6613 -65.6613 -36.2724 -36.2724 -36.2720 -36.2720 -36.2720 -36.2720 -36.2720 -36.2720 -32.4365 -32.4365 -32.4365 -32.4365 -32.4365 -32.4365 -32.4323 -32.4323 -32.3123 -32.3123 -32.3088 -32.3088 -32.3088 -32.3088 -32.3088 -32.3088 -1.0166 -1.0166 -1.0121 -1.0121 -1.0121 -1.0121 -1.0121 -1.0121 2.1456 2.1456 2.1456 2.1456 2.1456 2.1456 2.1492 2.1492 6.7509 6.7509 6.7520 6.7520 6.7520 6.7520 6.7520 6.7520 7.7868 7.7868 7.8100 7.8100 7.8100 7.8100 7.8100 7.8100 8.6910 8.6910 8.7535 8.7535 8.7535 8.7535 8.7535 8.7535 10.0366 10.0366 10.0366 10.0366 10.0366 10.0366 10.1203 10.1203 10.3269 10.3269 10.3269 10.3269 10.3269 10.3269 10.3412 10.3412 10.6936 10.6936 10.8296 10.8296 10.8296 10.8296 10.8296 10.8296 11.4914 11.4914 11.4914 11.4914 11.4914 11.4914 11.6798 11.6798 11.9274 11.9274 11.9520 11.9520 11.9520 11.9520 11.9520 11.9520 14.0217 14.0217 14.0217 14.0217 14.0217 14.0217 14.0772 14.0772 15.7456 15.7456 15.7779 15.7779 15.7779 15.7779 15.7779 15.7779 16.6735 16.6735 16.6735 16.6735 16.6855 16.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 9070 PWs) bands (ev): -65.6614 -65.6614 -65.6614 -65.6614 -65.6612 -65.6612 -65.6612 -65.6612 -36.2730 -36.2730 -36.2727 -36.2727 -36.2714 -36.2714 -36.2712 -36.2712 -32.4378 -32.4378 -32.4354 -32.4354 -32.4349 -32.4349 -32.4336 -32.4336 -32.3113 -32.3113 -32.3101 -32.3101 -32.3094 -32.3094 -32.3081 -32.3081 -1.5560 -1.5560 -1.5547 -1.5547 -0.7519 -0.7519 -0.7476 -0.7476 2.2722 2.2722 2.2836 2.2836 2.9741 2.9741 2.9950 2.9950 6.4209 6.4209 6.4535 6.4535 6.9962 6.9962 7.0266 7.0266 7.5155 7.5155 7.5734 7.5734 7.8124 7.8124 7.8535 7.8535 8.5676 8.5676 8.5919 8.5919 9.0370 9.0370 9.0753 9.0753 9.1054 9.1054 9.1881 9.1881 9.3054 9.3054 9.3652 9.3652 9.9459 9.9459 10.0039 10.0039 10.5452 10.5452 10.6113 10.6113 10.7189 10.7189 10.7991 10.7991 10.8580 10.8580 10.9916 10.9916 11.1674 11.1674 11.2400 11.2400 11.4048 11.4048 11.5116 11.5116 11.9068 11.9068 11.9559 11.9559 12.4017 12.4017 12.4663 12.4663 14.2387 14.2387 14.2976 14.2976 14.9860 14.9860 15.0504 15.0504 15.4153 15.4153 15.4701 15.4701 15.7479 15.7479 15.7862 15.7862 16.4373 16.4374 16.5281 16.5281 16.7663 16.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9625 ev ! total energy = -1045.90602311 Ry Harris-Foulkes estimate = -1045.90602311 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -429.65191076 Ry hartree contribution = 271.71014233 Ry xc contribution = -162.68302989 Ry ewald contribution = -725.28122478 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PRhSe.save init_run : 6.88s CPU 3.68s WALL ( 1 calls) electrons : 119.22s CPU 74.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 2.81s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 92.17s CPU 60.15s WALL ( 9 calls) sum_band : 21.14s CPU 11.28s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.14s CPU 0.08s WALL ( 10 calls) newd : 5.95s CPU 3.47s WALL ( 10 calls) mix_rho : 0.21s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.17s WALL ( 209 calls) cegterg : 87.64s CPU 57.79s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.28s CPU 1.66s WALL ( 99 calls) addusdens : 2.64s CPU 1.67s WALL ( 9 calls) Called by *egterg: h_psi : 63.19s CPU 36.96s WALL ( 367 calls) s_psi : 6.94s CPU 4.56s WALL ( 367 calls) g_psi : 0.11s CPU 0.07s WALL ( 257 calls) cdiaghg : 11.36s CPU 10.50s WALL ( 356 calls) cegterg:over : 2.68s CPU 2.61s WALL ( 257 calls) cegterg:upda : 3.15s CPU 2.26s WALL ( 257 calls) cegterg:last : 0.82s CPU 0.80s WALL ( 99 calls) cdiaghg:chol : 0.73s CPU 0.65s WALL ( 356 calls) cdiaghg:inve : 0.48s CPU 0.48s WALL ( 356 calls) cdiaghg:para : 0.90s CPU 0.89s WALL ( 712 calls) Called by h_psi: h_psi:vloc : 49.47s CPU 28.29s WALL ( 367 calls) h_psi:vnl : 13.41s CPU 8.52s WALL ( 367 calls) add_vuspsi : 7.37s CPU 4.66s WALL ( 367 calls) General routines calbec : 9.07s CPU 5.40s WALL ( 466 calls) fft : 0.87s CPU 0.43s WALL ( 294 calls) ffts : 0.07s CPU 0.04s WALL ( 76 calls) fftw : 57.14s CPU 32.04s WALL ( 173728 calls) interpolate : 0.15s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 22.48s CPU 13.53s WALL ( 174098 calls) PWSCF : 2m10.70s CPU 1m24.69s WALL This run was terminated on: 4:40:22 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=