Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:18: 2 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 36 processors 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 84 24 1935 1888 288 Max 86 85 25 1938 1895 290 Sum 3093 3041 869 69709 68113 10381 bravais-lattice index = 14 lattice parameter (alat) = 10.9245 a.u. unit-cell volume = 705.2293 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 10.924506 celldm(2)= 1.000000 celldm(3)= 0.540910 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 0.540910 ) 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 1.848737 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2641053), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5282105), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7923158), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2641053), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5282105), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7923158), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2641053), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5282105), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7923158), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2641053), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5282105), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7923158), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2641053), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5282105), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7923158), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2641053), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5282105), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7923158), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 69709 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 68113 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 496, 118) NL pseudopotentials 0.98 Mb ( 248, 260) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1938) G-vector shells 0.01 Mb ( 877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 496, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.94 Mb ( 260, 2, 118) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 97.99424, renormalised to 98.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -990.38444433 Ry Harris-Foulkes estimate = -994.20814311 Ry estimated scf accuracy < 4.55400446 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.9 secs total energy = -989.51613614 Ry Harris-Foulkes estimate = -1004.95809028 Ry estimated scf accuracy < 60.08699812 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 3.4 total cpu time spent up to now is 37.8 secs total energy = -993.43787359 Ry Harris-Foulkes estimate = -993.67710142 Ry estimated scf accuracy < 0.51513910 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 48.1 secs total energy = -993.47982512 Ry Harris-Foulkes estimate = -993.58612515 Ry estimated scf accuracy < 0.55531050 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.5 total cpu time spent up to now is 55.8 secs total energy = -993.52738338 Ry Harris-Foulkes estimate = -993.56042785 Ry estimated scf accuracy < 0.18158716 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.3 total cpu time spent up to now is 63.4 secs total energy = -993.54645816 Ry Harris-Foulkes estimate = -993.55322448 Ry estimated scf accuracy < 0.03882723 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 3.2 total cpu time spent up to now is 71.6 secs total energy = -993.55063084 Ry Harris-Foulkes estimate = -993.55089398 Ry estimated scf accuracy < 0.00311276 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 6.4 total cpu time spent up to now is 82.8 secs total energy = -993.55070168 Ry Harris-Foulkes estimate = -993.55089074 Ry estimated scf accuracy < 0.00127486 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.8 total cpu time spent up to now is 90.1 secs total energy = -993.55079643 Ry Harris-Foulkes estimate = -993.55079748 Ry estimated scf accuracy < 0.00000311 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 5.5 total cpu time spent up to now is 104.2 secs total energy = -993.55080496 Ry Harris-Foulkes estimate = -993.55080505 Ry estimated scf accuracy < 0.00000065 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 2.2 total cpu time spent up to now is 112.1 secs total energy = -993.55080479 Ry Harris-Foulkes estimate = -993.55080505 Ry estimated scf accuracy < 0.00000201 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 2.4 total cpu time spent up to now is 119.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8549 PWs) bands (ev): -58.7488 -58.7488 -58.7451 -58.7451 -41.1187 -41.1187 -41.0561 -41.0561 -41.0560 -41.0560 -41.0421 -41.0421 -28.5263 -28.5263 -28.5223 -28.5223 -27.3520 -27.3520 -27.3489 -27.3489 -27.2889 -27.2889 -27.2822 -27.2822 -16.9463 -16.9463 -16.9436 -16.9436 -16.9115 -16.9115 -16.7452 -16.7452 -14.6260 -14.6260 -14.5737 -14.5737 -14.5168 -14.5168 -14.3578 -14.3578 -14.3356 -14.3356 -14.2871 -14.2871 -14.2159 -14.2159 -14.1591 -14.1591 8.2688 8.2688 10.5385 10.5385 12.3741 12.3741 12.3871 12.3871 14.3156 14.3156 14.4309 14.4309 15.4043 15.4043 15.4774 15.4774 15.6115 15.6115 15.6649 15.6649 15.7132 15.7132 15.9234 15.9234 16.6342 16.6342 16.6576 16.6576 17.0343 17.0343 17.5568 17.5568 17.6366 17.6366 17.7526 17.7526 18.3253 18.3253 18.7215 18.7215 18.9212 18.9212 18.9510 18.9510 18.9721 18.9721 19.0155 19.0155 20.4911 20.4911 20.6072 20.6072 20.6325 20.6325 20.8452 20.8452 21.0934 21.0934 21.0978 21.0978 21.1514 21.1514 21.2101 21.2101 21.6056 21.6056 21.6128 21.6128 22.2411 22.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 8533 PWs) bands (ev): -58.7469 -58.7469 -58.7438 -58.7438 -41.1144 -41.1144 -41.0513 -41.0513 -41.0513 -41.0513 -41.0375 -41.0375 -28.5279 -28.5279 -28.5255 -28.5255 -27.3559 -27.3559 -27.3546 -27.3546 -27.2874 -27.2874 -27.2827 -27.2827 -16.9574 -16.9574 -16.9532 -16.9532 -16.9198 -16.9198 -16.7637 -16.7637 -14.6372 -14.6372 -14.5682 -14.5682 -14.5110 -14.5110 -14.4011 -14.4011 -14.3700 -14.3700 -14.3300 -14.3300 -14.2370 -14.2370 -14.1545 -14.1545 8.6100 8.6100 10.4163 10.4163 12.6440 12.6440 12.6610 12.6610 14.4004 14.4004 14.4285 14.4285 15.4016 15.4016 15.4756 15.4756 15.4936 15.4936 15.5145 15.5145 15.8868 15.8868 15.8994 15.8994 16.4792 16.4792 16.5001 16.5001 16.8581 16.8581 17.2692 17.2692 17.4421 17.4421 17.4930 17.4930 17.5140 17.5140 18.3599 18.3599 19.3582 19.3582 19.4002 19.4002 19.7024 19.7024 19.7559 19.7559 19.9595 19.9595 20.1092 20.1092 20.5784 20.5784 20.6307 20.6307 21.0183 21.0183 21.1938 21.1938 21.3628 21.3628 21.4494 21.4494 21.6290 21.6290 22.4120 22.4120 22.4859 22.4859 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 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 0.5282 ( 8509 PWs) bands (ev): -58.7440 -58.7440 -58.7414 -58.7414 -41.1046 -41.1046 -41.0407 -41.0407 -41.0407 -41.0407 -41.0273 -41.0273 -28.5331 -28.5331 -28.5312 -28.5312 -27.3679 -27.3679 -27.3643 -27.3643 -27.2845 -27.2845 -27.2832 -27.2832 -16.9846 -16.9846 -16.9759 -16.9759 -16.9403 -16.9403 -16.8078 -16.8078 -14.6703 -14.6703 -14.5566 -14.5566 -14.5174 -14.5174 -14.4949 -14.4949 -14.4256 -14.4256 -14.4190 -14.4190 -14.2727 -14.2727 -14.1443 -14.1443 9.5136 9.5136 10.0501 10.0501 13.1371 13.1371 13.1591 13.1591 14.1109 14.1109 14.5608 14.5608 14.9599 14.9599 15.0590 15.0590 15.1038 15.1038 15.1188 15.1188 16.3162 16.3162 16.3457 16.3457 16.5329 16.5329 16.6663 16.6663 16.6757 16.6757 17.3093 17.3093 17.3545 17.3545 17.6399 17.6399 17.8788 17.8788 18.1571 18.1571 18.7886 18.7886 18.8609 18.8609 19.6976 19.6976 19.7578 19.7578 19.9419 19.9419 20.3946 20.3946 20.6960 20.6960 20.7151 20.7151 21.0190 21.0190 21.0261 21.0261 21.0921 21.0921 21.1087 21.1087 22.2658 22.2658 23.0858 23.0858 23.1635 23.1636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7923 ( 8516 PWs) bands (ev): -58.7428 -58.7428 -58.7421 -58.7421 -41.0968 -41.0968 -41.0322 -41.0322 -41.0322 -41.0322 -41.0191 -41.0191 -28.5390 -28.5390 -28.5342 -28.5342 -27.3783 -27.3783 -27.3710 -27.3710 -27.2851 -27.2851 -27.2808 -27.2808 -17.0083 -17.0083 -16.9959 -16.9959 -16.9588 -16.9588 -16.8456 -16.8456 -14.7037 -14.7037 -14.5667 -14.5667 -14.5559 -14.5559 -14.5507 -14.5507 -14.4863 -14.4863 -14.4288 -14.4288 -14.2905 -14.2905 -14.1360 -14.1360 9.7279 9.7279 10.5831 10.5831 13.1103 13.1103 13.2849 13.2849 13.2941 13.2941 13.9675 13.9675 14.6480 14.6480 15.0868 15.0868 15.1161 15.1161 16.0559 16.0559 16.4690 16.4690 16.6081 16.6081 16.7725 16.7725 16.9111 16.9111 16.9833 16.9833 17.2664 17.2664 17.3084 17.3084 17.8983 17.8983 18.5779 18.5779 18.5987 18.5987 18.6545 18.6545 18.9252 18.9252 19.0360 19.0360 19.1214 19.1214 19.2251 19.2251 19.5292 19.5292 20.4169 20.4169 20.4816 20.4816 21.5838 21.5838 21.6229 21.6229 21.6236 21.6236 21.8194 21.8194 22.5419 22.5419 22.6631 22.6631 22.7890 22.7890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 8537 PWs) bands (ev): -58.7471 -58.7471 -58.7448 -58.7448 -41.1110 -41.1110 -41.0686 -41.0686 -41.0525 -41.0525 -41.0407 -41.0407 -28.5257 -28.5257 -28.5229 -28.5229 -27.3515 -27.3515 -27.3493 -27.3493 -27.2879 -27.2879 -27.2831 -27.2831 -16.9575 -16.9575 -16.9339 -16.9339 -16.8847 -16.8847 -16.7660 -16.7660 -14.6263 -14.6263 -14.5691 -14.5691 -14.4824 -14.4824 -14.3475 -14.3475 -14.3221 -14.3221 -14.2996 -14.2996 -14.2359 -14.2359 -14.1978 -14.1978 8.5269 8.5269 10.0733 10.0733 12.5396 12.5396 12.6542 12.6542 13.8955 13.8955 14.0823 14.0823 15.0929 15.0929 15.5690 15.5690 15.6881 15.6881 15.7262 15.7262 16.1884 16.1884 16.4111 16.4111 16.4961 16.4961 16.7536 16.7536 16.9799 16.9799 17.2889 17.2889 17.4225 17.4225 18.1769 18.1769 18.4235 18.4235 18.6252 18.6252 18.8733 18.8733 18.8898 18.8898 19.1889 19.1889 19.4098 19.4098 19.9987 19.9987 20.3277 20.3277 20.3898 20.3898 20.7301 20.7301 21.0010 21.0010 21.0807 21.0807 21.4254 21.4254 21.5061 21.5061 21.7859 21.7859 21.8846 21.8846 22.1539 22.1539 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 8544 PWs) bands (ev): -58.7471 -58.7471 -58.7445 -58.7445 -41.1066 -41.1066 -41.0640 -41.0640 -41.0479 -41.0479 -41.0362 -41.0362 -28.5276 -28.5276 -28.5258 -28.5258 -27.3558 -27.3558 -27.3547 -27.3547 -27.2867 -27.2867 -27.2834 -27.2834 -16.9677 -16.9677 -16.9432 -16.9432 -16.8954 -16.8954 -16.7832 -16.7832 -14.6333 -14.6333 -14.5664 -14.5664 -14.4852 -14.4852 -14.3870 -14.3870 -14.3561 -14.3561 -14.3380 -14.3380 -14.2571 -14.2571 -14.1948 -14.1948 8.8457 8.8457 10.1303 10.1303 12.6391 12.6391 12.7747 12.7747 13.9844 13.9844 14.1358 14.1358 15.2825 15.2825 15.5650 15.5650 15.6819 15.6819 15.8985 15.8985 15.9674 15.9674 16.1718 16.1718 16.4864 16.4864 16.5076 16.5076 16.9607 16.9607 17.0879 17.0879 17.2183 17.2183 17.7509 17.7509 17.9978 17.9978 18.2028 18.2028 19.0332 19.0332 19.2423 19.2423 19.4815 19.4815 19.9095 19.9095 19.9950 19.9950 20.0806 20.0806 20.3710 20.3710 20.3921 20.3921 20.7598 20.7598 20.8885 20.8885 21.7256 21.7256 21.9215 21.9215 22.0328 22.0328 22.1391 22.1391 22.6561 22.6561 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5282 ( 8518 PWs) bands (ev): -58.7439 -58.7439 -58.7427 -58.7427 -41.0967 -41.0967 -41.0535 -41.0535 -41.0374 -41.0374 -41.0259 -41.0259 -28.5329 -28.5329 -28.5313 -28.5313 -27.3675 -27.3675 -27.3647 -27.3647 -27.2844 -27.2844 -27.2833 -27.2833 -16.9924 -16.9924 -16.9662 -16.9662 -16.9211 -16.9211 -16.8241 -16.8241 -14.6598 -14.6598 -14.5682 -14.5682 -14.5150 -14.5150 -14.4635 -14.4635 -14.4370 -14.4370 -14.3896 -14.3896 -14.2920 -14.2920 -14.1848 -14.1848 9.6634 9.6634 10.0651 10.0651 12.7619 12.7619 12.8657 12.8657 14.2448 14.2448 14.6933 14.6933 14.7833 14.7833 15.1855 15.1855 15.4244 15.4244 15.7078 15.7078 16.1726 16.1726 16.2640 16.2640 16.3801 16.3801 16.6991 16.6991 16.8091 16.8091 16.9297 16.9297 17.5597 17.5597 17.5897 17.5897 17.7225 17.7225 18.1887 18.1887 18.3269 18.3269 18.9538 18.9538 19.4585 19.4585 19.6781 19.6781 20.2909 20.2909 20.3191 20.3191 20.5705 20.5705 20.5943 20.5943 20.7539 20.7539 21.2511 21.2511 21.6690 21.6690 22.1034 22.1034 22.3382 22.3382 22.3953 22.3953 22.9423 22.9423 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 0.0031 0.0031 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7923 ( 8503 PWs) bands (ev): -58.7430 -58.7430 -58.7405 -58.7405 -41.0888 -41.0888 -41.0451 -41.0451 -41.0289 -41.0289 -41.0177 -41.0177 -28.5383 -28.5383 -28.5348 -28.5348 -27.3773 -27.3773 -27.3720 -27.3720 -27.2845 -27.2845 -27.2814 -27.2814 -17.0139 -17.0139 -16.9868 -16.9868 -16.9435 -16.9435 -16.8594 -16.8594 -14.6908 -14.6908 -14.5935 -14.5935 -14.5613 -14.5613 -14.5055 -14.5055 -14.4957 -14.4957 -14.3976 -14.3976 -14.3074 -14.3074 -14.1759 -14.1759 9.8718 9.8718 10.5109 10.5109 12.8143 12.8143 13.0123 13.0123 13.5594 13.5594 14.4667 14.4667 14.7970 14.7970 14.9704 14.9704 15.3832 15.3832 15.9994 15.9994 16.3250 16.3250 16.4566 16.4566 16.6898 16.6898 16.8383 16.8383 16.9100 16.9100 17.0374 17.0374 17.2039 17.2039 17.8396 17.8396 17.9183 17.9183 18.1002 18.1002 18.3184 18.3184 19.0128 19.0128 19.4646 19.4646 19.7771 19.7771 19.8330 19.8330 20.2451 20.2451 20.3909 20.3909 20.5554 20.5554 21.5052 21.5052 21.6453 21.6453 22.0928 22.0928 22.1327 22.1327 22.4166 22.4166 22.5109 22.5109 22.6670 22.6670 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 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 8536 PWs) bands (ev): -58.7457 -58.7457 -58.7457 -58.7457 -41.0913 -41.0913 -41.0913 -41.0913 -41.0451 -41.0451 -41.0451 -41.0451 -28.5243 -28.5243 -28.5243 -28.5243 -27.3504 -27.3504 -27.3504 -27.3504 -27.2855 -27.2855 -27.2855 -27.2855 -16.9480 -16.9480 -16.9480 -16.9480 -16.8209 -16.8209 -16.8209 -16.8209 -14.6012 -14.6012 -14.6012 -14.6012 -14.3796 -14.3796 -14.3796 -14.3796 -14.3119 -14.3119 -14.3119 -14.3119 -14.2520 -14.2520 -14.2520 -14.2520 9.2162 9.2162 9.2162 9.2162 13.0352 13.0352 13.0352 13.0352 13.3281 13.3281 13.3281 13.3281 15.5234 15.5234 15.5234 15.5234 16.0217 16.0217 16.0217 16.0217 16.1153 16.1153 16.1153 16.1153 16.4026 16.4026 16.4026 16.4026 17.5237 17.5237 17.5237 17.5237 17.8596 17.8596 17.8596 17.8596 18.0628 18.0628 18.0628 18.0628 19.1490 19.1490 19.1490 19.1490 19.7663 19.7663 19.7663 19.7663 19.8300 19.8300 19.8300 19.8300 20.2316 20.2316 20.2316 20.2316 21.3418 21.3418 21.3418 21.3418 21.3973 21.3973 21.3973 21.3973 21.9066 21.9066 21.9066 21.9066 22.6337 22.6337 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 0.1971 0.1971 0.1971 0.1971 0.0000 0.0000 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 0.2641 ( 8530 PWs) bands (ev): -58.7450 -58.7450 -58.7450 -58.7450 -41.0868 -41.0868 -41.0868 -41.0868 -41.0406 -41.0406 -41.0406 -41.0406 -28.5270 -28.5270 -28.5263 -28.5263 -27.3557 -27.3557 -27.3548 -27.3548 -27.2850 -27.2850 -27.2850 -27.2850 -16.9595 -16.9595 -16.9558 -16.9558 -16.8361 -16.8361 -16.8335 -16.8335 -14.6055 -14.6055 -14.6023 -14.6023 -14.4020 -14.4020 -14.4019 -14.4019 -14.3433 -14.3433 -14.3425 -14.3425 -14.2663 -14.2663 -14.2630 -14.2630 9.4548 9.4548 9.4566 9.4566 12.8726 12.8726 12.8765 12.8765 13.6055 13.6055 13.6145 13.6145 15.6393 15.6393 15.6404 15.6404 15.9436 15.9436 15.9553 15.9553 16.1092 16.1092 16.1262 16.1262 16.4358 16.4358 16.4434 16.4434 17.1970 17.1970 17.2114 17.2114 17.4765 17.4765 17.4797 17.4797 18.0022 18.0022 18.0080 18.0080 19.0317 19.0317 19.0720 19.0720 19.6810 19.6810 19.7120 19.7120 19.9816 19.9816 19.9978 19.9978 20.1364 20.1364 20.1651 20.1651 21.0436 21.0436 21.0755 21.0755 21.8262 21.8262 21.8388 21.8388 21.9543 21.9543 21.9967 21.9967 23.2397 23.2397 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 0.9963 0.9963 0.9703 0.9703 0.0000 0.0000 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 0.5282 ( 8532 PWs) bands (ev): -58.7442 -58.7442 -58.7442 -58.7442 -41.0766 -41.0766 -41.0766 -41.0766 -41.0302 -41.0302 -41.0302 -41.0302 -28.5326 -28.5326 -28.5317 -28.5317 -27.3667 -27.3667 -27.3656 -27.3656 -27.2839 -27.2839 -27.2838 -27.2838 -16.9835 -16.9835 -16.9788 -16.9788 -16.8700 -16.8700 -16.8667 -16.8667 -14.6243 -14.6243 -14.6184 -14.6184 -14.4736 -14.4736 -14.4703 -14.4703 -14.3964 -14.3964 -14.3950 -14.3950 -14.2718 -14.2718 -14.2690 -14.2690 9.9534 9.9534 9.9542 9.9542 12.5298 12.5298 12.5313 12.5313 14.4982 14.4982 14.5057 14.5057 15.1548 15.1548 15.1885 15.1885 15.8320 15.8320 15.8373 15.8373 16.1006 16.1006 16.1174 16.1174 16.4876 16.4876 16.4977 16.4977 16.7849 16.7849 16.7948 16.7948 17.5223 17.5223 17.5285 17.5285 18.0493 18.0493 18.0576 18.0576 18.2114 18.2114 18.2154 18.2154 19.8213 19.8213 19.8285 19.8285 20.3832 20.3832 20.4333 20.4333 20.4790 20.4790 20.4901 20.4901 20.9769 20.9769 20.9931 20.9931 21.9380 21.9380 21.9419 21.9419 22.6009 22.6009 22.6643 22.6643 23.1455 23.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7923 ( 8496 PWs) bands (ev): -58.7413 -58.7413 -58.7413 -58.7413 -41.0683 -41.0683 -41.0683 -41.0683 -41.0219 -41.0219 -41.0219 -41.0219 -28.5368 -28.5368 -28.5363 -28.5363 -27.3749 -27.3749 -27.3744 -27.3744 -27.2830 -27.2830 -27.2829 -27.2829 -17.0029 -17.0029 -17.0008 -17.0008 -16.8981 -16.8981 -16.8966 -16.8966 -14.6511 -14.6511 -14.6479 -14.6479 -14.5341 -14.5341 -14.5322 -14.5322 -14.4206 -14.4206 -14.4204 -14.4204 -14.2656 -14.2656 -14.2647 -14.2647 10.2199 10.2199 10.2203 10.2203 12.7434 12.7434 12.7438 12.7438 14.1120 14.1120 14.1128 14.1128 15.3314 15.3314 15.3453 15.3453 15.5511 15.5511 15.5760 15.5760 16.1641 16.1641 16.1817 16.1817 16.5301 16.5301 16.5823 16.5823 16.9458 16.9458 16.9734 16.9734 17.5027 17.5027 17.5106 17.5106 17.6597 17.6597 17.6643 17.6643 18.5292 18.5292 18.5342 18.5342 20.1003 20.1003 20.1022 20.1022 20.5557 20.5557 20.5719 20.5719 20.8297 20.8297 20.8561 20.8561 21.2085 21.2085 21.2180 21.2180 22.0500 22.0500 22.0720 22.0720 22.3787 22.3787 22.4684 22.4684 22.5742 22.5742 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 0.9997 0.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8548 PWs) bands (ev): -58.7474 -58.7474 -58.7458 -58.7458 -41.1041 -41.1041 -41.0710 -41.0710 -41.0555 -41.0555 -41.0424 -41.0424 -28.5253 -28.5253 -28.5233 -28.5233 -27.3512 -27.3512 -27.3496 -27.3496 -27.2872 -27.2872 -27.2838 -27.2838 -16.9528 -16.9528 -16.9191 -16.9191 -16.8806 -16.8806 -16.7852 -16.7852 -14.6139 -14.6139 -14.5455 -14.5455 -14.4798 -14.4798 -14.3437 -14.3437 -14.3177 -14.3177 -14.3033 -14.3033 -14.2648 -14.2648 -14.2206 -14.2206 8.7604 8.7604 9.9114 9.9114 12.0827 12.0827 13.0435 13.0435 13.2539 13.2539 14.4461 14.4461 14.9210 14.9210 15.6394 15.6394 15.7331 15.7331 16.0480 16.0480 16.3492 16.3492 16.5751 16.5751 16.7359 16.7359 16.7932 16.7932 16.9515 16.9515 17.2247 17.2247 17.3401 17.3401 18.0368 18.0368 18.3554 18.3554 18.6761 18.6761 18.8209 18.8209 18.9742 18.9742 19.2532 19.2532 19.4216 19.4216 19.8672 19.8672 20.0478 20.0478 20.2388 20.2388 20.3984 20.3984 20.7215 20.7215 21.3317 21.3317 21.4275 21.4275 21.8690 21.8690 21.9917 21.9917 22.0854 22.0854 22.2770 22.2770 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 0.1270 0.1270 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 8527 PWs) bands (ev): -58.7463 -58.7463 -58.7434 -58.7434 -41.0997 -41.0997 -41.0663 -41.0663 -41.0509 -41.0509 -41.0378 -41.0378 -28.5273 -28.5273 -28.5260 -28.5260 -27.3557 -27.3557 -27.3548 -27.3548 -27.2862 -27.2862 -27.2838 -27.2838 -16.9630 -16.9630 -16.9295 -16.9295 -16.8913 -16.8913 -16.8011 -16.8011 -14.6193 -14.6193 -14.5443 -14.5443 -14.4865 -14.4865 -14.3826 -14.3826 -14.3564 -14.3564 -14.3304 -14.3304 -14.2829 -14.2829 -14.2242 -14.2242 9.0567 9.0567 10.0145 10.0145 12.3144 12.3144 12.8619 12.8619 13.5640 13.5640 14.5783 14.5783 14.8535 14.8535 15.6369 15.6369 15.8208 15.8208 16.0855 16.0855 16.1191 16.1191 16.4431 16.4431 16.4943 16.4943 16.6140 16.6140 16.9016 16.9016 17.1776 17.1776 17.2071 17.2071 17.8927 17.8927 18.0400 18.0400 18.2085 18.2085 18.7625 18.7625 18.9938 18.9938 19.3108 19.3108 19.6735 19.6735 19.7967 19.7967 20.1156 20.1156 20.3044 20.3044 20.6107 20.6107 20.9851 20.9851 21.3388 21.3388 21.3540 21.3540 21.8233 21.8233 22.0659 22.0659 22.4454 22.4454 22.5239 22.5239 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 0.9992 0.9992 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.5282 ( 8540 PWs) bands (ev): -58.7456 -58.7456 -58.7435 -58.7435 -41.0896 -41.0896 -41.0556 -41.0556 -41.0407 -41.0407 -41.0276 -41.0276 -28.5327 -28.5327 -28.5315 -28.5315 -27.3671 -27.3671 -27.3651 -27.3651 -27.2843 -27.2843 -27.2835 -27.2835 -16.9877 -16.9877 -16.9550 -16.9550 -16.9171 -16.9171 -16.8392 -16.8392 -14.6432 -14.6432 -14.5503 -14.5503 -14.5246 -14.5246 -14.4560 -14.4560 -14.4439 -14.4439 -14.3674 -14.3674 -14.3150 -14.3150 -14.2183 -14.2183 9.7903 9.7903 10.0884 10.0884 12.6325 12.6325 12.6964 12.6964 14.0504 14.0504 14.6505 14.6505 14.8024 14.8024 15.5615 15.5615 15.6102 15.6102 15.7685 15.7685 16.1821 16.1821 16.2609 16.2609 16.2992 16.2992 16.7656 16.7656 16.9193 16.9193 17.0448 17.0448 17.3635 17.3635 17.5056 17.5056 17.6439 17.6439 17.9253 17.9253 18.3646 18.3646 18.4661 18.4661 19.6648 19.6648 19.8381 19.8381 20.1742 20.1742 20.5477 20.5477 20.6731 20.6731 20.7430 20.7430 21.0505 21.0505 21.2527 21.2527 21.4461 21.4461 21.8747 21.8747 22.3170 22.3170 22.5962 22.5962 22.7007 22.7007 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 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7923 ( 8504 PWs) bands (ev): -58.7422 -58.7422 -58.7414 -58.7414 -41.0815 -41.0815 -41.0471 -41.0471 -41.0325 -41.0325 -41.0194 -41.0194 -28.5378 -28.5378 -28.5354 -28.5354 -27.3765 -27.3765 -27.3728 -27.3728 -27.2840 -27.2840 -27.2819 -27.2819 -17.0092 -17.0092 -16.9775 -16.9775 -16.9397 -16.9397 -16.8721 -16.8721 -14.6738 -14.6738 -14.5809 -14.5809 -14.5722 -14.5722 -14.5108 -14.5108 -14.4848 -14.4848 -14.3772 -14.3772 -14.3271 -14.3271 -14.2097 -14.2097 9.9955 9.9955 10.4724 10.4724 12.7594 12.7594 12.8030 12.8030 13.6978 13.6978 14.4953 14.4953 14.7043 14.7043 15.4753 15.4753 15.5356 15.5356 15.9320 15.9320 16.2805 16.2805 16.4028 16.4028 16.6088 16.6088 16.6183 16.6183 16.9554 16.9554 17.0070 17.0070 17.1119 17.1119 17.6276 17.6276 17.7942 17.7942 17.8362 17.8362 18.0817 18.0817 18.8019 18.8019 19.8161 19.8161 20.0949 20.0949 20.2518 20.2518 20.4066 20.4066 20.5491 20.5491 20.5821 20.5821 21.6105 21.6105 21.8391 21.8391 22.0008 22.0008 22.1258 22.1258 22.1556 22.1556 22.6189 22.6189 22.7857 22.7857 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 0.9998 0.9998 0.0527 0.0527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 8548 PWs) bands (ev): -58.7464 -58.7464 -58.7464 -58.7464 -41.0872 -41.0872 -41.0872 -41.0872 -41.0494 -41.0494 -41.0494 -41.0494 -28.5243 -28.5243 -28.5243 -28.5243 -27.3504 -27.3504 -27.3504 -27.3504 -27.2855 -27.2855 -27.2855 -27.2855 -16.9325 -16.9325 -16.9325 -16.9325 -16.8341 -16.8341 -16.8341 -16.8341 -14.5734 -14.5734 -14.5734 -14.5734 -14.3988 -14.3988 -14.3988 -14.3988 -14.3151 -14.3151 -14.3151 -14.3151 -14.2617 -14.2617 -14.2617 -14.2617 9.3490 9.3490 9.3490 9.3490 12.2880 12.2880 12.2880 12.2880 13.7938 13.7938 13.7938 13.7938 15.6302 15.6302 15.6302 15.6302 16.0653 16.0653 16.0653 16.0653 16.1638 16.1638 16.1638 16.1638 16.8453 16.8453 16.8453 16.8453 17.4607 17.4607 17.4607 17.4607 17.5581 17.5581 17.5581 17.5581 18.3801 18.3801 18.3801 18.3801 18.7919 18.7919 18.7919 18.7919 19.3858 19.3858 19.3858 19.3858 19.9289 19.9289 19.9289 19.9289 20.2127 20.2127 20.2127 20.2127 21.0967 21.0967 21.0967 21.0967 21.6101 21.6101 21.6101 21.6101 22.3727 22.3727 22.3727 22.3727 22.4329 22.4329 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 0.4971 0.4971 0.4971 0.4971 0.0000 0.0000 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 0.2641 ( 8526 PWs) bands (ev): -58.7448 -58.7448 -58.7448 -58.7448 -41.0825 -41.0825 -41.0825 -41.0825 -41.0449 -41.0449 -41.0449 -41.0449 -28.5269 -28.5269 -28.5264 -28.5264 -27.3556 -27.3556 -27.3550 -27.3550 -27.2850 -27.2850 -27.2849 -27.2849 -16.9445 -16.9445 -16.9414 -16.9414 -16.8483 -16.8483 -16.8460 -16.8460 -14.5779 -14.5779 -14.5751 -14.5751 -14.4168 -14.4168 -14.4159 -14.4159 -14.3481 -14.3481 -14.3462 -14.3462 -14.2793 -14.2793 -14.2761 -14.2761 9.5691 9.5691 9.5704 9.5704 12.4115 12.4115 12.4123 12.4123 13.8992 13.8992 13.9026 13.9026 15.4274 15.4274 15.4323 15.4323 16.0778 16.0778 16.0867 16.0867 16.1953 16.1953 16.2069 16.2069 16.7578 16.7578 16.7643 16.7643 17.1330 17.1330 17.1471 17.1471 17.5618 17.5618 17.5727 17.5727 18.0693 18.0693 18.0774 18.0774 18.5961 18.5961 18.6197 18.6197 19.4069 19.4069 19.4409 19.4409 20.1157 20.1157 20.1407 20.1407 20.4307 20.4307 20.4415 20.4415 21.1379 21.1379 21.1497 21.1497 21.6145 21.6145 21.6259 21.6259 22.1194 22.1194 22.1393 22.1393 22.5470 22.5470 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 0.9992 0.9992 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5282 ( 8498 PWs) bands (ev): -58.7422 -58.7422 -58.7422 -58.7422 -41.0721 -41.0721 -41.0721 -41.0721 -41.0347 -41.0347 -41.0347 -41.0347 -28.5324 -28.5324 -28.5318 -28.5318 -27.3664 -27.3664 -27.3657 -27.3657 -27.2838 -27.2838 -27.2838 -27.2838 -16.9704 -16.9704 -16.9665 -16.9665 -16.8801 -16.8801 -16.8772 -16.8772 -14.5990 -14.5990 -14.5939 -14.5939 -14.4815 -14.4815 -14.4781 -14.4781 -14.3998 -14.3998 -14.3983 -14.3983 -14.2897 -14.2897 -14.2872 -14.2872 10.0211 10.0211 10.0216 10.0216 12.4890 12.4890 12.4892 12.4892 14.2802 14.2802 14.2969 14.2969 15.1504 15.1504 15.1751 15.1751 15.8688 15.8688 15.8942 15.8942 16.3370 16.3370 16.3419 16.3419 16.5964 16.5964 16.5998 16.5998 16.8683 16.8683 16.8849 16.8849 17.4590 17.4590 17.4651 17.4651 17.7659 17.7659 17.7693 17.7693 18.0972 18.0972 18.0974 18.0974 19.9557 19.9557 19.9630 19.9630 20.4326 20.4326 20.4329 20.4329 20.7404 20.7404 20.7657 20.7657 21.1168 21.1168 21.1366 21.1366 21.8368 21.8368 21.8680 21.8680 22.1601 22.1601 22.1698 22.1698 22.7614 22.7647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7923 ( 8516 PWs) bands (ev): -58.7425 -58.7425 -58.7425 -58.7425 -41.0637 -41.0637 -41.0637 -41.0637 -41.0265 -41.0265 -41.0265 -41.0265 -28.5367 -28.5367 -28.5364 -28.5364 -27.3748 -27.3748 -27.3745 -27.3745 -27.2830 -27.2830 -27.2830 -27.2830 -16.9916 -16.9916 -16.9899 -16.9899 -16.9066 -16.9066 -16.9053 -16.9053 -14.6295 -14.6295 -14.6269 -14.6269 -14.5403 -14.5403 -14.5386 -14.5386 -14.4208 -14.4208 -14.4207 -14.4207 -14.2847 -14.2847 -14.2840 -14.2840 10.2749 10.2749 10.2752 10.2752 12.6583 12.6583 12.6597 12.6597 14.1073 14.1073 14.1183 14.1183 15.2260 15.2260 15.2300 15.2300 15.9123 15.9123 15.9545 15.9545 16.2020 16.2020 16.2547 16.2547 16.5014 16.5014 16.5150 16.5150 16.8918 16.8918 16.9038 16.9038 17.4074 17.4074 17.4089 17.4089 17.5529 17.5529 17.5530 17.5530 18.2474 18.2474 18.2552 18.2552 20.2010 20.2010 20.2082 20.2082 20.4849 20.4849 20.4938 20.4938 21.0649 21.0649 21.0799 21.0799 21.3903 21.3903 21.4084 21.4084 22.1123 22.1123 22.1149 22.1149 22.2439 22.2439 22.2571 22.2571 23.1362 23.1362 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 0.7000 0.7000 0.5798 0.5798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 8484 PWs) bands (ev): -58.7426 -58.7426 -58.7426 -58.7426 -41.0817 -41.0817 -41.0817 -41.0817 -41.0549 -41.0549 -41.0549 -41.0549 -28.5243 -28.5243 -28.5243 -28.5243 -27.3504 -27.3504 -27.3504 -27.3504 -27.2853 -27.2853 -27.2853 -27.2853 -16.9105 -16.9105 -16.9105 -16.9105 -16.8539 -16.8539 -16.8539 -16.8539 -14.5300 -14.5300 -14.5300 -14.5300 -14.4391 -14.4391 -14.4391 -14.4391 -14.3095 -14.3095 -14.3095 -14.3095 -14.2747 -14.2747 -14.2747 -14.2747 9.5092 9.5092 9.5092 9.5092 11.8348 11.8348 11.8348 11.8348 13.9229 13.9229 13.9229 13.9229 15.8469 15.8469 15.8469 15.8469 16.0475 16.0475 16.0475 16.0475 16.3247 16.3247 16.3247 16.3247 16.9986 16.9986 16.9986 16.9986 17.6104 17.6104 17.6104 17.6104 17.6483 17.6483 17.6483 17.6483 18.0021 18.0021 18.0021 18.0021 18.5480 18.5480 18.5480 18.5480 19.5782 19.5782 19.5782 19.5782 19.7008 19.7008 19.7008 19.7008 20.4818 20.4818 20.4818 20.4818 20.6766 20.6766 20.6766 20.6766 21.5676 21.5676 21.5676 21.5676 22.4166 22.4166 22.4166 22.4166 22.7115 22.7115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2641 ( 8512 PWs) bands (ev): -58.7439 -58.7439 -58.7439 -58.7439 -41.0769 -41.0769 -41.0769 -41.0769 -41.0505 -41.0505 -41.0505 -41.0505 -28.5267 -28.5267 -28.5267 -28.5267 -27.3552 -27.3552 -27.3552 -27.3552 -27.2849 -27.2849 -27.2849 -27.2849 -16.9225 -16.9225 -16.9225 -16.9225 -16.8654 -16.8654 -16.8654 -16.8654 -14.5332 -14.5332 -14.5332 -14.5332 -14.4525 -14.4525 -14.4525 -14.4525 -14.3437 -14.3437 -14.3437 -14.3437 -14.2926 -14.2926 -14.2926 -14.2926 9.7032 9.7032 9.7032 9.7032 12.0530 12.0530 12.0530 12.0530 14.1136 14.1136 14.1136 14.1136 15.2208 15.2208 15.2208 15.2208 16.0775 16.0775 16.0775 16.0775 16.4166 16.4166 16.4166 16.4166 17.1749 17.1749 17.1749 17.1749 17.2793 17.2793 17.2793 17.2793 17.4673 17.4673 17.4673 17.4673 17.8912 17.8912 17.8912 17.8912 18.1547 18.1547 18.1547 18.1547 19.8983 19.8983 19.8983 19.8983 20.1084 20.1084 20.1084 20.1084 20.3577 20.3577 20.3577 20.3577 20.9700 20.9700 20.9700 20.9700 21.6613 21.6613 21.6613 21.6613 21.8285 21.8285 21.8285 21.8285 22.4728 22.4728 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 0.9995 0.9995 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 =-0.5000-0.5000 0.5282 ( 8500 PWs) bands (ev): -58.7423 -58.7423 -58.7423 -58.7423 -41.0662 -41.0662 -41.0662 -41.0662 -41.0407 -41.0407 -41.0407 -41.0407 -28.5321 -28.5321 -28.5321 -28.5321 -27.3660 -27.3660 -27.3660 -27.3660 -27.2838 -27.2838 -27.2838 -27.2838 -16.9515 -16.9515 -16.9515 -16.9515 -16.8932 -16.8932 -16.8932 -16.8932 -14.5569 -14.5569 -14.5569 -14.5569 -14.5036 -14.5036 -14.5036 -14.5036 -14.3996 -14.3996 -14.3996 -14.3996 -14.3080 -14.3080 -14.3080 -14.3080 10.0953 10.0953 10.0953 10.0953 12.4122 12.4122 12.4122 12.4122 14.4241 14.4241 14.4241 14.4241 14.6805 14.6805 14.6805 14.6805 16.2281 16.2281 16.2281 16.2281 16.5181 16.5181 16.5181 16.5181 16.7212 16.7212 16.7212 16.7212 16.9498 16.9498 16.9498 16.9498 17.3890 17.3890 17.3890 17.3890 17.5175 17.5175 17.5175 17.5175 17.8229 17.8229 17.8229 17.8229 20.3430 20.3430 20.3430 20.3430 20.5460 20.5460 20.5460 20.5460 20.8594 20.8594 20.8594 20.8594 21.2251 21.2251 21.2251 21.2251 21.4182 21.4182 21.4182 21.4182 22.1115 22.1115 22.1115 22.1115 22.4617 22.4617 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 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7923 ( 8500 PWs) bands (ev): -58.7417 -58.7417 -58.7417 -58.7417 -41.0575 -41.0575 -41.0575 -41.0575 -41.0328 -41.0328 -41.0328 -41.0328 -28.5366 -28.5366 -28.5366 -28.5366 -27.3747 -27.3747 -27.3747 -27.3747 -27.2829 -27.2829 -27.2829 -27.2829 -16.9765 -16.9765 -16.9765 -16.9765 -16.9177 -16.9177 -16.9177 -16.9177 -14.5964 -14.5964 -14.5964 -14.5964 -14.5555 -14.5555 -14.5555 -14.5555 -14.4198 -14.4198 -14.4198 -14.4198 -14.3055 -14.3055 -14.3055 -14.3055 10.3354 10.3354 10.3354 10.3354 12.5494 12.5494 12.5494 12.5494 14.1881 14.1881 14.1881 14.1881 15.2543 15.2543 15.2543 15.2543 15.8270 15.8270 15.8270 15.8270 16.4198 16.4198 16.4198 16.4198 16.4859 16.4859 16.4859 16.4859 17.2564 17.2564 17.2564 17.2564 17.3187 17.3187 17.3187 17.3187 17.4724 17.4724 17.4724 17.4724 17.6475 17.6475 17.6475 17.6475 20.3066 20.3066 20.3066 20.3066 20.4736 20.4736 20.4736 20.4736 21.2720 21.2720 21.2720 21.2720 21.5807 21.5807 21.5807 21.5807 22.3121 22.3121 22.3121 22.3121 22.4139 22.4139 22.4139 22.4139 22.6758 22.6758 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 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20.2125 ev ! total energy = -993.55080491 Ry Harris-Foulkes estimate = -993.55080491 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.49225075 Ry hartree contribution = 186.89336179 Ry xc contribution = -135.61290041 Ry ewald contribution = -794.33854330 Ry smearing contrib. (-TS) = -0.00047225 Ry convergence has been achieved in 12 iterations Writing output data file MnxBMox2.save init_run : 3.53s CPU 3.67s WALL ( 1 calls) electrons : 113.52s CPU 114.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 3.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.37s CPU 100.35s WALL ( 12 calls) sum_band : 13.08s CPU 13.25s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 1.02s CPU 1.04s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.36s WALL ( 600 calls) cegterg : 94.42s CPU 95.25s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.58s WALL ( 288 calls) addusdens : 0.36s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 53.23s CPU 53.83s WALL ( 1259 calls) s_psi : 4.94s CPU 4.88s WALL ( 1259 calls) g_psi : 0.13s CPU 0.16s WALL ( 947 calls) cdiaghg : 24.42s CPU 24.71s WALL ( 1235 calls) cegterg:over : 4.73s CPU 4.76s WALL ( 947 calls) cegterg:upda : 4.03s CPU 3.94s WALL ( 947 calls) cegterg:last : 1.51s CPU 1.54s WALL ( 288 calls) cdiaghg:chol : 1.51s CPU 1.50s WALL ( 1235 calls) cdiaghg:inve : 1.09s CPU 1.09s WALL ( 1235 calls) cdiaghg:para : 1.98s CPU 2.01s WALL ( 2470 calls) Called by h_psi: h_psi:vloc : 41.06s CPU 41.53s WALL ( 1259 calls) h_psi:vnl : 12.00s CPU 12.09s WALL ( 1259 calls) add_vuspsi : 6.25s CPU 6.33s WALL ( 1259 calls) General routines calbec : 7.97s CPU 8.03s WALL ( 1547 calls) fft : 0.09s CPU 0.11s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 46.74s CPU 47.35s WALL ( 410896 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 17.02s CPU 17.51s WALL ( 411383 calls) PWSCF : 2m 2.29s CPU 2m 5.13s WALL This run was terminated on: 13:20: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=