Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:54:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 6 2166 1074 162 Max 35 22 7 2175 1098 169 Sum 2489 1573 451 156191 78311 11935 bravais-lattice index = 14 lattice parameter (alat) = 8.5416 a.u. unit-cell volume = 1638.4033 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.541561 celldm(2)= 1.347345 celldm(3)= 1.951327 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 1.347345 0.000000 ) a(3) = ( 0.000000 0.000000 1.951327 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.742200 -0.000000 ) b(3) = ( 0.000000 0.000000 0.512472 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Cl 7.00 35.45300 Cl( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6736726 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9756637 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6736726 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9756637 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6736726 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9756637 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6736726 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9756637 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1708239), wk = 0.0277778 k( 3) = ( 0.0000000 0.1855501 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1855501 0.1708239), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3711002 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3711002 0.1708239), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1708239), wk = 0.0555556 k( 9) = ( 0.1666667 0.1855501 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1855501 0.1708239), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3711002 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3711002 0.1708239), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1708239), wk = 0.0555556 k( 15) = ( 0.3333333 0.1855501 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1855501 0.1708239), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3711002 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3711002 0.1708239), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1708239), wk = 0.0277778 k( 21) = ( -0.5000000 0.1855501 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1855501 0.1708239), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3711002 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3711002 0.1708239), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 156191 G-vectors FFT dimensions: ( 50, 72, 96) Smooth grid: 78311 G-vectors FFT dimensions: ( 40, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 298, 134) NL pseudopotentials 0.69 Mb ( 149, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2175) G-vector shells 0.01 Mb ( 1105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 298, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.24 Mb ( 304, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.99998, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 6.1 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 25.4 secs total energy = -720.48527246 Ry Harris-Foulkes estimate = -722.50410983 Ry estimated scf accuracy < 2.64491176 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.7 secs total energy = -720.73604810 Ry Harris-Foulkes estimate = -722.80553124 Ry estimated scf accuracy < 4.60637593 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs total energy = -721.69140971 Ry Harris-Foulkes estimate = -721.74099310 Ry estimated scf accuracy < 0.09919507 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-05, avg # of iterations = 4.1 total cpu time spent up to now is 77.0 secs total energy = -721.71311396 Ry Harris-Foulkes estimate = -721.73306178 Ry estimated scf accuracy < 0.04578897 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 91.6 secs total energy = -721.72203044 Ry Harris-Foulkes estimate = -721.72247265 Ry estimated scf accuracy < 0.00095850 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 4.6 total cpu time spent up to now is 110.2 secs total energy = -721.72229659 Ry Harris-Foulkes estimate = -721.72231360 Ry estimated scf accuracy < 0.00005350 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 123.6 secs total energy = -721.72230774 Ry Harris-Foulkes estimate = -721.72230760 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.0 total cpu time spent up to now is 138.6 secs total energy = -721.72230808 Ry Harris-Foulkes estimate = -721.72230810 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-11, avg # of iterations = 2.6 total cpu time spent up to now is 154.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9751 PWs) bands (ev): -24.6723 -24.6723 -24.6006 -24.6006 -24.5868 -24.5868 -24.5393 -24.5393 -21.8679 -21.8679 -21.8535 -21.8535 -21.8357 -21.8357 -21.8026 -21.8026 -21.7004 -21.7004 -21.6931 -21.6931 -21.6909 -21.6909 -21.6259 -21.6259 -14.2952 -14.2952 -14.2366 -14.2366 -14.0448 -14.0448 -14.0155 -14.0155 -7.1900 -7.1900 -6.9423 -6.9423 -6.9143 -6.9143 -6.9091 -6.9091 -6.8187 -6.8187 -6.7432 -6.7432 -6.6215 -6.6215 -6.5570 -6.5570 -5.3011 -5.3011 -5.1486 -5.1486 -5.0719 -5.0719 -4.7873 -4.7873 -3.9262 -3.9262 -3.7245 -3.7245 -3.5458 -3.5458 -3.3548 -3.3548 -2.8586 -2.8586 -2.8521 -2.8521 -2.7448 -2.7448 -2.7095 -2.7095 -2.5775 -2.5775 -2.5274 -2.5274 -2.4418 -2.4418 -2.3891 -2.3891 -2.3375 -2.3375 -2.2510 -2.2510 -1.9989 -1.9989 -1.9172 -1.9172 -1.7164 -1.7164 -1.6346 -1.6346 -1.4299 -1.4299 -1.4231 -1.4231 -1.3910 -1.3910 -1.3820 -1.3820 -1.3601 -1.3601 -1.3293 -1.3293 -0.0304 -0.0304 0.0383 0.0383 0.1259 0.1259 0.4382 0.4382 3.2499 3.2499 3.3063 3.3063 3.5125 3.5125 3.5217 3.5217 5.7903 5.7903 5.8641 5.8641 6.0929 6.0929 6.1666 6.1666 8.7478 8.7478 10.5073 10.5073 11.0699 11.0701 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 0.1708 ( 9790 PWs) bands (ev): -24.6606 -24.6606 -24.6307 -24.6307 -24.5628 -24.5628 -24.5450 -24.5450 -21.8553 -21.8553 -21.8491 -21.8491 -21.8401 -21.8401 -21.8242 -21.8242 -21.6986 -21.6986 -21.6950 -21.6950 -21.6694 -21.6694 -21.6384 -21.6384 -14.2808 -14.2808 -14.2516 -14.2516 -14.0374 -14.0374 -14.0227 -14.0227 -7.1370 -7.1370 -7.0155 -7.0155 -6.9196 -6.9196 -6.8870 -6.8870 -6.8038 -6.8038 -6.7678 -6.7678 -6.5998 -6.5998 -6.5692 -6.5692 -5.2790 -5.2790 -5.2011 -5.2011 -4.9893 -4.9893 -4.8492 -4.8492 -3.8889 -3.8889 -3.7959 -3.7959 -3.4806 -3.4806 -3.3934 -3.3934 -2.8557 -2.8557 -2.7931 -2.7931 -2.7631 -2.7631 -2.7007 -2.7007 -2.5563 -2.5563 -2.5271 -2.5271 -2.4050 -2.4050 -2.3884 -2.3884 -2.3488 -2.3488 -2.3155 -2.3155 -1.9901 -1.9901 -1.9468 -1.9468 -1.6921 -1.6921 -1.6519 -1.6519 -1.4630 -1.4630 -1.4542 -1.4542 -1.3872 -1.3872 -1.3849 -1.3849 -1.3217 -1.3217 -1.3079 -1.3079 -0.0329 -0.0329 -0.0134 -0.0134 0.2383 0.2383 0.3793 0.3793 3.3130 3.3130 3.3601 3.3601 3.4436 3.4436 3.4692 3.4692 5.8061 5.8061 5.8422 5.8422 6.1147 6.1147 6.1509 6.1509 9.0466 9.0466 9.8274 9.8274 11.3150 11.3151 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 0.1856-0.0000 ( 9784 PWs) bands (ev): -24.6502 -24.6502 -24.5950 -24.5950 -24.5851 -24.5851 -24.5558 -24.5558 -21.8805 -21.8805 -21.8683 -21.8683 -21.8530 -21.8530 -21.8339 -21.8339 -21.6860 -21.6860 -21.6808 -21.6808 -21.6755 -21.6755 -21.6325 -21.6325 -14.2149 -14.2149 -14.1612 -14.1612 -14.0356 -14.0356 -14.0018 -14.0018 -7.2111 -7.2111 -7.0803 -7.0803 -6.9664 -6.9664 -6.9532 -6.9532 -6.9027 -6.9027 -6.8890 -6.8890 -6.8086 -6.8086 -6.7403 -6.7403 -5.2359 -5.2359 -5.1040 -5.1040 -5.0627 -5.0627 -4.8463 -4.8463 -3.9113 -3.9113 -3.7122 -3.7122 -3.5979 -3.5979 -3.5237 -3.5237 -2.7766 -2.7766 -2.7007 -2.7007 -2.6807 -2.6807 -2.6149 -2.6149 -2.4710 -2.4710 -2.4192 -2.4192 -2.4134 -2.4134 -2.3817 -2.3817 -2.1183 -2.1183 -2.1024 -2.1024 -2.0899 -2.0899 -1.9373 -1.9373 -1.5316 -1.5316 -1.5101 -1.5101 -1.4722 -1.4722 -1.4452 -1.4452 -1.4170 -1.4170 -1.3978 -1.3978 -1.2985 -1.2985 -1.2057 -1.2057 0.0918 0.0918 0.1077 0.1077 0.1762 0.1762 0.4189 0.4189 3.2800 3.2800 3.2838 3.2838 3.5333 3.5333 3.5449 3.5449 5.4777 5.4777 5.6249 5.6249 5.7593 5.7593 5.7686 5.7686 9.0614 9.0614 10.5671 10.5671 10.6846 10.6846 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 0.1856 0.1708 ( 9807 PWs) bands (ev): -24.6408 -24.6408 -24.6174 -24.6174 -24.5692 -24.5692 -24.5588 -24.5588 -21.8736 -21.8736 -21.8673 -21.8673 -21.8536 -21.8536 -21.8446 -21.8446 -21.6845 -21.6845 -21.6787 -21.6787 -21.6657 -21.6657 -21.6425 -21.6425 -14.2017 -14.2017 -14.1749 -14.1749 -14.0271 -14.0271 -14.0103 -14.0103 -7.1619 -7.1619 -7.0515 -7.0515 -7.0478 -7.0478 -6.9857 -6.9857 -6.8902 -6.8902 -6.8784 -6.8784 -6.7864 -6.7864 -6.7517 -6.7517 -5.2136 -5.2136 -5.1468 -5.1468 -5.0032 -5.0032 -4.8963 -4.8963 -3.8733 -3.8733 -3.7813 -3.7813 -3.5591 -3.5591 -3.5294 -3.5294 -2.7602 -2.7602 -2.7219 -2.7219 -2.6088 -2.6088 -2.5982 -2.5982 -2.5244 -2.5244 -2.4497 -2.4497 -2.3835 -2.3835 -2.3551 -2.3551 -2.1296 -2.1296 -2.1075 -2.1075 -2.0733 -2.0733 -1.9854 -1.9854 -1.5511 -1.5511 -1.5392 -1.5392 -1.4584 -1.4584 -1.4353 -1.4353 -1.4088 -1.4088 -1.3903 -1.3903 -1.2692 -1.2692 -1.2226 -1.2226 0.0799 0.0799 0.0821 0.0821 0.2581 0.2581 0.3700 0.3700 3.3369 3.3369 3.3508 3.3508 3.4646 3.4646 3.4804 3.4804 5.5153 5.5153 5.5875 5.5875 5.7689 5.7689 5.7740 5.7740 9.3341 9.3341 10.0567 10.0567 10.8003 10.8003 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 = 0.0000-0.3711 0.0000 ( 9818 PWs) bands (ev): -24.6003 -24.6003 -24.6003 -24.6003 -24.5863 -24.5863 -24.5863 -24.5863 -21.8808 -21.8808 -21.8808 -21.8808 -21.8710 -21.8710 -21.8710 -21.8710 -21.6742 -21.6742 -21.6742 -21.6742 -21.6495 -21.6495 -21.6495 -21.6495 -14.0797 -14.0797 -14.0797 -14.0797 -14.0362 -14.0362 -14.0362 -14.0362 -7.2573 -7.2573 -7.2573 -7.2573 -7.1310 -7.1310 -7.1310 -7.1310 -6.8978 -6.8978 -6.8978 -6.8978 -6.8769 -6.8769 -6.8769 -6.8769 -5.1247 -5.1247 -5.1247 -5.1247 -4.9841 -4.9841 -4.9841 -4.9841 -3.7738 -3.7738 -3.7738 -3.7738 -3.6591 -3.6591 -3.6591 -3.6591 -2.6727 -2.6727 -2.6727 -2.6727 -2.6235 -2.6235 -2.6235 -2.6235 -2.5094 -2.5094 -2.5094 -2.5094 -2.2864 -2.2864 -2.2864 -2.2864 -1.9063 -1.9063 -1.9063 -1.9063 -1.8736 -1.8736 -1.8736 -1.8736 -1.6243 -1.6243 -1.6243 -1.6243 -1.5960 -1.5960 -1.5960 -1.5960 -1.1531 -1.1531 -1.1531 -1.1531 -1.1378 -1.1378 -1.1378 -1.1378 0.1983 0.1983 0.1983 0.1983 0.3050 0.3050 0.3050 0.3050 3.2872 3.2872 3.2872 3.2872 3.5711 3.5711 3.5711 3.5711 5.2668 5.2668 5.2668 5.2668 5.3993 5.3993 5.3993 5.3993 9.7535 9.7535 9.7535 9.7535 11.1049 11.1049 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 = 0.0000-0.3711 0.1708 ( 9808 PWs) bands (ev): -24.5968 -24.5968 -24.5968 -24.5968 -24.5898 -24.5898 -24.5898 -24.5898 -21.8786 -21.8786 -21.8786 -21.8786 -21.8736 -21.8736 -21.8736 -21.8736 -21.6678 -21.6678 -21.6678 -21.6678 -21.6555 -21.6555 -21.6555 -21.6555 -14.0689 -14.0689 -14.0689 -14.0689 -14.0471 -14.0471 -14.0471 -14.0471 -7.2255 -7.2255 -7.2255 -7.2255 -7.1612 -7.1612 -7.1612 -7.1612 -6.8962 -6.8962 -6.8962 -6.8962 -6.8808 -6.8808 -6.8808 -6.8808 -5.0925 -5.0925 -5.0925 -5.0925 -5.0224 -5.0224 -5.0224 -5.0224 -3.7443 -3.7443 -3.7443 -3.7443 -3.6868 -3.6868 -3.6868 -3.6868 -2.6748 -2.6748 -2.6748 -2.6748 -2.6581 -2.6581 -2.6581 -2.6581 -2.4141 -2.4141 -2.4141 -2.4141 -2.3069 -2.3069 -2.3069 -2.3069 -1.9291 -1.9291 -1.9291 -1.9291 -1.9046 -1.9046 -1.9046 -1.9046 -1.6063 -1.6063 -1.6063 -1.6063 -1.5897 -1.5897 -1.5897 -1.5897 -1.1532 -1.1532 -1.1532 -1.1532 -1.1398 -1.1398 -1.1398 -1.1398 0.2231 0.2231 0.2231 0.2231 0.2764 0.2764 0.2764 0.2764 3.3542 3.3542 3.3542 3.3542 3.4957 3.4957 3.4957 3.4957 5.3071 5.3071 5.3071 5.3071 5.3732 5.3732 5.3732 5.3732 9.9954 9.9954 9.9954 9.9954 10.6292 10.6292 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 = 0.1667-0.0000-0.0000 ( 9767 PWs) bands (ev): -24.6607 -24.6607 -24.5972 -24.5972 -24.5850 -24.5850 -24.5452 -24.5452 -21.8554 -21.8554 -21.8542 -21.8542 -21.8202 -21.8202 -21.7912 -21.7912 -21.7270 -21.7270 -21.7020 -21.7020 -21.6915 -21.6915 -21.6382 -21.6382 -14.3046 -14.3046 -14.2143 -14.2143 -14.0969 -14.0969 -14.0148 -14.0148 -7.1558 -7.1558 -6.9610 -6.9610 -6.8808 -6.8808 -6.8782 -6.8782 -6.8037 -6.8037 -6.7286 -6.7286 -6.6326 -6.6326 -6.5678 -6.5678 -5.3604 -5.3604 -5.2519 -5.2519 -5.0160 -5.0160 -4.8441 -4.8441 -3.9575 -3.9575 -3.7515 -3.7515 -3.5222 -3.5222 -3.3897 -3.3897 -2.9191 -2.9191 -2.8703 -2.8703 -2.7390 -2.7390 -2.6796 -2.6796 -2.4836 -2.4836 -2.4600 -2.4600 -2.4202 -2.4202 -2.3622 -2.3622 -2.3379 -2.3379 -2.2399 -2.2399 -1.9906 -1.9906 -1.9359 -1.9359 -1.6889 -1.6889 -1.6539 -1.6539 -1.4941 -1.4941 -1.4179 -1.4179 -1.3935 -1.3935 -1.3757 -1.3757 -1.3396 -1.3396 -1.2838 -1.2838 0.0050 0.0050 0.0733 0.0733 0.1559 0.1559 0.4440 0.4440 3.2474 3.2474 3.2633 3.2633 3.4977 3.4977 3.5020 3.5020 5.7994 5.7994 5.8951 5.8951 6.0679 6.0679 6.1496 6.1496 9.0168 9.0168 10.6250 10.6250 11.2767 11.2767 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 = 0.1667-0.0000 0.1708 ( 9776 PWs) bands (ev): -24.6502 -24.6502 -24.6236 -24.6236 -24.5646 -24.5646 -24.5498 -24.5498 -21.8471 -21.8471 -21.8433 -21.8433 -21.8304 -21.8304 -21.8132 -21.8132 -21.7164 -21.7164 -21.6991 -21.6991 -21.6800 -21.6800 -21.6501 -21.6501 -14.2863 -14.2863 -14.2433 -14.2433 -14.0701 -14.0701 -14.0312 -14.0312 -7.1059 -7.1059 -6.9994 -6.9994 -6.9035 -6.9035 -6.8716 -6.8716 -6.7894 -6.7894 -6.7540 -6.7540 -6.6099 -6.6099 -6.5796 -6.5796 -5.3338 -5.3338 -5.2677 -5.2677 -4.9870 -4.9870 -4.8906 -4.8906 -3.9190 -3.9190 -3.8229 -3.8229 -3.4672 -3.4672 -3.4077 -3.4077 -2.8883 -2.8883 -2.8347 -2.8347 -2.7518 -2.7518 -2.6863 -2.6863 -2.4868 -2.4868 -2.4683 -2.4683 -2.4066 -2.4066 -2.3606 -2.3606 -2.3474 -2.3474 -2.2835 -2.2835 -1.9850 -1.9850 -1.9540 -1.9540 -1.6785 -1.6785 -1.6616 -1.6616 -1.4589 -1.4589 -1.4065 -1.4065 -1.3875 -1.3875 -1.3760 -1.3760 -1.3552 -1.3552 -1.3007 -1.3007 0.0043 0.0043 0.0345 0.0345 0.2496 0.2496 0.3846 0.3846 3.3053 3.3053 3.3185 3.3185 3.4398 3.4398 3.4478 3.4478 5.8190 5.8190 5.8652 5.8652 6.0942 6.0942 6.1334 6.1334 9.2947 9.2947 10.0242 10.0242 11.4012 11.4012 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 = 0.1667 0.1856-0.0000 ( 9785 PWs) bands (ev): -24.6410 -24.6410 -24.5918 -24.5918 -24.5831 -24.5831 -24.5589 -24.5589 -21.8722 -21.8722 -21.8691 -21.8691 -21.8391 -21.8391 -21.8252 -21.8252 -21.7049 -21.7049 -21.6922 -21.6922 -21.6760 -21.6760 -21.6420 -21.6420 -14.2226 -14.2226 -14.1494 -14.1494 -14.0718 -14.0718 -14.0077 -14.0077 -7.1861 -7.1861 -7.0674 -7.0674 -6.9738 -6.9738 -6.9337 -6.9337 -6.8832 -6.8832 -6.8641 -6.8641 -6.8034 -6.8034 -6.7518 -6.7518 -5.2893 -5.2893 -5.1935 -5.1935 -5.0385 -5.0385 -4.9044 -4.9044 -3.9322 -3.9322 -3.7482 -3.7482 -3.5888 -3.5888 -3.5289 -3.5289 -2.8061 -2.8061 -2.6952 -2.6952 -2.6608 -2.6608 -2.5946 -2.5946 -2.4865 -2.4865 -2.4143 -2.4143 -2.3597 -2.3597 -2.3114 -2.3114 -2.1088 -2.1088 -2.0908 -2.0908 -2.0596 -2.0596 -1.9628 -1.9628 -1.5897 -1.5897 -1.4790 -1.4790 -1.4528 -1.4528 -1.4342 -1.4342 -1.4083 -1.4083 -1.3644 -1.3644 -1.2858 -1.2858 -1.2262 -1.2262 0.1164 0.1164 0.1403 0.1403 0.2102 0.2102 0.4297 0.4297 3.2414 3.2414 3.2723 3.2723 3.5142 3.5142 3.5202 3.5202 5.5149 5.5149 5.6293 5.6293 5.7331 5.7331 5.7767 5.7767 9.3070 9.3070 10.7520 10.7520 10.8263 10.8263 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 = 0.1667 0.1856 0.1708 ( 9793 PWs) bands (ev): -24.6325 -24.6325 -24.6115 -24.6115 -24.5697 -24.5697 -24.5612 -24.5612 -21.8653 -21.8653 -21.8638 -21.8638 -21.8449 -21.8449 -21.8372 -21.8372 -21.6978 -21.6978 -21.6839 -21.6839 -21.6755 -21.6755 -21.6521 -21.6521 -14.2073 -14.2073 -14.1724 -14.1724 -14.0513 -14.0513 -14.0209 -14.0209 -7.1393 -7.1393 -7.0473 -7.0473 -7.0232 -7.0232 -6.9752 -6.9752 -6.8736 -6.8736 -6.8611 -6.8611 -6.7868 -6.7868 -6.7599 -6.7599 -5.2669 -5.2669 -5.2095 -5.2095 -5.0161 -5.0161 -4.9405 -4.9405 -3.8951 -3.8951 -3.8076 -3.8076 -3.5601 -3.5601 -3.5346 -3.5346 -2.7738 -2.7738 -2.7057 -2.7057 -2.6322 -2.6322 -2.5662 -2.5662 -2.4926 -2.4926 -2.4409 -2.4409 -2.3668 -2.3668 -2.3359 -2.3359 -2.1099 -2.1099 -2.0936 -2.0936 -2.0468 -2.0468 -1.9924 -1.9924 -1.5487 -1.5487 -1.4805 -1.4805 -1.4612 -1.4612 -1.4351 -1.4351 -1.4137 -1.4137 -1.3808 -1.3808 -1.2663 -1.2663 -1.2373 -1.2373 0.1069 0.1069 0.1274 0.1274 0.2746 0.2746 0.3810 0.3810 3.3065 3.3065 3.3331 3.3331 3.4458 3.4458 3.4618 3.4618 5.5408 5.5408 5.5959 5.5959 5.7527 5.7527 5.7725 5.7725 9.5651 9.5651 10.2484 10.2484 10.9898 10.9898 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 = 0.1667-0.3711 0.0000 ( 9810 PWs) bands (ev): -24.5970 -24.5970 -24.5970 -24.5970 -24.5837 -24.5837 -24.5837 -24.5837 -21.8819 -21.8819 -21.8819 -21.8819 -21.8571 -21.8571 -21.8571 -21.8571 -21.6875 -21.6875 -21.6875 -21.6875 -21.6543 -21.6543 -21.6543 -21.6543 -14.0891 -14.0891 -14.0891 -14.0891 -14.0454 -14.0454 -14.0454 -14.0454 -7.2515 -7.2515 -7.2495 -7.2495 -7.1183 -7.1183 -7.1177 -7.1177 -6.8943 -6.8943 -6.8917 -6.8917 -6.8582 -6.8582 -6.8558 -6.8558 -5.1699 -5.1699 -5.1692 -5.1692 -5.0353 -5.0353 -5.0327 -5.0327 -3.7763 -3.7763 -3.7734 -3.7734 -3.6836 -3.6836 -3.6827 -3.6827 -2.6655 -2.6655 -2.6618 -2.6618 -2.5791 -2.5791 -2.5778 -2.5778 -2.5217 -2.5217 -2.5186 -2.5186 -2.2788 -2.2788 -2.2682 -2.2682 -1.9379 -1.9379 -1.9254 -1.9254 -1.8518 -1.8518 -1.8512 -1.8512 -1.6045 -1.6045 -1.5947 -1.5947 -1.5709 -1.5709 -1.5678 -1.5678 -1.1537 -1.1537 -1.1498 -1.1498 -1.1380 -1.1380 -1.1337 -1.1337 0.2195 0.2195 0.2219 0.2219 0.3305 0.3305 0.3320 0.3320 3.2566 3.2566 3.2583 3.2583 3.5431 3.5431 3.5461 3.5461 5.3073 5.3073 5.3079 5.3079 5.3806 5.3806 5.3820 5.3820 9.9689 9.9689 9.9689 9.9689 11.2762 11.2766 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 = 0.1667-0.3711 0.1708 ( 9806 PWs) bands (ev): -24.5937 -24.5937 -24.5937 -24.5937 -24.5870 -24.5870 -24.5870 -24.5870 -21.8764 -21.8764 -21.8764 -21.8764 -21.8641 -21.8641 -21.8641 -21.8641 -21.6784 -21.6784 -21.6784 -21.6784 -21.6619 -21.6619 -21.6619 -21.6619 -14.0783 -14.0783 -14.0783 -14.0783 -14.0564 -14.0564 -14.0564 -14.0564 -7.2184 -7.2184 -7.2170 -7.2170 -7.1515 -7.1515 -7.1500 -7.1500 -6.8873 -6.8873 -6.8842 -6.8842 -6.8664 -6.8664 -6.8639 -6.8639 -5.1389 -5.1389 -5.1377 -5.1377 -5.0718 -5.0718 -5.0697 -5.0697 -3.7514 -3.7514 -3.7494 -3.7494 -3.7042 -3.7042 -3.7042 -3.7042 -2.6563 -2.6563 -2.6532 -2.6532 -2.6156 -2.6156 -2.6124 -2.6124 -2.4420 -2.4420 -2.4393 -2.4393 -2.3232 -2.3232 -2.3160 -2.3160 -1.9229 -1.9229 -1.9168 -1.9168 -1.8731 -1.8731 -1.8671 -1.8671 -1.5965 -1.5965 -1.5888 -1.5888 -1.5721 -1.5721 -1.5717 -1.5717 -1.1526 -1.1526 -1.1487 -1.1487 -1.1404 -1.1404 -1.1358 -1.1358 0.2454 0.2454 0.2475 0.2475 0.3008 0.3008 0.3025 0.3025 3.3271 3.3271 3.3290 3.3290 3.4701 3.4701 3.4729 3.4729 5.3292 5.3292 5.3301 5.3301 5.3663 5.3663 5.3681 5.3681 10.2019 10.2019 10.2021 10.2021 10.8153 10.8158 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 = 0.3333-0.0000-0.0000 ( 9761 PWs) bands (ev): -24.6310 -24.6310 -24.5899 -24.5899 -24.5820 -24.5820 -24.5633 -24.5633 -21.8430 -21.8430 -21.8213 -21.8213 -21.7875 -21.7875 -21.7710 -21.7710 -21.7598 -21.7598 -21.7327 -21.7327 -21.7119 -21.7119 -21.6715 -21.6715 -14.3022 -14.3022 -14.1855 -14.1855 -14.1682 -14.1682 -14.0510 -14.0510 -7.0771 -7.0771 -6.9748 -6.9748 -6.8295 -6.8295 -6.8241 -6.8241 -6.7637 -6.7637 -6.6903 -6.6903 -6.6649 -6.6649 -6.5979 -6.5979 -5.4639 -5.4639 -5.3929 -5.3929 -5.0008 -5.0008 -4.9503 -4.9503 -3.9894 -3.9894 -3.8456 -3.8456 -3.4803 -3.4803 -3.4280 -3.4280 -2.9528 -2.9528 -2.9033 -2.9033 -2.6999 -2.6999 -2.6457 -2.6457 -2.4091 -2.4091 -2.3935 -2.3935 -2.3717 -2.3717 -2.3583 -2.3583 -2.2671 -2.2671 -2.2235 -2.2235 -1.9836 -1.9836 -1.9716 -1.9716 -1.6604 -1.6604 -1.6073 -1.6073 -1.4847 -1.4847 -1.4643 -1.4643 -1.3832 -1.3832 -1.3645 -1.3645 -1.3038 -1.3038 -1.2864 -1.2864 0.0826 0.0826 0.1344 0.1344 0.2478 0.2478 0.4353 0.4353 3.1998 3.1998 3.2324 3.2324 3.4569 3.4569 3.4678 3.4678 5.8415 5.8415 5.9619 5.9619 6.0014 6.0014 6.1029 6.1029 9.7089 9.7089 10.9092 10.9092 11.3057 11.3057 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 = 0.3333-0.0000 0.1708 ( 9787 PWs) bands (ev): -24.6238 -24.6238 -24.6061 -24.6061 -24.5715 -24.5715 -24.5650 -24.5650 -21.8347 -21.8347 -21.8124 -21.8124 -21.8114 -21.8114 -21.7855 -21.7855 -21.7455 -21.7455 -21.7211 -21.7211 -21.7070 -21.7070 -21.6811 -21.6811 -14.2842 -14.2842 -14.2376 -14.2376 -14.1161 -14.1161 -14.0693 -14.0693 -7.0391 -7.0391 -6.9795 -6.9795 -6.8551 -6.8551 -6.8386 -6.8386 -6.7522 -6.7522 -6.7213 -6.7213 -6.6358 -6.6358 -6.6081 -6.6081 -5.4307 -5.4307 -5.3862 -5.3862 -5.0167 -5.0167 -4.9789 -4.9789 -3.9559 -3.9559 -3.8841 -3.8841 -3.4655 -3.4655 -3.4367 -3.4367 -2.9113 -2.9113 -2.8734 -2.8734 -2.7231 -2.7231 -2.6761 -2.6761 -2.4088 -2.4088 -2.3966 -2.3966 -2.3893 -2.3893 -2.3769 -2.3769 -2.2535 -2.2535 -2.2306 -2.2306 -1.9761 -1.9761 -1.9552 -1.9552 -1.6504 -1.6504 -1.6235 -1.6235 -1.4580 -1.4580 -1.4358 -1.4358 -1.3996 -1.3996 -1.3653 -1.3653 -1.3304 -1.3304 -1.2879 -1.2879 0.0971 0.0971 0.1421 0.1421 0.2719 0.2719 0.3787 0.3787 3.2565 3.2565 3.2787 3.2787 3.4099 3.4099 3.4212 3.4212 5.8613 5.8613 5.9124 5.9124 6.0460 6.0460 6.0876 6.0876 9.9367 9.9367 10.5263 10.5263 11.3241 11.3241 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 = 0.3333 0.1856-0.0000 ( 9808 PWs) bands (ev): -24.6177 -24.6177 -24.5852 -24.5852 -24.5795 -24.5795 -24.5696 -24.5696 -21.8589 -21.8589 -21.8497 -21.8497 -21.8170 -21.8170 -21.8142 -21.8142 -21.7235 -21.7235 -21.7156 -21.7156 -21.6935 -21.6935 -21.6687 -21.6687 -14.2246 -14.2246 -14.1397 -14.1397 -14.1228 -14.1228 -14.0398 -14.0398 -7.1264 -7.1264 -7.0445 -7.0445 -6.9704 -6.9704 -6.8962 -6.8962 -6.8393 -6.8393 -6.8269 -6.8269 -6.8126 -6.8126 -6.7633 -6.7633 -5.3851 -5.3851 -5.3262 -5.3262 -5.0554 -5.0554 -5.0137 -5.0137 -3.9500 -3.9500 -3.8297 -3.8297 -3.5776 -3.5776 -3.5481 -3.5481 -2.8295 -2.8295 -2.7136 -2.7136 -2.5898 -2.5898 -2.5832 -2.5832 -2.4317 -2.4317 -2.4050 -2.4050 -2.3175 -2.3175 -2.2673 -2.2673 -2.0736 -2.0736 -2.0588 -2.0588 -2.0184 -2.0184 -1.9892 -1.9892 -1.5681 -1.5681 -1.4506 -1.4506 -1.4260 -1.4260 -1.4178 -1.4178 -1.3807 -1.3807 -1.3373 -1.3373 -1.2856 -1.2856 -1.2710 -1.2710 0.1725 0.1725 0.2005 0.2005 0.3014 0.3014 0.4387 0.4387 3.1914 3.1914 3.2443 3.2443 3.4663 3.4663 3.4726 3.4726 5.5757 5.5757 5.6604 5.6604 5.6766 5.6766 5.7679 5.7679 9.9504 9.9504 11.1126 11.1126 11.1484 11.1484 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 = 0.3333 0.1856 0.1708 ( 9770 PWs) bands (ev): -24.6117 -24.6117 -24.5974 -24.5974 -24.5729 -24.5729 -24.5699 -24.5699 -21.8522 -21.8522 -21.8444 -21.8444 -21.8285 -21.8285 -21.8216 -21.8216 -21.7170 -21.7170 -21.7029 -21.7029 -21.6971 -21.6971 -21.6772 -21.6772 -14.2101 -14.2101 -14.1747 -14.1747 -14.0885 -14.0885 -14.0540 -14.0540 -7.0881 -7.0881 -7.0338 -7.0338 -6.9764 -6.9764 -6.9368 -6.9368 -6.8463 -6.8463 -6.8323 -6.8323 -6.7969 -6.7969 -6.7762 -6.7762 -5.3588 -5.3588 -5.3197 -5.3197 -5.0653 -5.0653 -5.0337 -5.0337 -3.9250 -3.9250 -3.8658 -3.8658 -3.5644 -3.5644 -3.5507 -3.5507 -2.7971 -2.7971 -2.7166 -2.7166 -2.6200 -2.6200 -2.5602 -2.5602 -2.4349 -2.4349 -2.4218 -2.4218 -2.3192 -2.3192 -2.2845 -2.2845 -2.0671 -2.0671 -2.0469 -2.0469 -2.0117 -2.0117 -1.9936 -1.9936 -1.5338 -1.5338 -1.4629 -1.4629 -1.4254 -1.4254 -1.4156 -1.4156 -1.3920 -1.3920 -1.3583 -1.3583 -1.2783 -1.2783 -1.2686 -1.2686 0.1831 0.1831 0.2183 0.2183 0.3102 0.3102 0.3927 0.3927 3.2578 3.2578 3.2975 3.2975 3.4052 3.4052 3.4232 3.4232 5.5885 5.5885 5.6221 5.6221 5.7165 5.7165 5.7533 5.7533 10.1692 10.1692 10.7379 10.7379 11.3316 11.3316 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 = 0.3333-0.3711 0.0000 ( 9766 PWs) bands (ev): -24.5903 -24.5903 -24.5903 -24.5903 -24.5785 -24.5785 -24.5785 -24.5785 -21.8713 -21.8713 -21.8712 -21.8712 -21.8407 -21.8407 -21.8407 -21.8407 -21.7061 -21.7061 -21.7061 -21.7061 -21.6734 -21.6734 -21.6734 -21.6734 -14.1078 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 9760 PWs) bands (ev): -24.5960 -24.5960 -24.5960 -24.5960 -24.5816 -24.5816 -24.5816 -24.5816 -21.8139 -21.8139 -21.8139 -21.8139 -21.7762 -21.7762 -21.7762 -21.7762 -21.7480 -21.7480 -21.7480 -21.7480 -21.7161 -21.7161 -21.7161 -21.7161 -14.2625 -14.2625 -14.2625 -14.2625 -14.1099 -14.1099 -14.1099 -14.1099 -7.0066 -7.0066 -7.0066 -7.0066 -6.8006 -6.8006 -6.8006 -6.8006 -6.7126 -6.7126 -6.7126 -6.7126 -6.6419 -6.6419 -6.6419 -6.6419 -5.4857 -5.4857 -5.4857 -5.4857 -5.0047 -5.0047 -5.0047 -5.0047 -3.9510 -3.9510 -3.9510 -3.9510 -3.4477 -3.4477 -3.4477 -3.4477 -2.9360 -2.9360 -2.9360 -2.9360 -2.6568 -2.6568 -2.6568 -2.6568 -2.3850 -2.3850 -2.3850 -2.3850 -2.3538 -2.3538 -2.3538 -2.3538 -2.2259 -2.2259 -2.2259 -2.2259 -1.9862 -1.9862 -1.9862 -1.9862 -1.6108 -1.6108 -1.6108 -1.6108 -1.4390 -1.4390 -1.4390 -1.4390 -1.3786 -1.3786 -1.3786 -1.3786 -1.3121 -1.3121 -1.3121 -1.3121 0.1422 0.1422 0.1422 0.1422 0.3656 0.3656 0.3656 0.3656 3.1990 3.1990 3.1990 3.1990 3.4429 3.4429 3.4429 3.4429 5.9163 5.9163 5.9163 5.9163 6.0363 6.0363 6.0363 6.0363 10.5552 10.5552 10.5552 10.5552 11.3885 11.3885 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 0.0000 0.1708 ( 9756 PWs) bands (ev): -24.5942 -24.5942 -24.5942 -24.5942 -24.5835 -24.5835 -24.5835 -24.5835 -21.8138 -21.8138 -21.8138 -21.8138 -21.7762 -21.7762 -21.7762 -21.7762 -21.7481 -21.7481 -21.7481 -21.7481 -21.7161 -21.7161 -21.7161 -21.7161 -14.2607 -14.2607 -14.2607 -14.2607 -14.1119 -14.1119 -14.1119 -14.1119 -6.9890 -6.9890 -6.9890 -6.9890 -6.8221 -6.8221 -6.8221 -6.8221 -6.7124 -6.7124 -6.7124 -6.7124 -6.6423 -6.6423 -6.6423 -6.6423 -5.4593 -5.4593 -5.4593 -5.4593 -5.0335 -5.0335 -5.0335 -5.0335 -3.9421 -3.9421 -3.9421 -3.9421 -3.4623 -3.4623 -3.4623 -3.4623 -2.9004 -2.9004 -2.9004 -2.9004 -2.6895 -2.6895 -2.6895 -2.6895 -2.3892 -2.3892 -2.3892 -2.3892 -2.3596 -2.3596 -2.3596 -2.3596 -2.2155 -2.2155 -2.2155 -2.2155 -1.9620 -1.9620 -1.9620 -1.9620 -1.5985 -1.5985 -1.5985 -1.5985 -1.4540 -1.4540 -1.4540 -1.4540 -1.4217 -1.4217 -1.4217 -1.4217 -1.2804 -1.2804 -1.2804 -1.2804 0.1785 0.1785 0.1785 0.1785 0.3239 0.3239 0.3239 0.3239 3.2472 3.2472 3.2472 3.2472 3.4008 3.4008 3.4008 3.4008 5.9164 5.9164 5.9164 5.9164 6.0360 6.0360 6.0360 6.0360 10.7214 10.7214 10.7214 10.7214 11.1364 11.1364 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 0.1856 0.0000 ( 9784 PWs) bands (ev): -24.5916 -24.5916 -24.5916 -24.5916 -24.5787 -24.5787 -24.5787 -24.5787 -21.8387 -21.8387 -21.8384 -21.8384 -21.8157 -21.8157 -21.8153 -21.8153 -21.7185 -21.7185 -21.7184 -21.7184 -21.7032 -21.7032 -21.7030 -21.7030 -14.1979 -14.1979 -14.1979 -14.1979 -14.0843 -14.0843 -14.0843 -14.0843 -7.0688 -7.0688 -7.0660 -7.0660 -6.9217 -6.9217 -6.9172 -6.9172 -6.8286 -6.8286 -6.8235 -6.8235 -6.7822 -6.7822 -6.7748 -6.7748 -5.4117 -5.4117 -5.4088 -5.4088 -5.0708 -5.0708 -5.0679 -5.0679 -3.9139 -3.9139 -3.9130 -3.9130 -3.5677 -3.5677 -3.5663 -3.5663 -2.7822 -2.7822 -2.7800 -2.7800 -2.5584 -2.5584 -2.5579 -2.5579 -2.4101 -2.4101 -2.4036 -2.4036 -2.2927 -2.2927 -2.2862 -2.2862 -2.0478 -2.0478 -2.0437 -2.0437 -1.9994 -1.9994 -1.9980 -1.9980 -1.4739 -1.4739 -1.4730 -1.4730 -1.4042 -1.4042 -1.3953 -1.3953 -1.3769 -1.3769 -1.3678 -1.3678 -1.2909 -1.2909 -1.2883 -1.2883 0.2157 0.2157 0.2172 0.2172 0.3964 0.3964 0.3986 0.3986 3.2010 3.2010 3.2057 3.2057 3.4418 3.4418 3.4461 3.4461 5.6161 5.6161 5.6223 5.6223 5.7200 5.7200 5.7263 5.7263 10.7346 10.7346 10.7354 10.7354 11.5407 11.5434 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 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-1.4008 -1.4008 -1.4007 -1.4007 -1.3573 -1.3573 -1.3568 -1.3568 -1.2895 -1.2895 -1.2886 -1.2886 0.2468 0.2468 0.2481 0.2481 0.3613 0.3613 0.3629 0.3629 3.2572 3.2572 3.2613 3.2613 3.3916 3.3916 3.3955 3.3955 5.6240 5.6240 5.6275 5.6275 5.7139 5.7139 5.7175 5.7175 10.9025 10.9025 10.9031 10.9031 11.3178 11.3189 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 =-0.5000-0.3711 0.0000 ( 9764 PWs) bands (ev): -24.5870 -24.5870 -24.5870 -24.5870 -24.5759 -24.5759 -24.5759 -24.5759 -21.8580 -21.8580 -21.8580 -21.8580 -21.8410 -21.8410 -21.8410 -21.8410 -21.7015 -21.7015 -21.7015 -21.7015 -21.6964 -21.6964 -21.6964 -21.6964 -14.1171 -14.1171 -14.1171 -14.1171 -14.0731 -14.0731 -14.0731 -14.0731 -7.1851 -7.1851 -7.1851 -7.1851 -7.1321 -7.1321 -7.1321 -7.1321 -6.8724 -6.8724 -6.8724 -6.8724 -6.7879 -6.7879 -6.7879 -6.7879 -5.2923 -5.2923 -5.2923 -5.2923 -5.1958 -5.1958 -5.1958 -5.1958 -3.7674 -3.7674 -3.7674 -3.7674 -3.7541 -3.7541 -3.7541 -3.7541 -2.6499 -2.6499 -2.6499 -2.6499 -2.5224 -2.5224 -2.5224 -2.5224 -2.4600 -2.4600 -2.4600 -2.4600 -2.3181 -2.3181 -2.3181 -2.3181 -1.8855 -1.8855 -1.8855 -1.8855 -1.8047 -1.8047 -1.8047 -1.8047 -1.5694 -1.5694 -1.5694 -1.5694 -1.4923 -1.4923 -1.4923 -1.4923 -1.1644 -1.1644 -1.1644 -1.1644 -1.1135 -1.1135 -1.1135 -1.1135 0.2962 0.2962 0.2962 0.2962 0.4181 0.4181 0.4181 0.4181 3.2095 3.2095 3.2095 3.2095 3.4466 3.4466 3.4466 3.4466 5.3151 5.3151 5.3151 5.3151 5.4059 5.4059 5.4059 5.4059 11.0005 11.0005 11.0005 11.0005 11.7022 11.7023 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 =-0.5000-0.3711 0.1708 ( 9772 PWs) bands (ev): -24.5842 -24.5842 -24.5842 -24.5842 -24.5787 -24.5787 -24.5787 -24.5787 -21.8539 -21.8539 -21.8539 -21.8539 -21.8454 -21.8454 -21.8454 -21.8454 -21.7001 -21.7001 -21.7001 -21.7001 -21.6975 -21.6975 -21.6975 -21.6975 -14.1062 -14.1062 -14.1062 -14.1062 -14.0842 -14.0842 -14.0842 -14.0842 -7.1648 -7.1648 -7.1648 -7.1648 -7.1378 -7.1378 -7.1378 -7.1378 -6.8622 -6.8622 -6.8622 -6.8622 -6.8196 -6.8196 -6.8196 -6.8196 -5.2620 -5.2620 -5.2620 -5.2620 -5.2139 -5.2139 -5.2139 -5.2139 -3.7695 -3.7695 -3.7695 -3.7695 -3.7625 -3.7625 -3.7625 -3.7625 -2.6244 -2.6244 -2.6244 -2.6244 -2.5608 -2.5608 -2.5608 -2.5608 -2.4181 -2.4181 -2.4181 -2.4181 -2.3484 -2.3484 -2.3484 -2.3484 -1.8640 -1.8640 -1.8640 -1.8640 -1.8205 -1.8205 -1.8205 -1.8205 -1.5516 -1.5516 -1.5516 -1.5516 -1.5130 -1.5130 -1.5130 -1.5130 -1.1501 -1.1501 -1.1501 -1.1501 -1.1239 -1.1239 -1.1239 -1.1239 0.3250 0.3250 0.3250 0.3250 0.3859 0.3859 0.3859 0.3859 3.2713 3.2713 3.2713 3.2713 3.3901 3.3901 3.3901 3.3901 5.3364 5.3364 5.3364 5.3364 5.3826 5.3826 5.3826 5.3826 11.1853 11.1853 11.1853 11.1853 11.6074 11.6074 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 2.6222 ev ! total energy = -721.72230809 Ry Harris-Foulkes estimate = -721.72230809 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -392.19039425 Ry hartree contribution = 250.86217592 Ry xc contribution = -157.27841962 Ry ewald contribution = -423.11567014 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ClF3.save init_run : 4.30s CPU 4.45s WALL ( 1 calls) electrons : 146.79s CPU 148.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.11s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 129.64s CPU 130.91s WALL ( 9 calls) sum_band : 16.36s CPU 16.58s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.69s CPU 0.71s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 456 calls) cegterg : 127.62s CPU 128.76s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.44s WALL ( 216 calls) addusdens : 0.34s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 81.01s CPU 82.07s WALL ( 916 calls) s_psi : 6.18s CPU 6.15s WALL ( 916 calls) g_psi : 0.08s CPU 0.09s WALL ( 676 calls) cdiaghg : 31.85s CPU 31.98s WALL ( 892 calls) cegterg:over : 5.14s CPU 5.16s WALL ( 676 calls) cegterg:upda : 2.94s CPU 2.97s WALL ( 676 calls) cegterg:last : 1.30s CPU 1.25s WALL ( 216 calls) cdiaghg:chol : 1.34s CPU 1.34s WALL ( 892 calls) cdiaghg:inve : 1.02s CPU 1.04s WALL ( 892 calls) cdiaghg:para : 2.19s CPU 2.24s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 70.26s CPU 71.29s WALL ( 916 calls) h_psi:vnl : 10.62s CPU 10.63s WALL ( 916 calls) add_vuspsi : 5.16s CPU 5.21s WALL ( 916 calls) General routines calbec : 7.38s CPU 7.32s WALL ( 1132 calls) fft : 0.14s CPU 0.17s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 79.65s CPU 80.79s WALL ( 377880 calls) interpolate : 0.07s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 53.66s CPU 54.42s WALL ( 378250 calls) PWSCF : 2m42.92s CPU 2m47.01s WALL This run was terminated on: 8:57: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=