Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 99 27 7743 5191 735 Max 130 100 29 7750 5208 737 Sum 4663 3583 979 278891 187245 26487 bravais-lattice index = 14 lattice parameter (alat) = 13.6060 a.u. unit-cell volume = 4441.8297 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 13.606027 celldm(2)= 1.319167 celldm(3)= 1.336806 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 1.319167 0.000000 ) a(3) = ( 0.000000 0.000000 1.336806 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.758054 -0.000000 ) b(3) = ( 0.000000 0.000000 0.748052 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.6595833 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6684028 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6595833 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6684028 ) 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 ) ( 0.6595833 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6684028 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6595833 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6684028 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2493506), wk = 0.0555556 k( 3) = ( 0.0000000 0.2526848 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2526848 0.2493506), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2493506), wk = 0.1111111 k( 7) = ( 0.2500000 0.2526848 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2526848 0.2493506), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2493506), wk = 0.0555556 k( 11) = ( -0.5000000 0.2526848 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2526848 0.2493506), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 278891 G-vectors FFT dimensions: ( 72, 90, 90) Smooth grid: 187245 G-vectors FFT dimensions: ( 60, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.21 Mb ( 1314, 260) NL pseudopotentials 8.18 Mb ( 657, 816) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7745) G-vector shells 0.03 Mb ( 3937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.85 Mb ( 1314, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 6.47 Mb ( 816, 2, 260) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 215.97820, renormalised to 216.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.2 total cpu time spent up to now is 92.6 secs total energy = -1923.28316860 Ry Harris-Foulkes estimate = -1923.79868071 Ry estimated scf accuracy < 0.77035480 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.3 total cpu time spent up to now is 140.4 secs total energy = -1923.46176498 Ry Harris-Foulkes estimate = -1923.64507229 Ry estimated scf accuracy < 0.32130805 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.6 total cpu time spent up to now is 185.4 secs total energy = -1923.54037479 Ry Harris-Foulkes estimate = -1923.55132430 Ry estimated scf accuracy < 0.02155513 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 6.8 total cpu time spent up to now is 245.3 secs total energy = -1923.54597565 Ry Harris-Foulkes estimate = -1923.54701196 Ry estimated scf accuracy < 0.00280697 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.8 total cpu time spent up to now is 285.9 secs total energy = -1923.54658564 Ry Harris-Foulkes estimate = -1923.54663365 Ry estimated scf accuracy < 0.00011587 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-08, avg # of iterations = 2.1 total cpu time spent up to now is 326.3 secs total energy = -1923.54662235 Ry Harris-Foulkes estimate = -1923.54662339 Ry estimated scf accuracy < 0.00000777 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.2 total cpu time spent up to now is 368.5 secs total energy = -1923.54662448 Ry Harris-Foulkes estimate = -1923.54662460 Ry estimated scf accuracy < 0.00000054 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 408.8 secs total energy = -1923.54662466 Ry Harris-Foulkes estimate = -1923.54662464 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.5 total cpu time spent up to now is 452.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23401 PWs) bands (ev): -12.8310 -12.8310 -12.8230 -12.8230 -12.8141 -12.8141 -12.8080 -12.8080 -12.7847 -12.7847 -12.7750 -12.7750 -12.7719 -12.7719 -12.7645 -12.7645 -12.7353 -12.7353 -12.6411 -12.6411 -12.6328 -12.6328 -12.6136 -12.6136 -12.6127 -12.6127 -12.5633 -12.5633 -12.5572 -12.5572 -12.4704 -12.4704 -11.9310 -11.9310 -11.9292 -11.9292 -11.9247 -11.9247 -11.9236 -11.9236 -11.9187 -11.9187 -11.9139 -11.9139 -11.9114 -11.9114 -11.9102 -11.9102 -11.4776 -11.4776 -11.4764 -11.4764 -11.4734 -11.4734 -11.4690 -11.4690 -11.4660 -11.4660 -11.4646 -11.4646 -11.4634 -11.4634 -11.4604 -11.4604 -11.2760 -11.2760 -11.2646 -11.2646 -11.2308 -11.2308 -11.2277 -11.2277 -11.2057 -11.2057 -11.1692 -11.1692 -11.1662 -11.1662 -11.1511 -11.1511 -11.1015 -11.1015 -11.0976 -11.0976 -11.0850 -11.0850 -11.0515 -11.0515 -11.0033 -11.0033 -11.0032 -11.0032 -10.9998 -10.9998 -10.9992 -10.9992 -10.9950 -10.9950 -10.9929 -10.9929 -10.9899 -10.9899 -10.9807 -10.9807 -10.9728 -10.9728 -10.9536 -10.9536 -10.9429 -10.9429 -10.9413 -10.9413 -4.1034 -4.1034 -3.9515 -3.9515 -3.7940 -3.7940 -3.7037 -3.7037 -2.5871 -2.5871 -2.2636 -2.2636 -1.8029 -1.8029 -1.6895 -1.6895 -1.5999 -1.5999 -1.5972 -1.5972 -1.5090 -1.5090 -1.3841 -1.3841 -1.3606 -1.3606 -1.3068 -1.3068 -1.2818 -1.2818 -1.1686 -1.1686 -0.9889 -0.9889 -0.8092 -0.8092 -0.7527 -0.7527 -0.7052 -0.7052 -0.5654 -0.5654 -0.3147 -0.3147 -0.2945 -0.2945 -0.2338 -0.2338 -0.0826 -0.0826 0.0867 0.0867 0.1406 0.1406 0.1718 0.1718 0.1825 0.1825 0.2007 0.2007 0.2598 0.2598 0.3256 0.3256 0.3330 0.3330 0.3547 0.3547 0.4344 0.4344 0.4990 0.4990 0.5817 0.5817 0.5818 0.5818 0.6716 0.6716 0.6720 0.6720 0.6939 0.6939 0.7576 0.7576 0.8112 0.8112 0.8322 0.8322 0.8420 0.8420 0.8836 0.8836 0.9258 0.9258 1.0515 1.0515 1.0999 1.0999 1.4224 1.4224 1.5804 1.5804 1.6517 1.6517 5.4545 5.4545 5.8208 5.8208 6.0774 6.0774 6.1974 6.1974 6.3669 6.3669 6.4502 6.4502 6.6009 6.6009 6.7550 6.7550 6.8117 6.8117 6.8859 6.8859 6.8943 6.8943 6.9903 6.9903 7.0037 7.0037 7.3286 7.3286 7.3916 7.3916 7.5039 7.5039 8.8695 8.8695 8.9158 8.9158 8.9411 8.9411 8.9687 8.9687 9.1682 9.1682 9.2326 9.2326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2494 ( 23405 PWs) bands (ev): -12.8329 -12.8329 -12.8293 -12.8293 -12.8128 -12.8128 -12.8066 -12.8066 -12.7820 -12.7820 -12.7768 -12.7768 -12.7706 -12.7706 -12.7675 -12.7675 -12.7001 -12.7001 -12.6459 -12.6459 -12.6342 -12.6342 -12.6232 -12.6232 -12.6077 -12.6077 -12.5883 -12.5883 -12.5350 -12.5350 -12.4919 -12.4919 -11.9302 -11.9302 -11.9291 -11.9291 -11.9250 -11.9250 -11.9239 -11.9239 -11.9174 -11.9174 -11.9145 -11.9145 -11.9121 -11.9121 -11.9100 -11.9100 -11.4758 -11.4758 -11.4744 -11.4744 -11.4727 -11.4727 -11.4699 -11.4699 -11.4681 -11.4681 -11.4670 -11.4670 -11.4627 -11.4627 -11.4607 -11.4607 -11.2695 -11.2695 -11.2526 -11.2526 -11.2398 -11.2398 -11.2220 -11.2220 -11.2042 -11.2042 -11.1821 -11.1821 -11.1561 -11.1561 -11.1509 -11.1509 -11.0962 -11.0962 -11.0940 -11.0940 -11.0882 -11.0882 -11.0700 -11.0700 -11.0031 -11.0031 -11.0019 -11.0019 -10.9997 -10.9997 -10.9987 -10.9987 -10.9925 -10.9925 -10.9870 -10.9870 -10.9840 -10.9840 -10.9786 -10.9786 -10.9669 -10.9669 -10.9568 -10.9568 -10.9522 -10.9522 -10.9476 -10.9476 -4.0437 -4.0437 -3.8934 -3.8934 -3.8930 -3.8930 -3.7694 -3.7694 -2.5147 -2.5147 -2.3566 -2.3566 -1.7193 -1.7193 -1.6492 -1.6492 -1.5247 -1.5247 -1.5010 -1.5010 -1.4673 -1.4673 -1.4289 -1.4289 -1.4251 -1.4251 -1.2784 -1.2784 -1.2345 -1.2345 -1.1670 -1.1670 -1.0436 -1.0436 -1.0267 -1.0267 -0.7340 -0.7340 -0.7182 -0.7182 -0.3686 -0.3686 -0.3642 -0.3642 -0.3021 -0.3021 -0.2156 -0.2156 -0.1259 -0.1259 -0.0341 -0.0341 0.0121 0.0121 0.0408 0.0408 0.0940 0.0940 0.2400 0.2400 0.2791 0.2791 0.3092 0.3092 0.3923 0.3923 0.4170 0.4170 0.4243 0.4243 0.4831 0.4831 0.5199 0.5199 0.5797 0.5797 0.6386 0.6386 0.6876 0.6876 0.7070 0.7070 0.7476 0.7476 0.8442 0.8442 0.8831 0.8831 0.9226 0.9226 0.9328 0.9328 0.9542 0.9542 1.0552 1.0552 1.2259 1.2259 1.3759 1.3759 1.6185 1.6185 1.6599 1.6599 5.6723 5.6723 5.8301 5.8301 5.9636 5.9636 6.1807 6.1807 6.2844 6.2844 6.3466 6.3466 6.4726 6.4726 6.7486 6.7486 6.7917 6.7917 6.8391 6.8391 6.9584 6.9584 7.0015 7.0015 7.1642 7.1642 7.2937 7.2937 7.3739 7.3739 7.4552 7.4552 8.8286 8.8286 8.8409 8.8409 8.9375 8.9375 9.0072 9.0072 9.1164 9.1164 9.3056 9.3056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527-0.0000 ( 23389 PWs) bands (ev): -12.8314 -12.8314 -12.8235 -12.8235 -12.8165 -12.8165 -12.8088 -12.8088 -12.7848 -12.7848 -12.7785 -12.7785 -12.7699 -12.7699 -12.7661 -12.7661 -12.6984 -12.6984 -12.6509 -12.6509 -12.6377 -12.6377 -12.6311 -12.6311 -12.5997 -12.5997 -12.5869 -12.5869 -12.5291 -12.5291 -12.4897 -12.4897 -11.9305 -11.9305 -11.9279 -11.9279 -11.9264 -11.9264 -11.9224 -11.9224 -11.9176 -11.9176 -11.9152 -11.9152 -11.9112 -11.9112 -11.9109 -11.9109 -11.4759 -11.4759 -11.4751 -11.4751 -11.4723 -11.4723 -11.4690 -11.4690 -11.4676 -11.4676 -11.4666 -11.4666 -11.4630 -11.4630 -11.4623 -11.4623 -11.2632 -11.2632 -11.2620 -11.2620 -11.2303 -11.2303 -11.2178 -11.2178 -11.2000 -11.2000 -11.1817 -11.1817 -11.1697 -11.1697 -11.1639 -11.1639 -11.1101 -11.1101 -11.1024 -11.1024 -11.0705 -11.0705 -11.0550 -11.0550 -11.0037 -11.0037 -11.0020 -11.0020 -11.0010 -11.0010 -10.9974 -10.9974 -10.9959 -10.9959 -10.9891 -10.9891 -10.9876 -10.9876 -10.9770 -10.9770 -10.9752 -10.9752 -10.9585 -10.9585 -10.9435 -10.9435 -10.9384 -10.9384 -4.0143 -4.0143 -3.9244 -3.9244 -3.8577 -3.8577 -3.8061 -3.8061 -2.4650 -2.4650 -2.1334 -2.1334 -2.0712 -2.0712 -1.7001 -1.7001 -1.6204 -1.6204 -1.5397 -1.5397 -1.5016 -1.5016 -1.3730 -1.3730 -1.3319 -1.3319 -1.2572 -1.2572 -1.2301 -1.2301 -1.2188 -1.2188 -1.0390 -1.0390 -0.9927 -0.9927 -0.8618 -0.8618 -0.6582 -0.6582 -0.3165 -0.3165 -0.3049 -0.3049 -0.1198 -0.1198 -0.0787 -0.0787 -0.0494 -0.0494 -0.0084 -0.0084 0.0405 0.0405 0.0577 0.0577 0.0807 0.0807 0.1520 0.1520 0.2135 0.2135 0.2264 0.2264 0.4141 0.4141 0.4494 0.4494 0.4844 0.4844 0.4933 0.4933 0.5139 0.5139 0.5751 0.5751 0.6428 0.6428 0.6543 0.6543 0.7377 0.7377 0.7601 0.7601 0.7967 0.7967 0.8095 0.8095 0.8627 0.8627 0.9155 0.9155 0.9608 0.9608 1.0272 1.0272 1.2214 1.2214 1.4796 1.4796 1.5001 1.5001 1.5968 1.5968 5.5724 5.5724 5.9402 5.9402 6.0161 6.0161 6.1661 6.1661 6.2780 6.2780 6.4588 6.4588 6.5450 6.5450 6.6886 6.6886 6.7576 6.7576 6.8096 6.8096 6.8897 6.8897 7.0197 7.0197 7.0719 7.0719 7.3540 7.3540 7.4267 7.4267 7.6869 7.6869 8.8315 8.8315 8.9282 8.9282 9.0040 9.0040 9.0609 9.0609 9.0654 9.0654 9.1682 9.1682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 0.2494 ( 23401 PWs) bands (ev): -12.8350 -12.8350 -12.8297 -12.8297 -12.8109 -12.8109 -12.8070 -12.8070 -12.7833 -12.7833 -12.7795 -12.7795 -12.7709 -12.7709 -12.7646 -12.7646 -12.6760 -12.6760 -12.6462 -12.6462 -12.6403 -12.6403 -12.6343 -12.6343 -12.5962 -12.5962 -12.5808 -12.5808 -12.5421 -12.5421 -12.5123 -12.5123 -11.9303 -11.9303 -11.9276 -11.9276 -11.9260 -11.9260 -11.9220 -11.9220 -11.9186 -11.9186 -11.9145 -11.9145 -11.9124 -11.9124 -11.9102 -11.9102 -11.4757 -11.4757 -11.4736 -11.4736 -11.4718 -11.4718 -11.4708 -11.4708 -11.4683 -11.4683 -11.4664 -11.4664 -11.4639 -11.4639 -11.4618 -11.4618 -11.2653 -11.2653 -11.2463 -11.2463 -11.2341 -11.2341 -11.2211 -11.2211 -11.1999 -11.1999 -11.1815 -11.1815 -11.1637 -11.1637 -11.1597 -11.1597 -11.1089 -11.1089 -11.0986 -11.0986 -11.0802 -11.0802 -11.0648 -11.0648 -11.0025 -11.0025 -11.0005 -11.0005 -10.9987 -10.9987 -10.9956 -10.9956 -10.9936 -10.9936 -10.9869 -10.9869 -10.9852 -10.9852 -10.9773 -10.9773 -10.9705 -10.9705 -10.9591 -10.9591 -10.9516 -10.9516 -10.9434 -10.9434 -3.9908 -3.9908 -3.9148 -3.9148 -3.8959 -3.8959 -3.8365 -3.8365 -2.3618 -2.3618 -2.1659 -2.1659 -1.9682 -1.9682 -1.7267 -1.7267 -1.6351 -1.6351 -1.5269 -1.5269 -1.4939 -1.4939 -1.4047 -1.4047 -1.3679 -1.3679 -1.3085 -1.3085 -1.2678 -1.2678 -1.2416 -1.2416 -0.9899 -0.9899 -0.9676 -0.9676 -0.7986 -0.7986 -0.7021 -0.7021 -0.3107 -0.3107 -0.2794 -0.2794 -0.2420 -0.2420 -0.2012 -0.2012 -0.1409 -0.1409 -0.0454 -0.0454 0.0910 0.0910 0.1031 0.1031 0.1404 0.1404 0.1528 0.1528 0.1999 0.1999 0.2466 0.2466 0.3539 0.3539 0.4099 0.4099 0.4242 0.4242 0.4506 0.4506 0.6047 0.6047 0.6167 0.6167 0.6531 0.6531 0.7020 0.7020 0.7462 0.7462 0.7749 0.7749 0.8390 0.8390 0.8682 0.8682 0.9039 0.9039 0.9248 0.9248 0.9609 0.9609 1.0016 1.0016 1.3010 1.3010 1.4269 1.4269 1.5462 1.5462 1.5904 1.5904 5.6690 5.6690 5.8644 5.8644 5.9970 5.9970 6.0991 6.0991 6.1936 6.1936 6.3457 6.3457 6.6132 6.6132 6.6542 6.6542 6.7490 6.7490 6.7764 6.7764 7.0104 7.0104 7.0373 7.0373 7.1937 7.1937 7.3204 7.3204 7.4243 7.4243 7.5889 7.5889 8.8682 8.8682 8.8955 8.8955 8.9247 8.9247 8.9773 8.9773 9.1026 9.1026 9.1925 9.1925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 23397 PWs) bands (ev): -12.8260 -12.8260 -12.8187 -12.8187 -12.8125 -12.8125 -12.8064 -12.8064 -12.7898 -12.7898 -12.7836 -12.7836 -12.7754 -12.7754 -12.7700 -12.7700 -12.7055 -12.7055 -12.6499 -12.6499 -12.6334 -12.6334 -12.6235 -12.6235 -12.6038 -12.6038 -12.5640 -12.5640 -12.5382 -12.5382 -12.4752 -12.4752 -11.9314 -11.9314 -11.9291 -11.9291 -11.9267 -11.9267 -11.9244 -11.9244 -11.9183 -11.9183 -11.9147 -11.9147 -11.9117 -11.9117 -11.9089 -11.9089 -11.4758 -11.4758 -11.4736 -11.4736 -11.4722 -11.4722 -11.4700 -11.4700 -11.4668 -11.4668 -11.4645 -11.4645 -11.4624 -11.4624 -11.4609 -11.4609 -11.2766 -11.2766 -11.2617 -11.2617 -11.2353 -11.2353 -11.2240 -11.2240 -11.2115 -11.2115 -11.1791 -11.1791 -11.1686 -11.1686 -11.1483 -11.1483 -11.1128 -11.1128 -11.0908 -11.0908 -11.0840 -11.0840 -11.0650 -11.0650 -11.0031 -11.0031 -11.0027 -11.0027 -11.0009 -11.0009 -10.9964 -10.9964 -10.9943 -10.9943 -10.9918 -10.9918 -10.9894 -10.9894 -10.9789 -10.9789 -10.9713 -10.9713 -10.9603 -10.9603 -10.9597 -10.9597 -10.9461 -10.9461 -4.0021 -4.0021 -3.8919 -3.8919 -3.7771 -3.7771 -3.6964 -3.6964 -2.5252 -2.5252 -2.1833 -2.1833 -2.0319 -2.0319 -1.6326 -1.6326 -1.5806 -1.5806 -1.5715 -1.5715 -1.4891 -1.4891 -1.3549 -1.3549 -1.3415 -1.3415 -1.2733 -1.2733 -1.2607 -1.2607 -1.0626 -1.0626 -1.0071 -1.0071 -0.8816 -0.8816 -0.8733 -0.8733 -0.7392 -0.7392 -0.4884 -0.4884 -0.3756 -0.3756 -0.3185 -0.3185 -0.1574 -0.1574 -0.0924 -0.0924 0.0559 0.0559 0.0947 0.0947 0.1347 0.1347 0.1824 0.1824 0.1866 0.1866 0.2078 0.2078 0.2776 0.2776 0.3052 0.3052 0.3591 0.3591 0.3947 0.3947 0.5112 0.5112 0.5425 0.5425 0.5767 0.5767 0.6297 0.6297 0.6572 0.6572 0.6808 0.6808 0.7187 0.7187 0.7436 0.7436 0.7654 0.7654 0.8214 0.8214 0.8917 0.8917 0.9501 0.9501 0.9733 0.9733 1.2396 1.2396 1.3687 1.3687 1.5471 1.5471 1.6501 1.6501 5.6354 5.6354 5.9171 5.9171 6.1233 6.1233 6.2534 6.2534 6.3763 6.3763 6.5338 6.5338 6.7720 6.7720 6.8150 6.8150 6.8600 6.8600 6.8772 6.8772 6.8939 6.8939 7.1044 7.1044 7.2243 7.2243 7.2462 7.2462 7.4480 7.4480 7.4925 7.4925 8.7855 8.7855 8.8392 8.8392 8.8802 8.8802 8.9508 8.9508 9.0769 9.0769 9.1376 9.1378 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2494 ( 23413 PWs) bands (ev): -12.8276 -12.8276 -12.8241 -12.8241 -12.8111 -12.8111 -12.8068 -12.8068 -12.7868 -12.7868 -12.7812 -12.7812 -12.7760 -12.7760 -12.7717 -12.7717 -12.6804 -12.6804 -12.6459 -12.6459 -12.6388 -12.6388 -12.6319 -12.6319 -12.5958 -12.5958 -12.5644 -12.5644 -12.5416 -12.5416 -12.4975 -12.4975 -11.9306 -11.9306 -11.9292 -11.9292 -11.9265 -11.9265 -11.9249 -11.9249 -11.9176 -11.9176 -11.9144 -11.9144 -11.9122 -11.9122 -11.9092 -11.9092 -11.4748 -11.4748 -11.4736 -11.4736 -11.4716 -11.4716 -11.4697 -11.4697 -11.4680 -11.4680 -11.4662 -11.4662 -11.4615 -11.4615 -11.4611 -11.4611 -11.2677 -11.2677 -11.2563 -11.2563 -11.2429 -11.2429 -11.2330 -11.2330 -11.1956 -11.1956 -11.1781 -11.1781 -11.1628 -11.1628 -11.1523 -11.1523 -11.1049 -11.1049 -11.0968 -11.0968 -11.0886 -11.0886 -11.0794 -11.0794 -11.0025 -11.0025 -11.0009 -11.0009 -10.9993 -10.9993 -10.9972 -10.9972 -10.9940 -10.9940 -10.9883 -10.9883 -10.9839 -10.9839 -10.9792 -10.9792 -10.9693 -10.9693 -10.9636 -10.9636 -10.9594 -10.9594 -10.9511 -10.9511 -3.9584 -3.9584 -3.8485 -3.8485 -3.8449 -3.8449 -3.7470 -3.7470 -2.4497 -2.4497 -2.2825 -2.2825 -1.8574 -1.8574 -1.6822 -1.6822 -1.5970 -1.5970 -1.5248 -1.5248 -1.4618 -1.4618 -1.4264 -1.4264 -1.3172 -1.3172 -1.2898 -1.2898 -1.1792 -1.1792 -1.1128 -1.1128 -1.1034 -1.1034 -0.9454 -0.9454 -0.8989 -0.8989 -0.8535 -0.8535 -0.3093 -0.3093 -0.3046 -0.3046 -0.1995 -0.1995 -0.1641 -0.1641 -0.1000 -0.1000 0.0011 0.0011 0.0159 0.0159 0.0656 0.0656 0.1043 0.1043 0.1298 0.1298 0.1698 0.1698 0.2553 0.2553 0.3765 0.3765 0.4418 0.4418 0.4798 0.4798 0.5067 0.5067 0.5410 0.5410 0.5631 0.5631 0.5972 0.5972 0.6645 0.6645 0.6836 0.6836 0.6991 0.6991 0.7447 0.7447 0.8022 0.8022 0.8362 0.8362 0.8794 0.8794 0.9063 0.9063 0.9547 0.9547 1.3164 1.3164 1.3903 1.3903 1.5839 1.5839 1.6408 1.6408 5.8266 5.8266 5.9653 5.9653 6.0761 6.0761 6.2184 6.2184 6.3613 6.3613 6.4558 6.4558 6.5763 6.5763 6.7774 6.7774 6.8116 6.8116 6.9347 6.9347 6.9883 6.9883 7.0838 7.0838 7.2142 7.2142 7.2911 7.2911 7.3975 7.3975 7.4205 7.4205 8.7781 8.7781 8.7951 8.7951 8.8696 8.8697 8.9534 8.9534 9.1412 9.1412 9.1693 9.1693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527-0.0000 ( 23409 PWs) bands (ev): -12.8263 -12.8263 -12.8205 -12.8205 -12.8155 -12.8155 -12.8068 -12.8068 -12.7882 -12.7882 -12.7812 -12.7812 -12.7758 -12.7758 -12.7691 -12.7691 -12.6834 -12.6834 -12.6485 -12.6485 -12.6400 -12.6400 -12.6319 -12.6319 -12.6012 -12.6012 -12.5814 -12.5814 -12.5188 -12.5188 -12.4895 -12.4895 -11.9314 -11.9314 -11.9288 -11.9288 -11.9275 -11.9275 -11.9251 -11.9251 -11.9172 -11.9172 -11.9143 -11.9143 -11.9116 -11.9116 -11.9091 -11.9091 -11.4756 -11.4756 -11.4745 -11.4745 -11.4710 -11.4710 -11.4692 -11.4692 -11.4675 -11.4675 -11.4643 -11.4643 -11.4625 -11.4625 -11.4618 -11.4618 -11.2727 -11.2727 -11.2637 -11.2637 -11.2404 -11.2404 -11.2228 -11.2228 -11.1999 -11.1999 -11.1915 -11.1915 -11.1659 -11.1659 -11.1571 -11.1571 -11.1063 -11.1063 -11.1022 -11.1022 -11.0744 -11.0744 -11.0623 -11.0623 -11.0031 -11.0031 -11.0017 -11.0017 -11.0006 -11.0006 -10.9984 -10.9984 -10.9961 -10.9961 -10.9911 -10.9911 -10.9856 -10.9856 -10.9769 -10.9769 -10.9723 -10.9723 -10.9667 -10.9667 -10.9533 -10.9533 -10.9448 -10.9448 -3.9314 -3.9314 -3.8731 -3.8731 -3.8256 -3.8256 -3.7701 -3.7701 -2.4337 -2.4337 -2.2017 -2.2017 -2.0231 -2.0231 -1.7007 -1.7007 -1.6110 -1.6110 -1.5082 -1.5082 -1.4771 -1.4771 -1.3893 -1.3893 -1.3184 -1.3184 -1.2539 -1.2539 -1.1802 -1.1802 -1.0847 -1.0847 -1.0669 -1.0669 -1.0043 -1.0043 -0.9031 -0.9031 -0.7384 -0.7384 -0.3318 -0.3318 -0.3199 -0.3199 -0.2966 -0.2966 -0.1294 -0.1294 -0.1018 -0.1018 -0.0527 -0.0527 0.0468 0.0468 0.0761 0.0761 0.1073 0.1073 0.1180 0.1180 0.2444 0.2444 0.2920 0.2920 0.3123 0.3123 0.3952 0.3952 0.4783 0.4783 0.5011 0.5011 0.5415 0.5415 0.5615 0.5615 0.6127 0.6127 0.6262 0.6262 0.6769 0.6769 0.7040 0.7040 0.7887 0.7887 0.8117 0.8117 0.8200 0.8200 0.8398 0.8398 0.9484 0.9484 0.9729 0.9729 1.3377 1.3377 1.4861 1.4861 1.5187 1.5187 1.6064 1.6064 5.7016 5.7016 5.9078 5.9078 6.0492 6.0492 6.1584 6.1584 6.4347 6.4347 6.5322 6.5322 6.5903 6.5903 6.7866 6.7866 6.8731 6.8731 6.8939 6.8939 7.0415 7.0415 7.0886 7.0886 7.1301 7.1301 7.3666 7.3666 7.4568 7.4568 7.6261 7.6261 8.7499 8.7499 8.7853 8.7853 8.9286 8.9286 8.9359 8.9359 9.0707 9.0707 9.0935 9.0935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 0.2494 ( 23390 PWs) bands (ev): -12.8305 -12.8305 -12.8260 -12.8260 -12.8087 -12.8087 -12.8061 -12.8061 -12.7878 -12.7878 -12.7827 -12.7827 -12.7753 -12.7753 -12.7671 -12.7671 -12.6672 -12.6672 -12.6482 -12.6482 -12.6394 -12.6394 -12.6326 -12.6326 -12.5929 -12.5929 -12.5693 -12.5693 -12.5396 -12.5396 -12.5099 -12.5099 -11.9315 -11.9315 -11.9291 -11.9291 -11.9265 -11.9265 -11.9240 -11.9240 -11.9183 -11.9183 -11.9150 -11.9150 -11.9113 -11.9113 -11.9089 -11.9089 -11.4753 -11.4753 -11.4735 -11.4735 -11.4712 -11.4712 -11.4696 -11.4696 -11.4680 -11.4680 -11.4649 -11.4649 -11.4637 -11.4637 -11.4609 -11.4609 -11.2729 -11.2729 -11.2524 -11.2524 -11.2423 -11.2423 -11.2269 -11.2269 -11.1996 -11.1996 -11.1845 -11.1845 -11.1621 -11.1621 -11.1568 -11.1568 -11.1084 -11.1084 -11.0988 -11.0988 -11.0836 -11.0836 -11.0717 -11.0717 -11.0028 -11.0028 -11.0004 -11.0004 -10.9984 -10.9984 -10.9966 -10.9966 -10.9933 -10.9933 -10.9905 -10.9905 -10.9846 -10.9846 -10.9788 -10.9788 -10.9697 -10.9697 -10.9625 -10.9625 -10.9574 -10.9574 -10.9480 -10.9480 -3.9388 -3.9388 -3.9126 -3.9126 -3.7959 -3.7959 -3.7720 -3.7720 -2.3395 -2.3395 -2.1405 -2.1405 -2.0230 -2.0230 -1.7690 -1.7690 -1.6259 -1.6259 -1.5636 -1.5636 -1.4567 -1.4567 -1.3902 -1.3902 -1.3390 -1.3390 -1.2546 -1.2546 -1.2076 -1.2076 -1.1855 -1.1855 -1.0621 -1.0621 -1.0101 -1.0101 -0.8606 -0.8606 -0.7168 -0.7168 -0.3490 -0.3490 -0.2893 -0.2893 -0.2144 -0.2144 -0.1726 -0.1726 -0.1156 -0.1156 -0.0682 -0.0682 0.0220 0.0220 0.0497 0.0497 0.0716 0.0716 0.1562 0.1562 0.2087 0.2087 0.3055 0.3055 0.3539 0.3539 0.4444 0.4444 0.4866 0.4866 0.5245 0.5245 0.5553 0.5553 0.5716 0.5716 0.5955 0.5955 0.6104 0.6104 0.6569 0.6569 0.7120 0.7120 0.7554 0.7554 0.7955 0.7955 0.8198 0.8198 0.8776 0.8776 0.9257 0.9257 0.9799 0.9799 1.3883 1.3883 1.4667 1.4667 1.5686 1.5686 1.6118 1.6118 5.7217 5.7217 5.8358 5.8358 6.1511 6.1511 6.1993 6.1993 6.3877 6.3877 6.4692 6.4692 6.6260 6.6260 6.6943 6.6943 6.7900 6.7900 6.8922 6.8922 7.0469 7.0469 7.1203 7.1203 7.2705 7.2705 7.3394 7.3394 7.4052 7.4052 7.5201 7.5201 8.7793 8.7793 8.8056 8.8056 8.8703 8.8703 8.9645 8.9645 9.0373 9.0373 9.1472 9.1473 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23426 PWs) bands (ev): -12.8159 -12.8159 -12.8159 -12.8159 -12.8100 -12.8100 -12.8100 -12.8100 -12.7923 -12.7923 -12.7923 -12.7923 -12.7752 -12.7752 -12.7752 -12.7752 -12.6684 -12.6684 -12.6684 -12.6684 -12.6311 -12.6311 -12.6311 -12.6311 -12.5858 -12.5858 -12.5858 -12.5858 -12.4981 -12.4981 -12.4981 -12.4981 -11.9295 -11.9295 -11.9295 -11.9295 -11.9277 -11.9277 -11.9277 -11.9277 -11.9167 -11.9167 -11.9167 -11.9167 -11.9097 -11.9097 -11.9097 -11.9097 -11.4742 -11.4742 -11.4742 -11.4742 -11.4704 -11.4704 -11.4704 -11.4704 -11.4668 -11.4668 -11.4668 -11.4668 -11.4594 -11.4594 -11.4594 -11.4594 -11.2674 -11.2674 -11.2674 -11.2674 -11.2373 -11.2373 -11.2373 -11.2373 -11.1963 -11.1963 -11.1963 -11.1963 -11.1606 -11.1606 -11.1606 -11.1606 -11.1052 -11.1052 -11.1052 -11.1052 -11.0768 -11.0768 -11.0768 -11.0768 -11.0022 -11.0022 -11.0022 -11.0022 -10.9989 -10.9989 -10.9989 -10.9989 -10.9907 -10.9907 -10.9907 -10.9907 -10.9843 -10.9843 -10.9843 -10.9843 -10.9755 -10.9755 -10.9755 -10.9755 -10.9572 -10.9572 -10.9572 -10.9572 -3.7979 -3.7979 -3.7979 -3.7979 -3.7954 -3.7954 -3.7954 -3.7954 -2.3352 -2.3352 -2.3352 -2.3352 -1.8479 -1.8479 -1.8479 -1.8479 -1.5157 -1.5157 -1.5157 -1.5157 -1.4613 -1.4613 -1.4613 -1.4613 -1.3450 -1.3450 -1.3450 -1.3450 -1.0967 -1.0967 -1.0967 -1.0967 -0.9828 -0.9828 -0.9828 -0.9828 -0.8309 -0.8309 -0.8309 -0.8309 -0.3610 -0.3610 -0.3610 -0.3610 -0.3078 -0.3078 -0.3078 -0.3078 0.0210 0.0210 0.0210 0.0210 0.0713 0.0713 0.0713 0.0713 0.1067 0.1067 0.1067 0.1067 0.3204 0.3204 0.3204 0.3204 0.3449 0.3449 0.3449 0.3449 0.4342 0.4342 0.4342 0.4342 0.5423 0.5423 0.5423 0.5423 0.5684 0.5684 0.5684 0.5684 0.6696 0.6696 0.6696 0.6696 0.7563 0.7563 0.7563 0.7563 0.7929 0.7929 0.7929 0.7929 0.8413 0.8413 0.8413 0.8413 1.3544 1.3544 1.3544 1.3544 1.6201 1.6201 1.6201 1.6201 5.9816 5.9816 5.9816 5.9816 6.1025 6.1025 6.1025 6.1025 6.7515 6.7515 6.7515 6.7515 6.8060 6.8060 6.8060 6.8060 6.8752 6.8752 6.8752 6.8752 6.9464 6.9464 6.9464 6.9464 7.4044 7.4044 7.4044 7.4044 7.4416 7.4416 7.4416 7.4416 8.7886 8.7886 8.7886 8.7886 8.8266 8.8266 8.8266 8.8266 9.0165 9.0166 9.0166 9.0166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2494 ( 23412 PWs) bands (ev): -12.8195 -12.8195 -12.8148 -12.8148 -12.8134 -12.8134 -12.8107 -12.8107 -12.7876 -12.7876 -12.7864 -12.7864 -12.7798 -12.7798 -12.7775 -12.7775 -12.6619 -12.6619 -12.6501 -12.6501 -12.6386 -12.6386 -12.6374 -12.6374 -12.5691 -12.5691 -12.5657 -12.5657 -12.5233 -12.5233 -12.5225 -12.5225 -11.9299 -11.9299 -11.9286 -11.9286 -11.9284 -11.9284 -11.9273 -11.9273 -11.9175 -11.9175 -11.9138 -11.9138 -11.9125 -11.9125 -11.9090 -11.9090 -11.4737 -11.4737 -11.4729 -11.4729 -11.4720 -11.4720 -11.4708 -11.4708 -11.4656 -11.4656 -11.4639 -11.4639 -11.4625 -11.4625 -11.4598 -11.4598 -11.2627 -11.2627 -11.2600 -11.2600 -11.2473 -11.2473 -11.2464 -11.2464 -11.1821 -11.1821 -11.1787 -11.1787 -11.1618 -11.1618 -11.1606 -11.1606 -11.1080 -11.1080 -11.1036 -11.1036 -11.0959 -11.0959 -11.0848 -11.0848 -11.0009 -11.0009 -10.9997 -10.9997 -10.9978 -10.9978 -10.9968 -10.9968 -10.9912 -10.9912 -10.9895 -10.9895 -10.9892 -10.9892 -10.9845 -10.9845 -10.9717 -10.9717 -10.9678 -10.9678 -10.9596 -10.9596 -10.9587 -10.9587 -3.8011 -3.8011 -3.8008 -3.8008 -3.7979 -3.7979 -3.7975 -3.7975 -2.2248 -2.2248 -2.2201 -2.2201 -1.9950 -1.9950 -1.9876 -1.9876 -1.5031 -1.5031 -1.4980 -1.4980 -1.4696 -1.4696 -1.4656 -1.4656 -1.2792 -1.2792 -1.2780 -1.2780 -1.1725 -1.1725 -1.1721 -1.1721 -1.0021 -1.0021 -0.9875 -0.9875 -0.8824 -0.8824 -0.8707 -0.8707 -0.3135 -0.3135 -0.3089 -0.3089 -0.1662 -0.1662 -0.1310 -0.1310 -0.0578 -0.0578 -0.0570 -0.0570 0.0395 0.0395 0.0423 0.0423 0.0735 0.0735 0.0799 0.0799 0.2314 0.2314 0.2423 0.2423 0.4094 0.4094 0.4193 0.4193 0.4941 0.4941 0.5059 0.5059 0.5417 0.5417 0.5573 0.5573 0.5779 0.5779 0.5932 0.5932 0.6692 0.6692 0.6808 0.6808 0.6916 0.6916 0.7033 0.7033 0.7901 0.7901 0.8027 0.8027 0.8162 0.8162 0.8320 0.8320 1.4348 1.4348 1.4369 1.4369 1.5618 1.5618 1.5639 1.5639 6.0640 6.0640 6.0795 6.0795 6.1872 6.1872 6.2102 6.2102 6.5633 6.5633 6.6216 6.6216 6.6847 6.6847 6.7192 6.7192 6.9088 6.9088 6.9170 6.9170 6.9642 6.9642 6.9753 6.9753 7.3400 7.3400 7.3673 7.3673 7.3789 7.3789 7.4132 7.4132 8.7335 8.7335 8.7523 8.7523 8.8616 8.8616 8.8645 8.8645 9.0605 9.0605 9.0939 9.0939 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 0.0000 ( 23388 PWs) bands (ev): -12.8181 -12.8181 -12.8176 -12.8176 -12.8121 -12.8121 -12.8115 -12.8115 -12.7880 -12.7880 -12.7841 -12.7841 -12.7773 -12.7773 -12.7773 -12.7773 -12.6671 -12.6671 -12.6522 -12.6522 -12.6374 -12.6374 -12.6356 -12.6356 -12.5927 -12.5927 -12.5833 -12.5833 -12.4994 -12.4994 -12.4990 -12.4990 -11.9315 -11.9315 -11.9311 -11.9311 -11.9277 -11.9277 -11.9276 -11.9276 -11.9156 -11.9156 -11.9154 -11.9154 -11.9098 -11.9098 -11.9093 -11.9093 -11.4759 -11.4759 -11.4752 -11.4752 -11.4701 -11.4701 -11.4698 -11.4698 -11.4664 -11.4664 -11.4654 -11.4654 -11.4594 -11.4594 -11.4587 -11.4587 -11.2771 -11.2771 -11.2743 -11.2743 -11.2404 -11.2404 -11.2395 -11.2395 -11.1998 -11.1998 -11.1950 -11.1950 -11.1549 -11.1549 -11.1524 -11.1524 -11.1080 -11.1080 -11.1078 -11.1078 -11.0711 -11.0711 -11.0683 -11.0683 -11.0021 -11.0021 -11.0020 -11.0020 -11.0011 -11.0011 -11.0000 -11.0000 -10.9950 -10.9950 -10.9930 -10.9930 -10.9846 -10.9846 -10.9812 -10.9812 -10.9751 -10.9751 -10.9732 -10.9732 -10.9548 -10.9548 -10.9530 -10.9530 -3.8142 -3.8142 -3.8141 -3.8141 -3.7823 -3.7823 -3.7822 -3.7822 -2.3347 -2.3347 -2.3339 -2.3339 -1.8507 -1.8507 -1.8493 -1.8493 -1.5289 -1.5289 -1.5274 -1.5274 -1.3978 -1.3978 -1.3974 -1.3974 -1.2825 -1.2825 -1.2769 -1.2769 -1.1525 -1.1525 -1.1497 -1.1497 -0.9935 -0.9935 -0.9824 -0.9824 -0.9061 -0.9061 -0.8914 -0.8914 -0.3755 -0.3755 -0.3524 -0.3524 -0.2918 -0.2918 -0.2697 -0.2697 -0.0338 -0.0338 -0.0212 -0.0212 0.0423 0.0423 0.0473 0.0473 0.1043 0.1043 0.1078 0.1078 0.2593 0.2593 0.2698 0.2698 0.3550 0.3550 0.3575 0.3575 0.4106 0.4106 0.4203 0.4203 0.5226 0.5226 0.5285 0.5285 0.6082 0.6082 0.6117 0.6117 0.6431 0.6431 0.6494 0.6494 0.7313 0.7313 0.7531 0.7531 0.7974 0.7974 0.8267 0.8267 0.9079 0.9079 0.9113 0.9113 1.4678 1.4678 1.4797 1.4797 1.5920 1.5920 1.6028 1.6028 5.8330 5.8330 5.8356 5.8356 6.1790 6.1790 6.1892 6.1892 6.5731 6.5731 6.5817 6.5817 6.7890 6.7890 6.7909 6.7909 6.9881 6.9881 6.9936 6.9936 7.0659 7.0659 7.1047 7.1047 7.2648 7.2648 7.2730 7.2730 7.5567 7.5567 7.5672 7.5672 8.7258 8.7258 8.7326 8.7326 8.7911 8.7911 8.7918 8.7918 8.8856 8.8856 8.8913 8.8913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 0.2494 ( 23404 PWs) bands (ev): -12.8248 -12.8248 -12.8208 -12.8208 -12.8088 -12.8088 -12.8065 -12.8065 -12.7901 -12.7901 -12.7862 -12.7862 -12.7765 -12.7765 -12.7733 -12.7733 -12.6604 -12.6604 -12.6514 -12.6514 -12.6378 -12.6378 -12.6302 -12.6302 -12.5855 -12.5855 -12.5554 -12.5554 -12.5396 -12.5396 -12.5099 -12.5099 -11.9324 -11.9324 -11.9311 -11.9311 -11.9267 -11.9267 -11.9259 -11.9259 -11.9178 -11.9178 -11.9153 -11.9153 -11.9106 -11.9106 -11.9081 -11.9081 -11.4750 -11.4750 -11.4738 -11.4738 -11.4706 -11.4706 -11.4697 -11.4697 -11.4666 -11.4666 -11.4646 -11.4646 -11.4616 -11.4616 -11.4596 -11.4596 -11.2813 -11.2813 -11.2637 -11.2637 -11.2478 -11.2478 -11.2326 -11.2326 -11.2000 -11.2000 -11.1859 -11.1859 -11.1598 -11.1598 -11.1499 -11.1499 -11.1110 -11.1110 -11.1008 -11.1008 -11.0851 -11.0851 -11.0787 -11.0787 -11.0026 -11.0026 -11.0005 -11.0005 -10.9994 -10.9994 -10.9984 -10.9984 -10.9941 -10.9941 -10.9895 -10.9895 -10.9859 -10.9859 -10.9811 -10.9811 -10.9705 -10.9705 -10.9649 -10.9649 -10.9593 -10.9593 -10.9552 -10.9552 -3.8942 -3.8942 -3.8779 -3.8779 -3.7164 -3.7164 -3.7013 -3.7013 -2.2635 -2.2635 -2.1734 -2.1734 -2.0362 -2.0362 -1.9127 -1.9127 -1.6409 -1.6409 -1.5380 -1.5380 -1.3903 -1.3903 -1.3656 -1.3656 -1.2875 -1.2875 -1.2165 -1.2165 -1.1948 -1.1948 -1.1592 -1.1592 -1.0154 -1.0154 -0.9461 -0.9461 -0.9221 -0.9221 -0.9092 -0.9092 -0.3969 -0.3969 -0.2863 -0.2863 -0.1885 -0.1885 -0.1614 -0.1614 -0.0907 -0.0907 -0.0248 -0.0248 -0.0111 -0.0111 0.0074 0.0074 0.0608 0.0608 0.0746 0.0746 0.1918 0.1918 0.2784 0.2784 0.4015 0.4015 0.4381 0.4381 0.4536 0.4536 0.5164 0.5164 0.5341 0.5341 0.5607 0.5607 0.5861 0.5861 0.5964 0.5964 0.6479 0.6479 0.6760 0.6760 0.6857 0.6857 0.7113 0.7113 0.7233 0.7233 0.7797 0.7797 0.8974 0.8974 0.9402 0.9402 1.5141 1.5141 1.5314 1.5314 1.5745 1.5745 1.5874 1.5874 5.7317 5.7317 5.9107 5.9107 6.2463 6.2463 6.4152 6.4152 6.5357 6.5357 6.6304 6.6304 6.7089 6.7089 6.7299 6.7299 6.8324 6.8324 6.9423 6.9423 7.0089 7.0089 7.0471 7.0471 7.3176 7.3176 7.3694 7.3694 7.4473 7.4473 7.4973 7.4973 8.6819 8.6819 8.7209 8.7209 8.8530 8.8530 8.8956 8.8956 8.9399 8.9399 9.0486 9.0486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7841 ev ! total energy = -1923.54662467 Ry Harris-Foulkes estimate = -1923.54662468 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1222.57032088 Ry hartree contribution = 752.18290880 Ry xc contribution = -521.09143796 Ry ewald contribution = -932.06777463 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaCl2.save init_run : 17.32s CPU 12.81s WALL ( 1 calls) electrons : 560.89s CPU 437.51s WALL ( 1 calls) Called by init_run: wfcinit : 14.92s CPU 11.29s WALL ( 1 calls) potinit : 0.21s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 430.06s CPU 367.55s WALL ( 10 calls) sum_band : 120.20s CPU 63.18s WALL ( 10 calls) v_of_rho : 0.28s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.26s CPU 0.14s WALL ( 10 calls) newd : 10.83s CPU 6.81s WALL ( 10 calls) mix_rho : 0.26s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.61s CPU 1.35s WALL ( 252 calls) cegterg : 392.07s CPU 347.88s WALL ( 120 calls) Called by sum_band: sum_band:bec : 12.95s CPU 6.58s WALL ( 120 calls) addusdens : 5.73s CPU 3.76s WALL ( 10 calls) Called by *egterg: h_psi : 227.27s CPU 182.54s WALL ( 520 calls) s_psi : 42.42s CPU 42.49s WALL ( 520 calls) g_psi : 0.59s CPU 0.63s WALL ( 388 calls) cdiaghg : 68.32s CPU 69.27s WALL ( 496 calls) cegterg:over : 23.54s CPU 23.52s WALL ( 388 calls) cegterg:upda : 16.77s CPU 17.08s WALL ( 388 calls) cegterg:last : 8.10s CPU 8.14s WALL ( 120 calls) cdiaghg:chol : 4.71s CPU 4.82s WALL ( 496 calls) cdiaghg:inve : 3.46s CPU 3.56s WALL ( 496 calls) cdiaghg:para : 6.82s CPU 6.90s WALL ( 992 calls) Called by h_psi: h_psi:vloc : 155.93s CPU 111.28s WALL ( 520 calls) h_psi:vnl : 69.46s CPU 69.84s WALL ( 520 calls) add_vuspsi : 35.76s CPU 36.10s WALL ( 520 calls) General routines calbec : 68.96s CPU 51.63s WALL ( 640 calls) fft : 1.05s CPU 0.53s WALL ( 304 calls) ffts : 0.14s CPU 0.09s WALL ( 80 calls) fftw : 205.39s CPU 134.10s WALL ( 400648 calls) interpolate : 0.37s CPU 0.19s WALL ( 80 calls) Parallel routines fft_scatter : 60.10s CPU 46.74s WALL ( 401032 calls) PWSCF : 9m49.92s CPU 7m50.02s WALL This run was terminated on: 0:36:23 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=