Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:50 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 92 70 19 6972 4669 665 Max 93 71 20 6979 4696 674 Sum 3313 2541 689 251067 168589 24127 bravais-lattice index = 14 lattice parameter (alat) = 13.9953 a.u. unit-cell volume = 3999.1701 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 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)= 13.995311 celldm(2)= 0.883473 celldm(3)= 1.655144 celldm(4)= 0.068015 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 0.883473 0.000000 ) a(3) = ( 0.000000 0.112575 1.651312 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.131897 -0.077165 ) b(3) = ( 0.000000 0.000000 0.605579 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0562876 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8256558 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [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 ) ( 0.0562876 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8256558 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 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 0.2018597), wk = 0.0555556 k( 3) = ( 0.0000000 0.2829742 -0.0192912), wk = 0.0555556 k( 4) = ( 0.0000000 0.2829742 0.1825685), wk = 0.0555556 k( 5) = ( 0.0000000 0.2829742 -0.2211510), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5659483 0.0385825), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5659483 0.2404422), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2018597), wk = 0.1111111 k( 10) = ( 0.3333333 0.2829742 -0.0192912), wk = 0.1111111 k( 11) = ( 0.3333333 0.2829742 0.1825685), wk = 0.1111111 k( 12) = ( 0.3333333 0.2829742 -0.2211510), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5659483 0.0385825), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5659483 0.2404422), 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 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 251067 G-vectors FFT dimensions: ( 72, 64, 120) Smooth grid: 168589 G-vectors FFT dimensions: ( 64, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.06 Mb ( 1188, 224) NL pseudopotentials 6.78 Mb ( 594, 748) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6979) G-vector shells 0.05 Mb ( 6881) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.24 Mb ( 1188, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 5.11 Mb ( 748, 2, 224) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 185.98859, renormalised to 186.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 4.2 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 = 5.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 79.9 secs total energy = -1484.23262582 Ry Harris-Foulkes estimate = -1484.91163757 Ry estimated scf accuracy < 0.94242053 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 4.1 total cpu time spent up to now is 122.9 secs total energy = -1484.00511140 Ry Harris-Foulkes estimate = -1485.34235848 Ry estimated scf accuracy < 3.52715818 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 3.4 total cpu time spent up to now is 159.0 secs total energy = -1484.62348566 Ry Harris-Foulkes estimate = -1484.72722511 Ry estimated scf accuracy < 0.27889082 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.5 total cpu time spent up to now is 191.2 secs total energy = -1484.66041317 Ry Harris-Foulkes estimate = -1484.67462989 Ry estimated scf accuracy < 0.02801815 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 4.4 total cpu time spent up to now is 230.7 secs total energy = -1484.66499323 Ry Harris-Foulkes estimate = -1484.66801101 Ry estimated scf accuracy < 0.00981997 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 2.1 total cpu time spent up to now is 260.5 secs total energy = -1484.66627840 Ry Harris-Foulkes estimate = -1484.66674435 Ry estimated scf accuracy < 0.00088037 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 5.0 total cpu time spent up to now is 300.2 secs total energy = -1484.66650926 Ry Harris-Foulkes estimate = -1484.66654948 Ry estimated scf accuracy < 0.00008766 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.4 total cpu time spent up to now is 332.7 secs total energy = -1484.66652645 Ry Harris-Foulkes estimate = -1484.66652703 Ry estimated scf accuracy < 0.00000156 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 3.5 total cpu time spent up to now is 374.0 secs total energy = -1484.66652712 Ry Harris-Foulkes estimate = -1484.66652715 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 406.1 secs total energy = -1484.66652715 Ry Harris-Foulkes estimate = -1484.66652717 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 438.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21065 PWs) bands (ev): -13.6885 -13.6885 -13.6364 -13.6364 -13.4014 -13.4014 -13.3821 -13.3821 -13.3724 -13.3724 -13.3655 -13.3655 -13.3140 -13.3140 -13.3024 -13.3024 -13.2120 -13.2120 -13.1898 -13.1898 -13.1459 -13.1459 -13.1420 -13.1420 -13.0622 -13.0622 -13.0584 -13.0584 -13.0290 -13.0290 -13.0118 -13.0118 -12.4052 -12.4052 -12.3977 -12.3977 -12.3962 -12.3962 -12.3851 -12.3851 -12.2964 -12.2964 -12.2901 -12.2901 -12.2894 -12.2894 -12.2874 -12.2874 -11.8590 -11.8590 -11.8566 -11.8566 -11.7989 -11.7989 -11.7933 -11.7933 -11.6446 -11.6446 -11.6037 -11.6037 -11.5865 -11.5865 -11.5674 -11.5674 -11.3731 -11.3731 -11.3375 -11.3375 -11.2970 -11.2970 -11.2895 -11.2895 -4.5939 -4.5939 -4.5508 -4.5508 -4.2213 -4.2213 -4.0996 -4.0996 -3.1506 -3.1506 -3.0322 -3.0322 -2.4725 -2.4725 -2.3703 -2.3703 -2.3323 -2.3323 -2.3195 -2.3195 -2.2624 -2.2624 -2.0930 -2.0930 -2.0302 -2.0302 -1.9271 -1.9271 -1.9106 -1.9106 -1.8255 -1.8255 -1.4695 -1.4695 -1.4235 -1.4235 -1.3485 -1.3485 -1.3156 -1.3156 -1.1225 -1.1225 -1.0506 -1.0506 -1.0037 -1.0037 -0.9320 -0.9320 -0.9206 -0.9206 -0.9070 -0.9070 -0.7546 -0.7546 -0.7327 -0.7327 -0.5814 -0.5814 -0.5212 -0.5212 -0.4108 -0.4108 -0.2532 -0.2532 -0.2077 -0.2077 -0.1818 -0.1818 -0.1427 -0.1427 -0.1289 -0.1289 0.0794 0.0794 0.1057 0.1057 0.1405 0.1405 0.2105 0.2105 0.2443 0.2443 0.3162 0.3162 0.4059 0.4059 0.4375 0.4375 0.4751 0.4751 0.4949 0.4949 0.6038 0.6038 0.6416 0.6416 0.6879 0.6879 0.7126 0.7126 0.7354 0.7354 0.7387 0.7387 0.8033 0.8033 0.8133 0.8133 1.0001 1.0001 1.0427 1.0427 1.7994 1.7994 1.8070 1.8070 5.3180 5.3180 5.6793 5.6793 6.0736 6.0736 6.1759 6.1759 6.9164 6.9164 7.1104 7.1104 7.3618 7.3618 7.4694 7.4694 8.0993 8.0993 8.1667 8.1667 8.2269 8.2269 8.4404 8.4404 8.5639 8.5639 8.6718 8.6718 8.7403 8.7403 9.1390 9.1390 9.3322 9.3323 9.4109 9.4111 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 0.3795 0.3795 0.2590 0.2590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2019 ( 21074 PWs) bands (ev): -13.6762 -13.6762 -13.6503 -13.6503 -13.3955 -13.3955 -13.3856 -13.3856 -13.3715 -13.3715 -13.3678 -13.3678 -13.3108 -13.3108 -13.3051 -13.3051 -13.2084 -13.2084 -13.1973 -13.1973 -13.1438 -13.1438 -13.1397 -13.1397 -13.0617 -13.0617 -13.0596 -13.0596 -13.0247 -13.0247 -13.0162 -13.0162 -12.4040 -12.4040 -12.4010 -12.4010 -12.3920 -12.3920 -12.3873 -12.3873 -12.2951 -12.2951 -12.2921 -12.2921 -12.2883 -12.2883 -12.2875 -12.2875 -11.8585 -11.8585 -11.8572 -11.8572 -11.7974 -11.7974 -11.7946 -11.7946 -11.6330 -11.6330 -11.6071 -11.6071 -11.5877 -11.5877 -11.5715 -11.5715 -11.3652 -11.3652 -11.3475 -11.3475 -11.2957 -11.2957 -11.2915 -11.2915 -4.5792 -4.5792 -4.5580 -4.5580 -4.1978 -4.1978 -4.1390 -4.1390 -3.1113 -3.1113 -3.0552 -3.0552 -2.4431 -2.4431 -2.3865 -2.3865 -2.3386 -2.3386 -2.3253 -2.3253 -2.2360 -2.2360 -2.1411 -2.1411 -2.0062 -2.0062 -1.8857 -1.8857 -1.8379 -1.8379 -1.7839 -1.7839 -1.6447 -1.6447 -1.5919 -1.5919 -1.3462 -1.3462 -1.3244 -1.3244 -1.1788 -1.1788 -1.1281 -1.1281 -0.9370 -0.9370 -0.8521 -0.8521 -0.8115 -0.8115 -0.7946 -0.7946 -0.7469 -0.7469 -0.6987 -0.6987 -0.5806 -0.5806 -0.5019 -0.5019 -0.3861 -0.3861 -0.3050 -0.3050 -0.2513 -0.2513 -0.2215 -0.2215 -0.1312 -0.1312 -0.1199 -0.1199 0.0809 0.0809 0.1114 0.1114 0.1600 0.1600 0.2062 0.2062 0.2573 0.2573 0.3232 0.3232 0.3776 0.3776 0.4196 0.4196 0.4986 0.4986 0.5342 0.5342 0.6182 0.6182 0.6372 0.6372 0.6568 0.6568 0.6740 0.6740 0.7241 0.7241 0.7392 0.7392 0.7840 0.7840 0.8160 0.8160 1.0086 1.0086 1.0316 1.0316 1.7968 1.7968 1.8006 1.8006 5.4549 5.4549 5.6298 5.6298 6.0550 6.0550 6.0881 6.0881 6.9646 6.9646 7.0499 7.0499 7.4714 7.4714 7.5385 7.5385 8.0516 8.0516 8.1885 8.1885 8.2569 8.2569 8.4750 8.4750 8.5212 8.5212 8.6639 8.6639 8.7946 8.7946 9.0342 9.0342 9.1719 9.1720 9.3216 9.3218 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 0.4252 0.4252 0.3592 0.3592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830-0.0193 ( 21035 PWs) bands (ev): -13.6665 -13.6665 -13.6240 -13.6240 -13.3989 -13.3989 -13.3885 -13.3885 -13.3796 -13.3796 -13.3731 -13.3731 -13.3124 -13.3124 -13.3035 -13.3035 -13.2053 -13.2053 -13.1794 -13.1794 -13.1564 -13.1564 -13.1425 -13.1425 -13.0654 -13.0654 -13.0511 -13.0511 -13.0344 -13.0344 -13.0184 -13.0184 -12.4065 -12.4065 -12.4004 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0.3555 0.4024 0.4024 0.4488 0.4488 0.4712 0.4712 0.5340 0.5340 0.6029 0.6029 0.6348 0.6348 0.6692 0.6692 0.7191 0.7191 0.7487 0.7487 0.7588 0.7588 0.7966 0.7966 1.0090 1.0090 1.0316 1.0316 1.7871 1.7871 1.8013 1.8013 5.5412 5.5412 5.6332 5.6332 6.1164 6.1164 6.1467 6.1467 6.9123 6.9123 7.1848 7.1848 7.4065 7.4065 7.4825 7.4825 7.9006 7.9006 8.1192 8.1192 8.3036 8.3036 8.5153 8.5153 8.6317 8.6317 8.6684 8.6684 8.7750 8.7750 9.0299 9.0299 9.0839 9.0839 9.2726 9.2726 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2830 0.1826 ( 21086 PWs) bands (ev): -13.6593 -13.6593 -13.6319 -13.6319 -13.3972 -13.3972 -13.3871 -13.3871 -13.3798 -13.3798 -13.3754 -13.3754 -13.3122 -13.3122 -13.3038 -13.3038 -13.2040 -13.2040 -13.1828 -13.1828 -13.1546 -13.1546 -13.1420 -13.1420 -13.0639 -13.0639 -13.0525 -13.0525 -13.0332 -13.0332 -13.0208 -13.0208 -12.4069 -12.4069 -12.3993 -12.3993 -12.3944 -12.3944 -12.3867 -12.3867 -12.2947 -12.2947 -12.2931 -12.2931 -12.2894 -12.2894 -12.2859 -12.2859 -11.8689 -11.8689 -11.8657 -11.8657 -11.7986 -11.7986 -11.7947 -11.7947 -11.6333 -11.6333 -11.6118 -11.6118 -11.5931 -11.5931 -11.5632 -11.5632 -11.3588 -11.3588 -11.3454 -11.3454 -11.3063 -11.3063 -11.2972 -11.2972 -4.5639 -4.5639 -4.5503 -4.5503 -4.1942 -4.1942 -4.1532 -4.1532 -3.0871 -3.0871 -3.0412 -3.0412 -2.4273 -2.4273 -2.4047 -2.4047 -2.3553 -2.3553 -2.3198 -2.3198 -2.2354 -2.2354 -2.1519 -2.1519 -2.0006 -2.0006 -1.9522 -1.9522 -1.9320 -1.9320 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7070 0.7070 0.2796 0.2796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830-0.2212 ( 21029 PWs) bands (ev): -13.6534 -13.6534 -13.6382 -13.6382 -13.3947 -13.3947 -13.3894 -13.3894 -13.3793 -13.3793 -13.3760 -13.3760 -13.3107 -13.3107 -13.3050 -13.3050 -13.2000 -13.2000 -13.1880 -13.1880 -13.1576 -13.1576 -13.1386 -13.1386 -13.0634 -13.0634 -13.0505 -13.0505 -13.0319 -13.0319 -13.0232 -13.0232 -12.4067 -12.4067 -12.3998 -12.3998 -12.3924 -12.3924 -12.3883 -12.3883 -12.2959 -12.2959 -12.2913 -12.2913 -12.2893 -12.2893 -12.2864 -12.2864 -11.8705 -11.8705 -11.8637 -11.8637 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0.7920 0.9873 0.9873 1.0327 1.0327 1.7697 1.7697 1.8101 1.8101 5.5790 5.5790 5.6711 5.6711 5.9930 5.9930 6.1626 6.1626 7.0034 7.0034 7.0750 7.0750 7.4830 7.4830 7.5372 7.5372 8.0093 8.0093 8.0500 8.0500 8.1977 8.1977 8.5716 8.5716 8.5790 8.5790 8.6396 8.6396 8.9221 8.9221 9.0402 9.0402 9.0892 9.0892 9.2212 9.2212 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 0.8445 0.8445 0.2179 0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5659 0.0386 ( 21094 PWs) bands (ev): -13.6414 -13.6414 -13.6102 -13.6102 -13.4071 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8801 0.8801 0.1452 0.1452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5659 0.2404 ( 21075 PWs) bands (ev): -13.6338 -13.6338 -13.6182 -13.6182 -13.4046 -13.4046 -13.4012 -13.4012 -13.3797 -13.3797 -13.3768 -13.3768 -13.3104 -13.3104 -13.3057 -13.3057 -13.1879 -13.1879 -13.1755 -13.1755 -13.1635 -13.1635 -13.1524 -13.1524 -13.0577 -13.0577 -13.0472 -13.0472 -13.0380 -13.0380 -13.0336 -13.0336 -12.4065 -12.4065 -12.4032 -12.4032 -12.3922 -12.3922 -12.3883 -12.3883 -12.2954 -12.2954 -12.2931 -12.2931 -12.2876 -12.2876 -12.2868 -12.2868 -11.8781 -11.8781 -11.8739 -11.8739 -11.8012 -11.8012 -11.7952 -11.7952 -11.6408 -11.6408 -11.6114 -11.6114 -11.5830 -11.5830 -11.5684 -11.5684 -11.3532 -11.3532 -11.3334 -11.3334 -11.3167 -11.3167 -11.3115 -11.3115 -4.5648 -4.5648 -4.5249 -4.5249 -4.2179 -4.2179 -4.1405 -4.1405 -3.0603 -3.0603 -3.0386 -3.0386 -2.4249 -2.4249 -2.3995 -2.3995 -2.3451 -2.3451 -2.3276 -2.3276 -2.2662 -2.2662 -2.1428 -2.1428 -2.0585 -2.0585 -1.9492 -1.9492 -1.9237 -1.9237 -1.7223 -1.7223 -1.6703 -1.6703 -1.6358 -1.6358 -1.2840 -1.2840 -1.2507 -1.2507 -0.9912 -0.9912 -0.9480 -0.9480 -0.8746 -0.8746 -0.8301 -0.8301 -0.8128 -0.8128 -0.7061 -0.7061 -0.6815 -0.6815 -0.6410 -0.6410 -0.6107 -0.6107 -0.4481 -0.4481 -0.3476 -0.3476 -0.3152 -0.3152 -0.2841 -0.2841 -0.2652 -0.2652 -0.1540 -0.1540 -0.1198 -0.1198 0.0819 0.0819 0.1159 0.1159 0.1655 0.1655 0.1719 0.1719 0.2363 0.2363 0.2830 0.2830 0.3568 0.3568 0.4086 0.4086 0.4258 0.4258 0.4680 0.4680 0.5056 0.5056 0.5189 0.5189 0.6280 0.6280 0.6354 0.6354 0.7247 0.7247 0.7490 0.7490 0.7846 0.7846 0.7982 0.7982 1.0137 1.0137 1.0359 1.0359 1.7801 1.7801 1.8056 1.8056 5.5927 5.5927 5.6706 5.6706 6.0914 6.0914 6.1797 6.1797 6.9492 6.9492 7.0699 7.0699 7.4647 7.4647 7.4808 7.4808 7.9046 7.9046 7.9791 7.9791 8.2811 8.2811 8.4559 8.4559 8.7262 8.7262 8.7560 8.7560 8.8559 8.8559 9.0187 9.0187 9.1848 9.1848 9.2698 9.2698 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 0.7166 0.7166 0.2795 0.2795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21068 PWs) bands (ev): -13.6631 -13.6631 -13.6364 -13.6364 -13.3993 -13.3993 -13.3909 -13.3909 -13.3728 -13.3728 -13.3707 -13.3707 -13.3101 -13.3101 -13.3041 -13.3041 -13.2051 -13.2051 -13.1812 -13.1812 -13.1651 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-0.2345 -0.2148 -0.2148 -0.0951 -0.0951 0.0334 0.0334 0.0676 0.0676 0.1268 0.1268 0.1714 0.1714 0.1810 0.1810 0.2398 0.2398 0.3760 0.3760 0.4044 0.4044 0.4353 0.4353 0.4988 0.4988 0.5543 0.5543 0.5980 0.5980 0.6254 0.6254 0.6441 0.6441 0.6995 0.6995 0.7193 0.7193 0.7537 0.7537 0.7647 0.7647 0.9401 0.9401 0.9738 0.9738 1.7831 1.7831 1.7970 1.7970 5.7276 5.7276 5.8782 5.8782 6.1501 6.1501 6.2253 6.2253 7.1436 7.1436 7.1666 7.1666 7.6737 7.6737 7.8358 7.8358 8.1298 8.1298 8.2072 8.2072 8.2549 8.2549 8.3351 8.3351 8.6202 8.6202 8.7032 8.7032 8.9040 8.9040 8.9500 8.9500 9.1807 9.1807 9.1961 9.1961 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 0.6691 0.6691 0.4221 0.4221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2019 ( 21097 PWs) bands (ev): -13.6565 -13.6565 -13.6430 -13.6430 -13.4007 -13.4007 -13.3902 -13.3902 -13.3723 -13.3723 -13.3702 -13.3702 -13.3094 -13.3094 -13.3050 -13.3050 -13.2016 -13.2016 -13.1802 -13.1802 -13.1688 -13.1688 -13.1464 -13.1464 -13.0587 -13.0587 -13.0446 -13.0446 -13.0365 -13.0365 -13.0234 -13.0234 -12.4069 -12.4069 -12.3983 -12.3983 -12.3932 -12.3932 -12.3871 -12.3871 -12.2949 -12.2949 -12.2915 -12.2915 -12.2893 -12.2893 -12.2882 -12.2882 -11.8602 -11.8602 -11.8590 -11.8590 -11.7970 -11.7970 -11.7941 -11.7941 -11.6382 -11.6382 -11.6203 -11.6203 -11.5912 -11.5912 -11.5763 -11.5763 -11.3490 -11.3490 -11.3299 -11.3299 -11.3160 -11.3160 -11.3020 -11.3020 -4.5009 -4.5009 -4.4877 -4.4877 -4.1793 -4.1793 -4.1523 -4.1523 -3.0910 -3.0910 -3.0563 -3.0563 -2.3847 -2.3847 -2.3625 -2.3625 -2.3299 -2.3299 -2.3221 -2.3221 -2.2131 -2.2131 -2.1347 -2.1347 -2.0490 -2.0490 -1.9965 -1.9965 -1.8129 -1.8129 -1.7761 -1.7761 -1.6007 -1.6007 -1.5848 -1.5848 -1.2391 -1.2391 -1.2352 -1.2352 -1.1626 -1.1626 -1.0833 -1.0833 -1.0089 -1.0089 -0.8763 -0.8763 -0.8397 -0.8397 -0.7673 -0.7673 -0.7027 -0.7027 -0.6751 -0.6751 -0.5646 -0.5646 -0.5109 -0.5109 -0.3752 -0.3752 -0.3513 -0.3513 -0.2682 -0.2682 -0.2427 -0.2427 -0.2090 -0.2090 -0.1524 -0.1524 0.0756 0.0756 0.1097 0.1097 0.1391 0.1391 0.1654 0.1654 0.2204 0.2204 0.2550 0.2550 0.3563 0.3563 0.4008 0.4008 0.4390 0.4390 0.4778 0.4778 0.5069 0.5069 0.5623 0.5623 0.5966 0.5966 0.6386 0.6386 0.6885 0.6885 0.7316 0.7316 0.7476 0.7476 0.7727 0.7727 0.9522 0.9522 0.9696 0.9696 1.7851 1.7851 1.7927 1.7927 5.7961 5.7961 5.8643 5.8643 6.1540 6.1540 6.1901 6.1901 7.1550 7.1550 7.1887 7.1887 7.6390 7.6390 7.8000 7.8000 8.1109 8.1109 8.2543 8.2543 8.2872 8.2872 8.4820 8.4820 8.5709 8.5709 8.7872 8.7872 8.9251 8.9251 9.0002 9.0002 9.0559 9.0559 9.2181 9.2181 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 0.6373 0.6373 0.5004 0.5004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830-0.0193 ( 21062 PWs) bands (ev): -13.6447 -13.6447 -13.6231 -13.6231 -13.3982 -13.3982 -13.3912 -13.3912 -13.3823 -13.3823 -13.3784 -13.3784 -13.3092 -13.3092 -13.3042 -13.3042 -13.2003 -13.2003 -13.1816 -13.1816 -13.1615 -13.1615 -13.1454 -13.1454 -13.0584 -13.0584 -13.0473 -13.0473 -13.0393 -13.0393 -13.0243 -13.0243 -12.4062 -12.4062 -12.4008 -12.4008 -12.3930 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0.4384 0.4571 0.4571 0.5046 0.5046 0.5407 0.5407 0.5893 0.5893 0.6142 0.6142 0.6254 0.6254 0.6691 0.6691 0.6894 0.6894 0.7300 0.7300 0.7537 0.7537 0.9507 0.9507 0.9733 0.9733 1.7864 1.7864 1.7970 1.7970 5.8313 5.8313 5.8468 5.8468 6.1856 6.1856 6.2144 6.2144 7.1132 7.1132 7.2040 7.2040 7.6474 7.6474 7.8007 7.8007 8.0195 8.0195 8.1983 8.1983 8.3179 8.3179 8.4905 8.4905 8.6275 8.6275 8.7265 8.7265 8.8143 8.8143 8.8667 8.8667 9.1939 9.1939 9.2435 9.2435 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 0.6139 0.6139 0.4219 0.4219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830 0.1826 ( 21071 PWs) bands (ev): -13.6410 -13.6410 -13.6267 -13.6267 -13.3985 -13.3985 -13.3903 -13.3903 -13.3820 -13.3820 -13.3789 -13.3789 -13.3093 -13.3093 -13.3045 -13.3045 -13.1972 -13.1972 -13.1767 -13.1767 -13.1642 -13.1642 -13.1512 -13.1512 -13.0577 -13.0577 -13.0471 -13.0471 -13.0391 -13.0391 -13.0261 -13.0261 -12.4062 -12.4062 -12.4015 -12.4015 -12.3918 -12.3918 -12.3881 -12.3881 -12.2943 -12.2943 -12.2926 -12.2926 -12.2898 -12.2898 -12.2873 -12.2873 -11.8691 -11.8691 -11.8675 -11.8675 -11.7970 -11.7970 -11.7947 -11.7947 -11.6372 -11.6372 -11.6269 -11.6269 -11.5878 -11.5878 -11.5748 -11.5748 -11.3520 -11.3520 -11.3343 -11.3343 -11.3207 -11.3207 -11.3064 -11.3064 -4.4894 -4.4894 -4.4805 -4.4805 -4.1704 -4.1704 -4.1506 -4.1506 -3.0620 -3.0620 -3.0302 -3.0302 -2.3853 -2.3853 -2.3703 -2.3703 -2.3421 -2.3421 -2.2981 -2.2981 -2.1858 -2.1858 -2.1446 -2.1446 -2.0605 -2.0605 -2.0138 -2.0138 -1.8467 -1.8467 -1.7949 -1.7949 -1.6064 -1.6064 -1.5906 -1.5906 -1.2478 -1.2478 -1.2174 -1.2174 -1.1306 -1.1306 -0.9948 -0.9948 -0.9470 -0.9470 -0.8750 -0.8750 -0.8071 -0.8071 -0.7681 -0.7681 -0.6768 -0.6768 -0.6522 -0.6522 -0.5985 -0.5985 -0.5271 -0.5271 -0.4219 -0.4219 -0.3620 -0.3620 -0.2965 -0.2965 -0.2757 -0.2757 -0.2529 -0.2529 -0.1944 -0.1944 0.0275 0.0275 0.0713 0.0713 0.1149 0.1149 0.2270 0.2270 0.2403 0.2403 0.3107 0.3107 0.3653 0.3653 0.4029 0.4029 0.4501 0.4501 0.4688 0.4688 0.5460 0.5460 0.5827 0.5827 0.6018 0.6018 0.6185 0.6185 0.6557 0.6557 0.6986 0.6986 0.7402 0.7402 0.7746 0.7746 0.9589 0.9589 0.9711 0.9711 1.7850 1.7850 1.8028 1.8028 5.8261 5.8261 5.8826 5.8826 6.1636 6.1636 6.2088 6.2088 7.1335 7.1335 7.1793 7.1793 7.5736 7.5736 7.7261 7.7261 8.1305 8.1305 8.1630 8.1630 8.3897 8.3897 8.5607 8.5607 8.6841 8.6841 8.7232 8.7232 8.8358 8.8358 8.9627 8.9627 9.1154 9.1154 9.1543 9.1543 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 0.6384 0.6384 0.3234 0.3234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830-0.2212 ( 21082 PWs) bands (ev): -13.6378 -13.6378 -13.6299 -13.6299 -13.3998 -13.3998 -13.3901 -13.3901 -13.3812 -13.3812 -13.3787 -13.3787 -13.3090 -13.3090 -13.3046 -13.3046 -13.1950 -13.1950 -13.1781 -13.1781 -13.1696 -13.1696 -13.1478 -13.1478 -13.0570 -13.0570 -13.0468 -13.0468 -13.0375 -13.0375 -13.0278 -13.0278 -12.4073 -12.4073 -12.3996 -12.3996 -12.3924 -12.3924 -12.3883 -12.3883 -12.2949 -12.2949 -12.2918 -12.2918 -12.2896 -12.2896 -12.2878 -12.2878 -11.8701 -11.8701 -11.8662 -11.8662 -11.7980 -11.7980 -11.7941 -11.7941 -11.6399 -11.6399 -11.6142 -11.6142 -11.5950 -11.5950 -11.5786 -11.5786 -11.3510 -11.3510 -11.3293 -11.3293 -11.3230 -11.3230 -11.3088 -11.3088 -4.4954 -4.4954 -4.4685 -4.4685 -4.1856 -4.1856 -4.1404 -4.1404 -3.0554 -3.0554 -3.0357 -3.0357 -2.3787 -2.3787 -2.3748 -2.3748 -2.3335 -2.3335 -2.2993 -2.2993 -2.2443 -2.2443 -2.1346 -2.1346 -2.1002 -2.1002 -1.9660 -1.9660 -1.8263 -1.8263 -1.7692 -1.7692 -1.6206 -1.6206 -1.5784 -1.5784 -1.2626 -1.2626 -1.2075 -1.2075 -1.0823 -1.0823 -1.0742 -1.0742 -0.9379 -0.9379 -0.8687 -0.8687 -0.8167 -0.8167 -0.7718 -0.7718 -0.6846 -0.6846 -0.6336 -0.6336 -0.5931 -0.5931 -0.5503 -0.5503 -0.3964 -0.3964 -0.3509 -0.3509 -0.3282 -0.3282 -0.2688 -0.2688 -0.2193 -0.2193 -0.1586 -0.1586 -0.0182 -0.0182 0.0709 0.0709 0.1631 0.1631 0.1847 0.1847 0.1993 0.1993 0.3227 0.3227 0.3873 0.3873 0.4054 0.4054 0.4510 0.4510 0.4834 0.4834 0.5270 0.5270 0.5817 0.5817 0.6065 0.6065 0.6237 0.6237 0.6639 0.6639 0.6862 0.6862 0.7345 0.7345 0.7545 0.7545 0.9649 0.9649 0.9812 0.9812 1.7834 1.7834 1.7968 1.7968 5.8261 5.8261 5.8917 5.8917 6.1517 6.1517 6.2074 6.2074 7.1265 7.1265 7.2140 7.2140 7.5905 7.5905 7.7865 7.7865 8.0275 8.0275 8.2698 8.2698 8.4136 8.4136 8.4619 8.4619 8.5520 8.5520 8.7233 8.7233 8.8656 8.8656 8.9350 8.9350 9.2426 9.2426 9.3008 9.3008 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 0.6655 0.6655 0.4262 0.4262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5659 0.0386 ( 21026 PWs) bands (ev): -13.6240 -13.6240 -13.6082 -13.6082 -13.4043 -13.4043 -13.4013 -13.4013 -13.3834 -13.3834 -13.3810 -13.3810 -13.3089 -13.3089 -13.3041 -13.3041 -13.1917 -13.1917 -13.1870 -13.1870 -13.1536 -13.1536 -13.1492 -13.1492 -13.0585 -13.0585 -13.0500 -13.0500 -13.0352 -13.0352 -13.0319 -13.0319 -12.4059 -12.4059 -12.4020 -12.4020 -12.3931 -12.3931 -12.3885 -12.3885 -12.2955 -12.2955 -12.2917 -12.2917 -12.2903 -12.2903 -12.2871 -12.2871 -11.8789 -11.8789 -11.8738 -11.8738 -11.8003 -11.8003 -11.7948 -11.7948 -11.6507 -11.6507 -11.6232 -11.6232 -11.5871 -11.5871 -11.5705 -11.5705 -11.3572 -11.3572 -11.3378 -11.3378 -11.3190 -11.3190 -11.3111 -11.3111 -4.4906 -4.4906 -4.4443 -4.4443 -4.1997 -4.1997 -4.1272 -4.1272 -3.0344 -3.0344 -3.0010 -3.0010 -2.3828 -2.3828 -2.3622 -2.3622 -2.3471 -2.3471 -2.3150 -2.3150 -2.2600 -2.2600 -2.1444 -2.1444 -2.0755 -2.0755 -2.0360 -2.0360 -1.9008 -1.9008 -1.8242 -1.8242 -1.4538 -1.4538 -1.3900 -1.3900 -1.2611 -1.2611 -1.1399 -1.1399 -1.0918 -1.0918 -1.0341 -1.0341 -0.9283 -0.9283 -0.8968 -0.8968 -0.8504 -0.8504 -0.8320 -0.8320 -0.7259 -0.7259 -0.7037 -0.7037 -0.6265 -0.6265 -0.4602 -0.4602 -0.3917 -0.3917 -0.3619 -0.3619 -0.3405 -0.3405 -0.2777 -0.2777 -0.2620 -0.2620 -0.1963 -0.1963 -0.0331 -0.0331 0.0429 0.0429 0.1402 0.1402 0.2087 0.2087 0.2740 0.2740 0.3404 0.3404 0.3569 0.3569 0.4588 0.4588 0.4768 0.4768 0.5118 0.5118 0.5314 0.5314 0.5408 0.5408 0.5969 0.5969 0.6119 0.6119 0.6517 0.6517 0.6603 0.6603 0.7379 0.7379 0.7454 0.7454 0.9483 0.9483 0.9757 0.9757 1.7826 1.7826 1.7998 1.7998 5.8160 5.8160 5.9367 5.9367 6.1813 6.1813 6.2402 6.2402 7.1124 7.1124 7.2622 7.2622 7.5602 7.5602 7.7446 7.7446 8.0560 8.0560 8.2069 8.2069 8.3117 8.3117 8.4913 8.4913 8.6779 8.6779 8.7343 8.7343 8.9014 8.9014 9.0085 9.0085 9.0714 9.0714 9.1030 9.1030 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 0.6774 0.6774 0.3727 0.3727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5659 0.2404 ( 21051 PWs) bands (ev): -13.6202 -13.6202 -13.6119 -13.6119 -13.4038 -13.4038 -13.4019 -13.4019 -13.3836 -13.3836 -13.3802 -13.3802 -13.3085 -13.3085 -13.3052 -13.3052 -13.1894 -13.1894 -13.1751 -13.1751 -13.1639 -13.1639 -13.1538 -13.1538 -13.0558 -13.0558 -13.0480 -13.0480 -13.0409 -13.0409 -13.0315 -13.0315 -12.4054 -12.4054 -12.4032 -12.4032 -12.3918 -12.3918 -12.3894 -12.3894 -12.2944 -12.2944 -12.2925 -12.2925 -12.2899 -12.2899 -12.2875 -12.2875 -11.8777 -11.8777 -11.8751 -11.8751 -11.7988 -11.7988 -11.7959 -11.7959 -11.6389 -11.6389 -11.6208 -11.6208 -11.5901 -11.5901 -11.5775 -11.5775 -11.3515 -11.3515 -11.3389 -11.3389 -11.3225 -11.3225 -11.3158 -11.3158 -4.4843 -4.4843 -4.4613 -4.4613 -4.1761 -4.1761 -4.1398 -4.1398 -3.0265 -3.0265 -3.0095 -3.0095 -2.3773 -2.3773 -2.3675 -2.3675 -2.3360 -2.3360 -2.3185 -2.3185 -2.2092 -2.2092 -2.1409 -2.1409 -2.0731 -2.0731 -2.0119 -2.0119 -1.8557 -1.8557 -1.7782 -1.7782 -1.6153 -1.6153 -1.6021 -1.6021 -1.2349 -1.2349 -1.1710 -1.1710 -1.0513 -1.0513 -0.9993 -0.9993 -0.9250 -0.9250 -0.8986 -0.8986 -0.8169 -0.8169 -0.7610 -0.7610 -0.7062 -0.7062 -0.6694 -0.6694 -0.6086 -0.6086 -0.5341 -0.5341 -0.3794 -0.3794 -0.3542 -0.3542 -0.3093 -0.3093 -0.2897 -0.2897 -0.2280 -0.2280 -0.2018 -0.2018 -0.0347 -0.0347 0.0192 0.0192 0.1887 0.1887 0.2112 0.2112 0.2491 0.2491 0.3010 0.3010 0.3673 0.3673 0.4482 0.4482 0.4645 0.4645 0.4765 0.4765 0.5050 0.5050 0.5303 0.5303 0.5971 0.5971 0.6074 0.6074 0.6613 0.6613 0.6719 0.6719 0.7558 0.7558 0.7720 0.7720 0.9571 0.9571 0.9834 0.9834 1.7913 1.7913 1.7999 1.7999 5.8412 5.8412 5.9068 5.9068 6.1873 6.1873 6.2242 6.2242 7.1057 7.1057 7.1950 7.1950 7.5302 7.5302 7.7029 7.7029 8.0531 8.0531 8.2003 8.2003 8.4835 8.4835 8.5600 8.5600 8.6107 8.6107 8.7359 8.7359 8.9690 8.9690 9.0267 9.0267 9.0621 9.0621 9.2367 9.2367 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 0.5264 0.5264 0.3706 0.3706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.7927 ev ! total energy = -1484.66652716 Ry Harris-Foulkes estimate = -1484.66652716 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -975.71240186 Ry hartree contribution = 604.49608726 Ry xc contribution = -436.77692097 Ry ewald contribution = -676.67074609 Ry smearing contrib. (-TS) = -0.00254550 Ry convergence has been achieved in 11 iterations Writing output data file Ga2CuCl8.save init_run : 16.95s CPU 12.29s WALL ( 1 calls) electrons : 544.36s CPU 421.93s WALL ( 1 calls) Called by init_run: wfcinit : 13.82s CPU 10.12s WALL ( 1 calls) potinit : 0.38s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 415.26s CPU 352.84s WALL ( 12 calls) sum_band : 114.99s CPU 60.73s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.40s CPU 0.21s WALL ( 12 calls) newd : 13.55s CPU 7.89s WALL ( 12 calls) mix_rho : 0.61s CPU 0.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.97s CPU 1.56s WALL ( 350 calls) cegterg : 372.21s CPU 330.62s WALL ( 168 calls) Called by sum_band: sum_band:bec : 16.01s CPU 8.15s WALL ( 168 calls) addusdens : 7.88s CPU 5.29s WALL ( 12 calls) Called by *egterg: h_psi : 217.44s CPU 175.54s WALL ( 705 calls) s_psi : 41.26s CPU 41.19s WALL ( 705 calls) g_psi : 0.57s CPU 0.59s WALL ( 523 calls) cdiaghg : 62.27s CPU 63.10s WALL ( 677 calls) cegterg:over : 21.02s CPU 21.06s WALL ( 523 calls) cegterg:upda : 16.63s CPU 16.76s WALL ( 523 calls) cegterg:last : 7.34s CPU 7.36s WALL ( 168 calls) cdiaghg:chol : 4.19s CPU 4.28s WALL ( 677 calls) cdiaghg:inve : 3.10s CPU 3.21s WALL ( 677 calls) cdiaghg:para : 6.11s CPU 6.12s WALL ( 1354 calls) Called by h_psi: h_psi:vloc : 145.35s CPU 103.84s WALL ( 705 calls) h_psi:vnl : 70.11s CPU 70.19s WALL ( 705 calls) add_vuspsi : 36.32s CPU 36.45s WALL ( 705 calls) General routines calbec : 70.11s CPU 52.21s WALL ( 873 calls) fft : 1.23s CPU 0.65s WALL ( 366 calls) ffts : 0.16s CPU 0.09s WALL ( 96 calls) fftw : 181.43s CPU 119.67s WALL ( 473020 calls) interpolate : 0.37s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 66.82s CPU 50.30s WALL ( 473482 calls) PWSCF : 9m33.04s CPU 7m30.43s WALL This run was terminated on: 19:30:21 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=