Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:20 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 135 95 25 9713 5799 797 Max 136 96 26 9717 5828 804 Sum 4863 3439 911 349719 209289 28749 bravais-lattice index = 14 lattice parameter (alat) = 13.3948 a.u. unit-cell volume = 4969.1112 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 13.394756 celldm(2)= 1.312082 celldm(3)= 1.575844 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 1.312082 0.000000 ) a(3) = ( 0.000000 0.000000 1.575844 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.762147 -0.000000 ) b(3) = ( 0.000000 0.000000 0.634580 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Rb 9.00 85.46780 Rb( 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 ) ( -0.6560410 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7879222 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6560410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7879222 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.6560410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7879222 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6560410 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7879222 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2115268), wk = 0.0740741 k( 3) = ( 0.0000000 0.2540492 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2540492 0.2115268), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2115268), wk = 0.1481481 k( 7) = ( 0.3333333 0.2540492 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2540492 0.2115268), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 349719 G-vectors FFT dimensions: ( 72, 96, 120) Smooth grid: 209289 G-vectors FFT dimensions: ( 60, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.43 Mb ( 1484, 240) NL pseudopotentials 9.24 Mb ( 742, 816) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 9715) G-vector shells 0.04 Mb ( 4837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.74 Mb ( 1484, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 5.98 Mb ( 816, 2, 240) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 199.89765, renormalised to 200.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 6.1 total cpu time spent up to now is 66.7 secs total energy = -1476.84294825 Ry Harris-Foulkes estimate = -1477.30585024 Ry estimated scf accuracy < 0.72011120 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 3.9 total cpu time spent up to now is 98.2 secs total energy = -1476.99654483 Ry Harris-Foulkes estimate = -1477.18145416 Ry estimated scf accuracy < 0.32444281 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.9 total cpu time spent up to now is 129.2 secs total energy = -1477.07898434 Ry Harris-Foulkes estimate = -1477.09126351 Ry estimated scf accuracy < 0.02498949 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 8.0 total cpu time spent up to now is 170.1 secs total energy = -1477.08519458 Ry Harris-Foulkes estimate = -1477.08558225 Ry estimated scf accuracy < 0.00171882 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-07, avg # of iterations = 3.8 total cpu time spent up to now is 198.2 secs total energy = -1477.08552945 Ry Harris-Foulkes estimate = -1477.08556766 Ry estimated scf accuracy < 0.00008735 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 222.7 secs total energy = -1477.08555688 Ry Harris-Foulkes estimate = -1477.08555589 Ry estimated scf accuracy < 0.00000384 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.5 total cpu time spent up to now is 251.0 secs total energy = -1477.08555825 Ry Harris-Foulkes estimate = -1477.08555813 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 276.4 secs total energy = -1477.08555834 Ry Harris-Foulkes estimate = -1477.08555832 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 302.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26157 PWs) bands (ev): -23.3827 -23.3827 -23.3822 -23.3822 -23.3821 -23.3821 -23.3819 -23.3819 -13.0949 -13.0949 -13.0907 -13.0907 -13.0720 -13.0720 -13.0660 -13.0660 -13.0579 -13.0579 -13.0535 -13.0535 -13.0490 -13.0490 -13.0372 -13.0372 -13.0070 -13.0070 -12.9340 -12.9340 -12.9254 -12.9254 -12.9113 -12.9113 -12.8999 -12.8999 -12.8855 -12.8855 -12.8717 -12.8717 -12.8494 -12.8494 -12.1230 -12.1230 -12.1187 -12.1187 -12.1172 -12.1172 -12.1149 -12.1149 -12.0994 -12.0994 -12.0965 -12.0965 -12.0948 -12.0948 -12.0941 -12.0941 -11.4084 -11.4084 -11.3889 -11.3889 -11.3607 -11.3607 -11.3600 -11.3600 -11.3550 -11.3550 -11.3385 -11.3385 -11.3265 -11.3265 -11.3166 -11.3166 -11.2515 -11.2515 -11.2508 -11.2508 -11.2324 -11.2324 -11.2149 -11.2149 -8.0739 -8.0739 -8.0723 -8.0723 -8.0692 -8.0692 -8.0622 -8.0622 -7.2144 -7.2144 -7.2087 -7.2087 -7.2077 -7.2077 -7.2062 -7.2062 -7.1942 -7.1942 -7.1939 -7.1939 -7.1935 -7.1935 -7.1741 -7.1741 -4.3136 -4.3136 -4.2746 -4.2746 -4.0322 -4.0322 -3.9791 -3.9791 -1.9139 -1.9139 -1.8330 -1.8330 -1.7623 -1.7623 -1.7356 -1.7356 -1.7263 -1.7263 -1.5780 -1.5780 -1.5732 -1.5732 -1.5671 -1.5671 -1.5069 -1.5069 -1.3514 -1.3514 -1.2948 -1.2948 -1.1747 -1.1747 -0.5292 -0.5292 -0.5285 -0.5285 -0.5176 -0.5176 -0.4565 -0.4565 -0.3000 -0.3000 -0.2532 -0.2532 -0.2438 -0.2438 -0.1570 -0.1570 -0.1489 -0.1489 -0.1089 -0.1089 -0.0947 -0.0947 -0.0895 -0.0895 0.0307 0.0307 0.0730 0.0730 0.0866 0.0866 0.1756 0.1756 0.2377 0.2377 0.2858 0.2858 0.3831 0.3831 0.3898 0.3898 0.4378 0.4378 0.4437 0.4437 0.4560 0.4560 0.4987 0.4987 0.4998 0.4998 0.5177 0.5177 0.5518 0.5518 0.5869 0.5869 0.5887 0.5887 0.6480 0.6480 0.6826 0.6826 0.7284 0.7284 5.5265 5.5265 5.9697 5.9697 6.6360 6.6360 6.6643 6.6643 7.2239 7.2239 7.8665 7.8665 8.0562 8.0562 8.1177 8.1177 8.1950 8.1950 8.2830 8.2830 8.3016 8.3016 8.3499 8.3499 8.5107 8.5108 8.6110 8.6110 8.6644 8.6644 8.7358 8.7358 8.8098 8.8098 8.9779 8.9779 9.0155 9.0155 9.1135 9.1135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 ( 26198 PWs) bands (ev): -23.3825 -23.3825 -23.3823 -23.3823 -23.3821 -23.3821 -23.3820 -23.3820 -13.0926 -13.0926 -13.0903 -13.0903 -13.0740 -13.0740 -13.0714 -13.0714 -13.0577 -13.0577 -13.0564 -13.0564 -13.0442 -13.0442 -13.0391 -13.0391 -12.9877 -12.9877 -12.9513 -12.9513 -12.9237 -12.9237 -12.9184 -12.9184 -12.8979 -12.8979 -12.8938 -12.8938 -12.8574 -12.8574 -12.8501 -12.8501 -12.1223 -12.1223 -12.1204 -12.1204 -12.1161 -12.1161 -12.1152 -12.1152 -12.0989 -12.0989 -12.0974 -12.0974 -12.0945 -12.0945 -12.0941 -12.0941 -11.4027 -11.4027 -11.3911 -11.3911 -11.3647 -11.3647 -11.3609 -11.3609 -11.3502 -11.3502 -11.3404 -11.3404 -11.3237 -11.3237 -11.3181 -11.3181 -11.2561 -11.2561 -11.2524 -11.2524 -11.2264 -11.2264 -11.2177 -11.2177 -8.0741 -8.0741 -8.0726 -8.0726 -8.0671 -8.0671 -8.0635 -8.0635 -7.2111 -7.2111 -7.2086 -7.2086 -7.2066 -7.2066 -7.2041 -7.2041 -7.1987 -7.1987 -7.1981 -7.1981 -7.1873 -7.1873 -7.1782 -7.1782 -4.2954 -4.2954 -4.2731 -4.2731 -4.0349 -4.0349 -4.0053 -4.0053 -1.8816 -1.8816 -1.8466 -1.8466 -1.7773 -1.7773 -1.7063 -1.7063 -1.6638 -1.6638 -1.6476 -1.6476 -1.6295 -1.6295 -1.5962 -1.5962 -1.4540 -1.4540 -1.3410 -1.3410 -1.2827 -1.2827 -1.2019 -1.2019 -0.5175 -0.5175 -0.5028 -0.5028 -0.4663 -0.4663 -0.4125 -0.4125 -0.3796 -0.3796 -0.2742 -0.2742 -0.2306 -0.2306 -0.1668 -0.1668 -0.1316 -0.1316 -0.1290 -0.1290 -0.0613 -0.0613 -0.0074 -0.0074 0.0072 0.0072 0.0439 0.0439 0.1313 0.1313 0.1673 0.1673 0.1837 0.1837 0.3320 0.3320 0.3522 0.3522 0.3780 0.3780 0.3858 0.3858 0.4424 0.4424 0.4626 0.4626 0.4740 0.4740 0.4946 0.4946 0.5109 0.5109 0.5427 0.5427 0.5686 0.5686 0.6194 0.6194 0.6684 0.6684 0.6802 0.6802 0.7097 0.7097 5.7214 5.7214 5.9350 5.9350 6.5102 6.5102 6.5711 6.5711 7.3862 7.3862 7.6723 7.6723 7.9788 7.9788 8.0577 8.0577 8.2088 8.2088 8.2976 8.2976 8.3569 8.3569 8.4602 8.4602 8.5336 8.5336 8.5849 8.5849 8.6089 8.6089 8.7653 8.7653 8.9169 8.9169 8.9920 8.9920 9.0626 9.0626 9.1422 9.1423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2540-0.0000 ( 26154 PWs) bands (ev): -23.3826 -23.3826 -23.3823 -23.3823 -23.3821 -23.3821 -23.3820 -23.3820 -13.0927 -13.0927 -13.0882 -13.0882 -13.0752 -13.0752 -13.0720 -13.0720 -13.0635 -13.0635 -13.0568 -13.0568 -13.0438 -13.0438 -13.0401 -13.0401 -12.9736 -12.9736 -12.9418 -12.9418 -12.9177 -12.9177 -12.9124 -12.9124 -12.9097 -12.9097 -12.8860 -12.8860 -12.8721 -12.8721 -12.8641 -12.8641 -12.1212 -12.1212 -12.1193 -12.1193 -12.1170 -12.1170 -12.1156 -12.1156 -12.0988 -12.0988 -12.0969 -12.0969 -12.0951 -12.0951 -12.0938 -12.0938 -11.3883 -11.3883 -11.3832 -11.3832 -11.3760 -11.3760 -11.3567 -11.3567 -11.3521 -11.3521 -11.3317 -11.3317 -11.3289 -11.3289 -11.3273 -11.3273 -11.2573 -11.2573 -11.2421 -11.2421 -11.2331 -11.2331 -11.2213 -11.2213 -8.0744 -8.0744 -8.0733 -8.0733 -8.0680 -8.0680 -8.0645 -8.0645 -7.2150 -7.2150 -7.2130 -7.2130 -7.2068 -7.2068 -7.2047 -7.2047 -7.1965 -7.1965 -7.1946 -7.1946 -7.1893 -7.1893 -7.1796 -7.1796 -4.2345 -4.2345 -4.2200 -4.2200 -4.1088 -4.1088 -4.0592 -4.0592 -1.8390 -1.8390 -1.7865 -1.7865 -1.7735 -1.7735 -1.6629 -1.6629 -1.6385 -1.6385 -1.6266 -1.6266 -1.5311 -1.5311 -1.5214 -1.5214 -1.5141 -1.5141 -1.4140 -1.4140 -1.3974 -1.3974 -1.3495 -1.3495 -0.5557 -0.5557 -0.5082 -0.5082 -0.4603 -0.4603 -0.4115 -0.4115 -0.3214 -0.3214 -0.3005 -0.3005 -0.2547 -0.2547 -0.2369 -0.2369 -0.1272 -0.1272 -0.1038 -0.1038 -0.0346 -0.0346 -0.0042 -0.0042 0.0789 0.0789 0.0922 0.0922 0.1187 0.1187 0.1531 0.1531 0.2127 0.2127 0.2813 0.2813 0.2984 0.2984 0.3607 0.3607 0.4280 0.4280 0.4744 0.4744 0.4791 0.4791 0.4936 0.4936 0.5176 0.5176 0.5214 0.5214 0.5440 0.5440 0.5486 0.5486 0.5968 0.5968 0.6503 0.6503 0.6698 0.6698 0.7177 0.7177 5.8395 5.8395 6.1254 6.1254 6.3771 6.3771 6.4634 6.4634 7.3341 7.3341 7.7781 7.7781 8.0301 8.0301 8.1601 8.1601 8.1858 8.1858 8.2517 8.2517 8.3856 8.3856 8.4219 8.4219 8.4409 8.4409 8.5389 8.5389 8.7155 8.7155 8.7449 8.7449 8.8374 8.8374 8.8470 8.8470 8.9230 8.9230 8.9767 8.9767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2540 0.2115 ( 26214 PWs) bands (ev): -23.3825 -23.3825 -23.3823 -23.3823 -23.3822 -23.3822 -23.3820 -23.3820 -13.0911 -13.0911 -13.0884 -13.0884 -13.0770 -13.0770 -13.0741 -13.0741 -13.0616 -13.0616 -13.0581 -13.0581 -13.0422 -13.0422 -13.0402 -13.0402 -12.9633 -12.9633 -12.9411 -12.9411 -12.9327 -12.9327 -12.9205 -12.9205 -12.8974 -12.8974 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-0.1342 -0.1203 -0.1203 -0.0518 -0.0518 0.0037 0.0037 0.0275 0.0275 0.0500 0.0500 0.1234 0.1234 0.1555 0.1555 0.2273 0.2273 0.2416 0.2416 0.2901 0.2901 0.3029 0.3029 0.4447 0.4447 0.4712 0.4712 0.4876 0.4876 0.4966 0.4966 0.5116 0.5116 0.5276 0.5276 0.5556 0.5556 0.5873 0.5873 0.6051 0.6051 0.6402 0.6402 0.6711 0.6711 0.7064 0.7064 5.9606 5.9606 6.0930 6.0930 6.3615 6.3615 6.4138 6.4138 7.4413 7.4413 7.7684 7.7684 7.8363 7.8363 8.0176 8.0176 8.1670 8.1670 8.3591 8.3591 8.4195 8.4195 8.4498 8.4498 8.4787 8.4787 8.6171 8.6171 8.6788 8.6788 8.6948 8.6948 8.8262 8.8262 8.9003 8.9003 8.9367 8.9367 8.9558 8.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 k = 0.3333-0.0000-0.0000 ( 26175 PWs) bands (ev): -23.3825 -23.3825 -23.3823 -23.3823 -23.3821 -23.3821 -23.3820 -23.3820 -13.0942 -13.0942 -13.0879 -13.0879 -13.0765 -13.0765 -13.0720 -13.0720 -13.0686 -13.0686 -13.0625 -13.0625 -13.0547 -13.0547 -13.0458 -13.0458 -12.9593 -12.9593 -12.9346 -12.9346 -12.9150 -12.9150 -12.9099 -12.9099 -12.8957 -12.8957 -12.8641 -12.8641 -12.8625 -12.8625 -12.8531 -12.8531 -12.1257 -12.1257 -12.1214 -12.1214 -12.1186 -12.1186 -12.1176 -12.1176 -12.0983 -12.0983 -12.0955 -12.0955 -12.0951 -12.0951 -12.0945 -12.0945 -11.4239 -11.4239 -11.4127 -11.4127 -11.3934 -11.3934 -11.3718 -11.3718 -11.3473 -11.3473 -11.3442 -11.3442 -11.3290 -11.3290 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0.5973 0.5973 6.1268 6.1268 6.3931 6.3931 6.7466 6.7466 6.7753 6.7753 7.7618 7.7618 8.0445 8.0445 8.0813 8.0813 8.2682 8.2682 8.2956 8.2956 8.3151 8.3151 8.5216 8.5216 8.5567 8.5567 8.6280 8.6280 8.6549 8.6549 8.7282 8.7282 8.7507 8.7508 9.0504 9.0504 9.0511 9.0511 9.0694 9.0694 9.1588 9.1590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 ( 26157 PWs) bands (ev): -23.3824 -23.3824 -23.3822 -23.3822 -23.3822 -23.3822 -23.3820 -23.3820 -13.0929 -13.0929 -13.0883 -13.0883 -13.0771 -13.0771 -13.0751 -13.0751 -13.0670 -13.0670 -13.0613 -13.0613 -13.0559 -13.0559 -13.0451 -13.0451 -12.9495 -12.9495 -12.9348 -12.9348 -12.9235 -12.9235 -12.9101 -12.9101 -12.8895 -12.8895 -12.8757 -12.8757 -12.8586 -12.8586 -12.8523 -12.8523 -12.1260 -12.1260 -12.1207 -12.1207 -12.1194 -12.1194 -12.1171 -12.1171 -12.0981 -12.0981 -12.0957 -12.0957 -12.0951 -12.0951 -12.0945 -12.0945 -11.4235 -11.4235 -11.4042 -11.4042 -11.3933 -11.3933 -11.3807 -11.3807 -11.3444 -11.3444 -11.3376 -11.3376 -11.3303 -11.3303 -11.3244 -11.3244 -11.2629 -11.2629 -11.2382 -11.2382 -11.2354 -11.2354 -11.2248 -11.2248 -8.0716 -8.0716 -8.0689 -8.0689 -8.0658 -8.0658 -8.0629 -8.0629 -7.2092 -7.2092 -7.2084 -7.2084 -7.2034 -7.2034 -7.2008 -7.2008 -7.1947 -7.1947 -7.1908 -7.1908 -7.1869 -7.1869 -7.1777 -7.1777 -4.1381 -4.1381 -4.1302 -4.1302 -4.0008 -4.0008 -3.9795 -3.9795 -1.9415 -1.9415 -1.8558 -1.8558 -1.8019 -1.8019 -1.7441 -1.7441 -1.6503 -1.6503 -1.5744 -1.5744 -1.5245 -1.5245 -1.5018 -1.5018 -1.3974 -1.3974 -1.3579 -1.3579 -1.2711 -1.2711 -1.2648 -1.2648 -0.5288 -0.5288 -0.4933 -0.4933 -0.4421 -0.4421 -0.3205 -0.3205 -0.2861 -0.2861 -0.2768 -0.2768 -0.2480 -0.2480 -0.1961 -0.1961 -0.1483 -0.1483 -0.1310 -0.1310 -0.0967 -0.0967 -0.0566 -0.0566 -0.0125 -0.0125 0.0101 0.0101 0.0498 0.0498 0.0682 0.0682 0.1560 0.1560 0.2096 0.2096 0.2674 0.2674 0.3045 0.3045 0.3228 0.3228 0.3592 0.3592 0.3832 0.3832 0.4114 0.4114 0.4308 0.4308 0.4551 0.4551 0.5199 0.5199 0.5423 0.5423 0.5546 0.5546 0.5683 0.5683 0.5908 0.5908 0.6102 0.6102 6.2448 6.2448 6.3700 6.3700 6.7015 6.7015 6.7423 6.7423 7.8184 7.8184 7.9267 7.9267 8.1036 8.1036 8.2227 8.2227 8.2912 8.2912 8.3368 8.3368 8.4587 8.4587 8.5050 8.5050 8.7055 8.7055 8.7833 8.7833 8.8030 8.8030 8.8577 8.8577 8.8938 8.8938 9.0312 9.0312 9.0850 9.0850 9.1727 9.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2540-0.0000 ( 26154 PWs) bands (ev): -23.3825 -23.3825 -23.3824 -23.3824 -23.3820 -23.3820 -23.3820 -23.3820 -13.0918 -13.0918 -13.0882 -13.0882 -13.0809 -13.0809 -13.0731 -13.0731 -13.0684 -13.0684 -13.0636 -13.0636 -13.0529 -13.0529 -13.0421 -13.0421 -12.9488 -12.9488 -12.9338 -12.9338 -12.9251 -12.9251 -12.9094 -12.9094 -12.8912 -12.8912 -12.8738 -12.8738 -12.8594 -12.8594 -12.8558 -12.8558 -12.1246 -12.1246 -12.1220 -12.1220 -12.1193 -12.1193 -12.1179 -12.1179 -12.0980 -12.0980 -12.0965 -12.0965 -12.0946 -12.0946 -12.0938 -12.0938 -11.4192 -11.4192 -11.4143 -11.4143 -11.3860 -11.3860 -11.3838 -11.3838 -11.3570 -11.3570 -11.3458 -11.3458 -11.3226 -11.3226 -11.3153 -11.3153 -11.2583 -11.2583 -11.2455 -11.2455 -11.2302 -11.2302 -11.2168 -11.2168 -8.0740 -8.0740 -8.0727 -8.0727 -8.0635 -8.0635 -8.0622 -8.0622 -7.2137 -7.2137 -7.2128 -7.2128 -7.2037 -7.2037 -7.2022 -7.2022 -7.1965 -7.1965 -7.1940 -7.1940 -7.1801 -7.1801 -7.1753 -7.1753 -4.1073 -4.1073 -4.0948 -4.0948 -4.0442 -4.0442 -4.0016 -4.0016 -1.8654 -1.8654 -1.8226 -1.8226 -1.7950 -1.7950 -1.7157 -1.7157 -1.6573 -1.6573 -1.5973 -1.5973 -1.5357 -1.5357 -1.4812 -1.4812 -1.4323 -1.4323 -1.3631 -1.3631 -1.3283 -1.3283 -1.3079 -1.3079 -0.5515 -0.5515 -0.5357 -0.5357 -0.4198 -0.4198 -0.3738 -0.3738 -0.3199 -0.3199 -0.3090 -0.3090 -0.2538 -0.2538 -0.1647 -0.1647 -0.1250 -0.1250 -0.1127 -0.1127 -0.0430 -0.0430 -0.0017 -0.0017 0.0127 0.0127 0.0300 0.0300 0.0608 0.0608 0.1036 0.1036 0.1472 0.1472 0.1623 0.1623 0.1883 0.1883 0.2099 0.2099 0.3035 0.3035 0.3927 0.3927 0.4079 0.4079 0.4408 0.4408 0.4600 0.4600 0.4722 0.4722 0.5166 0.5166 0.5423 0.5423 0.5549 0.5549 0.5692 0.5692 0.6221 0.6221 0.6317 0.6317 6.3051 6.3051 6.4765 6.4765 6.6120 6.6120 6.6593 6.6593 7.8390 7.8390 8.1212 8.1212 8.2173 8.2173 8.2260 8.2260 8.2917 8.2917 8.3304 8.3304 8.3990 8.3990 8.4363 8.4363 8.4886 8.4886 8.6202 8.6202 8.6447 8.6448 8.7661 8.7661 8.8495 8.8495 8.9055 8.9055 9.0627 9.0628 9.1251 9.1251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2540 0.2115 ( 26193 PWs) bands (ev): -23.3824 -23.3824 -23.3823 -23.3823 -23.3821 -23.3821 -23.3821 -23.3821 -13.0911 -13.0911 -13.0889 -13.0889 -13.0800 -13.0800 -13.0764 -13.0764 -13.0671 -13.0671 -13.0622 -13.0622 -13.0523 -13.0523 -13.0437 -13.0437 -12.9444 -12.9444 -12.9348 -12.9348 -12.9234 -12.9234 -12.9104 -12.9104 -12.8860 -12.8860 -12.8744 -12.8744 -12.8657 -12.8657 -12.8585 -12.8585 -12.1246 -12.1246 -12.1218 -12.1218 -12.1194 -12.1194 -12.1179 -12.1179 -12.0976 -12.0976 -12.0964 -12.0964 -12.0948 -12.0948 -12.0941 -12.0941 -11.4179 -11.4179 -11.4108 -11.4108 -11.3894 -11.3894 -11.3847 -11.3847 -11.3461 -11.3461 -11.3400 -11.3400 -11.3292 -11.3292 -11.3230 -11.3230 -11.2572 -11.2572 -11.2434 -11.2434 -11.2309 -11.2309 -11.2218 -11.2218 -8.0720 -8.0720 -8.0704 -8.0704 -8.0654 -8.0654 -8.0641 -8.0641 -7.2103 -7.2103 -7.2089 -7.2089 -7.2037 -7.2037 -7.2009 -7.2009 -7.1962 -7.1962 -7.1935 -7.1935 -7.1848 -7.1848 -7.1802 -7.1802 -4.1022 -4.1022 -4.0967 -4.0967 -4.0378 -4.0378 -4.0160 -4.0160 -1.8536 -1.8536 -1.8151 -1.8151 -1.7953 -1.7953 -1.7474 -1.7474 -1.6348 -1.6348 -1.5691 -1.5691 -1.5386 -1.5386 -1.4879 -1.4879 -1.4367 -1.4367 -1.3722 -1.3722 -1.3341 -1.3341 -1.3179 -1.3179 -0.5368 -0.5368 -0.5082 -0.5082 -0.4225 -0.4225 -0.3716 -0.3716 -0.3442 -0.3442 -0.3073 -0.3073 -0.2271 -0.2271 -0.1783 -0.1783 -0.1095 -0.1095 -0.0787 -0.0787 -0.0668 -0.0668 -0.0376 -0.0376 -0.0082 -0.0082 0.0140 0.0140 0.0854 0.0854 0.1158 0.1158 0.1319 0.1319 0.1731 0.1731 0.1975 0.1975 0.2382 0.2382 0.2987 0.2987 0.3421 0.3421 0.4142 0.4142 0.4357 0.4357 0.4596 0.4596 0.4937 0.4937 0.5109 0.5109 0.5459 0.5459 0.5665 0.5665 0.5778 0.5778 0.5923 0.5923 0.6164 0.6164 6.3805 6.3805 6.4572 6.4572 6.6101 6.6101 6.6442 6.6442 7.8836 7.8836 8.0299 8.0299 8.1409 8.1409 8.1981 8.1981 8.3320 8.3320 8.3538 8.3538 8.4262 8.4262 8.4425 8.4425 8.5077 8.5077 8.6598 8.6598 8.7957 8.7957 8.8202 8.8202 8.8960 8.8960 8.9526 8.9526 8.9764 8.9764 9.0343 9.0343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0475 ev ! total energy = -1477.08555835 Ry Harris-Foulkes estimate = -1477.08555835 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -854.22950180 Ry hartree contribution = 528.20989236 Ry xc contribution = -425.71667082 Ry ewald contribution = -725.34927808 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbGaCl4.save init_run : 12.66s CPU 9.44s WALL ( 1 calls) electrons : 368.57s CPU 289.39s WALL ( 1 calls) Called by init_run: wfcinit : 9.39s CPU 7.29s WALL ( 1 calls) potinit : 0.35s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 275.87s CPU 238.50s WALL ( 10 calls) sum_band : 78.84s CPU 42.39s WALL ( 10 calls) v_of_rho : 0.82s CPU 0.43s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.78s CPU 0.41s WALL ( 10 calls) newd : 12.79s CPU 7.66s WALL ( 10 calls) mix_rho : 0.68s CPU 0.38s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.10s CPU 1.16s WALL ( 168 calls) cegterg : 247.95s CPU 224.04s WALL ( 80 calls) Called by sum_band: sum_band:bec : 8.53s CPU 4.31s WALL ( 80 calls) addusdens : 9.85s CPU 6.52s WALL ( 10 calls) Called by *egterg: h_psi : 138.25s CPU 114.14s WALL ( 394 calls) s_psi : 27.77s CPU 27.75s WALL ( 394 calls) g_psi : 0.47s CPU 0.47s WALL ( 306 calls) cdiaghg : 45.06s CPU 45.76s WALL ( 378 calls) cegterg:over : 15.07s CPU 15.03s WALL ( 306 calls) cegterg:upda : 12.31s CPU 12.51s WALL ( 306 calls) cegterg:last : 5.02s CPU 5.06s WALL ( 80 calls) cdiaghg:chol : 3.02s CPU 3.14s WALL ( 378 calls) cdiaghg:inve : 2.28s CPU 2.32s WALL ( 378 calls) cdiaghg:para : 4.52s CPU 4.55s WALL ( 756 calls) Called by h_psi: h_psi:vloc : 89.83s CPU 65.86s WALL ( 394 calls) h_psi:vnl : 46.96s CPU 47.16s WALL ( 394 calls) add_vuspsi : 23.48s CPU 23.60s WALL ( 394 calls) General routines calbec : 48.03s CPU 36.08s WALL ( 474 calls) fft : 1.90s CPU 0.97s WALL ( 304 calls) ffts : 0.16s CPU 0.10s WALL ( 80 calls) fftw : 112.24s CPU 75.20s WALL ( 248436 calls) interpolate : 0.45s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 36.87s CPU 29.14s WALL ( 248820 calls) PWSCF : 6m31.14s CPU 5m19.94s WALL This run was terminated on: 0:34:40 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=