Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 63 17 3906 2943 413 Max 77 64 18 3914 2960 417 Sum 5473 4543 1237 281609 212475 29833 bravais-lattice index = 14 lattice parameter (alat) = 14.3808 a.u. unit-cell volume = 2200.6117 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 386.0000 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)= 14.380815 celldm(2)= 1.000000 celldm(3)= 0.854402 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.854402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.170409 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4272011 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4272011 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2926023), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5852046), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2926023), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5852046), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2926023), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5852046), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2926023), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5852046), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 281609 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 212475 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 760, 96) NL pseudopotentials 1.37 Mb ( 380, 236) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3912) G-vector shells 0.01 Mb ( 1888) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.45 Mb ( 760, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.69 Mb ( 236, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.92163, renormalised to 80.00000 Starting wfc are 88 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 119.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.8 secs total energy = -512.40888277 Ry Harris-Foulkes estimate = -512.59546312 Ry estimated scf accuracy < 0.28943216 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 4.0 total cpu time spent up to now is 27.0 secs total energy = -512.47728872 Ry Harris-Foulkes estimate = -512.50626973 Ry estimated scf accuracy < 0.05055547 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 4.1 total cpu time spent up to now is 34.7 secs total energy = -512.48927391 Ry Harris-Foulkes estimate = -512.49301805 Ry estimated scf accuracy < 0.00759081 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 7.4 total cpu time spent up to now is 44.5 secs total energy = -512.49139767 Ry Harris-Foulkes estimate = -512.49174409 Ry estimated scf accuracy < 0.00114995 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 3.4 total cpu time spent up to now is 51.9 secs total energy = -512.49165117 Ry Harris-Foulkes estimate = -512.49164030 Ry estimated scf accuracy < 0.00001733 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 4.0 total cpu time spent up to now is 60.3 secs total energy = -512.49166076 Ry Harris-Foulkes estimate = -512.49165986 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 3.2 total cpu time spent up to now is 68.2 secs total energy = -512.49166103 Ry Harris-Foulkes estimate = -512.49166100 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.8 total cpu time spent up to now is 77.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26669 PWs) bands (ev): -71.5139 -71.5139 -71.5131 -71.5131 -38.4707 -38.4707 -38.4670 -38.4670 -38.1872 -38.1872 -38.1785 -38.1785 -38.1785 -38.1785 -38.1769 -38.1769 -15.5403 -15.5403 -15.5252 -15.5252 -10.6608 -10.6608 -10.2493 -10.2493 -10.1726 -10.1726 -10.1724 -10.1724 -9.9900 -9.9900 -9.9898 -9.9898 -4.3819 -4.3819 -4.3010 -4.3010 -3.0184 -3.0184 -3.0104 -3.0104 -2.8826 -2.8826 -2.8517 -2.8517 -0.8239 -0.8239 -0.1377 -0.1377 -0.0616 -0.0616 0.7773 0.7773 0.9080 0.9080 1.1775 1.1775 1.1978 1.1978 1.2877 1.2877 1.3839 1.3839 2.0367 2.0367 2.1070 2.1070 2.1928 2.1928 2.2886 2.2886 2.3626 2.3626 2.6557 2.6557 2.7123 2.7123 2.8285 2.8285 2.9120 2.9120 7.1487 7.1487 8.2739 8.2739 8.5878 8.5878 8.7907 8.7907 8.8108 8.8108 8.8474 8.8474 9.1037 9.1037 9.1231 9.1231 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 0.0000 0.0000 0.0000 0.0000 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 0.2926 ( 26603 PWs) bands (ev): -71.5138 -71.5138 -71.5133 -71.5133 -38.4701 -38.4701 -38.4675 -38.4675 -38.1859 -38.1859 -38.1797 -38.1797 -38.1782 -38.1782 -38.1771 -38.1771 -15.5376 -15.5376 -15.5269 -15.5269 -10.6078 -10.6078 -10.3178 -10.3178 -10.1457 -10.1457 -10.1456 -10.1456 -10.0166 -10.0166 -10.0164 -10.0164 -4.3710 -4.3710 -4.3160 -4.3160 -3.0147 -3.0147 -2.9768 -2.9768 -2.9165 -2.9165 -2.8818 -2.8818 -0.7113 -0.7113 -0.4558 -0.4558 0.4619 0.4619 0.7492 0.7492 0.8443 0.8443 0.9271 0.9271 1.0861 1.0861 1.5690 1.5690 1.6712 1.6712 1.8394 1.8394 2.1470 2.1470 2.1585 2.1585 2.3565 2.3565 2.3772 2.3772 2.5528 2.5528 2.6712 2.6712 2.8272 2.8272 2.8389 2.8389 7.7462 7.7462 7.8578 7.8578 8.3759 8.3759 8.3782 8.3782 8.9237 8.9237 8.9309 8.9310 8.9626 8.9626 8.9914 8.9914 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5852 ( 26650 PWs) bands (ev): -71.5135 -71.5135 -71.5135 -71.5135 -38.4688 -38.4688 -38.4688 -38.4688 -38.1829 -38.1829 -38.1829 -38.1829 -38.1777 -38.1777 -38.1777 -38.1777 -15.5317 -15.5317 -15.5317 -15.5317 -10.4704 -10.4704 -10.4704 -10.4704 -10.0810 -10.0810 -10.0810 -10.0810 -10.0810 -10.0810 -10.0810 -10.0810 -4.3459 -4.3459 -4.3459 -4.3459 -2.9805 -2.9805 -2.9805 -2.9805 -2.9284 -2.9284 -2.9284 -2.9284 -0.5604 -0.5604 -0.5604 -0.5604 0.7715 0.7715 0.7715 0.7715 0.8660 0.8660 0.8660 0.8660 1.1010 1.1010 1.1010 1.1010 1.9951 1.9951 1.9951 1.9951 2.0673 2.0673 2.0673 2.0673 2.4197 2.4197 2.4197 2.4197 2.6042 2.6042 2.6042 2.6042 2.7594 2.7594 2.7594 2.7594 8.0950 8.0950 8.0950 8.0950 8.5731 8.5731 8.5731 8.5731 8.5765 8.5765 8.5765 8.5765 8.9310 8.9310 8.9310 8.9310 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 26599 PWs) bands (ev): -71.5139 -71.5139 -71.5131 -71.5131 -38.4707 -38.4707 -38.4669 -38.4669 -38.1872 -38.1872 -38.1784 -38.1784 -38.1784 -38.1784 -38.1769 -38.1769 -15.5378 -15.5378 -15.5266 -15.5266 -10.6408 -10.6408 -10.2325 -10.2325 -10.1996 -10.1996 -10.1772 -10.1772 -10.0203 -10.0203 -9.9874 -9.9874 -4.3528 -4.3528 -4.2943 -4.2943 -2.9785 -2.9785 -2.9457 -2.9457 -2.8639 -2.8639 -2.8462 -2.8462 -0.6520 -0.6520 -0.1877 -0.1877 0.1040 0.1040 0.7607 0.7607 0.8955 0.8955 1.0920 1.0920 1.1264 1.1264 1.3131 1.3131 1.4113 1.4113 1.9940 1.9940 2.0514 2.0514 2.0784 2.0784 2.1215 2.1215 2.1496 2.1496 2.4634 2.4634 2.5185 2.5185 2.7109 2.7109 2.7978 2.7978 7.7332 7.7332 8.2961 8.2961 8.9626 8.9626 9.0831 9.0831 9.1769 9.1769 9.3306 9.3306 9.3844 9.3844 9.4769 9.4769 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 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2926 ( 26595 PWs) bands (ev): -71.5138 -71.5138 -71.5133 -71.5133 -38.4701 -38.4701 -38.4675 -38.4675 -38.1860 -38.1860 -38.1797 -38.1797 -38.1782 -38.1782 -38.1771 -38.1771 -15.5356 -15.5356 -15.5277 -15.5277 -10.5854 -10.5854 -10.2922 -10.2922 -10.1818 -10.1818 -10.1495 -10.1495 -10.0502 -10.0502 -10.0152 -10.0152 -4.3440 -4.3440 -4.3043 -4.3043 -2.9640 -2.9640 -2.9320 -2.9320 -2.8941 -2.8941 -2.8593 -2.8593 -0.5686 -0.5686 -0.3435 -0.3435 0.4783 0.4783 0.6638 0.6638 0.8162 0.8162 0.8805 0.8805 1.1110 1.1110 1.5362 1.5362 1.6820 1.6820 1.7512 1.7512 2.0549 2.0549 2.1078 2.1078 2.1692 2.1692 2.2319 2.2319 2.3793 2.3793 2.4896 2.4896 2.6939 2.6939 2.7286 2.7286 8.1220 8.1220 8.1875 8.1875 8.6699 8.6699 8.7222 8.7222 9.1885 9.1885 9.4207 9.4207 9.5576 9.5576 9.6102 9.6102 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5852 ( 26610 PWs) bands (ev): -71.5135 -71.5135 -71.5135 -71.5135 -38.4688 -38.4688 -38.4688 -38.4688 -38.1829 -38.1829 -38.1829 -38.1829 -38.1777 -38.1777 -38.1777 -38.1777 -15.5312 -15.5312 -15.5312 -15.5312 -10.4443 -10.4443 -10.4443 -10.4443 -10.1187 -10.1187 -10.1187 -10.1187 -10.0824 -10.0824 -10.0824 -10.0824 -4.3249 -4.3249 -4.3249 -4.3249 -2.9383 -2.9383 -2.9383 -2.9383 -2.8943 -2.8943 -2.8943 -2.8943 -0.4363 -0.4363 -0.4363 -0.4363 0.6494 0.6494 0.6494 0.6494 0.8692 0.8692 0.8692 0.8692 1.1697 1.1697 1.1697 1.1697 1.8885 1.8885 1.8885 1.8885 2.0194 2.0194 2.0194 2.0194 2.2327 2.2327 2.2327 2.2327 2.4759 2.4759 2.4759 2.4759 2.6255 2.6255 2.6255 2.6255 8.3925 8.3925 8.3925 8.3925 8.8477 8.8477 8.8477 8.8477 8.9160 8.9160 8.9160 8.9161 9.4099 9.4099 9.4099 9.4100 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 26572 PWs) bands (ev): -71.5139 -71.5139 -71.5131 -71.5131 -38.4707 -38.4707 -38.4669 -38.4669 -38.1872 -38.1872 -38.1784 -38.1784 -38.1784 -38.1784 -38.1769 -38.1769 -15.5341 -15.5341 -15.5292 -15.5292 -10.6169 -10.6169 -10.2616 -10.2616 -10.1819 -10.1819 -10.1675 -10.1675 -10.0677 -10.0677 -9.9851 -9.9851 -4.3168 -4.3168 -4.2949 -4.2949 -2.9334 -2.9334 -2.8767 -2.8767 -2.8538 -2.8538 -2.8353 -2.8353 -0.4351 -0.4351 -0.2366 -0.2366 0.2944 0.2944 0.7662 0.7662 0.8852 0.8852 0.9744 0.9744 1.0849 1.0849 1.3828 1.3828 1.4805 1.4805 1.6492 1.6492 1.7133 1.7133 1.9304 1.9304 2.0524 2.0524 2.1538 2.1538 2.2705 2.2705 2.4038 2.4038 2.6740 2.6740 2.7355 2.7355 8.2865 8.2865 8.5567 8.5567 8.9505 8.9505 9.2524 9.2524 9.4161 9.4161 9.6371 9.6371 10.1050 10.1050 10.3690 10.3690 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2926 ( 26604 PWs) bands (ev): -71.5138 -71.5138 -71.5133 -71.5133 -38.4702 -38.4702 -38.4675 -38.4675 -38.1860 -38.1860 -38.1797 -38.1797 -38.1782 -38.1782 -38.1771 -38.1771 -15.5329 -15.5329 -15.5294 -15.5294 -10.5580 -10.5580 -10.2696 -10.2696 -10.2058 -10.2058 -10.1532 -10.1532 -10.0979 -10.0979 -10.0141 -10.0141 -4.3125 -4.3125 -4.2974 -4.2974 -2.9239 -2.9239 -2.8889 -2.8889 -2.8513 -2.8513 -2.8387 -2.8387 -0.3983 -0.3983 -0.2189 -0.2189 0.4857 0.4857 0.5493 0.5493 0.8478 0.8478 0.8701 0.8701 1.1751 1.1751 1.4876 1.4876 1.5256 1.5256 1.6760 1.6760 1.7990 1.7990 1.9244 1.9244 2.1045 2.1045 2.1653 2.1653 2.2744 2.2744 2.3260 2.3260 2.6219 2.6219 2.6704 2.6704 8.5023 8.5023 8.5410 8.5410 9.1314 9.1314 9.3725 9.3725 9.4784 9.4784 9.5820 9.5820 9.7765 9.7765 9.8057 9.8057 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5852 ( 26480 PWs) bands (ev): -71.5135 -71.5135 -71.5135 -71.5135 -38.4687 -38.4687 -38.4687 -38.4687 -38.1828 -38.1828 -38.1828 -38.1828 -38.1776 -38.1776 -38.1776 -38.1776 -15.5306 -15.5306 -15.5306 -15.5306 -10.4105 -10.4105 -10.4105 -10.4105 -10.1639 -10.1639 -10.1639 -10.1639 -10.0838 -10.0838 -10.0838 -10.0838 -4.3042 -4.3042 -4.3042 -4.3042 -2.9083 -2.9083 -2.9083 -2.9083 -2.8447 -2.8447 -2.8447 -2.8447 -0.2920 -0.2920 -0.2920 -0.2920 0.5291 0.5291 0.5291 0.5291 0.9033 0.9033 0.9033 0.9033 1.2645 1.2645 1.2645 1.2645 1.6274 1.6274 1.6274 1.6274 1.9518 1.9518 1.9518 1.9518 2.1045 2.1045 2.1045 2.1045 2.3450 2.3450 2.3450 2.3450 2.5617 2.5617 2.5617 2.5617 8.7506 8.7506 8.7506 8.7506 9.2701 9.2701 9.2701 9.2701 9.2967 9.2967 9.2967 9.2967 9.5551 9.5551 9.5551 9.5551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 26606 PWs) bands (ev): -71.5139 -71.5139 -71.5131 -71.5131 -38.4707 -38.4707 -38.4669 -38.4669 -38.1872 -38.1872 -38.1784 -38.1784 -38.1784 -38.1784 -38.1769 -38.1769 -15.5342 -15.5342 -15.5292 -15.5292 -10.6167 -10.6167 -10.2381 -10.2381 -10.2185 -10.2185 -10.1704 -10.1704 -10.0361 -10.0361 -10.0008 -10.0008 -4.3181 -4.3181 -4.2933 -4.2933 -2.9265 -2.9265 -2.8779 -2.8779 -2.8611 -2.8611 -2.8358 -2.8358 -0.4296 -0.4296 -0.2378 -0.2378 0.3317 0.3317 0.7273 0.7273 0.8904 0.8904 0.9802 0.9802 1.0396 1.0396 1.3091 1.3091 1.3750 1.3750 1.8106 1.8106 1.8405 1.8405 1.9910 1.9910 2.0783 2.0783 2.1350 2.1350 2.2794 2.2794 2.3731 2.3731 2.6183 2.6183 2.6488 2.6488 8.2193 8.2193 8.5308 8.5308 9.4530 9.4530 9.4732 9.4732 9.6247 9.6247 9.7200 9.7201 9.7350 9.7350 9.9416 9.9416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2926 ( 26596 PWs) bands (ev): -71.5138 -71.5138 -71.5133 -71.5133 -38.4701 -38.4701 -38.4675 -38.4675 -38.1860 -38.1860 -38.1798 -38.1798 -38.1782 -38.1782 -38.1771 -38.1771 -15.5329 -15.5329 -15.5294 -15.5294 -10.5577 -10.5577 -10.2559 -10.2559 -10.2157 -10.2157 -10.1792 -10.1792 -10.0622 -10.0622 -10.0278 -10.0278 -4.3133 -4.3133 -4.2963 -4.2963 -2.9145 -2.9145 -2.8821 -2.8821 -2.8664 -2.8664 -2.8425 -2.8425 -0.3882 -0.3882 -0.2168 -0.2168 0.5102 0.5102 0.5816 0.5816 0.7789 0.7789 0.8197 0.8197 1.1087 1.1087 1.5152 1.5152 1.5715 1.5715 1.7477 1.7477 1.8295 1.8295 2.0277 2.0277 2.0406 2.0406 2.1739 2.1739 2.2692 2.2692 2.3604 2.3604 2.5450 2.5450 2.5935 2.5935 8.4798 8.4798 8.6373 8.6373 9.0904 9.0904 9.2541 9.2541 9.7393 9.7393 9.7988 9.7988 9.9488 9.9488 9.9759 9.9760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5852 ( 26548 PWs) bands (ev): -71.5135 -71.5135 -71.5135 -71.5135 -38.4688 -38.4688 -38.4688 -38.4688 -38.1829 -38.1829 -38.1829 -38.1829 -38.1776 -38.1776 -38.1776 -38.1776 -15.5306 -15.5306 -15.5306 -15.5306 -10.4098 -10.4098 -10.4094 -10.4094 -10.1680 -10.1680 -10.1676 -10.1676 -10.0807 -10.0807 -10.0807 -10.0807 -4.3054 -4.3054 -4.3025 -4.3025 -2.9028 -2.9028 -2.8925 -2.8925 -2.8588 -2.8588 -2.8548 -2.8548 -0.2960 -0.2960 -0.2746 -0.2746 0.5666 0.5666 0.5699 0.5699 0.7629 0.7629 0.8635 0.8635 1.2260 1.2260 1.2827 1.2827 1.6984 1.6984 1.7409 1.7409 1.9539 1.9539 2.0075 2.0075 2.0980 2.0980 2.1319 2.1319 2.3277 2.3277 2.3425 2.3425 2.4594 2.4594 2.5128 2.5128 8.7481 8.7481 8.7751 8.7751 9.2883 9.2883 9.2941 9.2941 9.3340 9.3340 9.3356 9.3356 9.7941 9.7941 9.8060 9.8060 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 0.0000 0.0000 0.0000 0.0000 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 5.2751 ev ! total energy = -512.49166104 Ry Harris-Foulkes estimate = -512.49166104 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -314.47526096 Ry hartree contribution = 176.31675870 Ry xc contribution = -100.33219015 Ry ewald contribution = -274.00096863 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsMgBr3.save init_run : 2.53s CPU 2.76s WALL ( 1 calls) electrons : 71.99s CPU 72.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.90s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 62.38s CPU 63.00s WALL ( 9 calls) sum_band : 7.72s CPU 7.83s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.12s WALL ( 9 calls) newd : 1.76s CPU 1.77s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 228 calls) cegterg : 58.12s CPU 58.66s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.14s WALL ( 108 calls) addusdens : 0.18s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 38.50s CPU 39.00s WALL ( 582 calls) s_psi : 1.51s CPU 1.57s WALL ( 582 calls) g_psi : 0.07s CPU 0.09s WALL ( 462 calls) cdiaghg : 11.08s CPU 11.10s WALL ( 558 calls) cegterg:over : 3.04s CPU 3.03s WALL ( 462 calls) cegterg:upda : 2.68s CPU 2.67s WALL ( 462 calls) cegterg:last : 0.88s CPU 0.88s WALL ( 108 calls) cdiaghg:chol : 0.50s CPU 0.52s WALL ( 558 calls) cdiaghg:inve : 0.38s CPU 0.36s WALL ( 558 calls) cdiaghg:para : 0.63s CPU 0.71s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 33.18s CPU 33.66s WALL ( 582 calls) h_psi:vnl : 5.20s CPU 5.23s WALL ( 582 calls) add_vuspsi : 2.76s CPU 2.76s WALL ( 582 calls) General routines calbec : 3.23s CPU 3.28s WALL ( 690 calls) fft : 0.30s CPU 0.31s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 36.96s CPU 37.59s WALL ( 138700 calls) interpolate : 0.12s CPU 0.13s WALL ( 72 calls) Parallel routines fft_scatter : 19.35s CPU 19.40s WALL ( 139045 calls) PWSCF : 1m20.36s CPU 1m24.97s WALL This run was terminated on: 4:16:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=