Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:25 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 88 73 19 4892 3679 511 Max 89 74 20 4897 3712 520 Sum 6391 5305 1417 352409 265875 37107 bravais-lattice index = 14 lattice parameter (alat) = 15.4920 a.u. unit-cell volume = 2750.9906 (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)= 15.491974 celldm(2)= 1.000000 celldm(3)= 0.854355 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 0.854355 ) 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 1.170474 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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 Mg 10.00 24.30500 Mg( 1.00) I 7.00 126.90450 I( 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 ) ( 0.4271774 ) 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 0.2926185), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5852370), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2926185), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5852370), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2926185), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5852370), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2926185), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5852370), 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: 352409 G-vectors FFT dimensions: ( 100, 100, 90) Smooth grid: 265875 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 934, 96) NL pseudopotentials 2.54 Mb ( 467, 356) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 4897) G-vector shells 0.02 Mb ( 2421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.47 Mb ( 934, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.04 Mb ( 356, 2, 96) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.92130, renormalised to 80.00000 Starting wfc are 88 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 134.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 6.4 total cpu time spent up to now is 33.5 secs total energy = -533.50282016 Ry Harris-Foulkes estimate = -533.64455710 Ry estimated scf accuracy < 0.22441417 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 46.6 secs total energy = -533.54868371 Ry Harris-Foulkes estimate = -533.57231952 Ry estimated scf accuracy < 0.04047396 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 4.6 total cpu time spent up to now is 59.5 secs total energy = -533.55849766 Ry Harris-Foulkes estimate = -533.56607096 Ry estimated scf accuracy < 0.01595630 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 5.4 total cpu time spent up to now is 72.5 secs total energy = -533.56239034 Ry Harris-Foulkes estimate = -533.56250184 Ry estimated scf accuracy < 0.00071373 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-07, avg # of iterations = 6.2 total cpu time spent up to now is 86.3 secs total energy = -533.56255112 Ry Harris-Foulkes estimate = -533.56254338 Ry estimated scf accuracy < 0.00000959 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.2 total cpu time spent up to now is 101.9 secs total energy = -533.56255952 Ry Harris-Foulkes estimate = -533.56255894 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-10, avg # of iterations = 2.2 total cpu time spent up to now is 114.2 secs total energy = -533.56255970 Ry Harris-Foulkes estimate = -533.56255965 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.9 total cpu time spent up to now is 129.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33157 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0049 -39.0049 -39.0033 -39.0033 -38.7186 -38.7186 -38.7150 -38.7150 -38.7145 -38.7145 -38.7140 -38.7140 -16.1243 -16.1243 -16.1198 -16.1198 -8.5720 -8.5720 -8.0774 -8.0774 -7.9939 -7.9939 -7.9939 -7.9939 -7.7696 -7.7696 -7.7688 -7.7688 -4.9140 -4.9140 -4.8779 -4.8779 -3.5053 -3.5053 -3.4977 -3.4977 -3.4306 -3.4306 -3.4303 -3.4303 -0.6896 -0.6896 -0.1053 -0.1053 0.0662 0.0662 0.7278 0.7278 1.0689 1.0689 1.1529 1.1529 1.4806 1.4806 1.5645 1.5645 1.5962 1.5962 2.1452 2.1452 2.2674 2.2674 2.4769 2.4769 2.6134 2.6134 2.6378 2.6378 3.1908 3.1908 3.1925 3.1925 3.3124 3.3124 3.3525 3.3525 6.6898 6.6898 6.7149 6.7149 7.6461 7.6461 7.8138 7.8138 7.9685 7.9685 7.9880 7.9880 8.2452 8.2452 8.4494 8.4563 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 ( 33200 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0046 -39.0046 -39.0036 -39.0036 -38.7181 -38.7181 -38.7155 -38.7155 -38.7144 -38.7144 -38.7141 -38.7141 -16.1235 -16.1235 -16.1203 -16.1203 -8.5096 -8.5096 -8.1620 -8.1620 -7.9609 -7.9609 -7.9608 -7.9608 -7.8020 -7.8020 -7.8017 -7.8017 -4.9081 -4.9081 -4.8839 -4.8839 -3.4972 -3.4972 -3.4862 -3.4862 -3.4480 -3.4480 -3.4411 -3.4411 -0.5997 -0.5997 -0.3319 -0.3319 0.5001 0.5001 0.6837 0.6837 0.8840 0.8840 1.0656 1.0656 1.3144 1.3144 1.8308 1.8308 1.8993 1.8993 1.9188 1.9188 2.4670 2.4670 2.5118 2.5118 2.6202 2.6202 2.7212 2.7212 2.8774 2.8774 3.1874 3.1874 3.2799 3.2799 3.3298 3.3298 6.4634 6.4634 7.0802 7.0802 7.7376 7.7376 7.7396 7.7396 7.9260 7.9260 8.1050 8.1050 8.1295 8.1442 8.1488 8.5874 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 ( 33302 PWs) bands (ev): -72.0501 -72.0501 -72.0501 -72.0501 -39.0041 -39.0041 -39.0041 -39.0041 -38.7168 -38.7168 -38.7168 -38.7168 -38.7143 -38.7143 -38.7143 -38.7143 -16.1218 -16.1218 -16.1218 -16.1218 -8.3467 -8.3467 -8.3467 -8.3467 -7.8812 -7.8812 -7.8812 -7.8812 -7.8811 -7.8811 -7.8811 -7.8811 -4.8964 -4.8964 -4.8964 -4.8964 -3.4811 -3.4811 -3.4811 -3.4811 -3.4602 -3.4602 -3.4602 -3.4602 -0.4510 -0.4510 -0.4510 -0.4510 0.7063 0.7063 0.7063 0.7063 0.9684 0.9684 0.9684 0.9684 1.2968 1.2968 1.2968 1.2968 2.3355 2.3355 2.3355 2.3355 2.3922 2.3922 2.3922 2.3922 2.6353 2.6353 2.6353 2.6353 3.0190 3.0190 3.0190 3.0190 3.2492 3.2492 3.2492 3.2492 6.7584 6.7584 6.7584 6.7584 7.9338 7.9338 7.9339 7.9339 7.9407 7.9407 7.9407 7.9407 8.0783 8.0783 8.0783 8.0783 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 ( 33220 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0049 -39.0049 -39.0034 -39.0034 -38.7186 -38.7186 -38.7150 -38.7150 -38.7145 -38.7145 -38.7140 -38.7140 -16.1236 -16.1236 -16.1202 -16.1202 -8.5401 -8.5401 -8.0678 -8.0678 -8.0244 -8.0244 -8.0016 -8.0016 -7.8098 -7.8098 -7.7654 -7.7654 -4.8975 -4.8975 -4.8726 -4.8726 -3.4870 -3.4870 -3.4589 -3.4589 -3.4327 -3.4327 -3.4128 -3.4128 -0.4980 -0.4980 -0.1199 -0.1199 0.2332 0.2332 0.7196 0.7196 1.0189 1.0189 1.1708 1.1708 1.4168 1.4168 1.5913 1.5913 1.6620 1.6620 1.9539 1.9539 2.2628 2.2628 2.3264 2.3264 2.3981 2.3981 2.5209 2.5209 2.9263 2.9263 2.9386 2.9386 3.2022 3.2022 3.2254 3.2254 6.7838 6.7838 7.2932 7.2932 8.0084 8.0084 8.2082 8.2082 8.4110 8.4110 8.4316 8.4316 8.5782 8.5782 8.6325 8.6325 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 ( 33237 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0046 -39.0046 -39.0036 -39.0036 -38.7180 -38.7180 -38.7155 -38.7155 -38.7145 -38.7145 -38.7141 -38.7141 -16.1230 -16.1230 -16.1206 -16.1206 -8.4757 -8.4757 -8.1293 -8.1293 -8.0132 -8.0132 -7.9672 -7.9672 -7.8481 -7.8481 -7.8000 -7.8000 -4.8921 -4.8921 -4.8755 -4.8755 -3.4731 -3.4731 -3.4566 -3.4566 -3.4400 -3.4400 -3.4227 -3.4227 -0.4279 -0.4279 -0.2135 -0.2135 0.5269 0.5269 0.6541 0.6541 0.8722 0.8722 1.0806 1.0806 1.3449 1.3449 1.7156 1.7156 1.8397 1.8397 1.9413 1.9413 2.2996 2.2996 2.4098 2.4098 2.4671 2.4671 2.5659 2.5659 2.7341 2.7341 2.9301 2.9301 3.1464 3.1464 3.1812 3.1812 6.7322 6.7322 7.4958 7.4958 7.9580 7.9580 8.0447 8.0447 8.3020 8.3021 8.5238 8.5238 8.6340 8.6342 8.7829 8.7830 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 ( 33238 PWs) bands (ev): -72.0501 -72.0501 -72.0501 -72.0501 -39.0041 -39.0041 -39.0041 -39.0041 -38.7168 -38.7168 -38.7168 -38.7168 -38.7143 -38.7143 -38.7143 -38.7143 -16.1217 -16.1217 -16.1217 -16.1217 -8.3102 -8.3102 -8.3102 -8.3102 -7.9349 -7.9349 -7.9349 -7.9349 -7.8837 -7.8837 -7.8837 -7.8837 -4.8827 -4.8827 -4.8827 -4.8827 -3.4568 -3.4568 -3.4568 -3.4568 -3.4403 -3.4403 -3.4403 -3.4403 -0.3021 -0.3021 -0.3021 -0.3021 0.6651 0.6651 0.6651 0.6651 0.9730 0.9730 0.9730 0.9730 1.3417 1.3417 1.3417 1.3417 2.1851 2.1851 2.1851 2.1851 2.3373 2.3373 2.3373 2.3373 2.4409 2.4409 2.4409 2.4409 2.8873 2.8873 2.8873 2.8873 3.0723 3.0723 3.0723 3.0723 7.0717 7.0717 7.0717 7.0717 8.1078 8.1078 8.1078 8.1078 8.2436 8.2436 8.2437 8.2437 8.6071 8.6071 8.6071 8.6071 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 ( 33212 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0049 -39.0049 -39.0034 -39.0034 -38.7186 -38.7186 -38.7150 -38.7150 -38.7146 -38.7146 -38.7140 -38.7140 -16.1226 -16.1226 -16.1211 -16.1211 -8.4997 -8.4997 -8.1259 -8.1259 -8.0091 -8.0091 -7.9640 -7.9640 -7.8819 -7.8819 -7.7618 -7.7618 -4.8777 -4.8777 -4.8708 -4.8708 -3.4622 -3.4622 -3.4418 -3.4418 -3.4126 -3.4126 -3.4008 -3.4008 -0.2494 -0.2494 -0.1327 -0.1327 0.3899 0.3899 0.7466 0.7466 1.0500 1.0500 1.1446 1.1446 1.3724 1.3724 1.6361 1.6361 1.6417 1.6417 1.8358 1.8358 1.9350 1.9350 2.1397 2.1397 2.2177 2.2177 2.4880 2.4880 2.6941 2.6941 2.7307 2.7307 3.1658 3.1658 3.1822 3.1822 6.8730 6.8730 7.9624 7.9624 8.3456 8.3456 8.3744 8.3744 8.5142 8.5142 8.6575 8.6575 8.9284 8.9284 9.4440 9.4442 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 ( 33232 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0046 -39.0046 -39.0036 -39.0036 -38.7181 -38.7181 -38.7155 -38.7155 -38.7145 -38.7145 -38.7141 -38.7141 -16.1222 -16.1222 -16.1212 -16.1212 -8.4317 -8.4317 -8.1175 -8.1175 -8.0287 -8.0287 -7.9733 -7.9733 -7.9201 -7.9201 -7.7983 -7.7983 -4.8739 -4.8739 -4.8696 -4.8696 -3.4526 -3.4526 -3.4406 -3.4406 -3.4138 -3.4138 -3.4043 -3.4043 -0.2165 -0.2165 -0.0860 -0.0860 0.5364 0.5364 0.6186 0.6186 0.9287 0.9287 1.1440 1.1440 1.4385 1.4385 1.4889 1.4889 1.7704 1.7704 1.8176 1.8176 2.1254 2.1254 2.1812 2.1812 2.3409 2.3409 2.4308 2.4308 2.6549 2.6549 2.7435 2.7435 3.0559 3.0559 3.1235 3.1235 7.0927 7.0927 7.7762 7.7762 8.3483 8.3483 8.3506 8.3506 8.6441 8.6441 8.7510 8.7510 8.7773 8.7773 8.8321 8.8321 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 ( 33260 PWs) bands (ev): -72.0501 -72.0501 -72.0501 -72.0501 -39.0041 -39.0041 -39.0041 -39.0041 -38.7168 -38.7168 -38.7168 -38.7168 -38.7143 -38.7143 -38.7143 -38.7143 -16.1216 -16.1216 -16.1216 -16.1216 -8.2601 -8.2601 -8.2601 -8.2601 -8.0020 -8.0020 -8.0020 -8.0020 -7.8862 -7.8862 -7.8862 -7.8862 -4.8693 -4.8693 -4.8693 -4.8693 -3.4427 -3.4427 -3.4427 -3.4427 -3.4098 -3.4098 -3.4098 -3.4098 -0.1268 -0.1268 -0.1268 -0.1268 0.6224 0.6224 0.6224 0.6224 1.0089 1.0089 1.0089 1.0089 1.3936 1.3936 1.3936 1.3936 1.9234 1.9234 1.9234 1.9234 2.1668 2.1668 2.1668 2.1668 2.3702 2.3702 2.3702 2.3702 2.7617 2.7617 2.7617 2.7617 2.9820 2.9820 2.9820 2.9820 7.5036 7.5036 7.5036 7.5036 8.2435 8.2435 8.2435 8.2435 8.5553 8.5553 8.5553 8.5553 8.8103 8.8103 8.8103 8.8103 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 ( 33272 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0049 -39.0049 -39.0034 -39.0034 -38.7186 -38.7186 -38.7150 -38.7150 -38.7146 -38.7146 -38.7140 -38.7140 -16.1226 -16.1226 -16.1211 -16.1211 -8.4998 -8.4998 -8.0943 -8.0943 -8.0613 -8.0613 -7.9704 -7.9704 -7.8325 -7.8325 -7.7840 -7.7840 -4.8792 -4.8792 -4.8693 -4.8693 -3.4612 -3.4612 -3.4370 -3.4370 -3.4183 -3.4183 -3.4018 -3.4018 -0.2439 -0.2439 -0.1333 -0.1333 0.4444 0.4444 0.6953 0.6953 1.0084 1.0084 1.1727 1.1727 1.3145 1.3145 1.5273 1.5273 1.6321 1.6321 1.9012 1.9012 2.0505 2.0505 2.2230 2.2230 2.2905 2.2905 2.4552 2.4552 2.6868 2.6868 2.7730 2.7730 3.0379 3.0379 3.1179 3.1179 6.8419 6.8419 8.0402 8.0402 8.6147 8.6147 8.6205 8.6205 8.7178 8.7178 8.7681 8.7681 8.9423 8.9423 8.9968 8.9969 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 ( 33235 PWs) bands (ev): -72.0502 -72.0502 -72.0500 -72.0500 -39.0046 -39.0046 -39.0036 -39.0036 -38.7181 -38.7181 -38.7155 -38.7155 -38.7145 -38.7145 -38.7141 -38.7141 -16.1222 -16.1222 -16.1212 -16.1212 -8.4317 -8.4317 -8.0824 -8.0824 -8.0663 -8.0663 -8.0067 -8.0067 -7.8647 -7.8647 -7.8176 -7.8176 -4.8749 -4.8749 -4.8685 -4.8685 -3.4498 -3.4498 -3.4346 -3.4346 -3.4199 -3.4199 -3.4080 -3.4080 -0.2062 -0.2062 -0.0803 -0.0803 0.5607 0.5607 0.6228 0.6228 0.8713 0.8713 1.0775 1.0775 1.3544 1.3544 1.5640 1.5640 1.8124 1.8124 1.8849 1.8849 2.0909 2.0909 2.3068 2.3068 2.3601 2.3601 2.4350 2.4350 2.6644 2.6644 2.7417 2.7417 2.9681 2.9681 3.0357 3.0357 7.0629 7.0629 7.8918 7.8918 8.2874 8.2874 8.5329 8.5329 8.7410 8.7410 8.8185 8.8185 8.9814 8.9814 9.0639 9.0640 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 ( 33246 PWs) bands (ev): -72.0501 -72.0501 -72.0501 -72.0501 -39.0041 -39.0041 -39.0041 -39.0041 -38.7168 -38.7168 -38.7168 -38.7168 -38.7143 -38.7143 -38.7143 -38.7143 -16.1216 -16.1216 -16.1216 -16.1216 -8.2593 -8.2593 -8.2585 -8.2585 -8.0073 -8.0073 -8.0059 -8.0059 -7.8829 -7.8829 -7.8825 -7.8825 -4.8695 -4.8695 -4.8691 -4.8691 -3.4366 -3.4366 -3.4361 -3.4360 -3.4180 -3.4180 -3.4154 -3.4154 -0.1383 -0.1383 -0.0919 -0.0919 0.6116 0.6116 0.6525 0.6525 0.8725 0.8725 1.0503 1.0503 1.2739 1.2739 1.4741 1.4741 1.9833 1.9833 2.0240 2.0240 2.1437 2.1437 2.3136 2.3136 2.3507 2.3507 2.3594 2.3594 2.7109 2.7109 2.7867 2.7867 2.8699 2.8699 2.9261 2.9261 7.4917 7.4917 7.5100 7.5100 8.3702 8.3702 8.3985 8.3985 8.5540 8.5540 8.5592 8.5592 8.9395 8.9395 8.9526 8.9526 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 4.3746 ev ! total energy = -533.56255971 Ry Harris-Foulkes estimate = -533.56255971 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -303.78519059 Ry hartree contribution = 169.95588210 Ry xc contribution = -142.73752707 Ry ewald contribution = -256.99572416 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsMgI3.save init_run : 4.05s CPU 4.28s WALL ( 1 calls) electrons : 120.40s CPU 122.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.20s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 103.55s CPU 104.62s WALL ( 9 calls) sum_band : 14.07s CPU 14.60s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.15s WALL ( 9 calls) newd : 2.63s CPU 3.04s WALL ( 9 calls) mix_rho : 0.11s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.41s WALL ( 228 calls) cegterg : 95.98s CPU 96.63s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.82s WALL ( 108 calls) addusdens : 0.58s CPU 1.00s WALL ( 9 calls) Called by *egterg: h_psi : 72.22s CPU 72.92s WALL ( 626 calls) s_psi : 3.78s CPU 3.73s WALL ( 626 calls) g_psi : 0.10s CPU 0.11s WALL ( 506 calls) cdiaghg : 12.00s CPU 12.03s WALL ( 602 calls) cegterg:over : 3.89s CPU 3.87s WALL ( 506 calls) cegterg:upda : 3.50s CPU 3.57s WALL ( 506 calls) cegterg:last : 1.10s CPU 1.08s WALL ( 108 calls) cdiaghg:chol : 0.53s CPU 0.56s WALL ( 602 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 602 calls) cdiaghg:para : 0.75s CPU 0.77s WALL ( 1204 calls) Called by h_psi: h_psi:vloc : 62.36s CPU 63.03s WALL ( 626 calls) h_psi:vnl : 9.66s CPU 9.69s WALL ( 626 calls) add_vuspsi : 5.14s CPU 5.18s WALL ( 626 calls) General routines calbec : 5.96s CPU 5.94s WALL ( 734 calls) fft : 0.41s CPU 0.40s WALL ( 273 calls) ffts : 0.06s CPU 0.08s WALL ( 72 calls) fftw : 69.04s CPU 69.96s WALL ( 141888 calls) interpolate : 0.19s CPU 0.19s WALL ( 72 calls) Parallel routines fft_scatter : 28.98s CPU 29.58s WALL ( 142233 calls) PWSCF : 2m11.69s CPU 2m16.64s WALL This run was terminated on: 14:34:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=