Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:13:37 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 66 40 10 6184 2934 404 Max 67 41 11 6195 2971 417 Sum 4753 2917 769 445543 213001 29625 bravais-lattice index = 14 lattice parameter (alat) = 13.3982 a.u. unit-cell volume = 3479.5094 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 59.0000 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)= 13.398157 celldm(2)= 1.000000 celldm(3)= 1.670522 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 1.670522 ) 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 0.598615 ) 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 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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 ) ( 0.8352609 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1995384), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1995384), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1995384), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1995384), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 445543 G-vectors FFT dimensions: ( 90, 90, 144) Smooth grid: 213001 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 770, 192) NL pseudopotentials 3.52 Mb ( 385, 600) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6186) G-vector shells 0.02 Mb ( 2952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.02 Mb ( 770, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.52 Mb ( 600, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 159.90483, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 87.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 8.2 total cpu time spent up to now is 42.1 secs total energy = -1161.53708318 Ry Harris-Foulkes estimate = -1161.86631722 Ry estimated scf accuracy < 0.53872470 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 57.9 secs total energy = -1161.67410455 Ry Harris-Foulkes estimate = -1161.72676518 Ry estimated scf accuracy < 0.10134087 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 6.8 total cpu time spent up to now is 75.3 secs total energy = -1161.69627118 Ry Harris-Foulkes estimate = -1161.69587639 Ry estimated scf accuracy < 0.00275632 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 9.8 total cpu time spent up to now is 98.1 secs total energy = -1161.69674589 Ry Harris-Foulkes estimate = -1161.69694211 Ry estimated scf accuracy < 0.00046818 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 2.8 total cpu time spent up to now is 111.7 secs total energy = -1161.69687053 Ry Harris-Foulkes estimate = -1161.69686869 Ry estimated scf accuracy < 0.00001638 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.9 total cpu time spent up to now is 126.5 secs total energy = -1161.69687678 Ry Harris-Foulkes estimate = -1161.69687556 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 3.2 total cpu time spent up to now is 142.2 secs total energy = -1161.69687704 Ry Harris-Foulkes estimate = -1161.69687703 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 2.9 total cpu time spent up to now is 156.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26599 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2046 -38.2046 -38.2020 -38.2020 -38.2019 -38.2019 -37.9197 -37.9197 -37.9195 -37.9195 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9132 -37.9132 -37.9130 -37.9130 -37.9130 -37.9130 -21.9804 -21.9804 -21.9802 -21.9802 -21.7703 -21.7703 -21.7702 -21.7702 -11.1607 -11.1607 -10.9602 -10.9602 -10.8261 -10.8261 -10.5725 -10.5725 -10.5708 -10.5708 -10.5702 -10.5702 -10.5164 -10.5164 -10.5161 -10.5161 -10.2957 -10.2957 -10.2951 -10.2951 -10.2358 -10.2358 -10.2357 -10.2357 -6.6916 -6.6916 -6.6913 -6.6913 -6.4984 -6.4984 -6.4718 -6.4718 -5.8427 -5.8427 -5.8342 -5.8342 -5.8217 -5.8217 -5.8098 -5.8098 -5.6422 -5.6422 -5.6302 -5.6302 -5.6151 -5.6151 -5.5938 -5.5938 -1.6167 -1.6167 -1.4651 -1.4651 -0.7313 -0.7313 -0.3880 -0.3880 -0.1135 -0.1135 -0.0954 -0.0954 0.0840 0.0840 0.1042 0.1042 0.2178 0.2178 0.4198 0.4198 0.5981 0.5981 0.6304 0.6304 0.7681 0.7681 0.8000 0.8000 0.8233 0.8233 1.0326 1.0326 1.0420 1.0420 1.0519 1.0519 1.0616 1.0616 1.5376 1.5376 1.5390 1.5390 1.5985 1.5985 1.6069 1.6069 1.7963 1.7963 1.9604 1.9604 2.0023 2.0023 2.0662 2.0662 2.0733 2.0733 2.1635 2.1635 2.2251 2.2251 2.2454 2.2454 2.2640 2.2640 2.2766 2.2766 2.2894 2.2894 2.3589 2.3589 2.5093 2.5093 7.4716 7.4716 7.9216 7.9216 8.7797 8.7797 9.1161 9.1161 9.3277 9.3277 9.3310 9.3310 9.3525 9.3526 9.3548 9.3548 9.4452 9.4452 9.5309 9.5309 9.7347 9.7347 9.7426 9.7426 9.7976 9.7976 10.2014 10.2014 10.4233 10.4233 10.5311 10.5312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 26695 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2047 -38.2047 -38.2020 -38.2020 -38.2020 -38.2020 -37.9197 -37.9197 -37.9196 -37.9196 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9133 -37.9133 -37.9130 -37.9130 -37.9130 -37.9130 -21.9804 -21.9804 -21.9802 -21.9802 -21.7703 -21.7703 -21.7702 -21.7702 -11.1295 -11.1295 -11.0436 -11.0436 -10.7297 -10.7297 -10.6172 -10.6172 -10.5592 -10.5592 -10.5586 -10.5586 -10.5324 -10.5324 -10.5320 -10.5320 -10.2783 -10.2783 -10.2779 -10.2779 -10.2488 -10.2488 -10.2486 -10.2486 -6.6912 -6.6912 -6.6911 -6.6911 -6.4918 -6.4918 -6.4785 -6.4785 -5.8404 -5.8404 -5.8361 -5.8361 -5.8179 -5.8179 -5.8120 -5.8120 -5.6308 -5.6308 -5.6267 -5.6267 -5.6191 -5.6191 -5.6065 -5.6065 -1.5816 -1.5816 -1.5055 -1.5055 -0.6499 -0.6499 -0.4749 -0.4749 -0.0615 -0.0615 -0.0412 -0.0412 0.0429 0.0429 0.0657 0.0657 0.2033 0.2033 0.2449 0.2449 0.5465 0.5465 0.5641 0.5641 0.6269 0.6269 0.6504 0.6504 1.2152 1.2152 1.2209 1.2209 1.2394 1.2394 1.2412 1.2412 1.2611 1.2611 1.4793 1.4793 1.4818 1.4818 1.5169 1.5169 1.5211 1.5211 1.7778 1.7778 1.8319 1.8319 1.9238 1.9238 2.0457 2.0457 2.1001 2.1001 2.1434 2.1434 2.1919 2.1919 2.2026 2.2026 2.2480 2.2480 2.2700 2.2700 2.3242 2.3242 2.3487 2.3487 2.4627 2.4627 7.7458 7.7458 8.0327 8.0327 8.6968 8.6968 8.6977 8.6977 9.5495 9.5495 9.5663 9.5663 9.5677 9.5677 9.6082 9.6082 9.6118 9.6118 9.6630 9.6631 9.7429 9.7429 9.7781 9.7781 9.7847 9.7847 9.9437 9.9437 10.0690 10.0690 10.2719 10.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26602 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2046 -38.2046 -38.2020 -38.2020 -38.2019 -38.2019 -37.9197 -37.9197 -37.9196 -37.9196 -37.9145 -37.9145 -37.9144 -37.9144 -37.9133 -37.9133 -37.9132 -37.9132 -37.9130 -37.9130 -37.9129 -37.9129 -21.9804 -21.9804 -21.9801 -21.9801 -21.7702 -21.7702 -21.7701 -21.7701 -11.1122 -11.1122 -10.9127 -10.9127 -10.8373 -10.8373 -10.5936 -10.5936 -10.5803 -10.5803 -10.5780 -10.5780 -10.5497 -10.5497 -10.5189 -10.5189 -10.3337 -10.3337 -10.2960 -10.2960 -10.2753 -10.2753 -10.2342 -10.2342 -6.6787 -6.6787 -6.6774 -6.6774 -6.4844 -6.4844 -6.4636 -6.4636 -5.8212 -5.8212 -5.8165 -5.8165 -5.8059 -5.8059 -5.7982 -5.7982 -5.6317 -5.6317 -5.6076 -5.6076 -5.5995 -5.5995 -5.5894 -5.5894 -1.4311 -1.4311 -1.2551 -1.2551 -0.6075 -0.6075 -0.2930 -0.2930 -0.2349 -0.2349 -0.0255 -0.0255 0.0485 0.0485 0.1406 0.1406 0.2768 0.2768 0.3427 0.3427 0.4967 0.4967 0.6196 0.6196 0.7355 0.7355 0.8074 0.8074 0.8959 0.8959 0.9449 0.9449 1.0481 1.0481 1.2646 1.2646 1.2969 1.2969 1.3713 1.3713 1.3753 1.3753 1.5091 1.5091 1.5805 1.5805 1.6032 1.6032 1.6655 1.6655 1.9008 1.9008 1.9080 1.9080 1.9397 1.9397 1.9938 1.9938 2.0379 2.0379 2.0698 2.0698 2.0956 2.0956 2.1963 2.1963 2.2424 2.2424 2.2699 2.2699 2.3767 2.3767 8.0534 8.0534 8.3619 8.3619 9.1781 9.1781 9.4634 9.4634 9.5857 9.5857 9.6782 9.6782 9.7160 9.7160 9.7262 9.7262 9.8539 9.8539 9.9489 9.9489 10.0751 10.0751 10.3350 10.3350 10.3430 10.3430 10.3592 10.3592 10.5378 10.5378 10.7029 10.7029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-1.3883 -1.2998 -1.2998 -0.5558 -0.5558 -0.4181 -0.4181 -0.1436 -0.1436 -0.0284 -0.0284 0.0149 0.0149 0.1012 0.1012 0.2625 0.2625 0.3114 0.3114 0.5357 0.5357 0.6538 0.6538 0.6909 0.6909 0.7644 0.7644 0.8773 0.8773 1.0741 1.0741 1.1671 1.1671 1.2406 1.2406 1.3335 1.3335 1.3524 1.3524 1.4516 1.4516 1.4898 1.4898 1.5686 1.5686 1.6691 1.6691 1.6953 1.6953 1.8014 1.8014 1.8117 1.8117 1.9383 1.9383 1.9869 1.9869 2.0123 2.0123 2.0751 2.0751 2.1106 2.1106 2.1260 2.1260 2.2064 2.2064 2.3154 2.3154 2.3774 2.3774 8.2688 8.2688 8.4603 8.4603 9.0731 9.0731 9.1388 9.1388 9.6032 9.6032 9.8445 9.8445 9.8965 9.8965 9.9387 9.9387 10.0007 10.0007 10.0239 10.0240 10.1483 10.1483 10.2378 10.2378 10.2889 10.2889 10.3153 10.3154 10.4669 10.4670 10.5008 10.5008 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 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0.0000 0.0000 0.0000 0.0000 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 ( 26616 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2046 -38.2046 -38.2020 -38.2020 -38.2019 -38.2019 -37.9196 -37.9196 -37.9196 -37.9196 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9132 -37.9132 -37.9130 -37.9130 -37.9130 -37.9130 -21.9803 -21.9803 -21.9800 -21.9800 -21.7702 -21.7702 -21.7701 -21.7701 -11.0291 -11.0291 -10.9011 -10.9011 -10.8340 -10.8340 -10.6752 -10.6752 -10.5853 -10.5853 -10.5627 -10.5627 -10.5504 -10.5504 -10.5214 -10.5214 -10.3561 -10.3561 -10.3429 -10.3429 -10.2969 -10.2969 -10.2325 -10.2325 -6.6662 -6.6662 -6.6637 -6.6637 -6.4684 -6.4684 -6.4578 -6.4578 -5.8069 -5.8069 -5.8052 -5.8052 -5.7823 -5.7823 -5.7804 -5.7804 -5.6197 -5.6197 -5.5982 -5.5982 -5.5798 -5.5798 -5.5759 -5.5759 -1.1496 -1.1496 -0.9243 -0.9243 -0.6169 -0.6169 -0.5639 -0.5639 -0.0961 -0.0961 0.0743 0.0743 0.1653 0.1653 0.1935 0.1935 0.2002 0.2002 0.3725 0.3725 0.5817 0.5817 0.6560 0.6560 0.6859 0.6859 0.8500 0.8500 0.9651 0.9651 0.9666 0.9666 1.0376 1.0376 1.0566 1.0566 1.1661 1.1661 1.2607 1.2607 1.3010 1.3010 1.3356 1.3356 1.4777 1.4777 1.5337 1.5337 1.5841 1.5841 1.6224 1.6224 1.7565 1.7565 1.7976 1.7976 1.8175 1.8175 1.8419 1.8419 1.9487 1.9487 2.0368 2.0368 2.1161 2.1161 2.1510 2.1510 2.2620 2.2620 2.3114 2.3114 8.9502 8.9502 9.1782 9.1782 9.2757 9.2757 9.4815 9.4815 9.8138 9.8138 10.0893 10.0893 10.1999 10.1999 10.2687 10.2687 10.3662 10.3662 10.4002 10.4002 10.4214 10.4214 10.6526 10.6526 10.7703 10.7703 10.8359 10.8359 11.1221 11.1222 11.1561 11.1561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 26622 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2047 -38.2047 -38.2020 -38.2020 -38.2019 -38.2019 -37.9196 -37.9196 -37.9196 -37.9196 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9132 -37.9132 -37.9130 -37.9130 -37.9130 -37.9130 -21.9802 -21.9802 -21.9801 -21.9801 -21.7701 -21.7701 -21.7701 -21.7701 -11.0082 -11.0082 -10.9526 -10.9526 -10.7832 -10.7832 -10.7160 -10.7160 -10.5717 -10.5717 -10.5404 -10.5404 -10.5393 -10.5393 -10.5379 -10.5379 -10.3610 -10.3610 -10.3534 -10.3534 -10.2778 -10.2778 -10.2462 -10.2462 -6.6655 -6.6655 -6.6643 -6.6643 -6.4658 -6.4658 -6.4604 -6.4604 -5.8057 -5.8057 -5.8049 -5.8049 -5.7826 -5.7826 -5.7817 -5.7817 -5.6155 -5.6155 -5.6054 -5.6054 -5.5768 -5.5768 -5.5755 -5.5755 -1.0923 -1.0923 -0.9770 -0.9770 -0.6283 -0.6283 -0.6114 -0.6114 -0.0326 -0.0326 0.0372 0.0372 0.0968 0.0968 0.1503 0.1503 0.4223 0.4223 0.4301 0.4301 0.5738 0.5738 0.6558 0.6558 0.6813 0.6813 0.7789 0.7789 0.8224 0.8224 0.9833 0.9833 1.0866 1.0866 1.1039 1.1039 1.1539 1.1539 1.2241 1.2241 1.3594 1.3594 1.3738 1.3738 1.4049 1.4049 1.4648 1.4648 1.5382 1.5382 1.6416 1.6416 1.7589 1.7589 1.8321 1.8321 1.8598 1.8598 1.9440 1.9440 1.9655 1.9655 1.9885 1.9885 2.0463 2.0463 2.0822 2.0822 2.3219 2.3219 2.3368 2.3368 8.9825 8.9825 9.0684 9.0684 9.4537 9.4537 9.5586 9.5586 9.7872 9.7872 9.8320 9.8320 10.0858 10.0858 10.3652 10.3652 10.5004 10.5004 10.5207 10.5207 10.5434 10.5434 10.5962 10.5962 10.6548 10.6548 10.7792 10.7792 10.7935 10.7935 10.9425 10.9425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26648 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2047 -38.2047 -38.2020 -38.2020 -38.2019 -38.2019 -37.9196 -37.9196 -37.9196 -37.9196 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9133 -37.9133 -37.9130 -37.9130 -37.9130 -37.9130 -21.9803 -21.9803 -21.9801 -21.9801 -21.7702 -21.7702 -21.7701 -21.7701 -11.0299 -11.0299 -10.8972 -10.8972 -10.8312 -10.8312 -10.6814 -10.6814 -10.5972 -10.5972 -10.5685 -10.5685 -10.5374 -10.5374 -10.5180 -10.5180 -10.3781 -10.3781 -10.3265 -10.3265 -10.2641 -10.2641 -10.2578 -10.2578 -6.6662 -6.6662 -6.6637 -6.6637 -6.4679 -6.4679 -6.4580 -6.4580 -5.8032 -5.8032 -5.8001 -5.8001 -5.7866 -5.7866 -5.7861 -5.7861 -5.6150 -5.6150 -5.5972 -5.5972 -5.5836 -5.5836 -5.5783 -5.5783 -1.1300 -1.1300 -0.9289 -0.9289 -0.6108 -0.6108 -0.5748 -0.5748 -0.0327 -0.0327 0.0758 0.0758 0.1091 0.1091 0.1532 0.1532 0.2079 0.2079 0.4813 0.4813 0.4995 0.4995 0.5163 0.5163 0.7515 0.7515 0.7697 0.7697 0.8526 0.8526 0.9753 0.9753 1.0016 1.0016 1.0335 1.0335 1.2214 1.2214 1.3835 1.3835 1.4508 1.4508 1.5016 1.5016 1.5133 1.5133 1.5210 1.5210 1.5871 1.5871 1.6453 1.6453 1.7609 1.7609 1.7675 1.7675 1.8111 1.8111 1.8856 1.8856 1.9696 1.9696 2.0315 2.0315 2.0793 2.0793 2.1017 2.1017 2.1610 2.1610 2.2105 2.2105 8.9007 8.9007 9.0585 9.0585 9.7372 9.7372 9.7647 9.7647 9.8540 9.8540 9.9627 9.9627 10.1244 10.1244 10.2460 10.2460 10.3119 10.3119 10.4114 10.4114 10.4327 10.4327 10.4818 10.4818 10.8639 10.8639 11.0053 11.0053 11.0524 11.0524 11.0757 11.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 26610 PWs) bands (ev): -71.2597 -71.2597 -71.2597 -71.2597 -71.2591 -71.2591 -71.2591 -71.2591 -38.2047 -38.2047 -38.2047 -38.2047 -38.2020 -38.2020 -38.2019 -38.2019 -37.9196 -37.9196 -37.9196 -37.9196 -37.9145 -37.9145 -37.9145 -37.9145 -37.9133 -37.9133 -37.9133 -37.9133 -37.9130 -37.9130 -37.9130 -37.9130 -21.9802 -21.9802 -21.9801 -21.9801 -21.7701 -21.7701 -21.7701 -21.7701 -11.0087 -11.0087 -10.9517 -10.9517 -10.7777 -10.7777 -10.7136 -10.7136 -10.5832 -10.5832 -10.5588 -10.5588 -10.5373 -10.5373 -10.5329 -10.5329 -10.3560 -10.3560 -10.3329 -10.3329 -10.2690 -10.2690 -10.2658 -10.2658 -6.6657 -6.6657 -6.6640 -6.6640 -6.4654 -6.4654 -6.4605 -6.4605 -5.8012 -5.8012 -5.7995 -5.7995 -5.7879 -5.7879 -5.7872 -5.7872 -5.6121 -5.6121 -5.6028 -5.6028 -5.5822 -5.5822 -5.5767 -5.5767 -1.0828 -1.0828 -0.9821 -0.9821 -0.6011 -0.6011 -0.5830 -0.5830 -0.0340 -0.0340 0.0054 0.0054 0.0599 0.0599 0.0950 0.0950 0.3750 0.3750 0.4482 0.4482 0.5688 0.5688 0.6200 0.6200 0.7760 0.7760 0.7930 0.7930 0.8302 0.8302 0.8811 0.8811 1.0137 1.0137 1.0508 1.0508 1.2497 1.2497 1.3010 1.3010 1.3301 1.3301 1.4403 1.4403 1.5289 1.5289 1.5498 1.5498 1.5836 1.5836 1.6868 1.6868 1.7616 1.7616 1.7739 1.7739 1.8624 1.8624 1.9065 1.9065 1.9385 1.9385 1.9934 1.9934 2.0435 2.0435 2.1358 2.1358 2.2140 2.2140 2.2224 2.2224 8.9959 8.9959 9.0806 9.0806 9.5589 9.5589 9.6419 9.6419 9.8502 9.8502 9.8987 9.8987 10.0529 10.0529 10.2399 10.2399 10.4484 10.4484 10.4498 10.4498 10.6462 10.6463 10.6527 10.6527 10.7943 10.7943 10.8624 10.8624 10.9960 10.9961 11.0726 11.0727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0290 ev ! total energy = -1161.69687705 Ry Harris-Foulkes estimate = -1161.69687705 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -627.77540847 Ry hartree contribution = 355.62855437 Ry xc contribution = -278.85853161 Ry ewald contribution = -610.69149135 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbMgCl3.save init_run : 4.86s CPU 5.12s WALL ( 1 calls) electrons : 144.91s CPU 148.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.03s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 126.23s CPU 126.92s WALL ( 9 calls) sum_band : 16.10s CPU 17.16s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 2.49s CPU 3.49s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 152 calls) cegterg : 120.56s CPU 121.17s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.55s WALL ( 72 calls) addusdens : 1.41s CPU 2.34s WALL ( 9 calls) Called by *egterg: h_psi : 69.36s CPU 69.95s WALL ( 456 calls) s_psi : 9.59s CPU 9.67s WALL ( 456 calls) g_psi : 0.11s CPU 0.12s WALL ( 376 calls) cdiaghg : 28.94s CPU 29.03s WALL ( 440 calls) cegterg:over : 5.92s CPU 5.90s WALL ( 376 calls) cegterg:upda : 5.08s CPU 5.05s WALL ( 376 calls) cegterg:last : 1.75s CPU 1.73s WALL ( 72 calls) cdiaghg:chol : 1.47s CPU 1.45s WALL ( 440 calls) cdiaghg:inve : 1.12s CPU 1.13s WALL ( 440 calls) cdiaghg:para : 2.29s CPU 2.38s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 52.77s CPU 53.39s WALL ( 456 calls) h_psi:vnl : 16.26s CPU 16.26s WALL ( 456 calls) add_vuspsi : 8.36s CPU 8.35s WALL ( 456 calls) General routines calbec : 10.64s CPU 10.65s WALL ( 528 calls) fft : 0.40s CPU 0.41s WALL ( 273 calls) ffts : 0.08s CPU 0.05s WALL ( 72 calls) fftw : 59.14s CPU 59.82s WALL ( 179320 calls) interpolate : 0.14s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 30.96s CPU 31.53s WALL ( 179665 calls) PWSCF : 2m38.60s CPU 2m44.75s WALL This run was terminated on: 7:16:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=