Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:25:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 band group 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 36 22 6 6932 3302 466 Max 37 23 7 6967 3345 488 Sum 2617 1605 437 499997 239163 34673 bravais-lattice index = 14 lattice parameter (alat) = 9.2408 a.u. unit-cell volume = 3905.0769 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 232.00 number of Kohn-Sham states= 278 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)= 9.240760 celldm(2)= 1.000000 celldm(3)= 4.948875 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 4.948875 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.202066 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0673554), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.0673554), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.0673554), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.0673554), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.0673554), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.0673554), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 499997 G-vectors FFT dimensions: ( 60, 60, 288) Smooth grid: 239163 G-vectors FFT dimensions: ( 45, 45, 225) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.44 Mb ( 810, 278) NL pseudopotentials 3.24 Mb ( 405, 524) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6946) G-vector shells 0.03 Mb ( 3491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.74 Mb ( 810, 1112) Each subspace H/S matrix 0.52 Mb ( 185, 185) Each matrix 4.45 Mb ( 524, 2, 278) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 231.91570, renormalised to 232.00000 Starting wfc are 264 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 14.0 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 8.6 total cpu time spent up to now is 107.6 secs total energy = -2568.84909393 Ry Harris-Foulkes estimate = -2569.05247024 Ry estimated scf accuracy < 0.35425246 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 6.6 total cpu time spent up to now is 163.7 secs total energy = -2566.44084813 Ry Harris-Foulkes estimate = -2570.79339429 Ry estimated scf accuracy < 92.55896696 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 7.8 total cpu time spent up to now is 223.0 secs total energy = -2568.92905411 Ry Harris-Foulkes estimate = -2569.06101658 Ry estimated scf accuracy < 1.07021223 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 6.1 total cpu time spent up to now is 264.6 secs total energy = -2568.96135884 Ry Harris-Foulkes estimate = -2569.01040660 Ry estimated scf accuracy < 0.20119742 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 4.5 total cpu time spent up to now is 302.6 secs total energy = -2568.97018891 Ry Harris-Foulkes estimate = -2569.01501098 Ry estimated scf accuracy < 0.26157571 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-05, avg # of iterations = 2.8 total cpu time spent up to now is 333.3 secs total energy = -2568.98997963 Ry Harris-Foulkes estimate = -2568.99383012 Ry estimated scf accuracy < 0.04745999 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.05E-05, avg # of iterations = 6.4 total cpu time spent up to now is 372.7 secs total energy = -2568.99105939 Ry Harris-Foulkes estimate = -2568.99204971 Ry estimated scf accuracy < 0.01760887 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-06, avg # of iterations = 5.8 total cpu time spent up to now is 407.2 secs total energy = -2568.99121743 Ry Harris-Foulkes estimate = -2568.99139208 Ry estimated scf accuracy < 0.00362202 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 8.4 total cpu time spent up to now is 450.7 secs total energy = -2568.99127290 Ry Harris-Foulkes estimate = -2568.99129293 Ry estimated scf accuracy < 0.00029308 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.7 total cpu time spent up to now is 480.8 secs total energy = -2568.99128833 Ry Harris-Foulkes estimate = -2568.99129124 Ry estimated scf accuracy < 0.00003994 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 512.1 secs total energy = -2568.99129171 Ry Harris-Foulkes estimate = -2568.99129198 Ry estimated scf accuracy < 0.00000081 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 4.1 total cpu time spent up to now is 553.1 secs total energy = -2568.99129191 Ry Harris-Foulkes estimate = -2568.99129202 Ry estimated scf accuracy < 0.00000088 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 585.0 secs total energy = -2568.99129197 Ry Harris-Foulkes estimate = -2568.99129202 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 611.6 secs total energy = -2568.99129199 Ry Harris-Foulkes estimate = -2568.99129199 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-12, avg # of iterations = 4.0 total cpu time spent up to now is 649.2 secs total energy = -2568.99129199 Ry Harris-Foulkes estimate = -2568.99129200 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-12, avg # of iterations = 2.0 total cpu time spent up to now is 678.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29951 PWs) bands (ev): -67.8290 -67.8290 -67.8284 -67.8284 -67.7442 -67.7442 -67.7442 -67.7442 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9.8422 9.8422 10.0108 10.0108 10.2833 10.2833 10.3598 10.3598 10.7267 10.7267 11.1212 11.1212 11.2428 11.2428 11.2579 11.2579 11.2712 11.2712 11.3130 11.3130 11.3268 11.3268 11.4034 11.4034 11.4937 11.4937 11.5118 11.5118 11.5236 11.5236 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 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6.5849 6.5849 6.6682 6.6682 6.8167 6.8167 6.8590 6.8590 6.8854 6.8854 7.0361 7.0361 7.0492 7.0492 7.1888 7.1888 7.8821 7.8821 7.9593 7.9593 8.1260 8.1260 8.2554 8.2554 8.3273 8.3273 8.3371 8.3371 8.4844 8.4844 8.5583 8.5583 8.6032 8.6032 8.7437 8.7437 8.7547 8.7547 8.9799 8.9799 9.1758 9.1758 9.4985 9.4985 9.5647 9.5647 10.0444 10.0444 10.2710 10.2710 10.2820 10.2820 10.3596 10.3596 10.6174 10.6174 10.8382 10.8382 10.8921 10.8921 11.1797 11.1797 11.2507 11.2507 11.2836 11.2836 11.3521 11.3521 11.4078 11.4078 11.4795 11.4795 11.5007 11.5007 11.9272 11.9272 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 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10.2500 10.3236 10.3236 10.3918 10.3918 10.4966 10.4966 10.8113 10.8113 10.8477 10.8477 10.8847 10.8847 10.9429 10.9429 11.1164 11.1164 11.2106 11.2106 11.3435 11.3435 11.4191 11.4191 11.6183 11.6183 11.6798 11.6798 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 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6.0269 6.3729 6.3729 6.7363 6.7363 6.8248 6.8248 6.9630 6.9630 6.9991 6.9991 7.0486 7.0486 7.4507 7.4507 7.5620 7.5620 7.6235 7.6235 7.6813 7.6813 7.7804 7.7804 8.1703 8.1703 8.4237 8.4237 8.5766 8.5766 8.6395 8.6395 8.9354 8.9354 8.9605 8.9605 9.5896 9.5896 9.7017 9.7017 9.7997 9.7997 9.9425 9.9425 10.0405 10.0405 10.0889 10.0889 10.2915 10.2915 10.3064 10.3064 10.3684 10.3684 10.4751 10.4751 10.6307 10.6307 10.6499 10.6499 10.7716 10.7716 11.3585 11.3585 11.3737 11.3737 11.5144 11.5144 11.6317 11.6317 11.8545 11.8545 11.9086 11.9477 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 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-4.6044 -4.6021 -4.6021 -4.4665 -4.4665 -4.4644 -4.4644 -4.4585 -4.4585 -4.4521 -4.4521 -4.3373 -4.3373 -4.3325 -4.3325 0.2543 0.2543 0.3400 0.3400 0.4318 0.4318 1.0638 1.0638 1.1281 1.1281 1.4328 1.4328 1.4938 1.4938 1.7138 1.7138 4.4539 4.4539 4.5251 4.5251 4.7254 4.7254 5.0227 5.0227 5.3646 5.3646 5.6940 5.6940 5.8551 5.8551 6.4618 6.4618 6.6950 6.6950 6.8352 6.8352 6.9607 6.9607 7.0236 7.0236 7.1798 7.1798 7.3706 7.3706 7.4325 7.4325 7.6479 7.6479 7.6975 7.6975 7.8115 7.8115 8.0927 8.0927 8.4919 8.4919 8.5721 8.5721 8.7096 8.7096 8.8697 8.8697 9.1541 9.1541 9.3806 9.3806 9.6100 9.6100 9.8144 9.8144 9.9711 9.9711 10.1002 10.1002 10.1340 10.1340 10.2224 10.2224 10.2456 10.2456 10.3439 10.3439 10.4825 10.4825 10.5016 10.5016 10.9225 10.9225 11.0192 11.0192 11.0491 11.0491 11.5395 11.5395 11.5679 11.5679 11.6506 11.6507 11.7115 11.7116 11.8123 11.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8942 0.8942 0.0228 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 29888 PWs) bands (ev): -67.8289 -67.8289 -67.8285 -67.8285 -67.7441 -67.7441 -67.7441 -67.7441 -67.7438 -67.7438 -67.7438 -67.7438 -67.5671 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-12.1244 -12.1244 -12.1242 -12.1242 -12.0930 -12.0930 -12.0929 -12.0929 -12.0727 -12.0727 -12.0712 -12.0712 -12.0536 -12.0536 -12.0343 -12.0343 -11.8974 -11.8974 -11.8973 -11.8973 -11.8881 -11.8881 -11.8879 -11.8879 -11.8687 -11.8687 -11.8686 -11.8686 -6.5171 -6.5171 -6.5151 -6.5151 -6.3815 -6.3815 -6.3760 -6.3760 -4.5536 -4.5536 -4.5468 -4.5468 -4.4911 -4.4911 -4.4902 -4.4902 -4.4225 -4.4225 -4.3999 -4.3999 -4.3611 -4.3611 -4.3586 -4.3586 -0.1360 -0.1360 -0.0444 -0.0444 0.1973 0.1973 0.8348 0.8348 0.9803 0.9803 1.5464 1.5464 1.9789 1.9789 2.5090 2.5090 4.5103 4.5103 4.5986 4.5986 5.4631 5.4631 5.5007 5.5007 5.6591 5.6591 5.7868 5.7868 5.8395 5.8395 5.8561 5.8561 5.9189 5.9189 6.2829 6.2829 6.8443 6.8443 6.9440 6.9440 7.1968 7.1968 7.3733 7.3733 7.4504 7.4504 7.5292 7.5292 7.7461 7.7461 7.8089 7.8089 7.8486 7.8486 8.0364 8.0364 8.2983 8.2983 9.1221 9.1221 9.4733 9.4733 9.6210 9.6210 9.6349 9.6349 9.8375 9.8375 10.1090 10.1090 10.1711 10.1711 10.2913 10.2913 10.3481 10.3481 10.6418 10.6418 10.8257 10.8257 11.0175 11.0175 11.0676 11.0676 11.1626 11.1626 11.2292 11.2292 11.3368 11.3368 11.3854 11.3854 11.4315 11.4315 11.4936 11.4936 11.5240 11.5240 11.6354 11.6354 11.8367 11.8367 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 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5.8399 6.1839 6.1839 6.4114 6.4114 6.6416 6.6416 7.0882 7.0882 7.1637 7.1637 7.2654 7.2654 7.3604 7.3604 7.5862 7.5862 7.6525 7.6525 7.7684 7.7684 8.0266 8.0266 8.1400 8.1400 8.3004 8.3004 9.0071 9.0071 9.1814 9.1814 9.7975 9.7975 9.8768 9.8768 9.9859 9.9859 10.0821 10.0821 10.1351 10.1351 10.3069 10.3069 10.4284 10.4284 10.5764 10.5764 10.7767 10.7767 10.8290 10.8290 10.9012 10.9012 11.0015 11.0015 11.1957 11.1957 11.2238 11.2238 11.4076 11.4076 11.5408 11.5408 11.6087 11.6087 11.6726 11.6726 11.7476 11.7476 11.8187 11.8187 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 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-4.5829 -4.5829 -4.5009 -4.5009 -4.4981 -4.4981 -4.4442 -4.4442 -4.4394 -4.4394 -4.3716 -4.3716 -4.3663 -4.3663 0.2952 0.2952 0.4280 0.4280 0.5524 0.5524 1.1754 1.1754 1.1941 1.1941 1.5619 1.5619 1.5986 1.5986 1.8332 1.8332 4.5076 4.5076 4.6347 4.6347 4.7411 4.7411 4.9854 4.9854 5.3195 5.3195 5.3845 5.3845 5.5903 5.5903 6.0632 6.0632 6.2126 6.2126 6.2515 6.2515 6.3651 6.3651 6.6178 6.6178 6.8514 6.8514 6.8814 6.8814 6.9876 6.9876 7.0708 7.0708 7.1895 7.1895 7.3716 7.3716 7.4184 7.4184 7.4719 7.4719 8.8229 8.8229 9.0103 9.0103 9.5895 9.5895 9.6353 9.6353 10.0202 10.0202 10.0453 10.0453 10.1637 10.1637 10.3695 10.3695 10.3987 10.3987 10.5499 10.5499 10.6608 10.6608 10.8651 10.8651 10.8744 10.8744 11.0933 11.0933 11.1980 11.1980 11.2350 11.2350 11.2498 11.2498 11.5320 11.5320 11.6197 11.6197 11.7443 11.7443 11.7791 11.7791 12.0032 12.0032 12.1097 12.1097 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 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10.5703 10.7075 10.7075 10.9703 10.9703 11.0723 11.0723 11.2514 11.2514 11.3164 11.3164 11.3634 11.3634 11.5896 11.5896 11.6595 11.6595 11.8011 11.8011 11.8264 11.8264 11.9725 11.9725 12.0866 12.0866 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 29852 PWs) bands (ev): -67.8287 -67.8287 -67.8287 -67.8287 -67.7440 -67.7440 -67.7440 -67.7440 -67.7439 -67.7439 -67.7439 -67.7439 -67.5671 -67.5671 -67.5671 -67.5671 -34.7690 -34.7690 -34.7686 -34.7686 -34.6843 -34.6843 -34.6842 -34.6842 -34.6838 -34.6838 -34.6838 -34.6838 -34.5080 -34.5080 -34.5080 -34.5080 -34.4850 -34.4850 -34.4844 -34.4844 -34.4769 -34.4769 -34.4767 -34.4767 -34.4019 -34.4019 -34.4019 -34.4019 -34.3990 -34.3990 -34.3990 -34.3990 -34.3929 -34.3929 -34.3929 -34.3929 -34.3899 -34.3899 -34.3899 -34.3899 -34.2227 -34.2227 -34.2227 -34.2227 -34.2179 -34.2179 -34.2179 -34.2179 -19.8424 -19.8424 -19.8424 -19.8424 -19.6998 -19.6998 -19.6998 -19.6998 -13.2873 -13.2873 -13.2873 -13.2873 -13.2217 -13.2217 -13.2214 -13.2214 -13.2016 -13.2016 -13.2015 -13.2015 -13.1538 -13.1538 -13.1510 -13.1510 -13.1413 -13.1413 -13.1410 -13.1410 -13.0891 -13.0891 -13.0889 -13.0889 -12.9293 -12.9293 -12.9292 -12.9292 -12.9077 -12.9077 -12.9074 -12.9074 -12.2706 -12.2706 -12.2705 -12.2705 -12.2372 -12.2372 -12.2368 -12.2368 -12.1743 -12.1743 -12.1742 -12.1742 -12.1362 -12.1362 -12.1328 -12.1328 -12.1253 -12.1253 -12.1250 -12.1250 -12.1236 -12.1236 -12.1236 -12.1236 -12.0915 -12.0915 -12.0914 -12.0914 -12.0817 -12.0817 -12.0805 -12.0805 -12.0380 -12.0380 -12.0348 -12.0348 -11.8970 -11.8970 -11.8969 -11.8969 -11.8885 -11.8885 -11.8881 -11.8881 -11.8674 -11.8674 -11.8673 -11.8673 -6.5379 -6.5379 -6.5368 -6.5368 -6.4021 -6.4021 -6.4012 -6.4012 -4.5596 -4.5596 -4.5585 -4.5585 -4.5463 -4.5463 -4.5443 -4.5443 -4.4352 -4.4352 -4.4339 -4.4339 -4.4066 -4.4066 -4.4029 -4.4029 0.3666 0.3666 0.4142 0.4142 1.0902 1.0902 1.3254 1.3254 1.3547 1.3547 1.6211 1.6211 1.8937 1.8937 2.0268 2.0268 4.1401 4.1401 4.5574 4.5574 4.7340 4.7340 4.8383 4.8383 4.9672 4.9672 4.9735 4.9735 4.9950 4.9950 5.1601 5.1601 5.6851 5.6851 5.9804 5.9804 6.1400 6.1400 6.3493 6.3493 6.5641 6.5641 6.6675 6.6675 6.7026 6.7026 6.8245 6.8245 6.8638 6.8638 6.8960 6.8960 6.9453 6.9453 6.9742 6.9742 8.5547 8.5547 8.6478 8.6478 9.4821 9.4821 9.7704 9.7704 9.8794 9.8794 10.1919 10.1919 10.4615 10.4615 10.5426 10.5426 10.7574 10.7574 10.8201 10.8201 11.0010 11.0010 11.2067 11.2067 11.4969 11.4969 11.6345 11.6345 11.7266 11.7266 12.1342 12.1342 12.2247 12.2247 12.2845 12.2845 12.3775 12.3775 12.4494 12.4494 12.5258 12.5258 12.5368 12.5368 12.6183 12.6185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0769 0.0769 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.0674 ( 29834 PWs) bands (ev): -67.8287 -67.8287 -67.8287 -67.8287 -67.7440 -67.7440 -67.7440 -67.7440 -67.7439 -67.7439 -67.7439 -67.7439 -67.5671 -67.5671 -67.5671 -67.5671 -34.7690 -34.7690 -34.7686 -34.7686 -34.6843 -34.6843 -34.6842 -34.6842 -34.6838 -34.6838 -34.6838 -34.6838 -34.5080 -34.5080 -34.5080 -34.5080 -34.4850 -34.4850 -34.4844 -34.4844 -34.4769 -34.4769 -34.4767 -34.4767 -34.4019 -34.4019 -34.4019 -34.4019 -34.3990 -34.3990 -34.3990 -34.3990 -34.3929 -34.3929 -34.3929 -34.3929 -34.3899 -34.3899 -34.3899 -34.3899 -34.2227 -34.2227 -34.2227 -34.2227 -34.2179 -34.2179 -34.2179 -34.2179 -19.8424 -19.8424 -19.8424 -19.8424 -19.6998 -19.6998 -19.6998 -19.6998 -13.2874 -13.2874 -13.2872 -13.2872 -13.2217 -13.2217 -13.2214 -13.2214 -13.2016 -13.2016 -13.2015 -13.2015 -13.1538 -13.1538 -13.1510 -13.1510 -13.1413 -13.1413 -13.1410 -13.1410 -13.0891 -13.0891 -13.0889 -13.0889 -12.9293 -12.9293 -12.9292 -12.9292 -12.9077 -12.9077 -12.9074 -12.9074 -12.2706 -12.2706 -12.2705 -12.2705 -12.2371 -12.2371 -12.2368 -12.2368 -12.1743 -12.1743 -12.1742 -12.1742 -12.1362 -12.1362 -12.1328 -12.1328 -12.1252 -12.1252 -12.1249 -12.1249 -12.1236 -12.1236 -12.1235 -12.1235 -12.0915 -12.0915 -12.0914 -12.0914 -12.0817 -12.0817 -12.0804 -12.0804 -12.0380 -12.0380 -12.0348 -12.0348 -11.8970 -11.8970 -11.8969 -11.8969 -11.8884 -11.8884 -11.8881 -11.8881 -11.8674 -11.8674 -11.8673 -11.8673 -6.5379 -6.5379 -6.5368 -6.5368 -6.4021 -6.4021 -6.4012 -6.4012 -4.5596 -4.5596 -4.5585 -4.5585 -4.5463 -4.5463 -4.5443 -4.5443 -4.4352 -4.4352 -4.4339 -4.4339 -4.4066 -4.4066 -4.4029 -4.4029 0.3667 0.3667 0.4142 0.4142 1.0902 1.0902 1.3260 1.3260 1.3542 1.3542 1.6211 1.6211 1.8932 1.8932 2.0274 2.0274 4.1313 4.1313 4.6068 4.6068 4.6980 4.6980 4.8383 4.8383 4.9596 4.9596 4.9725 4.9725 4.9841 4.9841 5.1715 5.1715 5.7226 5.7226 5.9212 5.9212 6.1459 6.1459 6.3657 6.3657 6.5620 6.5620 6.6748 6.6748 6.7294 6.7294 6.8099 6.8099 6.8342 6.8342 6.9084 6.9084 6.9511 6.9511 6.9689 6.9689 8.5613 8.5613 8.7113 8.7113 9.3907 9.3907 9.5158 9.5158 10.0662 10.0662 10.3514 10.3514 10.4422 10.4422 10.6101 10.6101 10.6939 10.6939 10.8047 10.8047 11.1607 11.1607 11.3114 11.3114 11.4354 11.4354 11.5097 11.5097 11.6983 11.6983 11.8282 11.8282 11.9942 11.9942 12.3833 12.3833 12.4765 12.4765 12.4949 12.4949 12.5435 12.5435 12.5917 12.5917 12.6254 12.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0489 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5209 ev ! total energy = -2568.99129199 Ry Harris-Foulkes estimate = -2568.99129199 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1467.21880214 Ry hartree contribution = 813.80206707 Ry xc contribution = -606.77643976 Ry ewald contribution = -1308.79790281 Ry smearing contrib. (-TS) = -0.00021435 Ry convergence has been achieved in 16 iterations Writing output data file BaxMgSnx2.save init_run : 15.97s CPU 11.07s WALL ( 1 calls) electrons : 848.76s CPU 664.69s WALL ( 1 calls) Called by init_run: wfcinit : 13.19s CPU 9.24s WALL ( 1 calls) potinit : 0.27s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 663.87s CPU 566.43s WALL ( 17 calls) sum_band : 167.16s CPU 87.59s WALL ( 17 calls) v_of_rho : 0.73s CPU 0.37s WALL ( 17 calls) v_h : 0.06s CPU 0.03s WALL ( 17 calls) v_xc : 0.66s CPU 0.34s WALL ( 17 calls) newd : 16.58s CPU 9.96s WALL ( 17 calls) mix_rho : 0.57s CPU 0.30s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.75s CPU 0.93s WALL ( 420 calls) cegterg : 639.03s CPU 553.37s WALL ( 204 calls) Called by sum_band: sum_band:bec : 12.60s CPU 6.38s WALL ( 204 calls) addusdens : 9.52s CPU 6.33s WALL ( 17 calls) Called by *egterg: h_psi : 363.52s CPU 278.08s WALL ( 1209 calls) s_psi : 30.92s CPU 30.93s WALL ( 1209 calls) g_psi : 0.45s CPU 0.50s WALL ( 993 calls) cdiaghg : 168.23s CPU 168.72s WALL ( 1185 calls) cegterg:over : 30.26s CPU 30.21s WALL ( 993 calls) cegterg:upda : 23.92s CPU 23.92s WALL ( 993 calls) cegterg:last : 9.66s CPU 9.70s WALL ( 204 calls) cdiaghg:chol : 7.80s CPU 7.78s WALL ( 1185 calls) cdiaghg:inve : 6.76s CPU 6.79s WALL ( 1185 calls) cdiaghg:para : 13.78s CPU 13.95s WALL ( 2370 calls) Called by h_psi: h_psi:vloc : 306.07s CPU 221.32s WALL ( 1209 calls) h_psi:vnl : 55.24s CPU 55.17s WALL ( 1209 calls) add_vuspsi : 27.17s CPU 27.11s WALL ( 1209 calls) General routines calbec : 60.26s CPU 44.44s WALL ( 1413 calls) fft : 3.46s CPU 1.84s WALL ( 521 calls) ffts : 0.48s CPU 0.22s WALL ( 136 calls) fftw : 397.20s CPU 265.42s WALL ( 658468 calls) interpolate : 0.98s CPU 0.50s WALL ( 136 calls) Parallel routines fft_scatter : 254.27s CPU 188.95s WALL ( 659125 calls) PWSCF : 14m46.19s CPU 11m42.11s WALL This run was terminated on: 20:37:31 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=