Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:17 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 23 6 795 795 124 Max 24 24 7 801 801 135 Sum 829 829 241 28689 28689 4669 bravais-lattice index = 14 lattice parameter (alat) = 5.6900 a.u. unit-cell volume = 297.0347 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.689965 celldm(2)= 1.000000 celldm(3)= 1.612421 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 1.612421 ) 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 0.620185 ) PseudoPot. # 1 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 Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -0.8062106 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8062106 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( 0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8062106 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8062106 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1240371), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2480742), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.1240371), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.2480742), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.1240371), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.2480742), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.1240371), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.2480742), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.1240371), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.2480742), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.1250000 0.1240371), wk = 0.0125000 k( 18) = ( 0.1250000 0.1250000 0.2480742), wk = 0.0125000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.1250000 0.2500000 0.1240371), wk = 0.0250000 k( 21) = ( 0.1250000 0.2500000 0.2480742), wk = 0.0250000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.1250000 0.3750000 0.1240371), wk = 0.0250000 k( 24) = ( 0.1250000 0.3750000 0.2480742), wk = 0.0250000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.1240371), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.2480742), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 29) = ( 0.2500000 0.2500000 0.1240371), wk = 0.0125000 k( 30) = ( 0.2500000 0.2500000 0.2480742), wk = 0.0125000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 32) = ( 0.2500000 0.3750000 0.1240371), wk = 0.0250000 k( 33) = ( 0.2500000 0.3750000 0.2480742), wk = 0.0250000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.1240371), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.2480742), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 38) = ( 0.3750000 0.3750000 0.1240371), wk = 0.0125000 k( 39) = ( 0.3750000 0.3750000 0.2480742), wk = 0.0125000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.1240371), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.2480742), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.1240371), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.2480742), wk = 0.0062500 k( 46) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0062500 k( 47) = ( -0.1250000 0.1250000 -0.1240371), wk = 0.0125000 k( 48) = ( -0.1250000 0.1250000 -0.2480742), wk = 0.0125000 k( 49) = ( -0.1250000 0.2500000 -0.0000000), wk = 0.0125000 k( 50) = ( -0.1250000 0.2500000 -0.1240371), wk = 0.0250000 k( 51) = ( -0.1250000 0.2500000 -0.2480742), wk = 0.0250000 k( 52) = ( -0.1250000 0.3750000 -0.0000000), wk = 0.0125000 k( 53) = ( -0.1250000 0.3750000 -0.1240371), wk = 0.0250000 k( 54) = ( -0.1250000 0.3750000 -0.2480742), wk = 0.0250000 k( 55) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 56) = ( -0.2500000 0.2500000 -0.1240371), wk = 0.0125000 k( 57) = ( -0.2500000 0.2500000 -0.2480742), wk = 0.0125000 k( 58) = ( -0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 59) = ( -0.2500000 0.3750000 -0.1240371), wk = 0.0250000 k( 60) = ( -0.2500000 0.3750000 -0.2480742), wk = 0.0250000 k( 61) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0062500 k( 62) = ( -0.3750000 0.3750000 -0.1240371), wk = 0.0125000 k( 63) = ( -0.3750000 0.3750000 -0.2480742), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0125000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0125000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0125000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0250000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0250000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0250000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0250000 k( 25) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 29) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 30) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 32) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0250000 k( 33) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0250000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 38) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0125000 k( 39) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0125000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 k( 46) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 47) = ( -0.1250000 0.1250000 -0.2000000), wk = 0.0125000 k( 48) = ( -0.1250000 0.1250000 -0.4000000), wk = 0.0125000 k( 49) = ( -0.1250000 0.2500000 -0.0000000), wk = 0.0125000 k( 50) = ( -0.1250000 0.2500000 -0.2000000), wk = 0.0250000 k( 51) = ( -0.1250000 0.2500000 -0.4000000), wk = 0.0250000 k( 52) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0125000 k( 53) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0250000 k( 54) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0250000 k( 55) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 56) = ( -0.2500000 0.2500000 -0.2000000), wk = 0.0125000 k( 57) = ( -0.2500000 0.2500000 -0.4000000), wk = 0.0125000 k( 58) = ( -0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 59) = ( -0.2500000 0.3750000 -0.2000000), wk = 0.0250000 k( 60) = ( -0.2500000 0.3750000 -0.4000000), wk = 0.0250000 k( 61) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 62) = ( -0.3750000 0.3750000 -0.2000000), wk = 0.0125000 k( 63) = ( -0.3750000 0.3750000 -0.4000000), wk = 0.0125000 Dense grid: 28689 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 220, 26) NL pseudopotentials 0.21 Mb ( 110, 124) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 797) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 220, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 124, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.92362, renormalised to 18.00000 Starting wfc are 20 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.1 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 5.9 secs total energy = -78.28462473 Ry Harris-Foulkes estimate = -78.39817210 Ry estimated scf accuracy < 0.18626069 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.4 total cpu time spent up to now is 8.7 secs total energy = -78.31908063 Ry Harris-Foulkes estimate = -78.31930942 Ry estimated scf accuracy < 0.00081593 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.53E-06, avg # of iterations = 11.1 total cpu time spent up to now is 14.9 secs total energy = -78.32109459 Ry Harris-Foulkes estimate = -78.32110488 Ry estimated scf accuracy < 0.00003588 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -78.32110354 Ry Harris-Foulkes estimate = -78.32110416 Ry estimated scf accuracy < 0.00000333 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.7 total cpu time spent up to now is 20.7 secs total energy = -78.32110438 Ry Harris-Foulkes estimate = -78.32110438 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 24.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3607 PWs) bands (ev): -6.7588 -6.7588 -3.4377 -3.4377 3.4368 3.4368 9.7978 9.7978 10.6583 10.6583 10.9119 10.9119 12.2132 12.2132 13.1731 13.1731 18.6568 18.6568 19.0234 19.0234 20.6050 20.6050 21.6934 21.6934 22.8267 22.8268 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 0.9208 0.9208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1240 ( 3594 PWs) bands (ev): -6.5479 -6.5479 -3.9633 -3.9633 4.3170 4.3170 9.7062 9.7062 10.5137 10.5137 11.0278 11.0278 12.1483 12.1483 12.4475 12.4475 18.4707 18.4707 18.7357 18.7357 19.8579 19.8579 21.3272 21.3272 23.5052 23.5053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2481 ( 3566 PWs) bands (ev): -5.9344 -5.9344 -4.9959 -4.9959 6.3338 6.3338 8.5359 8.5359 10.5915 10.5915 10.9798 10.9798 11.7400 11.7400 11.9519 11.9519 18.3967 18.3967 18.7217 18.7217 18.8769 18.8769 19.6340 19.6340 25.2872 25.2873 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3578 PWs) bands (ev): -6.5690 -6.5690 -3.3248 -3.3248 3.6339 3.6339 8.5418 8.5418 10.2142 10.2142 10.8316 10.8316 11.9346 11.9346 12.8890 12.8890 18.9813 18.9813 20.0771 20.0771 21.1974 21.1974 21.2842 21.2842 23.1737 23.1745 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1240 ( 3582 PWs) bands (ev): -6.3606 -6.3606 -3.8295 -3.8295 4.4479 4.4479 8.7156 8.7156 9.8172 9.8172 10.8032 10.8032 11.7030 11.7030 12.6134 12.6134 18.7769 18.7769 19.7478 19.7478 20.6520 20.6520 21.6274 21.6274 22.7506 22.7506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2481 ( 3577 PWs) bands (ev): -5.7554 -5.7554 -4.8339 -4.8339 6.2695 6.2695 8.1432 8.1432 9.6700 9.6700 10.5862 10.5862 11.4472 11.4472 11.9181 11.9181 18.7523 18.7523 19.4042 19.4042 19.9992 19.9992 20.8460 20.8460 23.6256 23.6256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 3600 PWs) bands (ev): -6.0380 -6.0380 -3.0685 -3.0685 4.1749 4.1749 6.3473 6.3473 8.6868 8.6868 10.9896 10.9896 11.3460 11.3460 12.4391 12.4391 19.4195 19.4195 20.2405 20.2405 21.5937 21.5937 23.5833 23.5833 23.9597 23.9597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1240 ( 3596 PWs) bands (ev): -5.8383 -5.8383 -3.5001 -3.5001 4.6033 4.6033 6.8674 6.8674 8.0359 8.0359 10.9357 10.9357 11.5096 11.5096 12.4838 12.4838 19.2699 19.2699 19.5637 19.5637 21.2602 21.2602 23.4683 23.4683 24.3040 24.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2481 ( 3587 PWs) bands (ev): -5.2627 -5.2627 -4.4026 -4.4026 5.5123 5.5123 6.6239 6.6239 8.6044 8.6044 10.3081 10.3081 11.6515 11.6515 12.1136 12.1136 19.3057 19.3057 20.0073 20.0073 20.0767 20.0767 21.9866 21.9866 24.8284 24.8285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 3576 PWs) bands (ev): -5.3296 -5.3296 -2.9122 -2.9122 4.6480 4.6480 5.1204 5.1204 6.8373 6.8373 10.2816 10.2816 11.4473 11.4473 12.4539 12.4539 19.9731 19.9731 20.2797 20.2797 21.7723 21.7723 23.8919 23.8920 24.5441 24.5447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1240 ( 3586 PWs) bands (ev): -5.1479 -5.1479 -3.2093 -3.2093 4.0626 4.0626 5.8956 5.8956 6.8064 6.8064 10.7151 10.7151 11.5813 11.5813 12.4769 12.4769 19.1947 19.1947 19.9932 19.9932 21.5696 21.5696 23.2970 23.2971 23.8050 23.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2481 ( 3582 PWs) bands (ev): -4.6346 -4.6346 -3.9046 -3.9046 4.1550 4.1550 4.9085 4.9085 8.7748 8.7748 10.4391 10.4391 11.9662 11.9662 12.3724 12.3724 18.8008 18.8008 20.0284 20.0284 20.6633 20.6633 20.9117 20.9117 23.8772 23.8772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3564 PWs) bands (ev): -4.9254 -4.9254 -2.9457 -2.9457 4.4493 4.4493 5.1801 5.1801 6.1482 6.1482 9.6597 9.6597 11.6864 11.6864 12.5059 12.5059 20.3508 20.3508 20.5237 20.5237 21.4443 21.4443 23.9921 23.9921 24.4524 24.4525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1240 ( 3564 PWs) bands (ev): -4.7594 -4.7594 -3.1509 -3.1509 3.7304 3.7304 5.1295 5.1295 6.9962 6.9962 10.2898 10.2898 11.7768 11.7768 12.5155 12.5155 19.3220 19.3220 20.4531 20.4531 21.4867 21.4867 22.5190 22.5190 23.5622 23.5623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2481 ( 3588 PWs) bands (ev): -4.3004 -4.3004 -3.6830 -3.6830 3.5657 3.5657 4.1536 4.1536 9.0431 9.0431 10.4774 10.4774 12.1217 12.1217 12.4633 12.4633 18.4218 18.4218 19.7616 19.7616 20.8754 20.8754 21.2642 21.2642 23.3444 23.3446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 3575 PWs) bands (ev): -6.3785 -6.3785 -3.2123 -3.2123 3.8330 3.8330 8.3801 8.3801 9.2468 9.2468 10.2537 10.2537 11.6646 11.6646 12.5573 12.5573 20.1460 20.1460 20.4624 20.4624 20.6865 20.6865 22.6046 22.6046 22.9351 22.9353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1240 ( 3587 PWs) bands (ev): -6.1726 -6.1726 -3.6962 -3.6962 4.5831 4.5831 8.5479 8.5479 9.3075 9.3075 9.9093 9.9093 11.0832 11.0832 12.6102 12.6102 19.9234 19.9234 20.2070 20.2070 21.5445 21.5445 21.8309 21.8309 22.5046 22.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2481 ( 3576 PWs) bands (ev): -5.5759 -5.5759 -4.6719 -4.6719 6.2413 6.2413 7.9459 7.9459 9.3402 9.3402 10.1412 10.1412 10.5436 10.5436 11.7734 11.7734 19.9851 19.9851 20.2680 20.2680 20.7821 20.7821 21.0808 21.0808 23.4614 23.4614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 3589 PWs) bands (ev): -5.8476 -5.8476 -2.9505 -2.9505 4.3710 4.3710 6.4898 6.4898 8.7134 8.7134 9.4053 9.4053 11.1112 11.1112 11.9388 11.9388 19.6544 19.6544 20.8500 20.8500 22.3377 22.3377 22.8136 22.8137 23.2907 23.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1240 ( 3585 PWs) bands (ev): -5.6505 -5.6505 -3.3648 -3.3648 4.7645 4.7645 6.9632 6.9632 8.0813 8.0813 9.6373 9.6373 10.7582 10.7582 12.2067 12.2067 19.7510 19.7510 20.6458 20.6458 22.0145 22.0145 22.3511 22.3512 23.0509 23.0509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2481 ( 3592 PWs) bands (ev): -5.0837 -5.0837 -4.2408 -4.2408 5.6289 5.6289 6.7103 6.7103 8.4246 8.4246 9.6679 9.6679 10.6022 10.6022 11.7606 11.7606 19.8272 19.8272 20.6086 20.6086 21.0690 21.0690 22.2994 22.2994 23.2253 23.2253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 3582 PWs) bands (ev): -5.1411 -5.1411 -2.7800 -2.7800 4.8043 4.8043 5.2893 5.2893 6.9238 6.9238 9.8587 9.8587 10.3903 10.3903 11.6856 11.6856 19.5160 19.5160 20.9415 20.9415 21.4185 21.4185 22.5787 22.5787 23.9654 23.9654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1240 ( 3582 PWs) bands (ev): -4.9621 -4.9621 -3.0669 -3.0669 4.2460 4.2460 5.9957 5.9957 6.8900 6.8900 10.0644 10.0644 10.6679 10.6679 11.7153 11.7153 19.1886 19.1886 20.8436 20.8436 21.3063 21.3063 21.8886 21.8886 23.1761 23.1761 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2481 ( 3589 PWs) bands (ev): -4.4571 -4.4571 -3.7426 -3.7426 4.3274 4.3274 5.0539 5.0539 8.5852 8.5852 9.9037 9.9037 10.9765 10.9765 11.7282 11.7282 18.9210 18.9210 19.7057 19.7057 21.0507 21.0507 22.1995 22.1996 22.3478 22.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 3556 PWs) bands (ev): -4.7415 -4.7415 -2.7981 -2.7981 4.5735 4.5735 5.3244 5.3244 6.2697 6.2697 9.6847 9.6847 10.3396 10.3396 11.6510 11.6510 19.5856 19.5856 20.2905 20.2905 21.4138 21.4138 23.1216 23.1216 23.8366 23.8366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1240 ( 3580 PWs) bands (ev): -4.5778 -4.5778 -2.9989 -2.9989 3.9056 3.9056 5.2456 5.2456 7.0681 7.0681 10.0972 10.0972 10.6336 10.6336 11.5778 11.5778 19.0026 19.0026 20.5759 20.5759 20.7844 20.7844 22.4100 22.4100 23.4098 23.4098 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2481 ( 3594 PWs) bands (ev): -4.1259 -4.1259 -3.5198 -3.5198 3.7462 3.7462 4.3135 4.3135 8.8677 8.8677 10.0863 10.0863 11.1043 11.1043 11.6176 11.6176 18.6385 18.6385 19.3061 19.3061 20.6683 20.6683 21.8660 21.8660 22.4083 22.4083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 3583 PWs) bands (ev): -5.3197 -5.3197 -2.6631 -2.6631 4.8841 4.8841 6.4719 6.4719 7.5846 7.5846 8.5087 8.5087 9.8205 9.8205 11.3188 11.3188 18.4757 18.4757 20.0907 20.0907 21.7041 21.7042 23.3453 23.3453 24.2347 24.2350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1240 ( 3589 PWs) bands (ev): -5.1315 -5.1315 -3.0215 -3.0215 5.0984 5.0984 6.7054 6.7054 7.6631 7.6631 8.4930 8.4930 9.3086 9.3086 11.6765 11.6765 19.3401 19.3401 20.3420 20.3420 20.7606 20.7606 21.3902 21.3902 24.4262 24.4262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2481 ( 3586 PWs) bands (ev): -4.5941 -4.5941 -3.8096 -3.8096 5.7071 5.7071 6.6069 6.6069 7.4323 7.4323 8.3193 8.3193 9.9970 9.9970 11.4634 11.4634 19.2522 19.2522 19.4821 19.4821 21.4863 21.4863 22.3011 22.3011 24.0474 24.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 3593 PWs) bands (ev): -4.6212 -4.6212 -2.4412 -2.4412 5.1110 5.1110 5.7178 5.7178 7.0338 7.0338 7.8959 7.8959 9.5215 9.5215 10.6478 10.6478 18.0278 18.0278 18.5528 18.5528 20.1036 20.1036 22.1359 22.1359 24.6128 24.6128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1240 ( 3594 PWs) bands (ev): -4.4507 -4.4507 -2.6961 -2.6961 4.7331 4.7331 6.1149 6.1149 6.7560 6.7560 8.5199 8.5199 9.2087 9.2087 10.9887 10.9887 18.4211 18.4211 19.0342 19.0342 19.3147 19.3147 21.9522 21.9522 23.8396 23.8396 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 0.8409 0.8409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2481 ( 3584 PWs) bands (ev): -3.9735 -3.9735 -3.3091 -3.3091 4.7897 4.7897 5.4099 5.4099 7.3706 7.3706 8.2459 8.2459 10.1472 10.1472 11.1477 11.1477 18.1395 18.1395 18.6031 18.6031 20.0985 20.0985 22.4086 22.4086 22.6922 22.6922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3582 PWs) bands (ev): -4.2314 -4.2314 -2.4185 -2.4185 4.8179 4.8179 5.6313 5.6313 6.5708 6.5708 8.1916 8.1916 9.4577 9.4577 10.3001 10.3001 17.9223 17.9223 18.0278 18.0278 19.4409 19.4409 21.4377 21.4377 25.1357 25.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1240 ( 3594 PWs) bands (ev): -4.0756 -4.0756 -2.6024 -2.6024 4.3695 4.3695 5.4728 5.4728 6.9180 6.9180 8.6886 8.6886 9.3076 9.3076 10.6149 10.6149 17.7730 17.7730 18.4798 18.4798 19.1623 19.1623 22.5141 22.5141 23.1137 23.1137 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2481 ( 3602 PWs) bands (ev): -3.6484 -3.6484 -3.0823 -3.0823 4.2376 4.2376 4.7222 4.7222 7.6591 7.6591 8.4760 8.4760 10.1501 10.1501 10.8983 10.8983 17.7907 17.7907 18.5198 18.5198 19.3177 19.3177 21.7378 21.7378 22.8886 22.8886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 3600 PWs) bands (ev): -3.9397 -3.9397 -2.1205 -2.1205 4.9723 4.9723 5.9604 5.9604 6.8559 6.8559 7.0982 7.0982 8.4754 8.4754 10.4204 10.4204 16.8882 16.8882 17.1347 17.1347 18.2698 18.2698 20.1789 20.1789 25.3826 25.3826 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1240 ( 3604 PWs) bands (ev): -3.7862 -3.7862 -2.3126 -2.3126 5.0576 5.0576 5.6548 5.6548 6.1866 6.1866 7.9042 7.9042 8.5746 8.5746 10.5402 10.5402 17.3012 17.3012 17.5115 17.5115 18.0643 18.0643 21.5069 21.5069 22.8814 22.8814 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2481 ( 3601 PWs) bands (ev): -3.3644 -3.3644 -2.8008 -2.8008 5.1108 5.1108 5.4318 5.4318 6.1396 6.1396 6.9820 6.9820 10.0375 10.0375 10.6396 10.6396 16.9250 16.9250 17.8064 17.8064 20.3886 20.3886 21.1350 21.1350 23.0411 23.0417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3596 PWs) bands (ev): -3.5663 -3.5663 -2.0254 -2.0254 4.7275 4.7275 5.5847 5.5847 6.9166 6.9166 7.2047 7.2047 8.3377 8.3377 10.2700 10.2700 16.2816 16.2816 16.8795 16.8795 17.5573 17.5573 19.4043 19.4043 25.9328 25.9329 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1240 ( 3604 PWs) bands (ev): -3.4265 -3.4265 -2.1720 -2.1720 4.7808 4.7808 5.3702 5.3702 6.1457 6.1457 7.7572 7.7572 8.6866 8.6866 10.3078 10.3078 16.6986 16.6986 16.8787 16.8787 17.8822 17.8822 20.9161 20.9161 23.1964 23.1964 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2481 ( 3614 PWs) bands (ev): -3.0490 -3.0490 -2.5653 -2.5653 4.8077 4.8077 5.0510 5.0510 6.1550 6.1550 6.9174 6.9174 9.9047 9.9047 10.3419 10.3419 16.6649 16.6649 17.5749 17.5749 19.8899 19.8899 21.5075 21.5075 22.4349 22.4350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3608 PWs) bands (ev): -3.2009 -3.2009 -1.8876 -1.8876 4.5324 4.5324 5.2400 5.2400 7.0959 7.0959 7.1489 7.1489 8.1476 8.1476 10.2062 10.2062 15.6807 15.6807 16.6847 16.6847 16.8079 16.8079 18.4750 18.4750 26.4646 26.4646 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 0.0000 0.0000 k =-0.5000-0.5000 0.1240 ( 3616 PWs) bands (ev): -3.0742 -3.0742 -2.0028 -2.0028 4.6999 4.6999 5.1359 5.1359 5.9984 5.9984 7.4550 7.4550 8.7794 8.7794 10.1121 10.1121 16.1453 16.1453 16.3828 16.3828 17.6255 17.6255 20.0205 20.0205 23.6386 23.6386 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2481 ( 3616 PWs) bands (ev): -2.7384 -2.7384 -2.3237 -2.3237 4.9244 4.9244 4.9596 4.9596 5.7554 5.7554 6.5222 6.5222 9.7572 9.7572 10.0210 10.0210 16.3889 16.3889 17.3041 17.3041 19.9788 19.9788 21.5268 21.5268 22.2887 22.2887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1250 0.0000 ( 3575 PWs) bands (ev): -6.3807 -6.3807 -3.2072 -3.2072 3.8257 3.8257 8.4244 8.4244 9.0091 9.0091 10.6331 10.6331 11.4784 11.4784 12.6418 12.6418 20.1656 20.1656 20.2049 20.2049 20.2741 20.2741 22.7084 22.7085 23.1966 23.1970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1250-0.1240 ( 3587 PWs) bands (ev): -6.1747 -6.1747 -3.6933 -3.6933 4.5851 4.5851 8.5189 8.5189 9.2178 9.2178 10.0701 10.0701 11.1172 11.1172 12.5488 12.5488 19.8116 19.8116 20.1475 20.1475 21.3273 21.3273 21.9993 21.9994 22.2835 22.2836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1250-0.2481 ( 3576 PWs) bands (ev): -5.5774 -5.5774 -4.6718 -4.6718 6.2663 6.2663 7.9685 7.9685 9.3176 9.3176 10.1833 10.1833 10.4987 10.4987 11.7094 11.7094 20.0656 20.0656 20.2054 20.2054 20.7977 20.7977 21.1045 21.1045 23.6945 23.6954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2500-0.0000 ( 3589 PWs) bands (ev): -5.8520 -5.8520 -2.9407 -2.9407 4.3564 4.3564 6.4739 6.4739 8.5722 8.5722 9.6176 9.6176 11.1001 11.1001 12.0123 12.0123 19.2386 19.2386 20.5967 20.5967 22.1632 22.1632 23.3261 23.3261 23.5168 23.5168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2500-0.1240 ( 3585 PWs) bands (ev): -5.6545 -5.6545 -3.3589 -3.3589 4.7697 4.7697 6.9234 6.9234 8.0933 8.0933 9.6565 9.6565 10.8403 10.8403 12.1596 12.1596 19.4672 19.4672 20.5510 20.5510 22.0245 22.0245 22.7504 22.7504 23.0892 23.0892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2500-0.2481 ( 3592 PWs) bands (ev): -5.0864 -5.0864 -4.2404 -4.2404 5.6568 5.6568 6.7319 6.7319 8.4061 8.4061 9.7477 9.7477 10.5099 10.5099 11.6699 11.6699 20.1153 20.1153 20.4493 20.4493 21.2053 21.2053 22.1709 22.1709 23.2258 23.2259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3750-0.0000 ( 3582 PWs) bands (ev): -5.1464 -5.1464 -2.7693 -2.7693 4.7803 4.7803 5.2851 5.2851 6.9139 6.9139 9.8879 9.8879 10.4430 10.4430 11.7078 11.7078 19.2463 19.2463 20.5000 20.5000 21.4809 21.4809 23.2479 23.2479 24.3750 24.3751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3750-0.1240 ( 3582 PWs) bands (ev): -4.9668 -4.9668 -3.0599 -3.0599 4.2421 4.2421 5.9945 5.9945 6.8840 6.8840 10.0368 10.0368 10.7713 10.7713 11.6794 11.6794 18.9532 18.9532 20.6609 20.6609 21.3714 21.3714 22.2564 22.2564 23.6114 23.6118 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3750-0.2481 ( 3589 PWs) bands (ev): -4.4601 -4.4601 -3.7416 -3.7416 4.3355 4.3355 5.0665 5.0665 8.5905 8.5905 9.9843 9.9843 10.8751 10.8751 11.6563 11.6563 19.0204 19.0204 19.8988 19.8988 21.0295 21.0295 21.8035 21.8035 22.5771 22.5772 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 0.9358 0.9358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.0000 ( 3583 PWs) bands (ev): -5.3284 -5.3284 -2.6443 -2.6443 4.8539 4.8539 6.4519 6.4519 7.4117 7.4117 8.7829 8.7829 9.7590 9.7590 11.4869 11.4869 17.9870 17.9870 19.8929 19.8929 21.6310 21.6311 23.8860 23.8861 24.2830 24.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.1240 ( 3589 PWs) bands (ev): -5.1394 -5.1394 -3.0097 -3.0097 5.1147 5.1147 6.5915 6.5915 7.7548 7.7548 8.4912 8.4912 9.3457 9.3457 11.7018 11.7018 18.8820 18.8820 20.3739 20.3739 20.7755 20.7756 21.5877 21.5877 24.5347 24.5347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.2481 ( 3586 PWs) bands (ev): -4.5992 -4.5992 -3.8083 -3.8083 5.7639 5.7639 6.6281 6.6281 7.4086 7.4086 8.4112 8.4112 9.8388 9.8388 11.3635 11.3635 19.6726 19.6726 19.7143 19.7143 21.0564 21.0564 22.0325 22.0325 24.0396 24.0397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3750-0.0000 ( 3593 PWs) bands (ev): -4.6315 -4.6315 -2.4206 -2.4206 5.0663 5.0663 5.7098 5.7098 6.9498 6.9498 7.9989 7.9989 9.5395 9.5395 10.7767 10.7767 17.6616 17.6616 18.4058 18.4058 20.1691 20.1691 22.4633 22.4633 24.6494 24.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3750-0.1240 ( 3594 PWs) bands (ev): -4.4600 -4.4600 -2.6821 -2.6821 4.7283 4.7283 6.0522 6.0522 6.8316 6.8316 8.4690 8.4690 9.2481 9.2481 11.0379 11.0379 18.1128 18.1128 19.1342 19.1342 19.2564 19.2564 22.2093 22.2093 23.8271 23.8271 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3750-0.2481 ( 3584 PWs) bands (ev): -3.9791 -3.9791 -3.3068 -3.3068 4.8073 4.8073 5.4303 5.4303 7.3740 7.3740 8.3241 8.3241 9.9900 9.9900 11.0889 11.0889 18.3881 18.3881 18.8638 18.8638 19.8254 19.8254 21.9063 21.9063 22.9442 22.9442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3750 0.0000 ( 3600 PWs) bands (ev): -3.9520 -3.9520 -2.0973 -2.0973 4.9335 4.9335 5.9299 5.9299 6.7581 6.7581 7.2138 7.2138 8.4963 8.4963 10.5538 10.5538 16.7717 16.7717 16.8157 16.8157 18.3493 18.3493 20.4245 20.4245 25.4248 25.4248 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 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3750-0.1240 ( 3604 PWs) bands (ev): -3.7972 -3.7972 -2.2962 -2.2962 5.0821 5.0821 5.4980 5.4980 6.3427 6.3427 7.8970 7.8970 8.5234 8.5234 10.6092 10.6092 17.3716 17.3716 17.4729 17.4729 17.7992 17.7992 21.9143 21.9143 22.7064 22.7064 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 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3750-0.2481 ( 3601 PWs) bands (ev): -3.3707 -3.3707 -2.7975 -2.7975 5.1362 5.1362 5.4375 5.4375 6.1353 6.1353 7.0286 7.0286 9.9034 9.9034 10.6210 10.6210 17.1187 17.1187 17.9158 17.9158 20.0876 20.0876 21.1260 21.1260 23.1423 23.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0568 ev ! total energy = -78.32110446 Ry Harris-Foulkes estimate = -78.32110446 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.37549431 Ry hartree contribution = 3.54046890 Ry xc contribution = -13.54906849 Ry ewald contribution = -87.68795683 Ry smearing contrib. (-TS) = -0.00004235 Ry convergence has been achieved in 6 iterations Writing output data file Cs.save init_run : 0.72s CPU 0.86s WALL ( 1 calls) electrons : 22.58s CPU 23.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.77s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.16s CPU 21.94s WALL ( 6 calls) sum_band : 1.40s CPU 1.44s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 819 calls) cegterg : 18.78s CPU 19.07s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 12.13s CPU 12.43s WALL ( 2297 calls) g_psi : 0.02s CPU 0.03s WALL ( 1856 calls) cdiaghg : 5.62s CPU 5.80s WALL ( 2234 calls) cegterg:over : 0.56s CPU 0.52s WALL ( 1856 calls) cegterg:upda : 0.44s CPU 0.39s WALL ( 1856 calls) cegterg:last : 0.22s CPU 0.17s WALL ( 493 calls) cdiaghg:chol : 0.31s CPU 0.33s WALL ( 2234 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 2234 calls) cdiaghg:para : 0.37s CPU 0.39s WALL ( 4468 calls) Called by h_psi: h_psi:vloc : 9.95s CPU 10.13s WALL ( 2297 calls) h_psi:vnl : 2.16s CPU 2.28s WALL ( 2297 calls) add_vuspsi : 1.35s CPU 1.47s WALL ( 2297 calls) General routines calbec : 0.80s CPU 0.81s WALL ( 2297 calls) fft : 0.02s CPU 0.02s WALL ( 115 calls) fftw : 10.69s CPU 10.89s WALL ( 164428 calls) Parallel routines fft_scatter : 4.35s CPU 4.38s WALL ( 164543 calls) PWSCF : 24.86s CPU 28.93s WALL This run was terminated on: 17:28:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=