Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:56:59 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 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 53 53 14 2155 2155 308 Max 55 55 15 2158 2158 313 Sum 3853 3853 1049 155193 155193 22295 bravais-lattice index = 14 lattice parameter (alat) = 12.2946 a.u. unit-cell volume = 1607.3170 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 12.294557 celldm(2)= 1.000000 celldm(3)= 0.864894 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 0.864894 ) 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 1.156211 ) 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) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4324470 ) 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 ) ( 0.5000000 ) 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 ) ( 0.4324470 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] 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 ) ( 0.4324470 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4324470 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4324470 ) 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 ) ( 0.5000000 ) 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 ) ( 0.4324470 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4324470 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4324470 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2312422), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4624844), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2312422), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4624844), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2312422), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4624844), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2312422), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4624844), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2312422), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4624844), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2312422), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4624844), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 155193 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 552, 86) NL pseudopotentials 2.09 Mb ( 276, 496) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2156) G-vector shells 0.01 Mb ( 1069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 552, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 1.30 Mb ( 496, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 71.69449, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 18.4 secs total energy = -314.31241580 Ry Harris-Foulkes estimate = -314.82216287 Ry estimated scf accuracy < 0.81013538 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.3 total cpu time spent up to now is 27.8 secs total energy = -314.46771711 Ry Harris-Foulkes estimate = -314.47012976 Ry estimated scf accuracy < 0.00630479 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.76E-06, avg # of iterations = 11.5 total cpu time spent up to now is 45.7 secs total energy = -314.47247464 Ry Harris-Foulkes estimate = -314.47290149 Ry estimated scf accuracy < 0.00085024 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 6.2 total cpu time spent up to now is 57.8 secs total energy = -314.47279664 Ry Harris-Foulkes estimate = -314.47287903 Ry estimated scf accuracy < 0.00020327 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.5 total cpu time spent up to now is 67.2 secs total energy = -314.47285117 Ry Harris-Foulkes estimate = -314.47285124 Ry estimated scf accuracy < 0.00000172 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.7 total cpu time spent up to now is 81.4 secs total energy = -314.47285561 Ry Harris-Foulkes estimate = -314.47285563 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 4.2 total cpu time spent up to now is 91.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19339 PWs) bands (ev): -9.8832 -9.8832 -8.7566 -8.7566 -8.7563 -8.7563 -8.5735 -8.5735 -8.5466 -8.5466 -8.2147 -8.2147 -7.7481 -7.7481 -7.7481 -7.7481 0.6054 0.6054 0.8953 0.8953 1.1822 1.1822 1.2219 1.2219 1.3200 1.3200 1.3767 1.3767 1.5255 1.5255 2.5000 2.5000 2.5091 2.5091 2.8367 2.8367 2.9150 2.9150 3.5268 3.5268 3.8286 3.8286 4.5019 4.5019 4.5054 4.5054 4.9180 4.9180 4.9863 4.9863 5.0017 5.0017 5.2307 5.2307 5.6685 5.6685 5.7039 5.7039 5.8678 5.8678 6.4200 6.4200 6.4640 6.4640 12.1477 12.1477 13.1964 13.1964 13.2553 13.2553 13.3953 13.3953 13.4826 13.4826 14.1264 14.1264 14.9464 14.9464 14.9891 14.9891 15.0173 15.0173 15.4110 15.4110 15.4279 15.4279 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 0.3607 0.3607 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 0.2312 ( 19418 PWs) bands (ev): -9.7808 -9.7808 -8.7294 -8.7294 -8.7118 -8.7118 -8.7116 -8.7116 -8.5116 -8.5116 -8.2423 -8.2423 -7.8039 -7.8039 -7.8037 -7.8037 0.9283 0.9283 0.9477 0.9477 0.9787 0.9787 1.0163 1.0163 1.0386 1.0386 1.1776 1.1776 1.6180 1.6180 2.6396 2.6396 2.8468 2.8468 2.9686 2.9686 3.4042 3.4042 3.4100 3.4100 4.0703 4.0703 4.2545 4.2545 4.4485 4.4485 4.5485 4.5485 4.7588 4.7588 5.3692 5.3692 5.5799 5.5799 5.5915 5.5915 5.7722 5.7722 5.9183 5.9183 6.1338 6.1338 6.3991 6.3991 12.6507 12.6507 13.3168 13.3168 13.3956 13.3956 13.5202 13.5202 13.9834 13.9834 14.3444 14.3444 14.3575 14.3575 14.5249 14.5249 14.5419 14.5419 15.1070 15.1078 15.1596 15.1634 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 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 0.4625 ( 19478 PWs) bands (ev): -9.4950 -9.4950 -9.0982 -9.0982 -8.6250 -8.6250 -8.6250 -8.6250 -8.4226 -8.4226 -8.3193 -8.3193 -7.9083 -7.9083 -7.9081 -7.9081 0.6958 0.6958 0.7085 0.7085 0.7694 0.7694 0.8198 0.8198 1.2785 1.2785 1.5718 1.5718 2.0104 2.0104 2.6079 2.6079 2.8571 2.8571 3.2536 3.2536 3.4439 3.4439 3.6035 3.6035 3.9646 3.9646 4.0821 4.0821 4.4904 4.4904 4.6460 4.6460 4.9208 4.9208 5.2418 5.2418 5.6529 5.6529 5.7935 5.7935 5.8297 5.8297 5.9133 5.9133 6.0651 6.0651 6.2352 6.2352 12.9485 12.9485 12.9821 12.9821 13.4471 13.4471 13.5810 13.5810 13.9737 13.9737 14.3396 14.3396 14.4163 14.4163 14.4264 14.4264 14.5503 14.5503 15.0554 15.0555 15.1244 15.1261 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 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 0.2500-0.0000 ( 19423 PWs) bands (ev): -9.7631 -9.7631 -9.0134 -9.0134 -8.6940 -8.6940 -8.5157 -8.5157 -8.4853 -8.4853 -8.1780 -8.1780 -7.8527 -7.8527 -7.8112 -7.8112 0.7480 0.7480 1.0319 1.0319 1.0926 1.0926 1.3179 1.3179 1.4691 1.4691 1.6305 1.6305 1.9224 1.9224 2.2592 2.2592 2.6045 2.6045 2.9090 2.9090 3.0705 3.0705 3.5251 3.5251 3.9110 3.9110 4.1208 4.1208 4.2917 4.2917 4.7082 4.7082 4.8114 4.8114 5.0176 5.0176 5.2111 5.2111 5.3099 5.3099 5.5026 5.5026 5.8750 5.8750 5.9502 5.9502 6.3733 6.3733 12.5106 12.5106 12.8973 12.8973 13.5318 13.5318 13.6158 13.6158 13.9497 13.9497 14.7102 14.7102 14.7695 14.7695 14.9998 14.9998 15.1080 15.1081 15.3074 15.3075 15.6015 15.6015 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 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 0.2500 0.2312 ( 19420 PWs) bands (ev): -9.6636 -9.6636 -8.9450 -8.9450 -8.6900 -8.6900 -8.5909 -8.5909 -8.4904 -8.4904 -8.2306 -8.2306 -7.9091 -7.9091 -7.8665 -7.8665 0.8877 0.8877 1.0194 1.0194 1.0825 1.0825 1.1219 1.1219 1.2993 1.2993 1.6092 1.6092 1.7769 1.7769 2.6183 2.6183 2.8105 2.8105 2.9523 2.9523 3.4119 3.4119 3.4919 3.4919 3.9508 3.9508 4.0815 4.0815 4.3129 4.3129 4.5477 4.5477 4.7136 4.7136 5.0685 5.0685 5.3079 5.3079 5.4602 5.4602 5.5451 5.5451 5.7034 5.7034 5.9533 5.9533 6.2741 6.2741 12.6453 12.6453 13.2579 13.2579 13.5099 13.5099 13.6362 13.6362 14.0943 14.0943 14.3677 14.3677 14.6383 14.6383 15.0356 15.0356 15.0543 15.0543 15.0768 15.0769 15.1738 15.1738 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 0.8563 0.8563 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 0.2500 0.4625 ( 19437 PWs) bands (ev): -9.3870 -9.3870 -9.0053 -9.0053 -8.7770 -8.7770 -8.5339 -8.5339 -8.5038 -8.5038 -8.3077 -8.3077 -8.0111 -8.0111 -7.9749 -7.9749 0.6989 0.6989 0.8777 0.8777 1.0046 1.0046 1.0997 1.0997 1.4498 1.4498 1.6726 1.6726 2.0258 2.0258 2.5104 2.5104 3.0193 3.0193 3.1937 3.1937 3.4440 3.4440 3.7456 3.7456 3.9763 3.9763 4.0737 4.0737 4.4449 4.4449 4.5861 4.5861 4.6594 4.6594 4.9901 4.9901 5.2221 5.2221 5.4273 5.4273 5.6630 5.6630 5.7749 5.7749 5.9199 5.9199 6.1045 6.1045 12.7973 12.7973 13.2155 13.2155 13.6972 13.6972 13.8395 13.8395 14.1357 14.1357 14.2882 14.2882 14.4507 14.4507 14.6489 14.6489 14.9035 14.9036 15.1540 15.1541 15.2194 15.2194 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 0.2219 0.2219 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 = 0.0000-0.5000 0.0000 ( 19396 PWs) bands (ev): -9.4357 -9.4357 -9.4357 -9.4357 -8.5688 -8.5688 -8.5688 -8.5688 -8.2713 -8.2713 -8.2713 -8.2713 -7.9238 -7.9238 -7.9238 -7.9238 1.0666 1.0666 1.0666 1.0666 1.1415 1.1415 1.1415 1.1415 1.6873 1.6873 1.6873 1.6873 2.6699 2.6699 2.6699 2.6699 2.8078 2.8078 2.8078 2.8078 3.1885 3.1885 3.1885 3.1885 3.7703 3.7703 3.7703 3.7703 4.0564 4.0564 4.0564 4.0564 4.7938 4.7938 4.7938 4.7938 5.2059 5.2059 5.2059 5.2059 5.3859 5.3859 5.3859 5.3859 6.1858 6.1858 6.1858 6.1858 13.2998 13.2998 13.2998 13.2998 13.3697 13.3697 13.3697 13.3697 14.3225 14.3225 14.3225 14.3225 14.9144 14.9144 14.9144 14.9144 14.9952 14.9952 14.9952 14.9952 15.5301 15.5301 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 0.0000 0.0000 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 = 0.0000-0.5000 0.2312 ( 19416 PWs) bands (ev): -9.3463 -9.3463 -9.3463 -9.3463 -8.5626 -8.5626 -8.5623 -8.5623 -8.3499 -8.3499 -8.3498 -8.3498 -7.9796 -7.9796 -7.9794 -7.9794 0.9117 0.9117 0.9715 0.9715 1.3019 1.3019 1.3159 1.3159 1.5313 1.5313 1.6666 1.6666 2.6814 2.6814 2.7160 2.7160 2.9238 2.9238 2.9774 2.9774 3.1710 3.1710 3.3222 3.3222 3.6429 3.6429 3.8446 3.8446 3.9961 3.9961 4.1933 4.1933 4.9007 4.9007 4.9283 4.9283 5.0318 5.0318 5.0665 5.0665 5.4123 5.4123 5.5377 5.5377 6.0453 6.0453 6.1959 6.1959 12.9452 12.9452 12.9648 12.9648 13.8187 13.8187 13.8494 13.8494 14.2264 14.2264 14.2408 14.2409 14.6044 14.6044 14.6154 14.6154 14.9638 14.9638 15.0291 15.0291 15.8033 15.8035 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 0.0004 0.0004 0.0001 0.0001 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 0.4625 ( 19422 PWs) bands (ev): -9.1032 -9.1032 -9.1032 -9.1032 -8.7655 -8.7655 -8.7655 -8.7655 -8.3180 -8.3180 -8.3177 -8.3177 -8.1128 -8.1128 -8.1125 -8.1125 0.7936 0.7936 0.8252 0.8252 1.3203 1.3203 1.3765 1.3765 1.7757 1.7757 1.8022 1.8022 2.3503 2.3503 2.3900 2.3900 3.0778 3.0778 3.1367 3.1367 3.5526 3.5526 3.5899 3.5899 3.8950 3.8950 3.9499 3.9499 4.3731 4.3731 4.4276 4.4276 4.5457 4.5457 4.6060 4.6060 4.8978 4.8978 4.9318 4.9318 5.5907 5.5907 5.6194 5.6194 5.9362 5.9362 6.0574 6.0574 13.1091 13.1091 13.1180 13.1180 13.9457 13.9457 13.9878 13.9878 14.2523 14.2523 14.2605 14.2605 14.6498 14.6498 14.6528 14.6528 14.7869 14.7869 14.7949 14.7949 15.4046 15.4078 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 0.9999 0.9999 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 k = 0.2500 0.2500-0.0000 ( 19433 PWs) bands (ev): -9.6457 -9.6457 -8.9301 -8.9301 -8.9171 -8.9171 -8.5341 -8.5341 -8.4246 -8.4246 -8.1342 -8.1342 -7.9786 -7.9786 -7.8369 -7.8369 0.8857 0.8857 1.2167 1.2167 1.3265 1.3265 1.3790 1.3790 1.6535 1.6535 1.8813 1.8813 1.9243 1.9243 2.3308 2.3308 2.5145 2.5145 2.9945 2.9945 3.1014 3.1014 3.5540 3.5540 3.7447 3.7447 3.9714 3.9714 4.3644 4.3644 4.5916 4.5916 4.6738 4.6738 4.7830 4.7830 5.0011 5.0011 5.1359 5.1359 5.5047 5.5047 5.5865 5.5865 5.6071 5.6071 6.0681 6.0681 12.8078 12.8078 13.0805 13.0805 13.4093 13.4093 13.7886 13.7886 14.5811 14.5811 14.9557 14.9557 15.0452 15.0452 15.2119 15.2119 15.3159 15.3159 15.4555 15.4555 15.7764 15.7764 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 0.0000 0.0000 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 0.2500 0.2312 ( 19425 PWs) bands (ev): -9.5490 -9.5490 -8.8611 -8.8611 -8.8537 -8.8537 -8.5631 -8.5631 -8.4984 -8.4984 -8.2067 -8.2067 -8.0468 -8.0468 -7.9011 -7.9011 1.0451 1.0451 1.1247 1.1247 1.2169 1.2169 1.3871 1.3871 1.5642 1.5642 1.6931 1.6931 1.9140 1.9140 2.6603 2.6603 2.7889 2.7889 2.9291 2.9291 3.3431 3.3431 3.5754 3.5754 3.7557 3.7557 3.9307 3.9307 4.3521 4.3521 4.4852 4.4852 4.6618 4.6618 4.8184 4.8184 5.0927 5.0927 5.2329 5.2329 5.3628 5.3628 5.5508 5.5508 5.6533 5.6533 5.9973 5.9973 12.9052 12.9052 13.1083 13.1083 13.6285 13.6285 13.8215 13.8215 14.4235 14.4235 14.6779 14.6779 14.8615 14.8615 15.2032 15.2032 15.3000 15.3000 15.5080 15.5081 15.5405 15.5405 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 0.0000 0.0000 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 0.2500 0.4625 ( 19406 PWs) bands (ev): -9.2807 -9.2807 -8.9163 -8.9163 -8.6866 -8.6866 -8.6770 -8.6770 -8.4665 -8.4665 -8.3918 -8.3918 -8.1399 -8.1399 -8.0457 -8.0457 0.9879 0.9879 1.0319 1.0319 1.2502 1.2502 1.2729 1.2729 1.5889 1.5889 1.7517 1.7517 2.0471 2.0471 2.6429 2.6429 2.9154 2.9154 3.0344 3.0344 3.5679 3.5679 3.6627 3.6627 3.9538 3.9538 4.1081 4.1081 4.3673 4.3673 4.4595 4.4595 4.6489 4.6489 4.8067 4.8067 5.1129 5.1129 5.3053 5.3053 5.3468 5.3468 5.4401 5.4401 5.6144 5.6144 5.7485 5.7485 13.0564 13.0564 13.1843 13.1843 13.7287 13.7287 14.0012 14.0012 14.2738 14.2738 14.6363 14.6363 14.6671 14.6671 15.0838 15.0838 15.1586 15.1586 15.3092 15.3092 15.5456 15.5459 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 0.9998 0.9998 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 19400 PWs) bands (ev): -9.3271 -9.3271 -9.3271 -9.3271 -8.7078 -8.7078 -8.7078 -8.7078 -8.2443 -8.2443 -8.2443 -8.2443 -7.9649 -7.9649 -7.9649 -7.9649 1.2330 1.2330 1.2330 1.2330 1.4094 1.4094 1.4094 1.4094 1.8455 1.8455 1.8455 1.8455 2.6132 2.6132 2.6132 2.6132 2.8348 2.8348 2.8348 2.8348 3.1484 3.1484 3.1484 3.1484 3.6997 3.6997 3.6997 3.6997 4.0804 4.0804 4.0804 4.0804 4.6696 4.6696 4.6696 4.6696 5.0103 5.0103 5.0103 5.0103 5.1426 5.1426 5.1426 5.1426 5.8214 5.8214 5.8214 5.8214 13.5540 13.5540 13.5540 13.5540 13.6247 13.6247 13.6247 13.6247 14.4457 14.4457 14.4457 14.4457 15.0348 15.0348 15.0348 15.0348 15.7020 15.7021 15.7021 15.7022 15.8395 15.8395 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 0.0000 0.0000 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 = 0.2500-0.5000 0.2312 ( 19406 PWs) bands (ev): -9.2401 -9.2401 -9.2401 -9.2401 -8.6512 -8.6512 -8.6510 -8.6510 -8.3560 -8.3560 -8.3559 -8.3559 -8.0392 -8.0392 -8.0390 -8.0390 1.1970 1.1970 1.2458 1.2458 1.4047 1.4047 1.4265 1.4265 1.7847 1.7847 1.9257 1.9257 2.6123 2.6123 2.6656 2.6656 2.9357 2.9357 2.9703 2.9703 3.1720 3.1720 3.2520 3.2520 3.6608 3.6608 3.7850 3.7850 3.9836 3.9836 4.0825 4.0825 4.6657 4.6657 4.6747 4.6747 4.8446 4.8446 5.0544 5.0544 5.1667 5.1667 5.2793 5.2793 5.7336 5.7336 5.8397 5.8397 13.3444 13.3444 13.3571 13.3571 13.8460 13.8460 13.8655 13.8655 14.4118 14.4118 14.4357 14.4357 14.9859 14.9859 14.9957 14.9957 15.5636 15.5637 15.5895 15.5896 15.7155 15.7158 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 0.0000 0.0000 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 = 0.2500-0.5000 0.4625 ( 19406 PWs) bands (ev): -9.0027 -9.0027 -9.0027 -9.0027 -8.6850 -8.6850 -8.6849 -8.6849 -8.4441 -8.4441 -8.4439 -8.4439 -8.2217 -8.2217 -8.2215 -8.2215 1.1452 1.1452 1.1763 1.1763 1.5244 1.5244 1.5566 1.5566 1.8899 1.8899 1.8904 1.8904 2.3506 2.3506 2.3937 2.3937 3.0222 3.0222 3.1061 3.1061 3.4549 3.4549 3.5152 3.5152 3.8452 3.8452 3.9122 3.9122 4.2665 4.2665 4.3183 4.3183 4.4946 4.4946 4.5435 4.5435 4.8473 4.8473 4.9780 4.9780 5.2707 5.2707 5.2753 5.2753 5.4567 5.4567 5.6156 5.6156 13.4725 13.4725 13.4863 13.4863 13.9809 13.9809 14.0080 14.0080 14.2783 14.2783 14.2817 14.2817 14.8774 14.8774 14.8883 14.8883 15.2610 15.2610 15.3117 15.3118 15.5018 15.5027 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 0.9997 0.9997 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 19432 PWs) bands (ev): -9.0443 -9.0443 -9.0443 -9.0443 -9.0351 -9.0351 -9.0351 -9.0351 -8.1172 -8.1172 -8.1172 -8.1172 -8.0916 -8.0916 -8.0916 -8.0916 1.4809 1.4809 1.4809 1.4809 1.5500 1.5500 1.5500 1.5500 2.3302 2.3302 2.3302 2.3302 2.4334 2.4334 2.4334 2.4334 2.8132 2.8132 2.8132 2.8132 3.1468 3.1468 3.1468 3.1468 3.7143 3.7143 3.7143 3.7143 4.0169 4.0169 4.0169 4.0169 4.3679 4.3679 4.3679 4.3679 4.4214 4.4214 4.4214 4.4214 5.3669 5.3669 5.3669 5.3669 5.4581 5.4581 5.4581 5.4581 13.9636 13.9636 13.9636 13.9636 14.5152 14.5152 14.5152 14.5152 14.5491 14.5491 14.5491 14.5491 14.8263 14.8263 14.8263 14.8263 15.3846 15.3846 15.3846 15.3847 15.4063 15.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2312 ( 19424 PWs) bands (ev): -8.9642 -8.9642 -8.9642 -8.9642 -8.9573 -8.9573 -8.9573 -8.9573 -8.2165 -8.2165 -8.2165 -8.2165 -8.1957 -8.1957 -8.1957 -8.1957 1.4738 1.4738 1.4738 1.4738 1.5900 1.5900 1.5900 1.5900 2.3123 2.3123 2.3123 2.3123 2.5557 2.5557 2.5557 2.5557 2.8181 2.8181 2.8181 2.8181 3.3015 3.3015 3.3015 3.3015 3.7409 3.7409 3.7409 3.7409 3.9100 3.9100 3.9100 3.9100 4.3091 4.3091 4.3091 4.3091 4.3492 4.3492 4.3492 4.3492 5.4137 5.4137 5.4137 5.4137 5.4904 5.4904 5.4904 5.4904 14.2109 14.2109 14.2109 14.2109 14.2933 14.2933 14.2933 14.2933 14.4962 14.4962 14.4962 14.4962 14.8319 14.8319 14.8319 14.8319 15.2610 15.2610 15.2610 15.2610 15.6523 15.6524 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 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4625 ( 19388 PWs) bands (ev): -8.7452 -8.7452 -8.7452 -8.7452 -8.7450 -8.7450 -8.7450 -8.7450 -8.4632 -8.4632 -8.4632 -8.4632 -8.4530 -8.4530 -8.4530 -8.4530 1.6241 1.6241 1.6241 1.6241 1.8063 1.8063 1.8063 1.8063 2.0416 2.0416 2.0416 2.0416 2.2109 2.2109 2.2109 2.2109 3.1379 3.1379 3.1379 3.1379 3.4827 3.4827 3.4827 3.4827 3.7793 3.7793 3.7793 3.7793 3.9557 3.9557 3.9557 3.9557 4.3851 4.3851 4.3851 4.3851 4.6439 4.6439 4.6439 4.6439 5.1465 5.1465 5.1465 5.1465 5.2735 5.2735 5.2735 5.2735 14.1992 14.1992 14.1992 14.1992 14.3819 14.3819 14.3819 14.3819 14.4147 14.4147 14.4147 14.4147 14.5867 14.5867 14.5867 14.5867 15.1196 15.1196 15.1196 15.1196 15.9509 15.9512 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 0.0027 0.0027 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.1186 ev ! total energy = -314.47285564 Ry Harris-Foulkes estimate = -314.47285564 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 34.95178653 Ry hartree contribution = 21.60718163 Ry xc contribution = -52.26800219 Ry ewald contribution = -318.76361264 Ry smearing contrib. (-TS) = -0.00020897 Ry convergence has been achieved in 7 iterations Writing output data file Cs.save init_run : 2.45s CPU 2.59s WALL ( 1 calls) electrons : 87.56s CPU 89.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 82.19s CPU 83.63s WALL ( 7 calls) sum_band : 5.28s CPU 5.33s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 270 calls) cegterg : 73.32s CPU 74.62s WALL ( 126 calls) Called by sum_band: Called by *egterg: h_psi : 48.29s CPU 49.10s WALL ( 845 calls) g_psi : 0.08s CPU 0.09s WALL ( 701 calls) cdiaghg : 18.82s CPU 18.89s WALL ( 827 calls) cegterg:over : 3.42s CPU 3.42s WALL ( 701 calls) cegterg:upda : 2.72s CPU 2.71s WALL ( 701 calls) cegterg:last : 0.94s CPU 0.95s WALL ( 151 calls) cdiaghg:chol : 0.78s CPU 0.80s WALL ( 827 calls) cdiaghg:inve : 0.63s CPU 0.59s WALL ( 827 calls) cdiaghg:para : 1.22s CPU 1.27s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 34.48s CPU 35.04s WALL ( 845 calls) h_psi:vnl : 13.70s CPU 13.96s WALL ( 845 calls) add_vuspsi : 8.21s CPU 8.37s WALL ( 845 calls) General routines calbec : 5.49s CPU 5.59s WALL ( 845 calls) fft : 0.06s CPU 0.06s WALL ( 132 calls) fftw : 38.17s CPU 38.64s WALL ( 173436 calls) Parallel routines fft_scatter : 23.88s CPU 23.91s WALL ( 173568 calls) PWSCF : 1m35.95s CPU 1m39.44s WALL This run was terminated on: 14:58:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=