Program PWSCF v.5.1.1 starts on 18Jul2015 at 1:28:54 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 56 16 4047 1770 274 Max 98 57 17 4054 1803 278 Sum 3133 1813 517 129665 57203 8821 bravais-lattice index = 14 lattice parameter (alat) = 11.0360 a.u. unit-cell volume = 1316.4920 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.036000 celldm(2)= 1.000000 celldm(3)= 0.979452 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 0.979452 ) 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 1.020979 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4897260 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4897260 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.4897260 ) 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 ) ( 0.4897260 ) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4897260 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4897260 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.4897260 ) 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 ) ( 0.4897260 ) 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: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2552448), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5104895), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2552448), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5104895), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2552448), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5104895), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2552448), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5104895), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2552448), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5104895), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2552448), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5104895), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 129665 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 57203 G-vectors FFT dimensions: ( 50, 50, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 470, 68) NL pseudopotentials 0.53 Mb ( 235, 148) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 4054) G-vector shells 0.02 Mb ( 1974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 470, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.31 Mb ( 148, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99655, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -237.60636686 Ry Harris-Foulkes estimate = -239.88652700 Ry estimated scf accuracy < 5.16137789 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -238.75706586 Ry Harris-Foulkes estimate = -238.85138966 Ry estimated scf accuracy < 0.31558186 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 3.8 total cpu time spent up to now is 17.7 secs total energy = -238.80958886 Ry Harris-Foulkes estimate = -238.82908656 Ry estimated scf accuracy < 0.08304648 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 22.6 secs total energy = -238.81620310 Ry Harris-Foulkes estimate = -238.82404623 Ry estimated scf accuracy < 0.02936992 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 5.0 total cpu time spent up to now is 27.8 secs total energy = -238.81886640 Ry Harris-Foulkes estimate = -238.82010677 Ry estimated scf accuracy < 0.00337835 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 5.3 total cpu time spent up to now is 35.1 secs total energy = -238.82012736 Ry Harris-Foulkes estimate = -238.82027550 Ry estimated scf accuracy < 0.00058569 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.1 total cpu time spent up to now is 39.1 secs total energy = -238.82017867 Ry Harris-Foulkes estimate = -238.82019280 Ry estimated scf accuracy < 0.00019831 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 3.8 total cpu time spent up to now is 43.8 secs total energy = -238.82021888 Ry Harris-Foulkes estimate = -238.82022899 Ry estimated scf accuracy < 0.00002121 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 4.6 total cpu time spent up to now is 50.3 secs total energy = -238.82023320 Ry Harris-Foulkes estimate = -238.82023618 Ry estimated scf accuracy < 0.00001064 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.5 total cpu time spent up to now is 54.0 secs total energy = -238.82023319 Ry Harris-Foulkes estimate = -238.82023401 Ry estimated scf accuracy < 0.00000200 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 60.8 secs total energy = -238.82023488 Ry Harris-Foulkes estimate = -238.82023493 Ry estimated scf accuracy < 0.00000223 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 64.4 secs total energy = -238.82023449 Ry Harris-Foulkes estimate = -238.82023489 Ry estimated scf accuracy < 0.00000211 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -238.82023434 Ry Harris-Foulkes estimate = -238.82023456 Ry estimated scf accuracy < 0.00000074 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 73.0 secs total energy = -238.82023451 Ry Harris-Foulkes estimate = -238.82023451 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 3.9 total cpu time spent up to now is 78.2 secs total energy = -238.82023453 Ry Harris-Foulkes estimate = -238.82023453 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.1 secs total energy = -238.82023449 Ry Harris-Foulkes estimate = -238.82023453 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 3.7 total cpu time spent up to now is 87.2 secs total energy = -238.82023450 Ry Harris-Foulkes estimate = -238.82023451 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 2.9 total cpu time spent up to now is 91.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7087 PWs) bands (ev): -13.6289 -13.6289 -12.6206 -12.6206 -11.8102 -11.8102 -11.8033 -11.8033 -11.2017 -11.2017 -11.0899 -11.0899 -5.4821 -5.4821 -5.4799 -5.4799 -5.4549 -5.4549 -3.4841 -3.4841 0.0525 0.0525 0.1577 0.1577 0.3277 0.3277 0.4860 0.4860 0.7159 0.7159 0.8275 0.8275 2.4600 2.4600 2.8471 2.8471 2.9323 2.9323 2.9481 2.9481 2.9957 2.9957 3.3908 3.3908 3.7788 3.7788 3.7996 3.7996 4.0151 4.0151 4.0290 4.0290 4.1694 4.1694 4.4480 4.4480 4.5143 4.5143 5.5582 5.5582 6.3634 6.3634 6.7122 6.7122 8.3782 8.3782 8.4165 8.4165 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 0.9970 0.9970 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 0.2552 ( 7156 PWs) bands (ev): -13.5007 -13.5007 -12.7910 -12.7910 -11.7345 -11.7345 -11.7083 -11.7083 -11.3102 -11.3102 -11.2052 -11.2052 -5.4613 -5.4613 -5.4597 -5.4597 -5.1053 -5.1053 -3.7078 -3.7078 -0.1089 -0.1089 -0.0384 -0.0384 0.5336 0.5336 0.7281 0.7281 0.9930 0.9930 1.1565 1.1565 1.9594 1.9594 2.1955 2.1955 2.4433 2.4433 3.2014 3.2014 3.2713 3.2713 3.3897 3.3897 3.5997 3.5997 3.6707 3.6707 3.6994 3.6994 3.9287 3.9287 4.2551 4.2551 4.2650 4.2650 5.1687 5.1687 5.6151 5.6151 6.4570 6.4570 7.0720 7.0720 8.3775 8.3776 8.4654 8.4654 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 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 0.0000-0.5105 ( 7144 PWs) bands (ev): -13.1669 -13.1669 -13.1669 -13.1669 -11.5376 -11.5376 -11.5376 -11.5376 -11.4666 -11.4666 -11.4666 -11.4666 -5.4395 -5.4395 -5.4395 -5.4395 -4.3458 -4.3458 -4.3458 -4.3458 -0.2371 -0.2371 -0.2371 -0.2371 1.1049 1.1049 1.1049 1.1049 1.2711 1.2711 1.2711 1.2711 1.8056 1.8056 1.8056 1.8056 2.1851 2.1851 2.1851 2.1851 3.4058 3.4058 3.4058 3.4058 3.5353 3.5353 3.5353 3.5353 3.5569 3.5569 3.5569 3.5569 4.4662 4.4662 4.4662 4.4662 5.8751 5.8751 5.8751 5.8751 6.5444 6.5444 6.5444 6.5444 8.5712 8.5712 8.5712 8.5712 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 0.9999 0.9999 0.9999 0.9999 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 ( 7152 PWs) bands (ev): -13.5784 -13.5784 -12.6019 -12.6019 -11.9092 -11.9092 -11.8044 -11.8044 -11.2027 -11.2027 -11.1190 -11.1190 -5.4633 -5.4633 -5.4435 -5.4435 -5.2424 -5.2424 -3.6636 -3.6636 -0.0002 -0.0002 0.1621 0.1621 0.3641 0.3641 0.6178 0.6178 0.7662 0.7662 0.9443 0.9443 2.1830 2.1830 2.6541 2.6541 2.7536 2.7536 2.8826 2.8826 2.9658 2.9658 3.1402 3.1402 3.6499 3.6499 3.7328 3.7328 3.7651 3.7651 4.1344 4.1344 4.2532 4.2532 4.4749 4.4749 4.9817 4.9817 6.2063 6.2063 6.2944 6.2944 7.0720 7.0720 7.8300 7.8300 8.6961 8.6961 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 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 k = 0.0000 0.2500 0.2552 ( 7154 PWs) bands (ev): -13.4537 -13.4537 -12.7663 -12.7663 -11.8147 -11.8147 -11.7193 -11.7193 -11.3202 -11.3202 -11.2366 -11.2366 -5.4067 -5.4067 -5.2506 -5.2506 -5.1259 -5.1259 -3.8652 -3.8652 0.0092 0.0092 0.1086 0.1086 0.4317 0.4317 0.7438 0.7438 1.0103 1.0103 1.2044 1.2044 1.9338 1.9338 2.1950 2.1950 2.3962 2.3962 2.7088 2.7088 2.9642 2.9642 3.1999 3.1999 3.3486 3.3486 3.6837 3.6837 3.7633 3.7633 4.0622 4.0622 4.2745 4.2745 4.2974 4.2974 5.5272 5.5272 6.2193 6.2193 6.5247 6.5247 7.2241 7.2241 8.0526 8.0526 8.4402 8.4402 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 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 0.2500-0.5105 ( 7176 PWs) bands (ev): -13.1298 -13.1298 -13.1296 -13.1296 -11.5794 -11.5794 -11.5757 -11.5757 -11.4967 -11.4967 -11.4921 -11.4921 -5.3044 -5.3044 -5.3041 -5.3041 -4.4418 -4.4418 -4.4370 -4.4370 -0.0900 -0.0900 -0.0301 -0.0301 0.9842 0.9842 1.0884 1.0884 1.2287 1.2287 1.2733 1.2733 1.8518 1.8518 1.8556 1.8556 2.1070 2.1070 2.1584 2.1584 2.7645 2.7645 2.7719 2.7719 3.4637 3.4637 3.4778 3.4778 3.8483 3.8483 3.8704 3.8704 4.4197 4.4197 4.4259 4.4259 6.1060 6.1060 6.2260 6.2260 6.6905 6.6905 7.0068 7.0068 8.3442 8.3442 8.3725 8.3725 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 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 ( 7156 PWs) bands (ev): -13.5224 -13.5224 -12.5825 -12.5825 -12.0155 -12.0155 -11.8019 -11.8019 -11.2050 -11.2050 -11.1473 -11.1473 -5.4429 -5.4429 -5.4338 -5.4338 -4.9411 -4.9411 -3.8996 -3.8996 -0.0854 -0.0854 0.0557 0.0557 0.4706 0.4706 0.7983 0.7983 0.8885 0.8885 1.1281 1.1281 1.9761 1.9761 2.4023 2.4023 2.5754 2.5754 2.6487 2.6487 2.9055 2.9055 2.9802 2.9802 3.3997 3.3997 3.7492 3.7492 3.8411 3.8411 4.2227 4.2227 4.3671 4.3671 4.3955 4.3955 5.3203 5.3203 6.2889 6.2889 6.9376 6.9376 7.3096 7.3096 7.9024 7.9024 8.3698 8.3698 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 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 0.2552 ( 7156 PWs) bands (ev): -13.4019 -13.4019 -12.7404 -12.7404 -11.9107 -11.9107 -11.7180 -11.7180 -11.3402 -11.3402 -11.2591 -11.2591 -5.3381 -5.3381 -5.1612 -5.1612 -4.9831 -4.9831 -4.0776 -4.0776 0.0680 0.0680 0.1975 0.1975 0.4159 0.4159 0.8493 0.8493 1.1483 1.1483 1.3327 1.3327 1.7318 1.7318 2.1428 2.1428 2.2427 2.2427 2.3561 2.3561 2.6582 2.6582 2.9756 2.9756 3.2012 3.2012 3.6880 3.6880 4.0040 4.0040 4.1809 4.1809 4.2421 4.2421 4.2794 4.2794 5.7442 5.7442 6.7226 6.7226 6.8388 6.8388 7.3291 7.3291 7.7971 7.7971 8.5120 8.5120 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 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 = 0.0000-0.5000-0.5105 ( 7172 PWs) bands (ev): -13.0895 -13.0895 -13.0895 -13.0895 -11.6405 -11.6405 -11.6405 -11.6405 -11.5015 -11.5015 -11.5015 -11.5015 -5.1292 -5.1292 -5.1292 -5.1292 -4.5734 -4.5734 -4.5734 -4.5734 0.1171 0.1171 0.1171 0.1171 1.1193 1.1193 1.1193 1.1193 1.2518 1.2518 1.2518 1.2518 1.8278 1.8278 1.8278 1.8278 2.0385 2.0385 2.0385 2.0385 2.2116 2.2116 2.2116 2.2116 3.4644 3.4644 3.4644 3.4644 4.1866 4.1866 4.1866 4.1866 4.2195 4.2195 4.2195 4.2195 6.3977 6.3977 6.3977 6.3977 7.2364 7.2364 7.2364 7.2364 8.0493 8.0493 8.0493 8.0493 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 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 ( 7179 PWs) bands (ev): -13.5275 -13.5275 -12.5838 -12.5838 -11.9083 -11.9083 -11.9028 -11.9028 -11.2029 -11.2029 -11.1474 -11.1474 -5.5139 -5.5139 -5.2830 -5.2830 -5.0929 -5.0929 -3.8284 -3.8284 -0.2290 -0.2290 0.2735 0.2735 0.5767 0.5767 0.6410 0.6410 0.8222 0.8222 1.1963 1.1963 1.9015 1.9015 2.4118 2.4118 2.5820 2.5820 2.8262 2.8262 2.9394 2.9394 3.0982 3.0982 3.4665 3.4665 3.5685 3.5685 3.6721 3.6721 4.1996 4.1996 4.2666 4.2666 4.4387 4.4387 5.4785 5.4785 6.1337 6.1337 6.7182 6.7182 7.3185 7.3185 7.7412 7.7412 8.6543 8.6543 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 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 0.2552 ( 7163 PWs) bands (ev): -13.4065 -13.4065 -12.7422 -12.7422 -11.8146 -11.8146 -11.8091 -11.8091 -11.3229 -11.3229 -11.2715 -11.2715 -5.3678 -5.3678 -5.1310 -5.1310 -5.0570 -5.0570 -4.0011 -4.0011 0.0018 0.0018 0.2352 0.2352 0.4331 0.4331 0.8529 0.8529 1.0205 1.0205 1.3666 1.3666 1.7726 1.7726 2.1805 2.1805 2.3011 2.3011 2.5907 2.5907 2.7057 2.7057 2.8763 2.8763 3.3144 3.3144 3.4544 3.4544 3.8969 3.8969 4.0943 4.0943 4.2540 4.2540 4.3849 4.3849 5.8361 5.8361 6.3499 6.3499 6.7318 6.7318 7.4022 7.4022 7.8939 7.8939 8.5026 8.5026 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 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 0.2500-0.5105 ( 7182 PWs) bands (ev): -13.0934 -13.0934 -13.0924 -13.0924 -11.6091 -11.6091 -11.5805 -11.5805 -11.5584 -11.5584 -11.5247 -11.5247 -5.3111 -5.3111 -5.0212 -5.0212 -4.7031 -4.7031 -4.3636 -4.3636 0.0484 0.0484 0.2183 0.2183 0.8330 0.8330 0.9354 0.9354 1.2471 1.2471 1.4400 1.4400 1.8321 1.8321 1.8868 1.8868 2.0247 2.0247 2.1539 2.1539 2.5000 2.5000 2.5358 2.5358 3.2168 3.2168 3.2764 3.2764 3.8681 3.8681 4.1480 4.1480 4.2781 4.2781 4.5243 4.5243 6.1647 6.1647 6.4769 6.4769 6.8099 6.8099 7.3107 7.3107 8.0440 8.0440 8.4164 8.4164 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 0.9939 0.9939 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 ( 7188 PWs) bands (ev): -13.4708 -13.4708 -12.5650 -12.5650 -12.0109 -12.0109 -11.9018 -11.9018 -11.2043 -11.2043 -11.1752 -11.1752 -5.5588 -5.5588 -5.1800 -5.1800 -4.7984 -4.7984 -4.0827 -4.0827 -0.4146 -0.4146 0.2887 0.2887 0.6754 0.6754 0.9297 0.9297 0.9987 0.9987 1.4149 1.4149 1.7129 1.7129 2.0908 2.0908 2.2633 2.2633 2.6592 2.6592 2.9258 2.9258 3.0765 3.0765 3.1796 3.1796 3.4873 3.4873 3.6670 3.6670 4.3304 4.3304 4.3602 4.3602 4.3704 4.3704 5.7783 5.7783 6.2537 6.2537 7.0830 7.0830 7.5612 7.5612 7.9989 7.9989 8.2959 8.2959 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 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 0.2552 ( 7170 PWs) bands (ev): -13.3543 -13.3543 -12.7169 -12.7169 -11.9074 -11.9074 -11.8094 -11.8094 -11.3370 -11.3370 -11.2963 -11.2963 -5.3583 -5.3583 -5.1166 -5.1166 -4.7605 -4.7605 -4.2291 -4.2291 -0.1202 -0.1202 0.3681 0.3681 0.6174 0.6174 1.0049 1.0049 1.1918 1.1918 1.4925 1.4925 1.5431 1.5431 2.0981 2.0981 2.1604 2.1604 2.2001 2.2001 2.4704 2.4704 2.7950 2.7950 3.1960 3.1960 3.3648 3.3648 4.0063 4.0063 4.1615 4.1615 4.1915 4.1915 4.4728 4.4728 6.0469 6.0469 6.4929 6.4929 7.1546 7.1546 7.4150 7.4150 7.8781 7.8781 8.2512 8.2512 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 0.9999 0.9999 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 = 0.2500-0.5000-0.5105 ( 7140 PWs) bands (ev): -13.0531 -13.0531 -13.0531 -13.0531 -11.6527 -11.6527 -11.6526 -11.6526 -11.5506 -11.5506 -11.5505 -11.5505 -5.0817 -5.0817 -5.0797 -5.0797 -4.5765 -4.5765 -4.5740 -4.5740 0.2728 0.2728 0.3666 0.3666 0.8278 0.8278 1.0025 1.0025 1.3746 1.3746 1.4058 1.4058 1.6972 1.6972 1.8327 1.8327 1.9806 1.9806 2.0281 2.0281 2.1508 2.1508 2.2264 2.2264 3.1731 3.1731 3.1783 3.1783 4.0551 4.0551 4.0658 4.0658 4.4235 4.4235 4.4483 4.4483 6.3847 6.3847 6.5480 6.5480 7.1433 7.1433 7.3763 7.3763 7.9907 7.9907 8.0368 8.0368 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 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 ( 7164 PWs) bands (ev): -13.4131 -13.4131 -12.5469 -12.5469 -12.0069 -12.0069 -12.0056 -12.0056 -11.2038 -11.2038 -11.2034 -11.2034 -5.6505 -5.6505 -4.6903 -4.6903 -4.6833 -4.6833 -4.4976 -4.4976 -0.6297 -0.6297 0.4998 0.4998 0.8952 0.8952 1.2340 1.2340 1.2434 1.2434 1.3518 1.3518 1.6182 1.6182 1.8560 1.8560 1.8651 1.8651 2.5165 2.5165 2.8039 2.8039 2.9360 2.9360 3.2639 3.2639 3.3242 3.3242 3.4819 3.4819 4.3238 4.3238 4.3258 4.3258 4.4954 4.4954 6.2900 6.2900 6.3175 6.3175 6.9915 6.9915 7.8017 7.8017 8.0654 8.0654 8.2494 8.2494 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 0.9993 0.9993 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 0.2552 ( 7164 PWs) bands (ev): -13.3017 -13.3017 -12.6923 -12.6923 -11.9048 -11.9048 -11.9036 -11.9036 -11.3347 -11.3347 -11.3341 -11.3341 -5.4628 -5.4628 -4.6478 -4.6478 -4.6316 -4.6316 -4.6268 -4.6268 -0.2867 -0.2867 0.6771 0.6771 0.9568 0.9568 1.1155 1.1155 1.2297 1.2297 1.3587 1.3587 1.6591 1.6591 1.7270 1.7270 1.8751 1.8751 2.2012 2.2012 2.3640 2.3640 2.6355 2.6355 3.1383 3.1383 3.2076 3.2076 3.9920 3.9920 4.1414 4.1414 4.1655 4.1655 4.5924 4.5924 6.4041 6.4041 6.4553 6.4553 7.1218 7.1218 7.5636 7.5636 7.9212 7.9212 8.1164 8.1164 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 0.5196 0.5196 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 =-0.5000-0.5000-0.5105 ( 7152 PWs) bands (ev): -13.0136 -13.0136 -13.0136 -13.0136 -11.6850 -11.6850 -11.6850 -11.6850 -11.5819 -11.5819 -11.5819 -11.5819 -5.0372 -5.0372 -5.0372 -5.0372 -4.5721 -4.5721 -4.5721 -4.5721 0.5489 0.5489 0.5489 0.5489 0.8940 0.8940 0.8940 0.8940 1.3522 1.3522 1.3522 1.3522 1.7574 1.7574 1.7574 1.7574 1.8551 1.8551 1.8551 1.8551 2.0904 2.0904 2.0904 2.0904 3.0443 3.0443 3.0443 3.0443 4.0199 4.0199 4.0199 4.0199 4.5197 4.5197 4.5197 4.5197 6.5166 6.5166 6.5166 6.5166 7.2947 7.2947 7.2947 7.2947 7.9901 7.9901 7.9901 7.9901 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 0.9956 0.9956 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5935 ev ! total energy = -238.82023450 Ry Harris-Foulkes estimate = -238.82023451 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.91859510 Ry hartree contribution = 86.59203421 Ry xc contribution = -54.88001690 Ry ewald contribution = -158.61360550 Ry smearing contrib. (-TS) = -0.00005122 Ry convergence has been achieved in 18 iterations Writing output data file Bi2O3.save init_run : 1.88s CPU 2.26s WALL ( 1 calls) electrons : 82.29s CPU 88.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.73s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 70.42s CPU 75.75s WALL ( 18 calls) sum_band : 10.63s CPU 11.35s WALL ( 18 calls) v_of_rho : 0.17s CPU 0.19s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.15s CPU 0.17s WALL ( 19 calls) newd : 0.82s CPU 0.84s WALL ( 19 calls) mix_rho : 0.15s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 666 calls) cegterg : 68.73s CPU 74.04s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.22s WALL ( 324 calls) addusdens : 0.36s CPU 0.38s WALL ( 18 calls) Called by *egterg: h_psi : 46.76s CPU 50.93s WALL ( 1350 calls) s_psi : 2.21s CPU 2.22s WALL ( 1350 calls) g_psi : 0.09s CPU 0.11s WALL ( 1008 calls) cdiaghg : 12.89s CPU 12.52s WALL ( 1332 calls) cegterg:over : 3.17s CPU 2.95s WALL ( 1008 calls) cegterg:upda : 1.30s CPU 1.77s WALL ( 1008 calls) cegterg:last : 0.72s CPU 0.87s WALL ( 324 calls) Called by h_psi: h_psi:vloc : 41.97s CPU 45.99s WALL ( 1350 calls) h_psi:vnl : 4.76s CPU 4.86s WALL ( 1350 calls) add_vuspsi : 1.85s CPU 2.24s WALL ( 1350 calls) General routines calbec : 4.00s CPU 3.57s WALL ( 1674 calls) fft : 0.40s CPU 0.45s WALL ( 573 calls) ffts : 0.07s CPU 0.06s WALL ( 148 calls) fftw : 48.47s CPU 52.68s WALL ( 268084 calls) interpolate : 0.17s CPU 0.17s WALL ( 148 calls) Parallel routines fft_scatter : 31.21s CPU 32.85s WALL ( 268805 calls) PWSCF : 1m26.64s CPU 1m35.25s WALL This run was terminated on: 1:30:29 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=