Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:42 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 37 37 11 865 865 138 Max 39 39 12 868 868 140 Sum 1213 1213 361 27725 27725 4477 bravais-lattice index = 14 lattice parameter (alat) = 9.0156 a.u. unit-cell volume = 518.1657 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 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)= 9.015598 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 234, 34) NL pseudopotentials 0.11 Mb ( 117, 64) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 866) G-vector shells 0.00 Mb ( 238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 234, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.07 Mb ( 64, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 25.99890, renormalised to 26.00000 Starting wfc are 32 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 9.7 secs total energy = -79.47428204 Ry Harris-Foulkes estimate = -79.48693761 Ry estimated scf accuracy < 0.03565808 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.2 total cpu time spent up to now is 15.7 secs total energy = -79.47601517 Ry Harris-Foulkes estimate = -79.47745829 Ry estimated scf accuracy < 0.00524771 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.7 total cpu time spent up to now is 18.4 secs total energy = -79.47674370 Ry Harris-Foulkes estimate = -79.47684601 Ry estimated scf accuracy < 0.00090245 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 3.4 total cpu time spent up to now is 21.1 secs total energy = -79.47676892 Ry Harris-Foulkes estimate = -79.47694315 Ry estimated scf accuracy < 0.00037432 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 23.5 secs total energy = -79.47682098 Ry Harris-Foulkes estimate = -79.47682452 Ry estimated scf accuracy < 0.00001183 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 2.2 total cpu time spent up to now is 26.2 secs total energy = -79.47682318 Ry Harris-Foulkes estimate = -79.47682327 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 1.2 total cpu time spent up to now is 28.4 secs total energy = -79.47682288 Ry Harris-Foulkes estimate = -79.47682325 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 31.0 secs total energy = -79.47682306 Ry Harris-Foulkes estimate = -79.47682307 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 33.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -3.9826 -3.9826 1.7675 1.7675 3.1862 3.1862 6.4953 6.4953 7.9945 7.9945 8.2195 8.2195 8.7763 8.7763 8.7763 8.7763 9.1283 9.1283 9.1283 9.1283 9.2526 9.2526 10.8964 10.8964 10.8964 10.8964 16.3895 16.3895 18.1371 18.1371 20.7491 20.7491 20.7491 20.7491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3494 PWs) bands (ev): -3.7065 -3.7065 1.4264 1.4264 2.7358 2.7358 5.5595 5.5595 7.5254 7.5254 7.5879 7.5879 8.1369 8.1369 8.7274 8.7274 9.5109 9.5109 10.2209 10.2209 10.9929 10.9929 11.1615 11.1615 12.5837 12.5837 17.0268 17.0268 17.3502 17.3502 17.3829 17.3829 19.2739 19.2739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3464 PWs) bands (ev): -2.8913 -2.8913 0.1371 0.1371 2.2297 2.2297 4.3523 4.3523 7.1886 7.1886 7.7727 7.7727 8.0747 8.0747 8.7150 8.7150 8.8960 8.8960 12.0334 12.0334 12.7782 12.7782 13.5361 13.5361 13.9957 13.9957 16.1798 16.1798 17.3066 17.3066 17.7924 17.7924 19.7191 19.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5230 18.5230 22.4884 22.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3494 PWs) bands (ev): -3.7065 -3.7065 1.4264 1.4264 2.7358 2.7358 5.5595 5.5595 7.5254 7.5254 7.5879 7.5879 8.1369 8.1369 8.7274 8.7274 9.5109 9.5109 10.2209 10.2209 10.9929 10.9929 11.1615 11.1615 12.5837 12.5837 17.0268 17.0268 17.3502 17.3502 17.3829 17.3829 19.2739 19.2739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3479 PWs) bands (ev): -3.6147 -3.6147 1.4287 1.4287 2.6213 2.6213 5.1364 5.1364 6.7826 6.7826 6.8019 6.8019 9.1771 9.1771 9.5057 9.5057 9.8846 9.8846 10.3474 10.3474 10.9597 10.9597 12.0234 12.0234 12.2045 12.2045 16.6932 16.6932 16.9182 16.9182 18.3713 18.3713 19.2733 19.2733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3494 PWs) bands (ev): -2.9792 -2.9792 0.7322 0.7322 1.9317 1.9317 3.8860 3.8860 6.2933 6.2933 7.1911 7.1911 8.5459 8.5459 9.8421 9.8421 10.1970 10.1970 11.6699 11.6699 12.5708 12.5708 13.5190 13.5190 14.1519 14.1519 15.4945 15.4945 17.0328 17.0328 18.0180 18.0180 18.6894 18.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3497 PWs) bands (ev): -1.8643 -1.8643 -0.7473 -0.7473 1.6159 1.6159 3.1918 3.1918 6.3352 6.3352 7.7261 7.7261 9.1529 9.1529 9.5866 9.5866 10.1343 10.1343 11.4224 11.4224 13.5558 13.5558 14.0815 14.0815 15.2983 15.2983 15.8075 15.8075 17.2716 17.2716 18.3097 18.3097 20.6406 20.6406 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 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3461 PWs) bands (ev): -2.2754 -2.2754 -0.2461 -0.2461 1.5424 1.5424 3.4680 3.4680 6.8904 6.8904 7.2975 7.2975 8.9182 8.9182 9.3595 9.3595 10.4481 10.4481 11.8550 11.8550 11.8719 11.8719 14.2785 14.2785 15.0074 15.0074 16.1540 16.1540 17.5324 17.5324 18.1505 18.1505 20.5728 20.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3475 PWs) bands (ev): -3.2502 -3.2502 0.9799 0.9799 2.0531 2.0531 4.5051 4.5051 7.2334 7.2334 7.4740 7.4740 7.8342 7.8342 9.2073 9.2073 10.1051 10.1051 10.6272 10.6272 11.8046 11.8046 13.3615 13.3615 13.8158 13.8158 15.3869 15.3869 17.8504 17.8504 18.3297 18.3297 19.0672 19.0672 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 0.1188 0.1188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3464 PWs) bands (ev): -2.8913 -2.8913 0.1371 0.1371 2.2297 2.2297 4.3523 4.3523 7.1886 7.1886 7.7727 7.7727 8.0747 8.0747 8.7150 8.7150 8.8960 8.8960 12.0334 12.0334 12.7782 12.7782 13.5361 13.5361 13.9957 13.9957 16.1798 16.1798 17.3066 17.3066 17.7924 17.7924 19.7191 19.7191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3494 PWs) bands (ev): -2.9792 -2.9792 0.7322 0.7322 1.9317 1.9317 3.8860 3.8860 6.2933 6.2933 7.1911 7.1911 8.5459 8.5459 9.8421 9.8421 10.1970 10.1970 11.6699 11.6699 12.5708 12.5708 13.5190 13.5190 14.1519 14.1519 15.4945 15.4945 17.0328 17.0328 18.0180 18.0180 18.6894 18.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3463 PWs) bands (ev): -2.5322 -2.5322 0.8906 0.8906 1.2742 1.2742 3.1808 3.1808 5.5871 5.5871 5.6500 5.6500 10.3147 10.3147 11.1703 11.1703 11.6067 11.6067 11.8630 11.8630 13.3395 13.3395 14.5603 14.5603 14.8191 14.8191 14.8738 14.8738 16.5579 16.5579 17.1117 17.1117 17.5899 17.5899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3460 PWs) bands (ev): -1.5943 -1.5943 0.1227 0.1227 0.5615 0.5615 2.4461 2.4461 5.4996 5.4996 6.6135 6.6135 9.7338 9.7338 11.4812 11.4812 11.8737 11.8737 12.6336 12.6336 13.7355 13.7355 13.9894 13.9894 14.7540 14.7540 16.2690 16.2690 17.3311 17.3311 17.7893 17.7893 19.1379 19.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3480 PWs) bands (ev): -1.2055 -1.2055 -0.4791 -0.4791 0.3912 0.3912 2.5600 2.5600 5.9455 5.9455 8.8902 8.8902 9.0368 9.0368 9.3861 9.3861 11.0447 11.0447 12.1032 12.1032 12.5860 12.5860 14.7593 14.7593 15.1039 15.1039 16.9848 16.9848 18.1728 18.1728 18.3678 18.3678 21.2819 21.2819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3461 PWs) bands (ev): -2.2754 -2.2754 -0.2461 -0.2461 1.5424 1.5424 3.4680 3.4680 6.8904 6.8904 7.2975 7.2975 8.9182 8.9182 9.3595 9.3595 10.4481 10.4481 11.8550 11.8550 11.8719 11.8719 14.2785 14.2785 15.0074 15.0074 16.1540 16.1540 17.5324 17.5324 18.1505 18.1505 20.5728 20.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5230 18.5230 22.4884 22.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3497 PWs) bands (ev): -1.8643 -1.8643 -0.7473 -0.7473 1.6159 1.6159 3.1918 3.1918 6.3352 6.3352 7.7261 7.7261 9.1529 9.1529 9.5866 9.5866 10.1343 10.1343 11.4224 11.4224 13.5558 13.5558 14.0815 14.0815 15.2983 15.2983 15.8075 15.8075 17.2716 17.2716 18.3097 18.3097 20.6406 20.6406 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 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3460 PWs) bands (ev): -1.5943 -1.5943 0.1227 0.1227 0.5615 0.5615 2.4461 2.4461 5.4996 5.4996 6.6135 6.6135 9.7338 9.7338 11.4812 11.4812 11.8737 11.8737 12.6336 12.6336 13.7355 13.7355 13.9894 13.9894 14.7540 14.7540 16.2690 16.2690 17.3311 17.3311 17.7893 17.7893 19.1379 19.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3490 PWs) bands (ev): -1.1028 -1.1028 -0.4215 -0.4215 0.6664 0.6664 2.5717 2.5717 5.1768 5.1768 5.2491 5.2491 11.8786 11.8786 12.0375 12.0375 12.8641 12.8641 13.0311 13.0311 13.4470 13.4470 13.5378 13.5378 14.3351 14.3351 16.0271 16.0271 18.1056 18.1056 18.2661 18.2661 18.6401 18.6402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3494 PWs) bands (ev): -2.9792 -2.9792 0.7322 0.7322 1.9317 1.9317 3.8860 3.8860 6.2933 6.2933 7.1911 7.1911 8.5459 8.5459 9.8421 9.8421 10.1970 10.1970 11.6699 11.6699 12.5708 12.5708 13.5190 13.5190 14.1519 14.1519 15.4945 15.4945 17.0328 17.0328 18.0180 18.0180 18.6894 18.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3475 PWs) bands (ev): -3.2502 -3.2502 0.9799 0.9799 2.0531 2.0531 4.5051 4.5051 7.2334 7.2334 7.4740 7.4740 7.8342 7.8342 9.2073 9.2073 10.1051 10.1051 10.6272 10.6272 11.8046 11.8046 13.3615 13.3615 13.8158 13.8158 15.3869 15.3869 17.8504 17.8504 18.3297 18.3297 19.0672 19.0672 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 0.1188 0.1188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3470 PWs) bands (ev): -2.1837 -2.1837 0.3127 0.3127 1.0400 1.0400 2.7416 2.7416 6.8116 6.8116 7.1590 7.1590 7.9469 7.9469 11.1078 11.1078 11.6242 11.6242 12.0113 12.0113 12.3719 12.3719 13.4644 13.4644 15.1533 15.1533 16.3677 16.3677 17.2912 17.2912 17.9359 17.9359 19.4980 19.4980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3478 PWs) bands (ev): -1.1177 -1.1177 -0.7217 -0.7217 0.7370 0.7370 2.1973 2.1973 7.2139 7.2139 7.2315 7.2315 9.2110 9.2110 9.2274 9.2274 11.4715 11.4715 11.9693 11.9693 13.8037 13.8037 14.0533 14.0533 15.2919 15.2919 16.5586 16.5586 17.7003 17.7003 18.1029 18.1029 21.4511 21.4512 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3497 PWs) bands (ev): -1.8643 -1.8643 -0.7473 -0.7473 1.6159 1.6159 3.1918 3.1918 6.3352 6.3352 7.7261 7.7261 9.1529 9.1529 9.5866 9.5866 10.1343 10.1343 11.4224 11.4224 13.5558 13.5558 14.0815 14.0815 15.2983 15.2983 15.8075 15.8075 17.2716 17.2716 18.3097 18.3097 20.6406 20.6406 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 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3461 PWs) bands (ev): -2.2754 -2.2754 -0.2461 -0.2461 1.5424 1.5424 3.4680 3.4680 6.8904 6.8904 7.2975 7.2975 8.9182 8.9182 9.3595 9.3595 10.4481 10.4481 11.8550 11.8550 11.8719 11.8719 14.2785 14.2785 15.0074 15.0074 16.1540 16.1540 17.5324 17.5324 18.1505 18.1505 20.5728 20.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3470 PWs) bands (ev): -2.1837 -2.1837 0.3127 0.3127 1.0400 1.0400 2.7416 2.7416 6.8116 6.8116 7.1590 7.1590 7.9469 7.9469 11.1078 11.1078 11.6242 11.6242 12.0113 12.0113 12.3719 12.3719 13.4644 13.4644 15.1533 15.1533 16.3677 16.3677 17.2912 17.2912 17.9359 17.9359 19.4980 19.4980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3460 PWs) bands (ev): -1.5943 -1.5943 0.1227 0.1227 0.5615 0.5615 2.4461 2.4461 5.4996 5.4996 6.6135 6.6135 9.7338 9.7338 11.4812 11.4812 11.8737 11.8737 12.6336 12.6336 13.7355 13.7355 13.9894 13.9894 14.7540 14.7540 16.2690 16.2690 17.3311 17.3311 17.7893 17.7893 19.1379 19.1379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3442 PWs) bands (ev): -0.7857 -0.7857 -0.2467 -0.2467 0.0448 0.0448 1.8155 1.8155 6.5170 6.5170 6.8677 6.8677 9.2980 9.2980 9.8557 9.8557 12.7498 12.7498 13.2520 13.2520 13.8818 13.8818 14.2418 14.2418 15.3643 15.3643 15.8804 15.8804 17.3687 17.3687 17.4389 17.4389 20.3718 20.3718 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 0.4165 0.4165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3478 PWs) bands (ev): -1.1177 -1.1177 -0.7217 -0.7217 0.7370 0.7370 2.1973 2.1973 7.2139 7.2139 7.2315 7.2315 9.2110 9.2110 9.2274 9.2274 11.4715 11.4715 11.9693 11.9693 13.8037 13.8037 14.0533 14.0533 15.2919 15.2919 16.5586 16.5586 17.7003 17.7003 18.1029 18.1029 21.4511 21.4512 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3480 PWs) bands (ev): -1.2055 -1.2055 -0.4791 -0.4791 0.3912 0.3912 2.5600 2.5600 5.9455 5.9455 8.8902 8.8902 9.0368 9.0368 9.3861 9.3861 11.0447 11.0447 12.1032 12.1032 12.5860 12.5860 14.7593 14.7593 15.1039 15.1039 16.9848 16.9848 18.1728 18.1728 18.3678 18.3678 21.2819 21.2821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3478 PWs) bands (ev): -1.1177 -1.1177 -0.7217 -0.7217 0.7370 0.7370 2.1973 2.1973 7.2139 7.2139 7.2315 7.2315 9.2110 9.2110 9.2274 9.2274 11.4715 11.4715 11.9693 11.9693 13.8037 13.8037 14.0533 14.0533 15.2919 15.2919 16.5586 16.5586 17.7003 17.7003 18.1029 18.1029 21.4511 21.4511 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3597 ev ! total energy = -79.47682307 Ry Harris-Foulkes estimate = -79.47682307 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 33.39700446 Ry hartree contribution = 2.01133386 Ry xc contribution = -17.54198659 Ry ewald contribution = -97.34303631 Ry smearing contrib. (-TS) = -0.00013849 Ry convergence has been achieved in 9 iterations Writing output data file BiI3.save init_run : 1.12s CPU 1.61s WALL ( 1 calls) electrons : 29.71s CPU 30.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 1.07s WALL ( 1 calls) potinit : 0.04s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 25.74s CPU 26.29s WALL ( 10 calls) sum_band : 3.85s CPU 3.91s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.09s WALL ( 10 calls) mix_rho : 0.05s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 672 calls) cegterg : 25.25s CPU 25.76s WALL ( 320 calls) Called by sum_band: Called by *egterg: h_psi : 21.95s CPU 22.64s WALL ( 1187 calls) g_psi : 0.02s CPU 0.03s WALL ( 835 calls) cdiaghg : 2.67s CPU 2.47s WALL ( 1123 calls) cegterg:over : 0.48s CPU 0.50s WALL ( 835 calls) cegterg:upda : 0.10s CPU 0.19s WALL ( 835 calls) cegterg:last : 0.05s CPU 0.11s WALL ( 320 calls) Called by h_psi: h_psi:vloc : 21.39s CPU 21.75s WALL ( 1187 calls) h_psi:vnl : 0.55s CPU 0.87s WALL ( 1187 calls) add_vuspsi : 0.24s CPU 0.30s WALL ( 1187 calls) General routines calbec : 0.31s CPU 0.56s WALL ( 1187 calls) fft : 0.06s CPU 0.15s WALL ( 171 calls) fftw : 24.94s CPU 24.74s WALL ( 128376 calls) Parallel routines fft_scatter : 22.32s CPU 16.89s WALL ( 128547 calls) PWSCF : 32.56s CPU 35.82s WALL This run was terminated on: 14:26:18 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=