Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 35 10 3680 928 141 Max 89 36 12 3685 954 144 Sum 3181 1289 365 132523 33831 5153 bravais-lattice index = 14 lattice parameter (alat) = 9.3710 a.u. unit-cell volume = 803.1130 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.370962 celldm(2)= 1.000000 celldm(3)= 0.975942 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 0.975942 ) 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 1.024651 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Bi 15.00 208.98040 Bi( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2049302), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4098603), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2049302), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4098603), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2049302), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4098603), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2049302), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4098603), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2049302), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4098603), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2049302), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4098603), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 132523 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 33831 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 250, 68) NL pseudopotentials 0.26 Mb ( 125, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3685) G-vector shells 0.01 Mb ( 1719) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 250, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.28 Mb ( 136, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 55.99242, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 32.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 4.8 total cpu time spent up to now is 10.8 secs total energy = -589.92124459 Ry Harris-Foulkes estimate = -589.92935427 Ry estimated scf accuracy < 0.01998523 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -589.92403472 Ry Harris-Foulkes estimate = -589.92526699 Ry estimated scf accuracy < 0.00252887 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.2 secs total energy = -589.92460711 Ry Harris-Foulkes estimate = -589.92471532 Ry estimated scf accuracy < 0.00032033 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 2.9 total cpu time spent up to now is 20.2 secs total energy = -589.92466350 Ry Harris-Foulkes estimate = -589.92468488 Ry estimated scf accuracy < 0.00004006 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -589.92467377 Ry Harris-Foulkes estimate = -589.92467373 Ry estimated scf accuracy < 0.00000087 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -589.92467398 Ry Harris-Foulkes estimate = -589.92467401 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 29.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4255 PWs) bands (ev): -13.6739 -13.6739 -13.6563 -13.6563 -13.6529 -13.6529 -13.6501 -13.6501 -10.7172 -10.7172 -10.7020 -10.7020 -10.6804 -10.6804 -10.6751 -10.6751 -10.6686 -10.6686 -10.6474 -10.6474 -4.6330 -4.6330 -4.6154 -4.6154 -4.6054 -4.6054 -4.5981 -4.5981 -3.8351 -3.8351 -3.8043 -3.8043 -3.7714 -3.7714 -3.7213 -3.7213 -3.6929 -3.6929 -3.6616 -3.6616 -1.6697 -1.6697 0.9963 0.9963 5.7948 5.7948 6.6124 6.6124 7.3249 7.3249 7.6390 7.6390 8.0702 8.0702 10.7529 10.7529 11.0842 11.0842 12.1161 12.1161 13.5457 13.5457 13.6784 13.6784 14.0466 14.0466 14.2012 14.2012 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 0.0000 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 0.0000 0.2049 ( 4236 PWs) bands (ev): -13.6738 -13.6738 -13.6558 -13.6558 -13.6529 -13.6529 -13.6499 -13.6499 -10.7168 -10.7168 -10.7019 -10.7019 -10.6791 -10.6791 -10.6751 -10.6751 -10.6675 -10.6675 -10.6477 -10.6477 -4.6334 -4.6334 -4.6159 -4.6159 -4.6047 -4.6047 -4.6009 -4.6009 -3.8389 -3.8389 -3.8048 -3.8048 -3.7697 -3.7697 -3.7209 -3.7209 -3.6942 -3.6942 -3.6627 -3.6627 -1.4864 -1.4864 0.8169 0.8169 4.9848 4.9848 6.7691 6.7691 7.6332 7.6332 7.7755 7.7755 9.1479 9.1479 10.5502 10.5502 10.7751 10.7751 11.4290 11.4290 12.7502 12.7502 12.9928 12.9928 13.6751 13.6751 14.9711 14.9711 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 0.0000 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 0.0000 0.4099 ( 4216 PWs) bands (ev): -13.6737 -13.6737 -13.6550 -13.6550 -13.6528 -13.6528 -13.6494 -13.6494 -10.7161 -10.7161 -10.7016 -10.7016 -10.6768 -10.6768 -10.6751 -10.6751 -10.6655 -10.6655 -10.6483 -10.6483 -4.6344 -4.6344 -4.6161 -4.6161 -4.6053 -4.6053 -4.6044 -4.6044 -3.8447 -3.8447 -3.8060 -3.8060 -3.7674 -3.7674 -3.7200 -3.7200 -3.6967 -3.6967 -3.6641 -3.6641 -1.0589 -1.0589 0.3560 0.3560 4.2683 4.2683 7.3337 7.3337 8.0538 8.0538 8.5220 8.5220 9.0008 9.0008 9.8526 9.8526 9.8979 9.8979 11.5734 11.5734 12.1495 12.1495 13.1109 13.1109 14.3383 14.3383 14.7917 14.7917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4210 PWs) bands (ev): -13.6718 -13.6718 -13.6570 -13.6570 -13.6533 -13.6533 -13.6505 -13.6505 -10.7146 -10.7146 -10.6992 -10.6992 -10.6830 -10.6830 -10.6754 -10.6754 -10.6652 -10.6652 -10.6516 -10.6516 -4.6264 -4.6264 -4.6156 -4.6156 -4.6002 -4.6002 -4.5995 -4.5995 -3.8272 -3.8272 -3.7943 -3.7943 -3.7678 -3.7678 -3.7283 -3.7283 -3.7075 -3.7075 -3.6804 -3.6804 -1.4592 -1.4592 0.7173 0.7173 5.7271 5.7271 6.0426 6.0426 7.2075 7.2075 8.0671 8.0671 9.2378 9.2378 10.0202 10.0202 10.7447 10.7447 12.1797 12.1797 12.7891 12.7891 13.3573 13.3573 13.9844 13.9844 14.9925 14.9925 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 0.2000 0.2049 ( 4222 PWs) bands (ev): -13.6717 -13.6717 -13.6567 -13.6567 -13.6531 -13.6531 -13.6502 -13.6502 -10.7144 -10.7144 -10.6989 -10.6989 -10.6829 -10.6829 -10.6745 -10.6745 -10.6644 -10.6644 -10.6517 -10.6517 -4.6272 -4.6272 -4.6164 -4.6164 -4.6025 -4.6025 -4.5993 -4.5993 -3.8314 -3.8314 -3.7952 -3.7952 -3.7664 -3.7664 -3.7280 -3.7280 -3.7098 -3.7098 -3.6812 -3.6812 -1.2803 -1.2803 0.6322 0.6322 4.8833 4.8833 6.2038 6.2038 7.3999 7.3999 8.7143 8.7143 9.2112 9.2112 9.8260 9.8260 10.7458 10.7458 12.0006 12.0006 12.6137 12.6137 13.1639 13.1639 13.8861 13.8861 14.5686 14.5686 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 0.2000 0.4099 ( 4227 PWs) bands (ev): -13.6717 -13.6717 -13.6564 -13.6564 -13.6527 -13.6527 -13.6498 -13.6498 -10.7140 -10.7140 -10.6985 -10.6985 -10.6828 -10.6828 -10.6729 -10.6729 -10.6630 -10.6630 -10.6520 -10.6520 -4.6284 -4.6284 -4.6176 -4.6176 -4.6065 -4.6065 -4.5989 -4.5989 -3.8378 -3.8378 -3.7966 -3.7966 -3.7644 -3.7644 -3.7275 -3.7275 -3.7132 -3.7132 -3.6821 -3.6821 -0.8705 -0.8705 0.3430 0.3430 4.1217 4.1217 6.4365 6.4365 7.6956 7.6956 8.7277 8.7277 9.2276 9.2276 9.6064 9.6064 10.8403 10.8403 11.8895 11.8895 12.7032 12.7032 12.9815 12.9815 13.3542 13.3542 14.4849 14.4849 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 0.4000-0.0000 ( 4222 PWs) bands (ev): -13.6666 -13.6666 -13.6608 -13.6608 -13.6527 -13.6527 -13.6514 -13.6514 -10.7076 -10.7076 -10.6977 -10.6977 -10.6857 -10.6857 -10.6726 -10.6726 -10.6647 -10.6647 -10.6580 -10.6580 -4.6169 -4.6169 -4.6132 -4.6132 -4.6006 -4.6006 -4.5957 -4.5957 -3.8007 -3.8007 -3.7644 -3.7644 -3.7598 -3.7598 -3.7528 -3.7528 -3.7388 -3.7388 -3.7215 -3.7215 -0.8634 -0.8634 -0.0262 -0.0262 5.5927 5.5927 5.8438 5.8438 7.7569 7.7569 8.0410 8.0410 8.9305 8.9305 9.5573 9.5573 11.6019 11.6019 12.1100 12.1100 12.1388 12.1388 13.3394 13.3394 14.6692 14.6692 14.9621 14.9621 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 0.4000 0.2049 ( 4235 PWs) bands (ev): -13.6666 -13.6666 -13.6608 -13.6608 -13.6524 -13.6524 -13.6512 -13.6512 -10.7075 -10.7075 -10.6976 -10.6976 -10.6857 -10.6857 -10.6727 -10.6727 -10.6638 -10.6638 -10.6575 -10.6575 -4.6186 -4.6186 -4.6149 -4.6149 -4.6016 -4.6016 -4.5958 -4.5958 -3.8052 -3.8052 -3.7676 -3.7676 -3.7596 -3.7596 -3.7530 -3.7530 -3.7383 -3.7383 -3.7219 -3.7219 -0.7099 -0.7099 0.0454 0.0454 4.9652 4.9652 5.5359 5.5359 7.8360 7.8360 8.3362 8.3362 8.9159 8.9159 9.6565 9.6565 11.3047 11.3047 12.4201 12.4201 12.8042 12.8042 13.4064 13.4064 13.6558 13.6558 14.4807 14.4811 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 0.4000 0.4099 ( 4229 PWs) bands (ev): -13.6666 -13.6666 -13.6608 -13.6608 -13.6519 -13.6519 -13.6508 -13.6508 -10.7074 -10.7074 -10.6975 -10.6975 -10.6857 -10.6857 -10.6730 -10.6730 -10.6623 -10.6623 -10.6566 -10.6566 -4.6211 -4.6211 -4.6177 -4.6177 -4.6030 -4.6030 -4.5958 -4.5958 -3.8121 -3.8121 -3.7740 -3.7740 -3.7590 -3.7590 -3.7522 -3.7522 -3.7373 -3.7373 -3.7224 -3.7224 -0.3873 -0.3873 0.1250 0.1250 4.1608 4.1608 4.9803 4.9803 8.1391 8.1391 8.8798 8.8798 9.3363 9.3363 9.7786 9.7786 10.3771 10.3771 11.2966 11.2966 12.3260 12.3260 13.0219 13.0219 14.4629 14.4629 15.3072 15.3075 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 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 4234 PWs) bands (ev): -13.6705 -13.6705 -13.6579 -13.6579 -13.6541 -13.6541 -13.6494 -13.6494 -10.7105 -10.7105 -10.6991 -10.6991 -10.6866 -10.6866 -10.6718 -10.6718 -10.6635 -10.6635 -10.6560 -10.6560 -4.6225 -4.6225 -4.6176 -4.6176 -4.6038 -4.6038 -4.5948 -4.5948 -3.8208 -3.8208 -3.7915 -3.7915 -3.7648 -3.7648 -3.7343 -3.7343 -3.7140 -3.7140 -3.6919 -3.6919 -1.2595 -1.2595 0.5590 0.5590 5.1701 5.1701 5.8037 5.8037 7.6135 7.6135 8.2558 8.2558 9.3768 9.3768 9.9929 9.9929 11.1369 11.1369 11.8699 11.8699 12.6805 12.6805 13.3062 13.3062 13.8120 13.8120 14.7862 14.7862 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 = 0.2000 0.2000 0.2049 ( 4213 PWs) bands (ev): -13.6704 -13.6704 -13.6579 -13.6579 -13.6537 -13.6537 -13.6492 -13.6492 -10.7104 -10.7104 -10.6989 -10.6989 -10.6865 -10.6865 -10.6711 -10.6711 -10.6627 -10.6627 -10.6562 -10.6562 -4.6229 -4.6229 -4.6187 -4.6187 -4.6059 -4.6059 -4.5950 -4.5950 -3.8252 -3.8252 -3.7916 -3.7916 -3.7655 -3.7655 -3.7340 -3.7340 -3.7152 -3.7152 -3.6920 -3.6920 -1.0853 -1.0853 0.5234 0.5234 4.9482 4.9482 5.4820 5.4820 7.5670 7.5670 8.4123 8.4123 9.3448 9.3448 9.7651 9.7651 11.0319 11.0319 12.0660 12.0660 12.9617 12.9617 13.4104 13.4104 13.6099 13.6099 14.6200 14.6200 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 = 0.2000 0.2000 0.4099 ( 4243 PWs) bands (ev): -13.6704 -13.6704 -13.6578 -13.6578 -13.6531 -13.6531 -13.6490 -13.6490 -10.7102 -10.7102 -10.6986 -10.6986 -10.6865 -10.6865 -10.6698 -10.6698 -10.6615 -10.6615 -10.6562 -10.6562 -4.6245 -4.6245 -4.6201 -4.6201 -4.6097 -4.6097 -4.5954 -4.5954 -3.8324 -3.8324 -3.7923 -3.7923 -3.7672 -3.7672 -3.7337 -3.7337 -3.7167 -3.7167 -3.6923 -3.6923 -0.6940 -0.6940 0.3445 0.3445 4.1588 4.1588 6.1828 6.1828 7.0358 7.0358 7.7307 7.7307 9.4737 9.4737 9.9080 9.9080 11.3663 11.3663 11.7747 11.7747 12.7194 12.7194 13.3696 13.3696 13.9929 13.9929 14.6459 14.6459 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 = 0.2000 0.4000-0.0000 ( 4234 PWs) bands (ev): -13.6672 -13.6672 -13.6616 -13.6616 -13.6529 -13.6529 -13.6490 -13.6490 -10.7042 -10.7042 -10.6967 -10.6967 -10.6874 -10.6874 -10.6730 -10.6730 -10.6657 -10.6657 -10.6580 -10.6580 -4.6191 -4.6191 -4.6132 -4.6132 -4.6084 -4.6084 -4.5928 -4.5928 -3.8046 -3.8046 -3.7801 -3.7801 -3.7631 -3.7631 -3.7505 -3.7505 -3.7246 -3.7246 -3.7126 -3.7126 -0.7055 -0.7055 0.0206 0.0206 4.8749 4.8749 5.3100 5.3100 8.1277 8.1277 8.3237 8.3237 9.1410 9.1410 9.9755 9.9755 11.5552 11.5552 12.2818 12.2818 12.6162 12.6162 13.2270 13.2270 13.5791 13.5791 14.0970 14.0970 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 = 0.2000 0.4000 0.2049 ( 4225 PWs) bands (ev): -13.6672 -13.6672 -13.6616 -13.6616 -13.6526 -13.6526 -13.6489 -13.6489 -10.7043 -10.7043 -10.6967 -10.6967 -10.6873 -10.6873 -10.6731 -10.6731 -10.6654 -10.6654 -10.6572 -10.6572 -4.6199 -4.6199 -4.6153 -4.6153 -4.6091 -4.6091 -4.5940 -4.5940 -3.8092 -3.8092 -3.7800 -3.7800 -3.7678 -3.7678 -3.7514 -3.7514 -3.7229 -3.7229 -3.7114 -3.7114 -0.5569 -0.5569 0.0951 0.0951 4.8817 4.8817 5.1393 5.1393 7.1746 7.1746 7.8133 7.8133 9.6351 9.6351 10.1140 10.1140 11.1667 11.1667 11.7440 11.7440 13.2337 13.2337 13.7229 13.7229 14.0245 14.0245 14.7607 14.7608 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 = 0.2000 0.4000 0.4099 ( 4235 PWs) bands (ev): -13.6672 -13.6672 -13.6617 -13.6617 -13.6522 -13.6522 -13.6487 -13.6487 -10.7045 -10.7045 -10.6969 -10.6969 -10.6873 -10.6873 -10.6731 -10.6731 -10.6649 -10.6649 -10.6558 -10.6558 -4.6222 -4.6222 -4.6190 -4.6190 -4.6096 -4.6096 -4.5958 -4.5958 -3.8169 -3.8169 -3.7805 -3.7805 -3.7748 -3.7748 -3.7523 -3.7523 -3.7202 -3.7202 -3.7092 -3.7092 -0.2511 -0.2511 0.1871 0.1871 4.3682 4.3682 5.1372 5.1372 6.8976 6.8976 7.5142 7.5142 8.6730 8.6730 9.4858 9.4858 11.3423 11.3423 12.1028 12.1028 13.7418 13.7418 14.5335 14.5335 14.9641 14.9641 15.5757 15.5757 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 = 0.4000 0.4000-0.0000 ( 4246 PWs) bands (ev): -13.6671 -13.6671 -13.6645 -13.6645 -13.6503 -13.6503 -13.6478 -13.6478 -10.6988 -10.6988 -10.6937 -10.6937 -10.6878 -10.6878 -10.6792 -10.6792 -10.6644 -10.6644 -10.6588 -10.6588 -4.6220 -4.6220 -4.6184 -4.6184 -4.6079 -4.6079 -4.5969 -4.5969 -3.8057 -3.8057 -3.7926 -3.7926 -3.7648 -3.7648 -3.7597 -3.7597 -3.7055 -3.7055 -3.7025 -3.7025 -0.3206 -0.3206 -0.0038 -0.0038 4.1847 4.1847 4.4341 4.4341 8.5863 8.5863 8.9423 8.9423 9.6766 9.6766 10.6318 10.6318 10.8017 10.8017 11.4795 11.4795 11.8957 11.8957 12.4444 12.4444 14.5611 14.5611 14.9711 14.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2049 ( 4235 PWs) bands (ev): -13.6671 -13.6671 -13.6645 -13.6645 -13.6502 -13.6502 -13.6478 -13.6478 -10.6990 -10.6990 -10.6940 -10.6940 -10.6879 -10.6879 -10.6797 -10.6797 -10.6640 -10.6640 -10.6580 -10.6580 -4.6225 -4.6225 -4.6191 -4.6191 -4.6104 -4.6104 -4.5992 -4.5992 -3.8100 -3.8100 -3.7945 -3.7945 -3.7686 -3.7686 -3.7619 -3.7619 -3.7029 -3.7029 -3.7000 -3.7000 -0.1928 -0.1928 0.0890 0.0890 4.4463 4.4463 4.5975 4.5975 7.1934 7.1934 7.8936 7.8936 8.6820 8.6820 9.4683 9.4683 11.7872 11.7872 12.5181 12.5181 13.4143 13.4143 14.1202 14.1202 15.2578 15.2579 15.4086 15.4086 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 = 0.4000 0.4000 0.4099 ( 4244 PWs) bands (ev): -13.6671 -13.6671 -13.6644 -13.6644 -13.6500 -13.6500 -13.6477 -13.6477 -10.6993 -10.6993 -10.6944 -10.6944 -10.6883 -10.6883 -10.6805 -10.6805 -10.6633 -10.6633 -10.6566 -10.6566 -4.6247 -4.6247 -4.6219 -4.6219 -4.6124 -4.6124 -4.6024 -4.6024 -3.8175 -3.8175 -3.7993 -3.7993 -3.7726 -3.7726 -3.7642 -3.7642 -3.6990 -3.6990 -3.6958 -3.6958 0.0504 0.0504 0.2364 0.2364 4.8288 4.8288 5.2066 5.2066 6.1947 6.1947 6.7011 6.7011 7.3006 7.3006 7.9556 7.9556 13.0918 13.0918 13.7001 13.7001 15.4073 15.4073 15.5357 15.5358 16.1165 16.1165 16.5438 16.5438 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 the Fermi energy is 10.3841 ev ! total energy = -589.92467399 Ry Harris-Foulkes estimate = -589.92467399 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.17758748 Ry hartree contribution = 129.02357922 Ry xc contribution = -156.85097731 Ry ewald contribution = -383.91960374 Ry smearing contrib. (-TS) = -0.00008468 Ry convergence has been achieved in 7 iterations Writing output data file InBi.save init_run : 1.24s CPU 1.62s WALL ( 1 calls) electrons : 24.27s CPU 25.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.75s CPU 20.13s WALL ( 8 calls) sum_band : 3.70s CPU 4.16s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.83s CPU 1.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 306 calls) cegterg : 19.01s CPU 19.34s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.63s WALL ( 144 calls) addusdens : 0.56s CPU 0.99s WALL ( 8 calls) Called by *egterg: h_psi : 13.05s CPU 13.34s WALL ( 550 calls) s_psi : 0.79s CPU 0.75s WALL ( 550 calls) g_psi : 0.02s CPU 0.03s WALL ( 388 calls) cdiaghg : 4.20s CPU 4.21s WALL ( 514 calls) cegterg:over : 0.59s CPU 0.62s WALL ( 388 calls) cegterg:upda : 0.43s CPU 0.47s WALL ( 388 calls) cegterg:last : 0.14s CPU 0.17s WALL ( 144 calls) cdiaghg:chol : 0.21s CPU 0.25s WALL ( 514 calls) cdiaghg:inve : 0.17s CPU 0.16s WALL ( 514 calls) cdiaghg:para : 0.29s CPU 0.28s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 11.39s CPU 11.65s WALL ( 550 calls) h_psi:vnl : 1.63s CPU 1.66s WALL ( 550 calls) add_vuspsi : 0.76s CPU 0.85s WALL ( 550 calls) General routines calbec : 1.09s CPU 1.05s WALL ( 694 calls) fft : 0.12s CPU 0.13s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 12.44s CPU 12.77s WALL ( 129368 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 4.18s CPU 4.23s WALL ( 129674 calls) PWSCF : 28.38s CPU 30.94s WALL This run was terminated on: 14:25:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=