Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:27:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 26 7 5994 1516 219 Max 67 27 8 6002 1549 230 Sum 4765 1925 527 431839 110427 16083 bravais-lattice index = 14 lattice parameter (alat) = 7.9756 a.u. unit-cell volume = 2619.1128 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 7.975589 celldm(2)= 2.060585 celldm(3)= 2.505390 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 2.060585 0.000000 ) a(3) = ( 0.000000 0.000000 2.505390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.485299 -0.000000 ) b(3) = ( 0.000000 0.000000 0.399139 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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: /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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1330465), wk = 0.0444444 k( 3) = ( 0.0000000 0.1617663 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1617663 0.1330465), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1330465), wk = 0.0888889 k( 7) = ( 0.2000000 0.1617663 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1617663 0.1330465), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1330465), wk = 0.0888889 k( 11) = ( 0.4000000 0.1617663 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1617663 0.1330465), wk = 0.0888889 k( 13) = ( 0.0000000 0.1617663 -0.1330465), wk = 0.0444444 k( 14) = ( -0.2000000 0.1617663 -0.1330465), wk = 0.0888889 k( 15) = ( -0.4000000 0.1617663 -0.1330465), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 431839 G-vectors FFT dimensions: ( 60, 120, 135) Smooth grid: 110427 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 402, 134) NL pseudopotentials 1.01 Mb ( 201, 328) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 5998) G-vector shells 0.02 Mb ( 3032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.29 Mb ( 402, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 111.99596, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.2 secs total energy = -835.99620719 Ry Harris-Foulkes estimate = -836.45441581 Ry estimated scf accuracy < 0.62301158 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.4 total cpu time spent up to now is 47.4 secs total energy = -836.09381262 Ry Harris-Foulkes estimate = -836.53224389 Ry estimated scf accuracy < 0.93803727 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 60.3 secs total energy = -836.28892806 Ry Harris-Foulkes estimate = -836.29262679 Ry estimated scf accuracy < 0.00955591 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 5.5 total cpu time spent up to now is 80.3 secs total energy = -836.29158473 Ry Harris-Foulkes estimate = -836.29220459 Ry estimated scf accuracy < 0.00144452 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.5 total cpu time spent up to now is 93.5 secs total energy = -836.29185165 Ry Harris-Foulkes estimate = -836.29194190 Ry estimated scf accuracy < 0.00016607 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 106.7 secs total energy = -836.29189052 Ry Harris-Foulkes estimate = -836.29192482 Ry estimated scf accuracy < 0.00008000 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 119.3 secs total energy = -836.29190258 Ry Harris-Foulkes estimate = -836.29191296 Ry estimated scf accuracy < 0.00002907 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.7 secs total energy = -836.29190831 Ry Harris-Foulkes estimate = -836.29190978 Ry estimated scf accuracy < 0.00000528 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 144.0 secs total energy = -836.29190909 Ry Harris-Foulkes estimate = -836.29190908 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 3.3 total cpu time spent up to now is 164.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13841 PWs) bands (ev): -17.8608 -17.8608 -17.8607 -17.8607 -17.8602 -17.8602 -17.8601 -17.8601 -17.8419 -17.8419 -17.8417 -17.8417 -17.8396 -17.8396 -17.8394 -17.8394 -14.8920 -14.8920 -14.8914 -14.8914 -14.8869 -14.8869 -14.8865 -14.8865 -14.8767 -14.8767 -14.8762 -14.8762 -14.8691 -14.8691 -14.8689 -14.8689 -14.8611 -14.8611 -14.8607 -14.8607 -14.8483 -14.8483 -14.8479 -14.8479 -7.5965 -7.5965 -7.3403 -7.3403 -5.9501 -5.9501 -5.9048 -5.9048 -5.8048 -5.8048 -5.6308 -5.6308 -5.5640 -5.5640 -5.4250 -5.4250 -3.7319 -3.7319 -3.3986 -3.3986 -2.5426 -2.5426 -2.0822 -2.0822 2.0728 2.0728 2.4115 2.4115 2.9559 2.9559 3.1067 3.1067 3.2075 3.2075 3.5205 3.5205 3.5816 3.5816 3.7502 3.7502 4.0389 4.0389 4.3007 4.3007 4.4353 4.4353 4.7368 4.7368 4.8067 4.8067 4.9959 4.9959 5.1827 5.1827 5.1977 5.1977 5.2499 5.2499 5.2986 5.2986 5.3726 5.3726 5.4909 5.4909 5.5710 5.5710 5.7384 5.7384 5.8057 5.8057 6.0055 6.0055 7.1369 7.1369 7.7319 7.7319 8.2539 8.2539 8.2772 8.2772 8.5441 8.5441 9.0128 9.0128 9.5257 9.5257 9.5380 9.5380 9.6553 9.6553 9.9313 9.9313 10.5103 10.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1330 ( 13815 PWs) bands (ev): -17.8608 -17.8608 -17.8607 -17.8607 -17.8602 -17.8602 -17.8601 -17.8601 -17.8419 -17.8419 -17.8417 -17.8417 -17.8396 -17.8396 -17.8394 -17.8394 -14.8919 -14.8919 -14.8915 -14.8915 -14.8868 -14.8868 -14.8866 -14.8866 -14.8766 -14.8766 -14.8763 -14.8763 -14.8691 -14.8691 -14.8689 -14.8689 -14.8610 -14.8610 -14.8608 -14.8608 -14.8482 -14.8482 -14.8480 -14.8480 -7.5405 -7.5405 -7.4137 -7.4137 -5.9077 -5.9077 -5.8842 -5.8842 -5.8265 -5.8265 -5.7311 -5.7311 -5.5070 -5.5070 -5.3758 -5.3758 -3.6971 -3.6971 -3.5334 -3.5334 -2.3920 -2.3920 -2.1692 -2.1692 2.1213 2.1213 2.2919 2.2919 3.0405 3.0405 3.1098 3.1098 3.4426 3.4426 3.5375 3.5375 3.6066 3.6066 3.6492 3.6492 3.9939 3.9939 4.1962 4.1962 4.3960 4.3960 4.5240 4.5240 4.8150 4.8150 4.9211 4.9211 5.1501 5.1501 5.1864 5.1864 5.2335 5.2335 5.2916 5.2916 5.3611 5.3611 5.5546 5.5546 5.6278 5.6278 5.8738 5.8738 6.0376 6.0376 6.1802 6.1802 7.1280 7.1280 7.4620 7.4620 8.1503 8.1503 8.1966 8.1966 8.7571 8.7571 9.0331 9.0331 9.2110 9.2110 9.2865 9.2865 9.8266 9.8266 9.9744 9.9744 10.4944 10.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1618-0.0000 ( 13810 PWs) bands (ev): -17.8608 -17.8608 -17.8607 -17.8607 -17.8602 -17.8602 -17.8601 -17.8601 -17.8418 -17.8418 -17.8417 -17.8417 -17.8396 -17.8396 -17.8394 -17.8394 -14.8919 -14.8919 -14.8915 -14.8915 -14.8868 -14.8868 -14.8866 -14.8866 -14.8766 -14.8766 -14.8763 -14.8763 -14.8691 -14.8691 -14.8689 -14.8689 -14.8610 -14.8610 -14.8608 -14.8608 -14.8482 -14.8482 -14.8480 -14.8480 -7.5259 -7.5259 -7.3940 -7.3940 -6.0345 -6.0345 -5.9616 -5.9616 -5.8680 -5.8680 -5.6887 -5.6887 -5.4056 -5.4056 -5.3358 -5.3358 -3.6567 -3.6567 -3.4847 -3.4847 -2.3842 -2.3842 -2.1567 -2.1567 1.9964 1.9964 2.0757 2.0757 2.8188 2.8188 2.9444 2.9444 3.3405 3.3405 3.5083 3.5083 3.7495 3.7495 3.9296 3.9296 4.0684 4.0684 4.2285 4.2285 4.3096 4.3096 4.7348 4.7348 4.8700 4.8700 4.9592 4.9592 4.9973 4.9973 5.1273 5.1273 5.2915 5.2915 5.3258 5.3258 5.5343 5.5343 5.5659 5.5659 5.8286 5.8286 5.9629 5.9629 6.0364 6.0364 6.1854 6.1854 7.2217 7.2217 7.5591 7.5591 8.1001 8.1001 8.2195 8.2195 8.7588 8.7588 9.0677 9.0677 9.2142 9.2142 9.4109 9.4109 9.6159 9.6159 9.7293 9.7293 10.1157 10.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1618 0.1330 ( 13822 PWs) bands (ev): -17.8608 -17.8608 -17.8607 -17.8607 -17.8602 -17.8602 -17.8601 -17.8601 -17.8418 -17.8418 -17.8417 -17.8417 -17.8396 -17.8396 -17.8395 -17.8395 -14.8918 -14.8918 -14.8916 -14.8916 -14.8868 -14.8868 -14.8866 -14.8866 -14.8766 -14.8766 -14.8764 -14.8764 -14.8691 -14.8691 -14.8689 -14.8689 -14.8609 -14.8609 -14.8608 -14.8608 -14.8482 -14.8482 -14.8480 -14.8480 -7.4910 -7.4910 -7.4242 -7.4242 -6.1348 -6.1348 -6.0832 -6.0832 -5.6613 -5.6613 -5.5790 -5.5790 -5.4210 -5.4210 -5.3791 -5.3791 -3.6551 -3.6551 -3.5683 -3.5683 -2.3127 -2.3127 -2.2012 -2.2012 2.0441 2.0441 2.1087 2.1087 2.9819 2.9819 3.0895 3.0895 3.3230 3.3230 3.4408 3.4408 3.6045 3.6045 3.7169 3.7169 3.8524 3.8524 3.9825 3.9825 4.5312 4.5312 4.6549 4.6549 4.8667 4.8667 4.9265 4.9265 5.1722 5.1722 5.2187 5.2187 5.3642 5.3642 5.4395 5.4395 5.5554 5.5554 5.7573 5.7573 5.8941 5.8941 5.9413 5.9413 6.0260 6.0260 6.1991 6.1991 7.0915 7.0915 7.3043 7.3043 8.1318 8.1318 8.2204 8.2204 8.7375 8.7375 8.8916 8.8916 9.2035 9.2035 9.3847 9.3847 9.7078 9.7078 9.7875 9.7875 10.2315 10.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13837 PWs) bands (ev): -17.8612 -17.8612 -17.8611 -17.8611 -17.8594 -17.8594 -17.8593 -17.8593 -17.8414 -17.8414 -17.8412 -17.8412 -17.8393 -17.8393 -17.8391 -17.8391 -14.8931 -14.8931 -14.8926 -14.8926 -14.8848 -14.8848 -14.8846 -14.8846 -14.8769 -14.8769 -14.8765 -14.8765 -14.8699 -14.8699 -14.8697 -14.8697 -14.8586 -14.8586 -14.8584 -14.8584 -14.8492 -14.8492 -14.8489 -14.8489 -7.3503 -7.3503 -7.1064 -7.1064 -5.8236 -5.8236 -5.8119 -5.8119 -5.7121 -5.7121 -5.5238 -5.5238 -5.4368 -5.4368 -5.3543 -5.3543 -3.8651 -3.8651 -3.6474 -3.6474 -2.7105 -2.7105 -2.3686 -2.3686 2.1217 2.1217 2.2469 2.2469 2.4350 2.4350 2.6647 2.6647 2.7204 2.7204 3.3368 3.3368 3.4213 3.4213 3.4235 3.4235 3.7585 3.7585 3.9644 3.9644 3.9766 3.9766 4.0772 4.0772 4.4490 4.4490 4.5963 4.5963 4.7908 4.7908 5.0344 5.0344 5.1794 5.1794 5.3955 5.3955 5.6037 5.6037 5.6096 5.6096 5.7775 5.7775 5.8668 5.8668 5.9906 5.9906 6.1336 6.1336 7.6092 7.6092 7.8147 7.8147 8.2771 8.2771 8.5771 8.5771 9.0151 9.0151 9.0909 9.0909 9.1051 9.1051 9.6953 9.6953 9.9518 9.9518 10.2133 10.2133 10.4403 10.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1330 ( 13818 PWs) bands (ev): -17.8612 -17.8612 -17.8611 -17.8611 -17.8594 -17.8594 -17.8593 -17.8593 -17.8414 -17.8414 -17.8412 -17.8412 -17.8393 -17.8393 -17.8391 -17.8391 -14.8930 -14.8930 -14.8927 -14.8927 -14.8848 -14.8848 -14.8846 -14.8846 -14.8768 -14.8768 -14.8766 -14.8766 -14.8699 -14.8699 -14.8697 -14.8697 -14.8586 -14.8586 -14.8584 -14.8584 -14.8492 -14.8492 -14.8489 -14.8489 -7.2968 -7.2968 -7.1761 -7.1761 -5.8112 -5.8112 -5.8029 -5.8029 -5.6987 -5.6987 -5.5822 -5.5822 -5.4195 -5.4195 -5.3092 -5.3092 -3.8406 -3.8406 -3.7324 -3.7324 -2.6047 -2.6047 -2.4372 -2.4372 2.0285 2.0285 2.2815 2.2815 2.3890 2.3890 2.6809 2.6809 2.8380 2.8380 3.1065 3.1065 3.2707 3.2707 3.4449 3.4449 3.8913 3.8913 3.9835 3.9835 4.2223 4.2223 4.3116 4.3116 4.5774 4.5774 4.8423 4.8423 4.8669 4.8669 5.0003 5.0003 5.1709 5.1709 5.3008 5.3008 5.3920 5.3920 5.4907 5.4907 5.6383 5.6383 5.7207 5.7207 5.8065 5.8065 5.9524 5.9524 7.5644 7.5644 7.9849 7.9849 8.3765 8.3765 8.5332 8.5332 8.8754 8.8754 9.2915 9.2915 9.5959 9.5959 9.8679 9.8679 9.9744 9.9744 10.1503 10.1504 10.2769 10.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1618-0.0000 ( 13789 PWs) bands (ev): -17.8612 -17.8612 -17.8611 -17.8611 -17.8594 -17.8594 -17.8593 -17.8593 -17.8414 -17.8414 -17.8412 -17.8412 -17.8393 -17.8393 -17.8391 -17.8391 -14.8930 -14.8930 -14.8927 -14.8927 -14.8848 -14.8848 -14.8846 -14.8846 -14.8770 -14.8770 -14.8765 -14.8765 -14.8699 -14.8699 -14.8697 -14.8697 -14.8586 -14.8586 -14.8584 -14.8584 -14.8492 -14.8492 -14.8490 -14.8490 -7.2829 -7.2829 -7.1574 -7.1574 -5.9208 -5.9208 -5.8669 -5.8669 -5.7107 -5.7107 -5.5669 -5.5669 -5.3335 -5.3335 -5.2880 -5.2880 -3.8079 -3.8079 -3.6946 -3.6946 -2.6013 -2.6013 -2.4332 -2.4332 2.0745 2.0745 2.1402 2.1402 2.4360 2.4360 2.6117 2.6117 2.8399 2.8399 3.1234 3.1234 3.2325 3.2325 3.3167 3.3167 3.6618 3.6618 3.8965 3.8965 4.2260 4.2260 4.3088 4.3088 4.5609 4.5609 4.6693 4.6693 5.0042 5.0042 5.1764 5.1764 5.2657 5.2657 5.4385 5.4385 5.5536 5.5536 5.6178 5.6178 5.7197 5.7197 5.8132 5.8132 5.9527 5.9527 6.0842 6.0842 7.4374 7.4374 7.6481 7.6481 8.2124 8.2124 8.5730 8.5730 8.9988 8.9988 9.1104 9.1104 9.4968 9.4968 9.8156 9.8156 9.8576 9.8576 10.0723 10.0723 10.3228 10.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1618 0.1330 ( 13813 PWs) bands (ev): -17.8612 -17.8612 -17.8611 -17.8611 -17.8594 -17.8594 -17.8593 -17.8593 -17.8413 -17.8413 -17.8412 -17.8412 -17.8393 -17.8393 -17.8392 -17.8392 -14.8929 -14.8929 -14.8928 -14.8928 -14.8848 -14.8848 -14.8846 -14.8846 -14.8769 -14.8769 -14.8766 -14.8766 -14.8699 -14.8699 -14.8697 -14.8697 -14.8586 -14.8586 -14.8584 -14.8584 -14.8492 -14.8492 -14.8490 -14.8490 -7.2497 -7.2497 -7.1862 -7.1862 -5.9934 -5.9934 -5.9532 -5.9532 -5.5581 -5.5581 -5.4916 -5.4916 -5.3519 -5.3519 -5.3146 -5.3146 -3.8010 -3.8010 -3.7434 -3.7434 -2.5556 -2.5556 -2.4723 -2.4723 2.0031 2.0031 2.1577 2.1577 2.3325 2.3325 2.5596 2.5596 2.9195 2.9195 3.1096 3.1096 3.3267 3.3267 3.5641 3.5641 3.8642 3.8642 4.0698 4.0698 4.1677 4.1677 4.2841 4.2841 4.4235 4.4235 4.6701 4.6701 4.8354 4.8354 4.9794 4.9794 5.2645 5.2645 5.3973 5.3973 5.5068 5.5068 5.5975 5.5975 5.6933 5.6933 5.7558 5.7558 5.8553 5.8553 5.9815 5.9815 7.6648 7.6648 7.8684 7.8684 8.3303 8.3303 8.5455 8.5455 9.0296 9.0296 9.2330 9.2330 9.4696 9.4696 9.7204 9.7204 9.9355 9.9355 10.1220 10.1220 10.3200 10.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13762 PWs) bands (ev): -17.8607 -17.8607 -17.8606 -17.8606 -17.8597 -17.8597 -17.8596 -17.8596 -17.8401 -17.8401 -17.8399 -17.8399 -17.8391 -17.8391 -17.8389 -17.8389 -14.8933 -14.8933 -14.8929 -14.8929 -14.8896 -14.8896 -14.8892 -14.8892 -14.8736 -14.8736 -14.8734 -14.8734 -14.8710 -14.8710 -14.8708 -14.8708 -14.8529 -14.8529 -14.8527 -14.8527 -14.8499 -14.8499 -14.8498 -14.8498 -6.6861 -6.6861 -6.4961 -6.4961 -5.9503 -5.9503 -5.8974 -5.8974 -5.4231 -5.4231 -5.3159 -5.3159 -5.2752 -5.2752 -5.2449 -5.2449 -3.8980 -3.8980 -3.8006 -3.8006 -3.2897 -3.2897 -3.1413 -3.1413 1.7328 1.7328 1.8084 1.8084 1.9317 1.9317 2.0701 2.0701 2.5587 2.5587 2.8352 2.8352 3.0004 3.0004 3.4012 3.4012 3.5461 3.5461 3.6426 3.6426 3.8284 3.8284 4.1978 4.1978 4.3199 4.3199 4.4840 4.4840 4.6437 4.6437 4.7130 4.7130 4.9050 4.9050 5.1167 5.1167 5.2392 5.2392 5.3263 5.3263 5.4240 5.4240 5.5859 5.5859 5.6487 5.6487 5.8134 5.8134 7.9794 7.9794 8.1806 8.1806 8.4183 8.4183 8.8458 8.8458 9.1682 9.1682 9.3613 9.3613 9.6398 9.6398 9.8014 9.8014 10.0060 10.0060 10.2760 10.2760 10.3447 10.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1330 ( 13769 PWs) bands (ev): -17.8607 -17.8607 -17.8606 -17.8606 -17.8597 -17.8597 -17.8596 -17.8596 -17.8401 -17.8401 -17.8399 -17.8399 -17.8391 -17.8391 -17.8389 -17.8389 -14.8932 -14.8932 -14.8930 -14.8930 -14.8895 -14.8895 -14.8893 -14.8893 -14.8736 -14.8736 -14.8734 -14.8734 -14.8710 -14.8710 -14.8709 -14.8709 -14.8530 -14.8530 -14.8526 -14.8526 -14.8500 -14.8500 -14.8496 -14.8496 -6.6439 -6.6439 -6.5496 -6.5496 -5.9365 -5.9365 -5.9101 -5.9101 -5.3995 -5.3995 -5.3338 -5.3338 -5.2769 -5.2769 -5.2336 -5.2336 -3.8810 -3.8810 -3.8334 -3.8334 -3.2475 -3.2475 -3.1745 -3.1745 1.7733 1.7733 1.8378 1.8378 2.0365 2.0365 2.2371 2.2371 2.5261 2.5261 2.6619 2.6619 2.9347 2.9347 3.0780 3.0780 3.3557 3.3557 3.5541 3.5541 3.7774 3.7774 4.1156 4.1156 4.3834 4.3834 4.5816 4.5816 4.8522 4.8522 4.9428 4.9428 5.0415 5.0415 5.1160 5.1160 5.2669 5.2669 5.3091 5.3091 5.5121 5.5121 5.6236 5.6236 5.8253 5.8253 5.9246 5.9246 7.7885 7.7885 8.1221 8.1221 8.2855 8.2855 8.5573 8.5573 8.9179 8.9179 9.2408 9.2408 9.4949 9.4949 9.6857 9.6857 10.1047 10.1047 10.3219 10.3219 10.6970 10.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1618-0.0000 ( 13803 PWs) bands (ev): -17.8607 -17.8607 -17.8606 -17.8606 -17.8597 -17.8597 -17.8596 -17.8596 -17.8401 -17.8401 -17.8399 -17.8399 -17.8391 -17.8391 -17.8389 -17.8389 -14.8932 -14.8932 -14.8930 -14.8930 -14.8895 -14.8895 -14.8893 -14.8893 -14.8736 -14.8736 -14.8733 -14.8733 -14.8710 -14.8710 -14.8708 -14.8708 -14.8528 -14.8528 -14.8527 -14.8527 -14.8499 -14.8499 -14.8498 -14.8498 -6.6331 -6.6331 -6.5357 -6.5357 -5.9503 -5.9503 -5.9283 -5.9283 -5.3918 -5.3918 -5.3350 -5.3350 -5.2749 -5.2749 -5.2596 -5.2596 -3.8646 -3.8646 -3.8161 -3.8161 -3.2538 -3.2538 -3.1800 -3.1800 1.7484 1.7484 1.8639 1.8639 1.9321 1.9321 2.0901 2.0901 2.7404 2.7404 2.9823 2.9823 3.0972 3.0972 3.1622 3.1622 3.4504 3.4504 3.6007 3.6007 3.9153 3.9153 4.0280 4.0280 4.2170 4.2170 4.5726 4.5726 4.6604 4.6604 4.6863 4.6863 4.8951 4.8951 5.0162 5.0162 5.2025 5.2025 5.2995 5.2995 5.3831 5.3831 5.5077 5.5077 5.6477 5.6477 5.6713 5.6713 8.0364 8.0364 8.1805 8.1805 8.4392 8.4392 8.7671 8.7671 9.2206 9.2206 9.4625 9.4625 9.6164 9.6164 9.7607 9.7607 10.2808 10.2808 10.3363 10.3363 10.5980 10.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1618 0.1330 ( 13772 PWs) bands (ev): -17.8607 -17.8607 -17.8606 -17.8606 -17.8597 -17.8597 -17.8596 -17.8596 -17.8400 -17.8400 -17.8399 -17.8399 -17.8391 -17.8391 -17.8390 -17.8390 -14.8932 -14.8932 -14.8930 -14.8930 -14.8895 -14.8895 -14.8893 -14.8893 -14.8736 -14.8736 -14.8734 -14.8734 -14.8710 -14.8710 -14.8708 -14.8708 -14.8529 -14.8529 -14.8527 -14.8527 -14.8499 -14.8499 -14.8497 -14.8497 -6.6078 -6.6078 -6.5587 -6.5587 -5.9506 -5.9506 -5.9404 -5.9404 -5.3808 -5.3808 -5.3481 -5.3481 -5.2733 -5.2733 -5.2498 -5.2498 -3.8493 -3.8493 -3.8245 -3.8245 -3.2383 -3.2383 -3.2010 -3.2010 1.7780 1.7780 1.8238 1.8238 2.0364 2.0364 2.1300 2.1300 2.6798 2.6798 2.8551 2.8551 3.0039 3.0039 3.1316 3.1316 3.4922 3.4922 3.6104 3.6104 3.9011 3.9011 4.0719 4.0719 4.2186 4.2186 4.4108 4.4108 4.6071 4.6071 4.7387 4.7387 4.9090 4.9090 5.0405 5.0405 5.1747 5.1747 5.3060 5.3060 5.4896 5.4896 5.6305 5.6305 5.7303 5.7303 5.8796 5.8796 7.9680 7.9680 8.1319 8.1319 8.4285 8.4285 8.6182 8.6182 9.2546 9.2546 9.3617 9.3617 9.5981 9.5981 9.7785 9.7785 10.0970 10.0970 10.3579 10.3579 10.6083 10.6084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1618-0.1330 ( 13822 PWs) bands (ev): -17.8608 -17.8608 -17.8607 -17.8607 -17.8602 -17.8602 -17.8601 -17.8601 -17.8418 -17.8418 -17.8417 -17.8417 -17.8396 -17.8396 -17.8395 -17.8395 -14.8918 -14.8918 -14.8916 -14.8916 -14.8868 -14.8868 -14.8866 -14.8866 -14.8766 -14.8766 -14.8764 -14.8764 -14.8691 -14.8691 -14.8689 -14.8689 -14.8609 -14.8609 -14.8608 -14.8608 -14.8482 -14.8482 -14.8480 -14.8480 -7.4910 -7.4910 -7.4242 -7.4242 -6.1348 -6.1348 -6.0832 -6.0832 -5.6613 -5.6613 -5.5790 -5.5790 -5.4210 -5.4210 -5.3791 -5.3791 -3.6551 -3.6551 -3.5683 -3.5683 -2.3127 -2.3127 -2.2012 -2.2012 2.0440 2.0440 2.1087 2.1087 2.9819 2.9819 3.0895 3.0895 3.3231 3.3231 3.4408 3.4408 3.6045 3.6045 3.7169 3.7169 3.8524 3.8524 3.9825 3.9825 4.5312 4.5312 4.6549 4.6549 4.8667 4.8667 4.9265 4.9265 5.1722 5.1722 5.2187 5.2187 5.3642 5.3642 5.4395 5.4395 5.5554 5.5554 5.7573 5.7573 5.8941 5.8941 5.9412 5.9412 6.0260 6.0260 6.1991 6.1991 7.0915 7.0915 7.3043 7.3043 8.1319 8.1319 8.2204 8.2204 8.7374 8.7374 8.8916 8.8916 9.2036 9.2036 9.3847 9.3847 9.7078 9.7078 9.7875 9.7875 10.2315 10.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1618-0.1330 ( 13813 PWs) bands (ev): -17.8612 -17.8612 -17.8611 -17.8611 -17.8594 -17.8594 -17.8593 -17.8593 -17.8413 -17.8413 -17.8412 -17.8412 -17.8393 -17.8393 -17.8392 -17.8392 -14.8929 -14.8929 -14.8928 -14.8928 -14.8848 -14.8848 -14.8846 -14.8846 -14.8769 -14.8769 -14.8766 -14.8766 -14.8699 -14.8699 -14.8697 -14.8697 -14.8586 -14.8586 -14.8584 -14.8584 -14.8492 -14.8492 -14.8490 -14.8490 -7.2497 -7.2497 -7.1862 -7.1862 -5.9934 -5.9934 -5.9532 -5.9532 -5.5581 -5.5581 -5.4916 -5.4916 -5.3519 -5.3519 -5.3146 -5.3146 -3.8009 -3.8009 -3.7434 -3.7434 -2.5556 -2.5556 -2.4723 -2.4723 2.0031 2.0031 2.1577 2.1577 2.3325 2.3325 2.5596 2.5596 2.9196 2.9196 3.1096 3.1096 3.3267 3.3267 3.5641 3.5641 3.8642 3.8642 4.0698 4.0698 4.1677 4.1677 4.2841 4.2841 4.4235 4.4235 4.6701 4.6701 4.8354 4.8354 4.9794 4.9794 5.2645 5.2645 5.3973 5.3973 5.5068 5.5068 5.5975 5.5975 5.6933 5.6933 5.7558 5.7558 5.8553 5.8553 5.9815 5.9815 7.6648 7.6648 7.8684 7.8684 8.3303 8.3303 8.5456 8.5456 9.0296 9.0296 9.2330 9.2330 9.4696 9.4696 9.7204 9.7204 9.9355 9.9355 10.1220 10.1220 10.3200 10.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1618-0.1330 ( 13772 PWs) bands (ev): -17.8607 -17.8607 -17.8606 -17.8606 -17.8597 -17.8597 -17.8596 -17.8596 -17.8400 -17.8400 -17.8399 -17.8399 -17.8391 -17.8391 -17.8390 -17.8390 -14.8932 -14.8932 -14.8930 -14.8930 -14.8895 -14.8895 -14.8893 -14.8893 -14.8736 -14.8736 -14.8734 -14.8734 -14.8710 -14.8710 -14.8708 -14.8708 -14.8529 -14.8529 -14.8527 -14.8527 -14.8499 -14.8499 -14.8497 -14.8497 -6.6078 -6.6078 -6.5587 -6.5587 -5.9506 -5.9506 -5.9403 -5.9403 -5.3808 -5.3808 -5.3481 -5.3481 -5.2734 -5.2734 -5.2498 -5.2498 -3.8492 -3.8492 -3.8245 -3.8245 -3.2383 -3.2383 -3.2010 -3.2010 1.7780 1.7780 1.8238 1.8238 2.0364 2.0364 2.1300 2.1300 2.6798 2.6798 2.8551 2.8551 3.0039 3.0039 3.1316 3.1316 3.4922 3.4922 3.6104 3.6104 3.9011 3.9011 4.0719 4.0719 4.2186 4.2186 4.4108 4.4108 4.6071 4.6071 4.7386 4.7386 4.9090 4.9090 5.0405 5.0405 5.1747 5.1747 5.3060 5.3060 5.4896 5.4896 5.6305 5.6305 5.7303 5.7303 5.8797 5.8797 7.9680 7.9680 8.1319 8.1319 8.4285 8.4285 8.6182 8.6182 9.2546 9.2546 9.3617 9.3617 9.5981 9.5981 9.7785 9.7785 10.0970 10.0970 10.3579 10.3579 10.6082 10.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7006 ev ! total energy = -836.29190911 Ry Harris-Foulkes estimate = -836.29190911 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.80461950 Ry hartree contribution = 209.35925565 Ry xc contribution = -217.82053450 Ry ewald contribution = -515.02601076 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiSeI.save init_run : 4.71s CPU 4.91s WALL ( 1 calls) electrons : 152.38s CPU 156.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 3.95s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 129.36s CPU 130.43s WALL ( 11 calls) sum_band : 20.43s CPU 21.81s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.21s CPU 0.21s WALL ( 11 calls) newd : 2.18s CPU 3.40s WALL ( 11 calls) mix_rho : 0.18s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 345 calls) cegterg : 126.44s CPU 127.35s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.68s WALL ( 165 calls) addusdens : 1.59s CPU 2.82s WALL ( 11 calls) Called by *egterg: h_psi : 83.08s CPU 83.98s WALL ( 608 calls) s_psi : 5.47s CPU 5.51s WALL ( 608 calls) g_psi : 0.07s CPU 0.09s WALL ( 428 calls) cdiaghg : 29.14s CPU 29.24s WALL ( 578 calls) cegterg:over : 4.84s CPU 4.85s WALL ( 428 calls) cegterg:upda : 2.76s CPU 2.76s WALL ( 428 calls) cegterg:last : 1.27s CPU 1.28s WALL ( 165 calls) cdiaghg:chol : 0.94s CPU 0.98s WALL ( 578 calls) cdiaghg:inve : 0.74s CPU 0.82s WALL ( 578 calls) cdiaghg:para : 1.92s CPU 1.78s WALL ( 1156 calls) Called by h_psi: h_psi:vloc : 73.15s CPU 73.99s WALL ( 608 calls) h_psi:vnl : 9.82s CPU 9.85s WALL ( 608 calls) add_vuspsi : 4.89s CPU 4.90s WALL ( 608 calls) General routines calbec : 6.78s CPU 6.84s WALL ( 773 calls) fft : 0.71s CPU 0.70s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 84.15s CPU 85.06s WALL ( 272232 calls) interpolate : 0.22s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 62.92s CPU 63.51s WALL ( 272655 calls) PWSCF : 2m48.81s CPU 2m55.34s WALL This run was terminated on: 2:30:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=