Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:56 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 87 79 21 5469 4756 659 Max 88 80 22 5476 4778 664 Sum 3147 2873 769 196943 171565 23811 bravais-lattice index = 14 lattice parameter (alat) = 12.4438 a.u. unit-cell volume = 4350.4758 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.443846 celldm(2)= 1.322703 celldm(3)= 1.706910 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 1.322703 0.000000 ) a(3) = ( 0.000000 0.000000 1.706910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.756028 -0.000000 ) b(3) = ( 0.000000 0.000000 0.585854 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1952847), wk = 0.0740741 k( 3) = ( 0.0000000 0.2520092 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2520092 0.1952847), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1952847), wk = 0.1481481 k( 7) = ( 0.3333333 0.2520092 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2520092 0.1952847), wk = 0.1481481 k( 9) = ( 0.0000000 0.2520092 -0.1952847), wk = 0.0740741 k( 10) = ( -0.3333333 0.2520092 -0.1952847), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 196943 G-vectors FFT dimensions: ( 60, 75, 96) Smooth grid: 171565 G-vectors FFT dimensions: ( 54, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.19 Mb ( 1214, 172) NL pseudopotentials 7.63 Mb ( 607, 824) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5476) G-vector shells 0.02 Mb ( 2782) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.74 Mb ( 1214, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 4.33 Mb ( 824, 2, 172) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 143.85486, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 2.8 total cpu time spent up to now is 50.0 secs total energy = -685.23190814 Ry Harris-Foulkes estimate = -685.86840610 Ry estimated scf accuracy < 0.94910779 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 5.8 total cpu time spent up to now is 76.8 secs total energy = -685.35720525 Ry Harris-Foulkes estimate = -686.02799039 Ry estimated scf accuracy < 1.44512564 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 96.6 secs total energy = -685.65789348 Ry Harris-Foulkes estimate = -685.66332454 Ry estimated scf accuracy < 0.01623238 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 9.6 total cpu time spent up to now is 130.8 secs total energy = -685.66490888 Ry Harris-Foulkes estimate = -685.66698097 Ry estimated scf accuracy < 0.00491236 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 3.2 total cpu time spent up to now is 151.5 secs total energy = -685.66566312 Ry Harris-Foulkes estimate = -685.66654944 Ry estimated scf accuracy < 0.00237721 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.9 total cpu time spent up to now is 170.1 secs total energy = -685.66605026 Ry Harris-Foulkes estimate = -685.66608403 Ry estimated scf accuracy < 0.00008205 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 194.8 secs total energy = -685.66606567 Ry Harris-Foulkes estimate = -685.66611827 Ry estimated scf accuracy < 0.00015807 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.9 total cpu time spent up to now is 213.7 secs total energy = -685.66609029 Ry Harris-Foulkes estimate = -685.66610141 Ry estimated scf accuracy < 0.00003719 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 2.1 total cpu time spent up to now is 231.6 secs total energy = -685.66609495 Ry Harris-Foulkes estimate = -685.66609635 Ry estimated scf accuracy < 0.00000350 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.9 total cpu time spent up to now is 252.0 secs total energy = -685.66609559 Ry Harris-Foulkes estimate = -685.66609597 Ry estimated scf accuracy < 0.00000091 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 271.6 secs total energy = -685.66609575 Ry Harris-Foulkes estimate = -685.66609603 Ry estimated scf accuracy < 0.00000097 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 2.1 total cpu time spent up to now is 289.5 secs total energy = -685.66609589 Ry Harris-Foulkes estimate = -685.66609591 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 309.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21485 PWs) bands (ev): -19.8345 -19.8345 -19.8254 -19.8254 -19.8204 -19.8204 -19.8201 -19.8201 -19.7366 -19.7366 -19.7316 -19.7316 -19.7259 -19.7259 -19.7225 -19.7225 -6.6175 -6.6175 -6.6131 -6.6131 -6.6023 -6.6023 -6.5841 -6.5841 -6.5309 -6.5309 -6.5292 -6.5292 -6.4860 -6.4860 -6.4012 -6.4012 -4.8879 -4.8879 -4.8753 -4.8753 -4.7888 -4.7888 -4.7779 -4.7779 -4.7206 -4.7206 -4.6796 -4.6796 -4.6704 -4.6704 -4.5934 -4.5934 -4.5903 -4.5903 -4.5620 -4.5620 -4.5618 -4.5618 -4.4618 -4.4618 -4.4387 -4.4387 -4.3965 -4.3965 -4.3902 -4.3902 -4.3772 -4.3772 -3.5871 -3.5871 -3.2404 -3.2404 -3.1533 -3.1533 -3.1065 -3.1065 1.2539 1.2539 1.3397 1.3397 1.5713 1.5713 1.6406 1.6406 1.6874 1.6874 1.7574 1.7574 1.7664 1.7664 1.7783 1.7783 1.8596 1.8596 1.9392 1.9392 2.0201 2.0201 2.1651 2.1651 3.8036 3.8036 4.8312 4.8312 5.1107 5.1107 5.1630 5.1630 5.2363 5.2363 5.3819 5.3819 5.6264 5.6264 5.6327 5.6327 5.6840 5.6840 5.7497 5.7497 5.7649 5.7649 6.0273 6.0273 6.0552 6.0552 6.0586 6.0586 6.2059 6.2059 6.3454 6.3454 6.3724 6.3724 6.4655 6.4655 6.4811 6.4811 6.5565 6.5565 6.8339 6.8339 7.0791 7.0791 7.1670 7.1670 7.3031 7.3031 8.4782 8.4782 8.5277 8.5277 8.8380 8.8380 8.9952 8.9952 9.0312 9.0312 9.3795 9.3795 9.7313 9.7313 9.7889 9.7889 9.9566 9.9566 10.0799 10.0799 10.1577 10.1577 10.2032 10.2032 10.2157 10.2157 10.2572 10.2572 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1953 ( 21433 PWs) bands (ev): -19.8325 -19.8325 -19.8281 -19.8281 -19.8200 -19.8200 -19.8199 -19.8199 -19.7353 -19.7353 -19.7328 -19.7328 -19.7250 -19.7250 -19.7233 -19.7233 -6.6192 -6.6192 -6.6147 -6.6147 -6.5983 -6.5983 -6.5890 -6.5890 -6.5314 -6.5314 -6.5284 -6.5284 -6.4625 -6.4625 -6.4205 -6.4205 -4.8895 -4.8895 -4.8646 -4.8646 -4.7830 -4.7830 -4.7710 -4.7710 -4.7156 -4.7156 -4.6747 -4.6747 -4.6549 -4.6549 -4.6262 -4.6262 -4.5762 -4.5762 -4.5599 -4.5599 -4.5420 -4.5420 -4.5046 -4.5046 -4.4454 -4.4454 -4.4403 -4.4403 -4.3889 -4.3889 -4.3812 -4.3812 -3.4527 -3.4527 -3.2681 -3.2681 -3.1647 -3.1647 -3.1562 -3.1562 1.3481 1.3481 1.4237 1.4237 1.5846 1.5846 1.5926 1.5926 1.6143 1.6143 1.6569 1.6569 1.6822 1.6822 1.7147 1.7147 1.8920 1.8920 1.9703 1.9703 2.0577 2.0577 2.1678 2.1678 4.1530 4.1530 4.7534 4.7534 4.9532 4.9532 5.2799 5.2799 5.3404 5.3404 5.3551 5.3551 5.5890 5.5890 5.6396 5.6396 5.6544 5.6544 5.7068 5.7068 5.7405 5.7405 5.7597 5.7597 6.0023 6.0023 6.0413 6.0413 6.2680 6.2680 6.3459 6.3459 6.3681 6.3681 6.4012 6.4012 6.4334 6.4334 6.4786 6.4786 6.8962 6.8962 7.0163 7.0163 7.2663 7.2663 7.3580 7.3580 8.5399 8.5399 8.6474 8.6474 8.7909 8.7909 9.1964 9.1964 9.2657 9.2657 9.3091 9.3091 9.6897 9.6897 9.7480 9.7480 9.9193 9.9193 9.9992 9.9992 10.0199 10.0199 10.2939 10.2939 10.3158 10.3158 10.3534 10.3534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.0000 ( 21425 PWs) bands (ev): -19.8317 -19.8317 -19.8269 -19.8269 -19.8209 -19.8209 -19.8207 -19.8207 -19.7338 -19.7338 -19.7295 -19.7295 -19.7283 -19.7283 -19.7250 -19.7250 -6.6162 -6.6162 -6.6096 -6.6096 -6.6043 -6.6043 -6.5876 -6.5876 -6.5218 -6.5218 -6.5008 -6.5008 -6.4959 -6.4959 -6.4332 -6.4332 -4.8887 -4.8887 -4.8761 -4.8761 -4.7697 -4.7697 -4.7269 -4.7269 -4.7064 -4.7064 -4.6859 -4.6859 -4.6732 -4.6732 -4.6486 -4.6486 -4.6274 -4.6274 -4.5655 -4.5655 -4.5299 -4.5299 -4.5028 -4.5028 -4.4435 -4.4435 -4.4195 -4.4195 -4.4119 -4.4119 -4.3900 -4.3900 -3.4112 -3.4112 -3.2263 -3.2263 -3.1565 -3.1565 -3.1089 -3.1089 1.2651 1.2651 1.3311 1.3311 1.4242 1.4242 1.5886 1.5886 1.6416 1.6416 1.7528 1.7528 1.7668 1.7668 1.7918 1.7918 1.8089 1.8089 1.8835 1.8835 1.8985 1.8985 1.9383 1.9383 4.2169 4.2169 4.8915 4.8915 5.0036 5.0036 5.0149 5.0149 5.2899 5.2899 5.5627 5.5627 5.7574 5.7574 5.8240 5.8240 5.8790 5.8790 5.9150 5.9150 5.9515 5.9515 6.0898 6.0898 6.1801 6.1801 6.2418 6.2418 6.2783 6.2783 6.3507 6.3507 6.3891 6.3891 6.5016 6.5016 6.5821 6.5821 6.6846 6.6846 6.8087 6.8087 6.9777 6.9777 6.9958 6.9958 7.1394 7.1394 8.5556 8.5556 8.6024 8.6024 8.7450 8.7450 8.8499 8.8499 9.0213 9.0213 9.0834 9.0834 9.2833 9.2833 9.4478 9.4478 9.6281 9.6281 9.9252 9.9252 10.1581 10.1581 10.2820 10.2820 10.4586 10.4586 10.5233 10.5234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.1953 ( 21418 PWs) bands (ev): -19.8304 -19.8304 -19.8278 -19.8278 -19.8213 -19.8213 -19.8208 -19.8208 -19.7327 -19.7327 -19.7306 -19.7306 -19.7274 -19.7274 -19.7258 -19.7258 -6.6160 -6.6160 -6.6135 -6.6135 -6.5977 -6.5977 -6.5903 -6.5903 -6.5163 -6.5163 -6.5049 -6.5049 -6.4815 -6.4815 -6.4490 -6.4490 -4.8703 -4.8703 -4.8407 -4.8407 -4.7927 -4.7927 -4.7563 -4.7563 -4.7185 -4.7185 -4.7028 -4.7028 -4.6613 -4.6613 -4.6533 -4.6533 -4.6037 -4.6037 -4.5719 -4.5719 -4.5446 -4.5446 -4.5126 -4.5126 -4.4386 -4.4386 -4.4241 -4.4241 -4.4016 -4.4016 -4.3919 -4.3919 -3.3319 -3.3319 -3.2191 -3.2191 -3.1796 -3.1796 -3.1499 -3.1499 1.2692 1.2692 1.3230 1.3230 1.3496 1.3496 1.4514 1.4514 1.6677 1.6677 1.7310 1.7310 1.7580 1.7580 1.8136 1.8136 1.8512 1.8512 1.8986 1.8986 1.9835 1.9835 2.0317 2.0317 4.4039 4.4039 4.8019 4.8019 4.9525 4.9525 5.0600 5.0600 5.2289 5.2289 5.4844 5.4844 5.7279 5.7279 5.7829 5.7829 5.8040 5.8040 5.8546 5.8546 5.9554 5.9554 5.9961 5.9961 6.1528 6.1528 6.2012 6.2012 6.2183 6.2183 6.2959 6.2959 6.4375 6.4375 6.5578 6.5578 6.6468 6.6468 6.7033 6.7033 6.8270 6.8270 6.9354 6.9354 7.1260 7.1260 7.1800 7.1800 8.6930 8.6930 8.7785 8.7785 8.8316 8.8316 9.0688 9.0688 9.0850 9.0850 9.2042 9.2042 9.3596 9.3596 9.4993 9.4993 9.7313 9.7313 9.9001 9.9001 10.1125 10.1125 10.1576 10.1576 10.2053 10.2054 10.2232 10.2232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 21478 PWs) bands (ev): -19.8283 -19.8283 -19.8234 -19.8234 -19.8209 -19.8209 -19.8207 -19.8207 -19.7382 -19.7382 -19.7353 -19.7353 -19.7255 -19.7255 -19.7238 -19.7238 -6.6196 -6.6196 -6.6147 -6.6147 -6.5930 -6.5930 -6.5859 -6.5859 -6.5343 -6.5343 -6.5302 -6.5302 -6.4963 -6.4963 -6.4504 -6.4504 -4.9467 -4.9467 -4.9015 -4.9015 -4.8077 -4.8077 -4.7769 -4.7769 -4.7509 -4.7509 -4.6988 -4.6988 -4.6585 -4.6585 -4.6321 -4.6321 -4.5843 -4.5843 -4.5581 -4.5581 -4.5322 -4.5322 -4.4941 -4.4941 -4.4381 -4.4381 -4.4145 -4.4145 -4.3860 -4.3860 -4.3791 -4.3791 -3.3085 -3.3085 -3.2020 -3.2020 -3.1430 -3.1430 -3.1113 -3.1113 1.4163 1.4163 1.4380 1.4380 1.5167 1.5167 1.6331 1.6331 1.6697 1.6697 1.6903 1.6903 1.7840 1.7840 1.8240 1.8240 1.8694 1.8694 1.9597 1.9597 2.0119 2.0119 2.1010 2.1010 4.5849 4.5849 4.9646 4.9646 5.0412 5.0412 5.2394 5.2394 5.2613 5.2613 5.3277 5.3277 5.3527 5.3527 5.6200 5.6200 5.6396 5.6396 5.7534 5.7534 5.9327 5.9327 5.9973 5.9973 6.0327 6.0327 6.0554 6.0554 6.0664 6.0664 6.2705 6.2705 6.4263 6.4263 6.4860 6.4860 6.5201 6.5201 6.6134 6.6134 6.6361 6.6361 6.8306 6.8306 7.2544 7.2544 7.4969 7.4969 8.2883 8.2883 8.3548 8.3548 8.7122 8.7122 8.8195 8.8195 9.0972 9.0972 9.2487 9.2487 9.2752 9.2752 9.4768 9.4768 9.6169 9.6169 9.8397 9.8397 9.8551 9.8551 9.8797 9.8797 9.9649 9.9649 10.1352 10.1352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1953 ( 21450 PWs) bands (ev): -19.8271 -19.8271 -19.8247 -19.8247 -19.8208 -19.8208 -19.8207 -19.8207 -19.7374 -19.7374 -19.7360 -19.7360 -19.7251 -19.7251 -19.7243 -19.7243 -6.6210 -6.6210 -6.6155 -6.6155 -6.5906 -6.5906 -6.5847 -6.5847 -6.5352 -6.5352 -6.5285 -6.5285 -6.4863 -6.4863 -6.4627 -6.4627 -4.9254 -4.9254 -4.8923 -4.8923 -4.8310 -4.8310 -4.7950 -4.7950 -4.7331 -4.7331 -4.6986 -4.6986 -4.6448 -4.6448 -4.6187 -4.6187 -4.5995 -4.5995 -4.5709 -4.5709 -4.5310 -4.5310 -4.4957 -4.4957 -4.4549 -4.4549 -4.4450 -4.4450 -4.3830 -4.3830 -4.3554 -4.3554 -3.2599 -3.2599 -3.2010 -3.2010 -3.1556 -3.1556 -3.1295 -3.1295 1.3128 1.3128 1.3434 1.3434 1.6355 1.6355 1.6668 1.6668 1.7053 1.7053 1.7473 1.7473 1.7706 1.7706 1.8259 1.8259 1.8758 1.8758 1.9172 1.9172 2.0381 2.0381 2.0881 2.0881 4.7114 4.7114 4.9398 4.9398 5.0722 5.0722 5.0947 5.0947 5.1560 5.1560 5.3049 5.3049 5.4048 5.4048 5.5122 5.5122 5.6733 5.6733 5.7685 5.7685 5.9062 5.9062 5.9170 5.9170 6.0355 6.0355 6.1213 6.1213 6.2655 6.2655 6.3583 6.3583 6.4306 6.4306 6.4772 6.4772 6.4974 6.4974 6.6735 6.6735 6.6928 6.6928 6.7044 6.7044 7.2158 7.2158 7.3402 7.3402 8.2685 8.2685 8.4106 8.4106 8.6234 8.6234 8.6620 8.6620 9.0426 9.0426 9.1743 9.1743 9.2945 9.2945 9.4081 9.4081 9.6468 9.6468 9.8249 9.8249 9.9077 9.9077 10.0308 10.0308 10.0611 10.0611 10.2135 10.2135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2520-0.0000 ( 21454 PWs) bands (ev): -19.8268 -19.8268 -19.8242 -19.8242 -19.8211 -19.8211 -19.8211 -19.8211 -19.7349 -19.7349 -19.7326 -19.7326 -19.7286 -19.7286 -19.7269 -19.7269 -6.6184 -6.6184 -6.6082 -6.6082 -6.5987 -6.5987 -6.5870 -6.5870 -6.5294 -6.5294 -6.5152 -6.5152 -6.5029 -6.5029 -6.4729 -6.4729 -4.9314 -4.9314 -4.8911 -4.8911 -4.8325 -4.8325 -4.7944 -4.7944 -4.7390 -4.7390 -4.7209 -4.7209 -4.6827 -4.6827 -4.6335 -4.6335 -4.5638 -4.5638 -4.5470 -4.5470 -4.5077 -4.5077 -4.4752 -4.4752 -4.4450 -4.4450 -4.4260 -4.4260 -4.4129 -4.4129 -4.3744 -4.3744 -3.2407 -3.2407 -3.1741 -3.1741 -3.1461 -3.1461 -3.1002 -3.1002 1.3596 1.3596 1.3972 1.3972 1.4841 1.4841 1.5557 1.5557 1.5822 1.5822 1.7654 1.7654 1.7757 1.7757 1.8081 1.8081 1.8355 1.8355 1.8705 1.8705 1.9033 1.9033 1.9452 1.9452 4.8149 4.8149 5.0909 5.0909 5.2744 5.2744 5.3247 5.3247 5.3744 5.3744 5.4143 5.4143 5.5915 5.5915 5.6435 5.6435 5.7959 5.7959 5.8519 5.8519 5.9061 5.9061 5.9937 5.9937 6.0543 6.0543 6.1573 6.1573 6.1784 6.1784 6.3022 6.3022 6.5235 6.5235 6.5532 6.5532 6.5644 6.5644 6.6524 6.6524 6.7220 6.7220 6.9186 6.9186 7.0545 7.0545 7.1163 7.1163 8.4730 8.4730 8.4928 8.4928 8.6315 8.6315 8.8258 8.8258 8.8625 8.8625 9.0155 9.0155 9.0923 9.0923 9.2595 9.2595 9.2801 9.2801 9.5329 9.5329 9.6027 9.6027 9.8668 9.8668 9.9571 9.9571 10.1660 10.1661 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2520 0.1953 ( 21437 PWs) bands (ev): -19.8260 -19.8260 -19.8247 -19.8247 -19.8214 -19.8214 -19.8212 -19.8212 -19.7343 -19.7343 -19.7332 -19.7332 -19.7281 -19.7281 -19.7273 -19.7273 -6.6160 -6.6160 -6.6090 -6.6090 -6.5951 -6.5951 -6.5876 -6.5876 -6.5268 -6.5268 -6.5177 -6.5177 -6.4982 -6.4982 -6.4826 -6.4826 -4.9100 -4.9100 -4.8808 -4.8808 -4.8368 -4.8368 -4.8017 -4.8017 -4.7618 -4.7618 -4.7215 -4.7215 -4.6718 -4.6718 -4.6396 -4.6396 -4.5803 -4.5803 -4.5573 -4.5573 -4.5110 -4.5110 -4.4717 -4.4717 -4.4410 -4.4410 -4.4234 -4.4234 -4.4043 -4.4043 -4.3725 -4.3725 -3.2071 -3.2071 -3.1708 -3.1708 -3.1496 -3.1496 -3.1212 -3.1212 1.3119 1.3119 1.3502 1.3502 1.4108 1.4108 1.4901 1.4901 1.6949 1.6949 1.7374 1.7374 1.7629 1.7629 1.7856 1.7856 1.8827 1.8827 1.9091 1.9091 1.9932 1.9932 2.0179 2.0179 4.8678 4.8678 5.0457 5.0457 5.0583 5.0583 5.1830 5.1830 5.3993 5.3993 5.4466 5.4466 5.6240 5.6240 5.6772 5.6772 5.7542 5.7542 5.8043 5.8043 5.9428 5.9428 5.9787 5.9787 6.0751 6.0751 6.1371 6.1371 6.1635 6.1635 6.3406 6.3406 6.4997 6.4997 6.5509 6.5509 6.6081 6.6081 6.6275 6.6275 6.8884 6.8884 6.9815 6.9815 7.1136 7.1136 7.1450 7.1450 8.3518 8.3518 8.4787 8.4787 8.5961 8.5961 8.7380 8.7380 8.9100 8.9100 8.9543 8.9543 9.1603 9.1603 9.3770 9.3770 9.4623 9.4623 9.6590 9.6590 9.7317 9.7317 9.8021 9.8021 9.9259 9.9259 9.9889 9.9889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.1953 ( 21418 PWs) bands (ev): -19.8304 -19.8304 -19.8279 -19.8279 -19.8213 -19.8213 -19.8209 -19.8209 -19.7327 -19.7327 -19.7306 -19.7306 -19.7274 -19.7274 -19.7258 -19.7258 -6.6160 -6.6160 -6.6134 -6.6134 -6.5977 -6.5977 -6.5903 -6.5903 -6.5163 -6.5163 -6.5049 -6.5049 -6.4815 -6.4815 -6.4490 -6.4490 -4.8703 -4.8703 -4.8407 -4.8407 -4.7927 -4.7927 -4.7563 -4.7563 -4.7185 -4.7185 -4.7028 -4.7028 -4.6613 -4.6613 -4.6533 -4.6533 -4.6037 -4.6037 -4.5719 -4.5719 -4.5446 -4.5446 -4.5126 -4.5126 -4.4386 -4.4386 -4.4241 -4.4241 -4.4016 -4.4016 -4.3919 -4.3919 -3.3319 -3.3319 -3.2191 -3.2191 -3.1795 -3.1795 -3.1500 -3.1500 1.2692 1.2692 1.3229 1.3229 1.3496 1.3496 1.4514 1.4514 1.6677 1.6677 1.7310 1.7310 1.7580 1.7580 1.8136 1.8136 1.8512 1.8512 1.8986 1.8986 1.9835 1.9835 2.0317 2.0317 4.4039 4.4039 4.8019 4.8019 4.9525 4.9525 5.0600 5.0600 5.2289 5.2289 5.4844 5.4844 5.7279 5.7279 5.7829 5.7829 5.8040 5.8040 5.8547 5.8547 5.9554 5.9554 5.9961 5.9961 6.1528 6.1528 6.2012 6.2012 6.2183 6.2183 6.2959 6.2959 6.4375 6.4375 6.5577 6.5577 6.6468 6.6468 6.7033 6.7033 6.8270 6.8270 6.9354 6.9354 7.1260 7.1260 7.1800 7.1800 8.6930 8.6930 8.7784 8.7784 8.8316 8.8316 9.0688 9.0688 9.0850 9.0850 9.2042 9.2042 9.3596 9.3596 9.4993 9.4993 9.7313 9.7313 9.9001 9.9001 10.1125 10.1125 10.1576 10.1576 10.2053 10.2053 10.2232 10.2232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2520-0.1953 ( 21437 PWs) bands (ev): -19.8260 -19.8260 -19.8247 -19.8247 -19.8213 -19.8213 -19.8212 -19.8212 -19.7343 -19.7343 -19.7332 -19.7332 -19.7281 -19.7281 -19.7273 -19.7273 -6.6160 -6.6160 -6.6090 -6.6090 -6.5951 -6.5951 -6.5876 -6.5876 -6.5267 -6.5267 -6.5177 -6.5177 -6.4982 -6.4982 -6.4826 -6.4826 -4.9100 -4.9100 -4.8808 -4.8808 -4.8368 -4.8368 -4.8017 -4.8017 -4.7619 -4.7619 -4.7215 -4.7215 -4.6718 -4.6718 -4.6396 -4.6396 -4.5803 -4.5803 -4.5573 -4.5573 -4.5110 -4.5110 -4.4717 -4.4717 -4.4410 -4.4410 -4.4234 -4.4234 -4.4043 -4.4043 -4.3725 -4.3725 -3.2071 -3.2071 -3.1708 -3.1708 -3.1496 -3.1496 -3.1212 -3.1212 1.3119 1.3119 1.3502 1.3502 1.4108 1.4108 1.4901 1.4901 1.6948 1.6948 1.7374 1.7374 1.7630 1.7630 1.7856 1.7856 1.8827 1.8827 1.9091 1.9091 1.9932 1.9932 2.0179 2.0179 4.8678 4.8678 5.0457 5.0457 5.0583 5.0583 5.1830 5.1830 5.3993 5.3993 5.4466 5.4466 5.6240 5.6240 5.6772 5.6772 5.7542 5.7542 5.8043 5.8043 5.9428 5.9428 5.9787 5.9787 6.0751 6.0751 6.1371 6.1371 6.1635 6.1635 6.3406 6.3406 6.4997 6.4997 6.5509 6.5509 6.6081 6.6081 6.6275 6.6275 6.8884 6.8884 6.9815 6.9815 7.1136 7.1136 7.1450 7.1450 8.3518 8.3518 8.4787 8.4787 8.5961 8.5961 8.7380 8.7380 8.9100 8.9100 8.9543 8.9543 9.1603 9.1603 9.3771 9.3771 9.4623 9.4623 9.6590 9.6590 9.7317 9.7317 9.8021 9.8021 9.9259 9.9259 9.9889 9.9889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9370 ev ! total energy = -685.66609590 Ry Harris-Foulkes estimate = -685.66609591 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.41943963 Ry hartree contribution = 61.49374180 Ry xc contribution = -261.22947016 Ry ewald contribution = -484.51092791 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BaSi2.save init_run : 11.56s CPU 7.93s WALL ( 1 calls) electrons : 400.62s CPU 300.29s WALL ( 1 calls) Called by init_run: wfcinit : 9.46s CPU 6.64s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 301.34s CPU 246.05s WALL ( 14 calls) sum_band : 85.37s CPU 44.87s WALL ( 14 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.24s CPU 0.13s WALL ( 14 calls) newd : 13.92s CPU 8.99s WALL ( 14 calls) mix_rho : 0.34s CPU 0.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.01s CPU 1.58s WALL ( 290 calls) cegterg : 260.54s CPU 225.04s WALL ( 140 calls) Called by sum_band: sum_band:bec : 14.00s CPU 7.10s WALL ( 140 calls) addusdens : 5.82s CPU 3.77s WALL ( 14 calls) Called by *egterg: h_psi : 164.20s CPU 128.16s WALL ( 657 calls) s_psi : 29.56s CPU 29.43s WALL ( 657 calls) g_psi : 0.36s CPU 0.38s WALL ( 507 calls) cdiaghg : 37.12s CPU 37.79s WALL ( 637 calls) cegterg:over : 12.05s CPU 12.05s WALL ( 507 calls) cegterg:upda : 10.68s CPU 10.85s WALL ( 507 calls) cegterg:last : 3.81s CPU 3.80s WALL ( 140 calls) cdiaghg:chol : 2.32s CPU 2.48s WALL ( 637 calls) cdiaghg:inve : 1.88s CPU 1.86s WALL ( 637 calls) cdiaghg:para : 3.45s CPU 3.50s WALL ( 1274 calls) Called by h_psi: h_psi:vloc : 113.78s CPU 77.90s WALL ( 657 calls) h_psi:vnl : 49.18s CPU 49.28s WALL ( 657 calls) add_vuspsi : 25.98s CPU 26.10s WALL ( 657 calls) General routines calbec : 47.85s CPU 35.73s WALL ( 797 calls) fft : 1.47s CPU 0.76s WALL ( 428 calls) ffts : 0.17s CPU 0.09s WALL ( 112 calls) fftw : 143.30s CPU 91.45s WALL ( 308444 calls) interpolate : 0.32s CPU 0.17s WALL ( 112 calls) Parallel routines fft_scatter : 44.16s CPU 32.92s WALL ( 308984 calls) PWSCF : 6m59.28s CPU 5m18.15s WALL This run was terminated on: 0:29:14 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=