Program PWSCF v.5.1.1 starts on 29Dec2015 at 5:37:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 38 10 2824 2088 310 Max 47 39 11 2833 2108 317 Sum 2241 1829 513 135771 100759 15043 bravais-lattice index = 14 lattice parameter (alat) = 7.4493 a.u. unit-cell volume = 2107.6602 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.449300 celldm(2)= 2.072045 celldm(3)= 2.460680 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 2.072045 0.000000 ) a(3) = ( 0.000000 0.000000 2.460680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.482615 -0.000000 ) b(3) = ( 0.000000 0.000000 0.406392 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0360223 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2303399 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0360223 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2303399 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1354639), wk = 0.0238095 k( 3) = ( 0.0000000 0.1206538 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1206538 0.1354639), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2413075 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2413075 0.1354639), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1354639), wk = 0.0476190 k( 9) = ( 0.1428571 0.1206538 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1206538 0.1354639), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2413075 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2413075 0.1354639), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1354639), wk = 0.0476190 k( 15) = ( 0.2857143 0.1206538 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1206538 0.1354639), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2413075 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2413075 0.1354639), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1354639), wk = 0.0476190 k( 21) = ( 0.4285714 0.1206538 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1206538 0.1354639), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2413075 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2413075 0.1354639), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 135771 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 100759 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 548, 86) NL pseudopotentials 1.37 Mb ( 274, 328) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2831) G-vector shells 0.01 Mb ( 1355) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 548, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.86 Mb ( 328, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99744, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 62.4 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.1 total cpu time spent up to now is 108.2 secs total energy = -282.97510307 Ry Harris-Foulkes estimate = -283.22491064 Ry estimated scf accuracy < 0.63045705 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.3 secs total energy = -283.05318326 Ry Harris-Foulkes estimate = -283.06442844 Ry estimated scf accuracy < 0.05386371 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-05, avg # of iterations = 2.5 total cpu time spent up to now is 154.0 secs total energy = -283.05922612 Ry Harris-Foulkes estimate = -283.06018088 Ry estimated scf accuracy < 0.01394861 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 5.8 total cpu time spent up to now is 179.3 secs total energy = -283.06026356 Ry Harris-Foulkes estimate = -283.06008341 Ry estimated scf accuracy < 0.00219368 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 8.1 total cpu time spent up to now is 217.0 secs total energy = -283.06045601 Ry Harris-Foulkes estimate = -283.06053103 Ry estimated scf accuracy < 0.00023965 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 241.6 secs total energy = -283.06050847 Ry Harris-Foulkes estimate = -283.06050648 Ry estimated scf accuracy < 0.00002560 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 266.4 secs total energy = -283.06051891 Ry Harris-Foulkes estimate = -283.06051533 Ry estimated scf accuracy < 0.00000570 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 2.9 total cpu time spent up to now is 293.9 secs total energy = -283.06052537 Ry Harris-Foulkes estimate = -283.06052149 Ry estimated scf accuracy < 0.00000169 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 319.1 secs total energy = -283.06052907 Ry Harris-Foulkes estimate = -283.06052682 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.7 total cpu time spent up to now is 346.6 secs total energy = -283.06053075 Ry Harris-Foulkes estimate = -283.06053039 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 377.9 secs total energy = -283.06053319 Ry Harris-Foulkes estimate = -283.06053310 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 408.4 secs total energy = -283.06053362 Ry Harris-Foulkes estimate = -283.06053357 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 436.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -9.8534 -9.8534 -9.4096 -9.4096 -9.3482 -9.3482 -9.1785 -9.1785 -8.7587 -8.7587 -8.3632 -8.3632 -7.1437 -7.1437 -7.0595 -7.0595 -4.0802 -4.0802 -3.9142 -3.9142 -2.5028 -2.5028 -1.7268 -1.7268 0.5986 0.5986 0.6218 0.6218 1.2638 1.2638 1.4438 1.4438 1.5540 1.5540 1.7402 1.7402 1.7971 1.7971 1.9255 1.9255 2.7230 2.7230 3.0248 3.0248 3.0640 3.0640 3.1401 3.1401 3.1570 3.1570 3.2232 3.2232 3.3986 3.3986 3.4168 3.4168 3.4644 3.4644 3.5857 3.5857 3.6577 3.6577 3.6931 3.6931 3.8111 3.8111 4.4241 4.4241 4.5177 4.5177 4.6630 4.6630 6.5268 6.5268 6.9210 6.9210 7.3941 7.3941 7.5007 7.5007 7.6955 7.6955 7.7851 7.7851 8.0554 8.0554 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 0.0000 0.0000 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 0.1355 ( 12607 PWs) bands (ev): -9.7703 -9.7700 -9.5564 -9.5558 -9.3242 -9.3240 -9.2313 -9.2311 -8.6008 -8.6002 -8.4188 -8.4184 -7.1229 -7.1226 -7.0810 -7.0807 -4.0766 -4.0764 -3.9988 -3.9984 -2.2731 -2.2721 -1.8832 -1.8826 0.4604 0.4637 0.5213 0.5240 1.3316 1.3358 1.4597 1.4768 1.6524 1.6689 1.7679 1.7721 2.0157 2.0416 2.0993 2.1140 2.5406 2.5448 2.8142 2.8634 2.9369 2.9404 2.9916 3.0132 3.1199 3.1319 3.2622 3.3172 3.3356 3.3907 3.4053 3.4102 3.4536 3.4579 3.5227 3.5408 3.5876 3.6555 3.6834 3.7261 4.1643 4.1788 4.4080 4.4179 4.6595 4.6661 4.6810 4.6812 6.4843 6.4896 6.7954 6.8105 7.1663 7.2207 7.3927 7.4810 7.6083 7.6416 7.7433 7.8804 7.9775 8.0199 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 0.0000 0.0000 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 0.1207-0.0000 ( 12593 PWs) bands (ev): -9.7983 -9.7981 -9.4874 -9.4870 -9.3243 -9.3242 -9.2044 -9.2042 -8.7096 -8.7095 -8.4331 -8.4329 -7.1019 -7.1014 -7.0426 -7.0423 -4.0720 -4.0717 -3.9484 -3.9480 -2.3450 -2.3439 -1.7892 -1.7888 0.4170 0.4232 0.4378 0.4412 1.2756 1.2941 1.3058 1.3322 1.4970 1.5362 1.6066 1.6277 2.0973 2.1150 2.2521 2.2611 2.6468 2.6753 2.7742 2.8018 2.8201 2.8736 3.0137 3.0349 3.1583 3.1843 3.2575 3.3064 3.3137 3.3406 3.4453 3.4581 3.5217 3.5701 3.5977 3.6332 3.7153 3.7433 3.9879 3.9920 4.0390 4.0464 4.3188 4.3305 4.6548 4.6623 4.6710 4.6729 6.5927 6.6271 6.9413 6.9591 7.1994 7.3029 7.4826 7.5494 7.6219 7.6836 7.7280 7.8037 7.9758 7.9899 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 0.0000 0.0000 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 0.1207 0.1355 ( 12602 PWs) bands (ev): -9.7213 -9.7209 -9.5402 -9.5397 -9.3679 -9.3677 -9.2709 -9.2706 -8.5853 -8.5849 -8.4581 -8.4579 -7.0881 -7.0878 -7.0586 -7.0584 -4.0674 -4.0672 -4.0072 -4.0068 -2.2001 -2.1993 -1.9241 -1.9234 0.3734 0.3746 0.5042 0.5052 1.3604 1.3662 1.4325 1.4377 1.5562 1.5795 1.7850 1.8065 1.9717 1.9897 2.1612 2.1795 2.3737 2.3955 2.4918 2.5201 2.8310 2.8447 2.8931 2.9344 3.1843 3.2494 3.3350 3.3696 3.4396 3.4462 3.4901 3.5055 3.5923 3.6218 3.6600 3.6848 3.8592 3.8685 3.9097 3.9289 4.1750 4.1976 4.4180 4.4198 4.6041 4.6088 4.6940 4.6951 6.4338 6.4406 6.7030 6.7552 7.2181 7.2920 7.4474 7.5378 7.6250 7.6427 7.7112 7.8235 7.9474 7.9681 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 0.0000 0.0000 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 = 0.0000-0.2413 0.0000 ( 12642 PWs) bands (ev): -9.6537 -9.6537 -9.6533 -9.6533 -9.2653 -9.2653 -9.2651 -9.2651 -8.5813 -8.5813 -8.5811 -8.5811 -7.0436 -7.0436 -7.0431 -7.0431 -4.0223 -4.0223 -4.0218 -4.0218 -2.0189 -2.0189 -2.0177 -2.0177 0.2699 0.2699 0.2714 0.2714 1.3011 1.3011 1.3080 1.3080 1.5009 1.5009 1.5066 1.5066 2.3449 2.3449 2.3579 2.3579 2.7186 2.7186 2.7230 2.7230 2.8247 2.8247 2.8889 2.8889 3.1539 3.1539 3.2046 3.2046 3.2961 3.2961 3.2975 3.2975 3.6682 3.6682 3.6834 3.6834 3.9202 3.9202 3.9555 3.9555 4.3325 4.3325 4.3368 4.3368 4.6973 4.6973 4.7008 4.7008 6.8468 6.8468 6.8924 6.8924 7.2845 7.2845 7.3316 7.3316 7.6565 7.6565 7.7488 7.7488 7.8816 7.8820 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 0.0000 0.0000 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 = 0.0000-0.2413 0.1355 ( 12570 PWs) bands (ev): -9.6026 -9.6026 -9.6023 -9.6023 -9.3566 -9.3566 -9.3563 -9.3563 -8.5327 -8.5327 -8.5326 -8.5326 -7.0456 -7.0456 -7.0453 -7.0453 -4.0365 -4.0365 -4.0362 -4.0362 -2.0466 -2.0466 -2.0460 -2.0460 0.3795 0.3795 0.3816 0.3816 1.4165 1.4165 1.4302 1.4302 1.6107 1.6107 1.6387 1.6387 2.0278 2.0278 2.0432 2.0432 2.3195 2.3195 2.3350 2.3350 2.7999 2.7999 2.8224 2.8224 3.3432 3.3432 3.3893 3.3893 3.5427 3.5427 3.5821 3.5821 3.6666 3.6666 3.7351 3.7351 4.0448 4.0448 4.0537 4.0537 4.3429 4.3429 4.3540 4.3540 4.6185 4.6185 4.6223 4.6223 6.5524 6.5524 6.5898 6.5898 7.4061 7.4061 7.5068 7.5068 7.5751 7.5751 7.6636 7.6636 7.9039 7.9039 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 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 12595 PWs) bands (ev): -9.7467 -9.7467 -9.3311 -9.3311 -9.2940 -9.2940 -9.1374 -9.1374 -8.6597 -8.6597 -8.3028 -8.3028 -7.1071 -7.1071 -7.0443 -7.0443 -4.1182 -4.1182 -4.0027 -4.0027 -2.5416 -2.5416 -1.8920 -1.8920 0.4974 0.4974 0.6630 0.6630 0.8358 0.8358 0.8824 0.8824 1.2165 1.2165 1.7657 1.7657 1.8260 1.8260 2.0262 2.0262 2.1673 2.1673 2.3271 2.3271 2.5489 2.5489 2.7074 2.7074 2.9483 2.9483 3.1451 3.1451 3.2551 3.2551 3.3893 3.3893 3.6331 3.6331 3.8562 3.8562 3.9476 3.9476 3.9902 3.9902 4.2684 4.2684 4.3215 4.3215 4.5445 4.5445 4.7849 4.7849 6.9503 6.9503 7.2674 7.2674 7.4310 7.4310 7.5272 7.5272 7.6753 7.6753 7.8505 7.8505 8.0597 8.0597 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 0.0000 0.0000 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 = 0.1429-0.0000 0.1355 ( 12590 PWs) bands (ev): -9.6681 -9.6677 -9.4681 -9.4675 -9.2666 -9.2664 -9.1834 -9.1832 -8.5221 -8.5215 -8.3560 -8.3556 -7.0911 -7.0908 -7.0598 -7.0595 -4.1171 -4.1169 -4.0628 -4.0624 -2.3514 -2.3508 -2.0270 -2.0267 0.4241 0.4345 0.5120 0.5182 0.7986 0.8087 0.8962 0.9023 1.3130 1.3158 1.5726 1.5797 1.9233 1.9404 2.1302 2.1422 2.3607 2.3874 2.4643 2.4783 2.6428 2.6477 2.7318 2.7710 3.0500 3.0901 3.1685 3.2061 3.2805 3.2850 3.3928 3.4218 3.4428 3.4760 3.6749 3.6990 3.7660 3.7798 3.8533 3.8572 4.2813 4.3054 4.3542 4.3598 4.4740 4.4766 4.6980 4.7033 6.9212 6.9263 7.1675 7.1933 7.2912 7.2959 7.4127 7.4138 7.9503 7.9798 8.1746 8.1931 8.2440 8.2670 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 0.0000 0.0000 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 = 0.1429 0.1207-0.0000 ( 12608 PWs) bands (ev): -9.6942 -9.6940 -9.4023 -9.4019 -9.2719 -9.2717 -9.1612 -9.1610 -8.6165 -8.6164 -8.3661 -8.3659 -7.0724 -7.0719 -7.0285 -7.0282 -4.1125 -4.1122 -4.0256 -4.0252 -2.4126 -2.4115 -1.9523 -1.9516 0.4116 0.4221 0.5363 0.5376 0.8316 0.8329 0.8569 0.8668 1.2188 1.2296 1.5167 1.5371 1.8508 1.8721 1.9359 1.9509 2.2766 2.2820 2.4280 2.4443 2.6184 2.6343 2.8075 2.8135 2.8409 2.8513 3.0894 3.0901 3.3398 3.3522 3.5409 3.5456 3.7203 3.7320 3.8057 3.8115 3.9047 3.9149 4.1001 4.1083 4.3343 4.3398 4.3526 4.3832 4.5003 4.5311 4.7254 4.7312 6.8519 6.8920 7.0096 7.0235 7.3243 7.3319 7.4690 7.4927 7.8819 7.9150 7.9560 7.9773 8.2097 8.2205 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 0.0000 0.0000 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 = 0.1429 0.1207 0.1355 ( 12602 PWs) bands (ev): -9.6212 -9.6208 -9.4492 -9.4487 -9.3098 -9.3096 -9.2196 -9.2192 -8.5096 -8.5090 -8.3929 -8.3926 -7.0621 -7.0616 -7.0400 -7.0396 -4.1071 -4.1069 -4.0641 -4.0638 -2.2972 -2.2965 -2.0681 -2.0674 0.3780 0.4076 0.4835 0.5125 0.7507 0.7624 0.8276 0.8462 1.3367 1.3495 1.5959 1.6080 1.9052 1.9274 2.0854 2.1237 2.3254 2.3516 2.5094 2.5532 2.5976 2.6319 2.7519 2.7631 2.9104 2.9446 3.1294 3.1542 3.2442 3.2638 3.3039 3.3353 3.5348 3.5644 3.7533 3.7625 3.9182 3.9212 4.0361 4.0529 4.3020 4.3426 4.3953 4.4079 4.5236 4.5256 4.6661 4.6733 6.9026 6.9250 7.0902 7.1042 7.3557 7.3903 7.5230 7.5584 7.7860 7.8054 8.1112 8.1329 8.2319 8.2417 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 0.0000 0.0000 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 = 0.1429-0.2413 0.0000 ( 12588 PWs) bands (ev): -9.5575 -9.5572 -9.5571 -9.5568 -9.2174 -9.2173 -9.2171 -9.2171 -8.5014 -8.5009 -8.5006 -8.4997 -7.0265 -7.0259 -7.0251 -7.0247 -4.0774 -4.0766 -4.0765 -4.0764 -2.1477 -2.1477 -2.1475 -2.1447 0.3740 0.3757 0.3832 0.3944 0.7982 0.8050 0.8256 0.8355 1.3073 1.3155 1.3382 1.3538 1.8999 1.9088 1.9451 1.9557 2.2442 2.2473 2.2583 2.2984 2.6933 2.7043 2.7986 2.8093 3.2401 3.2531 3.2624 3.3175 3.3409 3.3493 3.3856 3.4085 3.6113 3.6842 3.7202 3.7293 4.0390 4.0654 4.0927 4.1004 4.4163 4.4190 4.4193 4.4494 4.6060 4.6143 4.6298 4.6413 6.7577 6.7730 6.7871 6.8128 7.3096 7.3105 7.4518 7.4878 8.0264 8.0330 8.0572 8.0581 8.3643 8.3783 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 0.0000 0.0000 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 = 0.1429-0.2413 0.1355 ( 12606 PWs) bands (ev): -9.5082 -9.5078 -9.5059 -9.5059 -9.3007 -9.3004 -9.2985 -9.2983 -8.4639 -8.4633 -8.4615 -8.4610 -7.0293 -7.0292 -7.0248 -7.0248 -4.0825 -4.0822 -4.0795 -4.0795 -2.1820 -2.1814 -2.1701 -2.1693 0.3891 0.3976 0.4492 0.4628 0.7056 0.7127 0.7202 0.7282 1.4702 1.5045 1.5263 1.5590 2.0075 2.0609 2.0642 2.0875 2.2832 2.3377 2.3397 2.4021 2.6652 2.7424 2.7642 2.8146 2.8449 2.8575 2.8808 2.8855 3.2080 3.2239 3.2788 3.3057 3.8217 3.8253 3.8686 3.8826 4.0333 4.0499 4.0764 4.0820 4.3529 4.3534 4.4147 4.4259 4.5864 4.5886 4.6371 4.6472 6.9411 6.9556 6.9704 7.0092 7.4499 7.4849 7.5322 7.5999 7.8166 7.8616 7.8798 7.9430 8.2545 8.2546 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 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 12567 PWs) bands (ev): -9.4717 -9.4717 -9.1693 -9.1693 -9.1548 -9.1548 -9.0439 -9.0439 -8.3535 -8.3535 -8.1269 -8.1269 -7.1047 -7.1047 -7.1013 -7.1013 -4.1622 -4.1622 -4.1156 -4.1156 -2.8031 -2.8031 -2.4519 -2.4519 0.1370 0.1370 0.2077 0.2077 0.2724 0.2724 0.4910 0.4910 1.0208 1.0208 1.1583 1.1583 1.6628 1.6628 1.7762 1.7762 2.0414 2.0414 2.2186 2.2186 2.2658 2.2658 2.4754 2.4754 2.7052 2.7052 3.0060 3.0060 3.2347 3.2347 3.3776 3.3776 3.4485 3.4485 3.5637 3.5637 3.7302 3.7302 3.7915 3.7915 4.0872 4.0872 4.3770 4.3770 4.4730 4.4730 4.7950 4.7950 7.2282 7.2282 7.4761 7.4761 7.7174 7.7174 8.0705 8.0705 8.1620 8.1620 8.2314 8.2314 8.4186 8.4186 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 0.0000 0.0000 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 = 0.2857-0.0000 0.1355 ( 12581 PWs) bands (ev): -9.4106 -9.4102 -9.2648 -9.2642 -9.1263 -9.1260 -9.0722 -9.0720 -8.2776 -8.2768 -8.1681 -8.1675 -7.1028 -7.1020 -7.0996 -7.0995 -4.1630 -4.1627 -4.1413 -4.1406 -2.7047 -2.7043 -2.5310 -2.5308 0.1015 0.1138 0.1385 0.1452 0.4650 0.4762 0.6081 0.6097 0.8751 0.8781 1.0480 1.0499 1.4606 1.4642 1.5615 1.5836 1.9719 2.0046 2.2207 2.2518 2.4612 2.5043 2.6024 2.6604 2.8976 2.9339 3.2313 3.2443 3.2745 3.3025 3.3546 3.3711 3.5075 3.5161 3.6115 3.6392 3.6999 3.7040 3.8059 3.8407 3.9531 3.9535 4.1868 4.1988 4.4102 4.4184 4.5701 4.5717 7.1719 7.1816 7.4606 7.4773 7.5944 7.6014 7.8991 7.9022 8.1503 8.1917 8.4916 8.5343 8.7188 8.7721 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 0.0000 0.0000 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 = 0.2857 0.1207-0.0000 ( 12582 PWs) bands (ev): -9.4289 -9.4287 -9.2046 -9.2043 -9.1515 -9.1513 -9.0629 -9.0627 -8.3302 -8.3301 -8.1695 -8.1693 -7.0897 -7.0895 -7.0864 -7.0859 -4.1586 -4.1581 -4.1236 -4.1232 -2.7448 -2.7434 -2.4986 -2.4974 0.1252 0.1402 0.1993 0.2010 0.3170 0.3261 0.5952 0.5962 0.9278 0.9404 1.1587 1.1624 1.5858 1.5866 1.6563 1.6599 1.9314 1.9322 2.0164 2.0257 2.2783 2.2909 2.6163 2.6351 2.8449 2.8647 3.0920 3.1423 3.1819 3.2303 3.4509 3.4607 3.5862 3.5899 3.5985 3.5997 3.7754 3.8082 3.8273 3.8436 4.0593 4.0612 4.2905 4.3037 4.3609 4.3681 4.6647 4.6743 6.8469 6.8606 7.4196 7.4315 7.7740 7.7902 8.0224 8.0243 8.1539 8.1697 8.2587 8.2837 8.7074 8.7109 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 0.0000 0.0000 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 = 0.2857 0.1207 0.1355 ( 12582 PWs) bands (ev): -9.3723 -9.3718 -9.2414 -9.2408 -9.1651 -9.1647 -9.0992 -9.0989 -8.2729 -8.2722 -8.1950 -8.1945 -7.0901 -7.0892 -7.0849 -7.0840 -4.1521 -4.1514 -4.1323 -4.1315 -2.6913 -2.6903 -2.5662 -2.5653 0.0678 0.0920 0.1113 0.1274 0.4307 0.4537 0.6157 0.6389 0.8797 0.9114 1.0983 1.1193 1.5224 1.5474 1.7013 1.7214 1.9475 1.9714 2.2301 2.2593 2.3486 2.3972 2.6029 2.6304 2.7866 2.7996 3.0650 3.1171 3.3038 3.3165 3.3858 3.4177 3.4859 3.5024 3.5611 3.5910 3.7064 3.7243 3.7746 3.7923 4.0216 4.0364 4.2162 4.2465 4.4295 4.4353 4.5729 4.5887 7.1199 7.1416 7.4430 7.4589 7.7779 7.7912 7.8838 7.8939 8.1982 8.2462 8.4531 8.4713 8.6509 8.6629 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 0.0000 0.0000 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 = 0.2857-0.2413-0.0000 ( 12580 PWs) bands (ev): -9.3206 -9.3202 -9.3201 -9.3199 -9.1078 -9.1078 -9.1076 -9.1075 -8.2601 -8.2590 -8.2587 -8.2573 -7.0745 -7.0743 -7.0722 -7.0715 -4.1440 -4.1426 -4.1421 -4.1419 -2.6175 -2.6167 -2.6136 -2.6107 0.1350 0.1457 0.1505 0.1559 0.5339 0.5387 0.5555 0.5585 0.9788 0.9838 0.9964 1.0195 1.4486 1.4674 1.5342 1.5352 2.0026 2.0099 2.0631 2.0897 2.1839 2.2029 2.3510 2.3766 3.2159 3.2169 3.2171 3.2280 3.3729 3.4010 3.4438 3.4797 3.5936 3.5945 3.6012 3.6220 3.8493 3.8647 3.8815 3.8958 4.1738 4.1822 4.1999 4.2126 4.2691 4.2995 4.3104 4.3156 6.9409 6.9638 7.0064 7.0083 7.8012 7.8026 7.9909 8.0146 8.2386 8.2590 8.3126 8.3293 8.6751 8.6964 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 0.0000 0.0000 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 = 0.2857-0.2413 0.1355 ( 12564 PWs) bands (ev): -9.2804 -9.2800 -9.2760 -9.2760 -9.1648 -9.1645 -9.1606 -9.1603 -8.2468 -8.2462 -8.2423 -8.2417 -7.0768 -7.0768 -7.0703 -7.0701 -4.1338 -4.1333 -4.1302 -4.1298 -2.6535 -2.6511 -2.6262 -2.6238 0.0675 0.0726 0.0888 0.0940 0.4709 0.4829 0.4953 0.5031 1.0534 1.0659 1.0894 1.1009 1.7049 1.7276 1.7518 1.7925 1.9812 2.0052 2.0507 2.0806 2.4535 2.5006 2.5275 2.5608 2.7909 2.8210 2.8540 2.8782 3.1537 3.2052 3.2322 3.2614 3.5659 3.5949 3.5980 3.6221 3.7113 3.7482 3.7719 3.8003 4.1474 4.1634 4.2141 4.2242 4.4850 4.5002 4.5420 4.5497 7.2187 7.2582 7.2620 7.3028 7.8829 7.9015 7.9802 8.0047 8.2524 8.2628 8.2931 8.3014 8.7087 8.7219 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 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 12566 PWs) bands (ev): -9.1853 -9.1853 -9.0854 -9.0854 -9.0087 -9.0087 -8.9753 -8.9753 -7.8643 -7.8643 -7.8234 -7.8234 -7.4081 -7.4081 -7.3595 -7.3595 -3.9521 -3.9521 -3.8921 -3.8921 -3.3895 -3.3895 -3.2477 -3.2477 -0.1218 -0.1218 -0.0596 -0.0596 -0.0221 -0.0221 0.0431 0.0431 0.8597 0.8597 1.1609 1.1609 1.5280 1.5280 1.7047 1.7047 1.9522 1.9522 2.3127 2.3127 2.3791 2.3791 2.4706 2.4706 2.7456 2.7456 2.8938 2.8938 3.1554 3.1554 3.2117 3.2117 3.2433 3.2433 3.3697 3.3697 3.5203 3.5203 3.6173 3.6173 3.9059 3.9059 3.9605 3.9605 4.2212 4.2212 4.4024 4.4024 7.3314 7.3314 7.5913 7.5913 8.1525 8.1525 8.2476 8.2476 8.4387 8.4387 8.5153 8.5154 8.6549 8.6557 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 0.0000 0.0000 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 = 0.4286-0.0000 0.1355 ( 12553 PWs) bands (ev): -9.1610 -9.1608 -9.1111 -9.1108 -9.0003 -9.0002 -8.9836 -8.9835 -7.8603 -7.8594 -7.8391 -7.8386 -7.3894 -7.3888 -7.3651 -7.3647 -3.9442 -3.9436 -3.9150 -3.9141 -3.3519 -3.3512 -3.2817 -3.2810 -0.0971 -0.0947 -0.0686 -0.0667 0.1540 0.1553 0.2333 0.2358 0.8536 0.8566 0.9389 0.9390 1.3349 1.3362 1.4339 1.4389 1.8462 1.8463 1.9678 1.9761 2.3704 2.3796 2.4659 2.4864 2.8526 2.8666 2.9511 2.9516 3.2590 3.2632 3.3886 3.3976 3.4234 3.4284 3.4912 3.4995 3.5793 3.6320 3.6633 3.7219 3.7625 3.8035 3.8262 3.8567 4.5490 4.5532 4.6500 4.6508 7.3165 7.3204 7.5471 7.5473 7.6868 7.6894 7.8744 7.8782 8.0013 8.0300 8.2428 8.2495 8.6364 8.6424 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 0.0000 0.0000 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 = 0.4286 0.1207-0.0000 ( 12562 PWs) bands (ev): -9.1598 -9.1596 -9.0699 -9.0697 -9.0347 -9.0344 -8.9921 -8.9918 -7.8634 -7.8633 -7.8340 -7.8338 -7.3968 -7.3966 -7.3621 -7.3619 -3.9463 -3.9454 -3.9044 -3.9038 -3.3753 -3.3740 -3.2756 -3.2746 -0.1171 -0.1117 -0.0463 -0.0435 0.0185 0.0201 0.0814 0.0827 1.0153 1.0200 1.3099 1.3193 1.3984 1.4310 1.5936 1.5997 1.9152 1.9293 2.1303 2.1410 2.3446 2.3784 2.4263 2.4375 2.6967 2.7257 2.9799 2.9848 3.1390 3.1478 3.2063 3.2184 3.3279 3.3388 3.3938 3.4272 3.5132 3.5332 3.6319 3.6473 3.8466 3.8610 4.0201 4.0349 4.0444 4.0561 4.2034 4.2210 7.3823 7.3910 7.8138 7.8275 7.9964 7.9980 8.1449 8.1477 8.3141 8.3221 8.3995 8.4249 8.6142 8.6233 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 0.0000 0.0000 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 = 0.4286 0.1207 0.1355 ( 12554 PWs) bands (ev): -9.1378 -9.1375 -9.0929 -9.0925 -9.0240 -9.0237 -9.0027 -9.0024 -7.8597 -7.8588 -7.8440 -7.8433 -7.3854 -7.3850 -7.3675 -7.3673 -3.9368 -3.9354 -3.9114 -3.9102 -3.3544 -3.3530 -3.3003 -3.2988 -0.1052 -0.0909 -0.0630 -0.0516 0.1237 0.1564 0.1934 0.2288 0.9421 0.9651 1.0335 1.0479 1.3571 1.3611 1.4307 1.4442 1.9043 1.9258 2.0972 2.1424 2.3133 2.3370 2.5033 2.5334 2.7398 2.7664 2.8944 2.9091 3.1065 3.1145 3.2390 3.2678 3.3105 3.3279 3.4641 3.4830 3.5080 3.5782 3.6749 3.7485 3.7937 3.8592 3.9553 3.9835 4.4055 4.4198 4.4524 4.4730 7.3905 7.4245 7.5406 7.5582 7.7594 7.7819 7.9488 7.9670 8.2485 8.2808 8.4271 8.4398 8.6153 8.6367 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 0.0000 0.0000 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 = 0.4286-0.2413-0.0000 ( 12582 PWs) bands (ev): -9.0975 -9.0974 -9.0971 -9.0970 -9.0315 -9.0315 -9.0312 -9.0311 -7.8546 -7.8542 -7.8525 -7.8516 -7.3765 -7.3764 -7.3740 -7.3732 -3.9306 -3.9281 -3.9265 -3.9263 -3.3349 -3.3329 -3.3288 -3.3275 -0.0873 -0.0802 -0.0558 -0.0529 0.0796 0.0837 0.1139 0.1157 1.2534 1.2701 1.2871 1.3007 1.4304 1.4415 1.4691 1.5122 1.9223 1.9226 1.9372 1.9708 2.2855 2.3307 2.3316 2.3461 2.9155 2.9526 3.0123 3.0326 3.0785 3.0904 3.1492 3.1928 3.2857 3.2993 3.3139 3.3232 3.5283 3.5460 3.5477 3.5734 3.9526 3.9894 4.0084 4.0275 4.0364 4.0399 4.0482 4.0501 7.5374 7.5742 7.6241 7.6357 7.9486 7.9755 8.1755 8.1974 8.3391 8.3675 8.3975 8.4041 8.4484 8.4517 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 0.0000 0.0000 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 = 0.4286-0.2413 0.1355 ( 12548 PWs) bands (ev): -9.0837 -9.0835 -9.0784 -9.0783 -9.0508 -9.0506 -9.0453 -9.0452 -7.8564 -7.8561 -7.8509 -7.8505 -7.3787 -7.3786 -7.3728 -7.3725 -3.9270 -3.9255 -3.9098 -3.9083 -3.3524 -3.3496 -3.3238 -3.3209 -0.1054 -0.0905 -0.0407 -0.0253 0.0829 0.1001 0.1875 0.2056 1.0998 1.1009 1.2261 1.2268 1.3405 1.3563 1.3951 1.4222 2.0094 2.0107 2.0509 2.0542 2.3880 2.3963 2.4493 2.4504 2.7732 2.8064 2.8139 2.8822 3.0807 3.0869 3.1653 3.1887 3.2528 3.2681 3.2988 3.2999 3.5356 3.5742 3.5895 3.5940 3.9751 3.9985 4.0193 4.0496 4.2184 4.2257 4.2276 4.2504 7.5472 7.5893 7.6056 7.6531 7.9203 7.9507 7.9802 8.0176 8.4097 8.4323 8.4560 8.4685 8.6384 8.6632 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 0.0000 0.0000 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 5.2968 ev ! total energy = -283.06053379 Ry Harris-Foulkes estimate = -283.06053369 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.82486112 Ry hartree contribution = 29.81863648 Ry xc contribution = -104.01428156 Ry ewald contribution = -216.68974983 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SbSBr.save init_run : 11.99s CPU 31.26s WALL ( 1 calls) electrons : 367.63s CPU 374.93s WALL ( 1 calls) Called by init_run: wfcinit : 7.39s CPU 8.61s WALL ( 1 calls) potinit : 0.56s CPU 3.20s WALL ( 1 calls) Called by electrons: c_bands : 314.26s CPU 318.06s WALL ( 14 calls) sum_band : 42.35s CPU 43.45s WALL ( 14 calls) v_of_rho : 0.30s CPU 1.49s WALL ( 14 calls) v_h : 0.01s CPU 0.03s WALL ( 14 calls) v_xc : 0.29s CPU 0.98s WALL ( 14 calls) newd : 10.66s CPU 11.14s WALL ( 14 calls) mix_rho : 0.54s CPU 1.60s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.90s CPU 1.04s WALL ( 696 calls) cegterg : 295.82s CPU 299.32s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.80s CPU 4.98s WALL ( 336 calls) addusdens : 3.99s CPU 3.99s WALL ( 14 calls) Called by *egterg: h_psi : 162.59s CPU 164.51s WALL ( 1391 calls) s_psi : 28.35s CPU 28.51s WALL ( 1391 calls) g_psi : 0.37s CPU 0.46s WALL ( 1031 calls) cdiaghg : 57.68s CPU 57.63s WALL ( 1343 calls) cegterg:over : 23.39s CPU 23.27s WALL ( 1031 calls) cegterg:upda : 8.23s CPU 8.52s WALL ( 1031 calls) cegterg:last : 4.08s CPU 4.18s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 107.33s CPU 108.25s WALL ( 1391 calls) h_psi:vnl : 54.75s CPU 55.64s WALL ( 1391 calls) add_vuspsi : 23.22s CPU 23.82s WALL ( 1391 calls) General routines calbec : 42.80s CPU 42.83s WALL ( 1727 calls) fft : 0.66s CPU 3.17s WALL ( 428 calls) ffts : 0.12s CPU 0.31s WALL ( 112 calls) fftw : 120.41s CPU 121.91s WALL ( 370488 calls) interpolate : 0.27s CPU 0.65s WALL ( 112 calls) Parallel routines fft_scatter : 77.08s CPU 78.85s WALL ( 371028 calls) PWSCF : 6m32.27s CPU 7m35.51s WALL This run was terminated on: 5:45:11 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=