Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:50 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 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 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 48 40 10 2355 1745 242 Max 49 41 11 2365 1762 249 Sum 3521 2897 779 170013 126161 17723 bravais-lattice index = 14 lattice parameter (alat) = 13.4775 a.u. unit-cell volume = 2641.2778 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 13.477526 celldm(2)= 1.012339 celldm(3)= 1.086932 celldm(4)= 0.035248 celldm(5)= 0.122043 celldm(6)= 0.154193 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.156096 1.000232 0.000000 ) a(3) = ( 0.132652 0.018075 1.078656 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.156059 -0.120364 ) b(2) = ( 0.000000 0.999768 -0.016753 ) b(3) = ( 0.000000 0.000000 0.927080 ) PseudoPot. # 1 for Br read from file: /users/gautes/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. # 2 for Sb read from file: /users/gautes/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 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 PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3090266), wk = 0.0740741 k( 3) = ( 0.0000000 0.3332560 -0.0055843), wk = 0.0740741 k( 4) = ( 0.0000000 0.3332560 0.3034423), wk = 0.0740741 k( 5) = ( 0.0000000 0.3332560 -0.3146109), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0520198 -0.0401213), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0520198 0.2689053), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0520198 -0.3491479), wk = 0.0740741 k( 9) = ( 0.3333333 0.2812362 -0.0457056), wk = 0.0740741 k( 10) = ( 0.3333333 0.2812362 0.2633210), wk = 0.0740741 k( 11) = ( 0.3333333 0.2812362 -0.3547322), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3852759 -0.0345370), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3852759 0.2744896), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3852759 -0.3435637), wk = 0.0740741 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) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 170013 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 126161 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 446, 98) NL pseudopotentials 1.25 Mb ( 223, 368) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2364) G-vector shells 0.02 Mb ( 2328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 446, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.10 Mb ( 368, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.99909, renormalised to 82.00000 Starting wfc are 96 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.4 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.1 total cpu time spent up to now is 20.8 secs total energy = -387.44272571 Ry Harris-Foulkes estimate = -387.85810410 Ry estimated scf accuracy < 0.57895082 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 28.7 secs total energy = -387.55354560 Ry Harris-Foulkes estimate = -387.79175081 Ry estimated scf accuracy < 0.44844623 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.3 secs total energy = -387.65833712 Ry Harris-Foulkes estimate = -387.67202168 Ry estimated scf accuracy < 0.02626192 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 6.9 total cpu time spent up to now is 44.6 secs total energy = -387.66480020 Ry Harris-Foulkes estimate = -387.66757672 Ry estimated scf accuracy < 0.00561969 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 6.0 total cpu time spent up to now is 53.1 secs total energy = -387.66606088 Ry Harris-Foulkes estimate = -387.66638013 Ry estimated scf accuracy < 0.00067659 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-07, avg # of iterations = 4.6 total cpu time spent up to now is 61.0 secs total energy = -387.66624581 Ry Harris-Foulkes estimate = -387.66626742 Ry estimated scf accuracy < 0.00008827 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -387.66629727 Ry Harris-Foulkes estimate = -387.66627516 Ry estimated scf accuracy < 0.00001151 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.8 total cpu time spent up to now is 75.1 secs total energy = -387.66627446 Ry Harris-Foulkes estimate = -387.66631191 Ry estimated scf accuracy < 0.00001334 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs total energy = -387.66613280 Ry Harris-Foulkes estimate = -387.66628202 Ry estimated scf accuracy < 0.00001074 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 89.5 secs total energy = -387.66622277 Ry Harris-Foulkes estimate = -387.66622496 Ry estimated scf accuracy < 0.00000097 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.1 secs total energy = -387.66622938 Ry Harris-Foulkes estimate = -387.66622760 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 103.5 secs total energy = -387.66622413 Ry Harris-Foulkes estimate = -387.66622970 Ry estimated scf accuracy < 0.00000060 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.1 secs total energy = -387.66622309 Ry Harris-Foulkes estimate = -387.66622665 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 118.9 secs total energy = -387.66622542 Ry Harris-Foulkes estimate = -387.66622542 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 126.3 secs total energy = -387.66622567 Ry Harris-Foulkes estimate = -387.66622562 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 132.1 secs total energy = -387.66622531 Ry Harris-Foulkes estimate = -387.66622568 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 139.8 secs total energy = -387.66622450 Ry Harris-Foulkes estimate = -387.66622546 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 148.0 secs total energy = -387.66622518 Ry Harris-Foulkes estimate = -387.66622519 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 155.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15747 PWs) bands (ev): -13.6613 -13.6613 -12.9066 -12.9066 -12.7395 -12.7395 -12.4512 -12.4512 -12.2447 -12.2447 -12.2065 -12.2065 -12.0183 -12.0183 -11.8047 -11.8047 -10.3477 -10.3477 -10.0351 -10.0351 -8.8224 -8.8224 -6.7349 -6.7349 -3.2332 -3.2332 -2.7616 -2.7616 -2.6278 -2.6278 -2.5858 -2.5858 -2.4644 -2.4644 -1.9978 -1.9978 -1.5605 -1.5605 -0.9893 -0.9893 -0.8448 -0.8448 -0.6521 -0.6521 -0.4800 -0.4800 -0.3585 -0.3585 -0.1843 -0.1843 -0.1012 -0.1012 -0.0535 -0.0535 0.1168 0.1168 0.2469 0.2469 0.4368 0.4368 0.5530 0.5530 0.6779 0.6779 0.7110 0.7110 0.8138 0.8138 0.8648 0.8648 0.9563 0.9563 1.0597 1.0597 1.4343 1.4343 1.4659 1.4659 2.0860 2.0860 2.0894 2.0894 3.3188 3.3188 3.9341 3.9341 4.0932 4.0932 4.3330 4.3330 6.8890 6.8890 7.4633 7.4633 7.8395 7.8395 8.1353 8.1353 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 0.0000 0.0000 0.0000 0.0000 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 0.3090 ( 15767 PWs) bands (ev): -13.6294 -13.6294 -12.9646 -12.9646 -12.6956 -12.6956 -12.4845 -12.4845 -12.2687 -12.2687 -12.2410 -12.2410 -11.9919 -11.9919 -11.7666 -11.7666 -10.3436 -10.3436 -10.0345 -10.0345 -8.8145 -8.8145 -6.6835 -6.6835 -3.0995 -3.0995 -2.9318 -2.9318 -2.7458 -2.7458 -2.6025 -2.6025 -2.3838 -2.3838 -2.2131 -2.2131 -1.4406 -1.4406 -0.9825 -0.9825 -0.8353 -0.8353 -0.6816 -0.6816 -0.5033 -0.5033 -0.3937 -0.3937 -0.2180 -0.2180 -0.1316 -0.1316 -0.0142 -0.0142 0.3303 0.3303 0.3894 0.3894 0.4488 0.4488 0.5188 0.5188 0.5629 0.5629 0.6539 0.6539 0.7804 0.7804 0.9412 0.9412 1.0198 1.0198 1.1662 1.1662 1.3569 1.3569 1.4530 1.4530 2.0475 2.0475 2.0752 2.0752 3.3491 3.3491 3.9188 3.9188 4.0485 4.0485 4.4426 4.4426 6.8514 6.8514 7.3944 7.3944 7.6572 7.6572 8.5706 8.5706 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0056 ( 15777 PWs) bands (ev): -13.6362 -13.6362 -12.8956 -12.8956 -12.7578 -12.7578 -12.5024 -12.5024 -12.2497 -12.2497 -12.2070 -12.2070 -11.9957 -11.9957 -11.8032 -11.8032 -10.3918 -10.3918 -9.9574 -9.9574 -8.8613 -8.8613 -6.7035 -6.7035 -3.2328 -3.2328 -2.7792 -2.7792 -2.7306 -2.7306 -2.5648 -2.5648 -2.3719 -2.3719 -2.0364 -2.0364 -1.1881 -1.1881 -0.9580 -0.9580 -0.8726 -0.8726 -0.7012 -0.7012 -0.4536 -0.4536 -0.3588 -0.3588 -0.2321 -0.2321 -0.0853 -0.0853 0.0535 0.0535 0.0986 0.0986 0.2503 0.2503 0.3598 0.3598 0.4773 0.4773 0.5796 0.5796 0.6953 0.6953 0.7578 0.7578 0.8466 0.8466 0.9702 0.9702 1.0449 1.0449 1.2584 1.2584 1.4925 1.4925 1.7768 1.7768 2.1700 2.1700 3.3701 3.3701 3.9463 3.9463 4.1168 4.1168 4.3558 4.3558 6.9296 6.9296 7.4091 7.4091 7.8757 7.8757 8.7755 8.7755 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 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3034 ( 15761 PWs) bands (ev): -13.6078 -13.6078 -12.9124 -12.9124 -12.7543 -12.7543 -12.5415 -12.5415 -12.2683 -12.2683 -12.2393 -12.2393 -11.9701 -11.9701 -11.7636 -11.7636 -10.3905 -10.3905 -9.9521 -9.9521 -8.8567 -8.8567 -6.6485 -6.6485 -3.0882 -3.0882 -2.9353 -2.9353 -2.7485 -2.7485 -2.5738 -2.5738 -2.3977 -2.3977 -2.3007 -2.3007 -1.1843 -1.1843 -0.8870 -0.8870 -0.7865 -0.7865 -0.6114 -0.6114 -0.4643 -0.4643 -0.3434 -0.3434 -0.2363 -0.2363 -0.1416 -0.1416 -0.0440 -0.0440 0.1227 0.1227 0.2991 0.2991 0.3709 0.3709 0.4810 0.4810 0.6015 0.6015 0.6638 0.6638 0.7829 0.7829 0.9411 0.9411 0.9903 0.9903 1.0815 1.0815 1.2239 1.2239 1.5002 1.5002 1.7627 1.7627 2.1593 2.1593 3.3959 3.3959 3.9157 3.9157 4.1948 4.1948 4.3293 4.3293 6.9127 6.9127 7.3857 7.3857 7.6889 7.6889 8.9800 8.9800 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.3146 ( 15762 PWs) bands (ev): -13.6083 -13.6083 -12.8960 -12.8960 -12.7817 -12.7817 -12.5288 -12.5288 -12.2676 -12.2676 -12.2383 -12.2383 -11.9728 -11.9728 -11.7637 -11.7637 -10.3951 -10.3951 -9.9471 -9.9471 -8.8567 -8.8567 -6.6478 -6.6478 -3.0982 -3.0982 -2.9462 -2.9462 -2.7257 -2.7257 -2.6024 -2.6024 -2.4413 -2.4413 -2.2121 -2.2121 -1.1960 -1.1960 -0.9423 -0.9423 -0.8280 -0.8280 -0.6724 -0.6724 -0.4314 -0.4314 -0.2847 -0.2847 -0.1649 -0.1649 -0.1063 -0.1063 0.0322 0.0322 0.1805 0.1805 0.2719 0.2719 0.3744 0.3744 0.4311 0.4311 0.5113 0.5113 0.7012 0.7012 0.7811 0.7811 0.8808 0.8808 0.9931 0.9931 1.0408 1.0408 1.2343 1.2343 1.5150 1.5150 1.7568 1.7568 2.1675 2.1675 3.3995 3.3995 3.9404 3.9404 4.1435 4.1435 4.3895 4.3895 6.9155 6.9155 7.3866 7.3866 7.6955 7.6955 9.0470 9.0472 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0520-0.0401 ( 15784 PWs) bands (ev): -13.6264 -13.6264 -12.9532 -12.9532 -12.7265 -12.7265 -12.4683 -12.4683 -12.2560 -12.2560 -12.2008 -12.2008 -12.0112 -12.0112 -11.7915 -11.7915 -10.4816 -10.4816 -9.8819 -9.8819 -8.8578 -8.8578 -6.6879 -6.6879 -3.1041 -3.1041 -2.9044 -2.9044 -2.6958 -2.6958 -2.5432 -2.5432 -2.3503 -2.3503 -2.1963 -2.1963 -1.3675 -1.3675 -0.9022 -0.9022 -0.8458 -0.8458 -0.7215 -0.7215 -0.5890 -0.5890 -0.4095 -0.4095 -0.3045 -0.3045 -0.0225 -0.0225 0.0340 0.0340 0.2546 0.2546 0.3485 0.3485 0.4403 0.4403 0.5459 0.5459 0.6414 0.6414 0.7030 0.7030 0.7604 0.7604 0.8262 0.8262 0.9726 0.9726 1.1041 1.1041 1.2105 1.2105 1.5186 1.5186 1.7819 1.7819 2.2049 2.2049 3.3703 3.3703 3.9178 3.9178 4.1489 4.1489 4.3383 4.3383 6.8687 6.8687 7.5397 7.5397 7.8786 7.8786 8.7377 8.7377 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0520 0.2689 ( 15762 PWs) bands (ev): -13.6059 -13.6059 -12.9562 -12.9562 -12.7023 -12.7023 -12.4945 -12.4945 -12.2836 -12.2836 -12.2599 -12.2599 -12.0062 -12.0062 -11.7486 -11.7486 -10.4654 -10.4654 -9.8745 -9.8745 -8.8492 -8.8492 -6.6452 -6.6452 -3.0906 -3.0906 -2.8778 -2.8778 -2.7612 -2.7612 -2.5596 -2.5596 -2.4066 -2.4066 -2.3062 -2.3062 -1.4604 -1.4604 -0.9836 -0.9836 -0.8615 -0.8615 -0.6000 -0.6000 -0.5294 -0.5294 -0.3463 -0.3463 -0.2241 -0.2241 -0.0007 -0.0007 0.1286 0.1286 0.3054 0.3054 0.3605 0.3605 0.4296 0.4296 0.4987 0.4987 0.5523 0.5523 0.6870 0.6870 0.7792 0.7792 0.8193 0.8193 1.0142 1.0142 1.1182 1.1182 1.2350 1.2350 1.4729 1.4729 1.7024 1.7024 2.1680 2.1680 3.4784 3.4784 3.9460 3.9460 4.2150 4.2150 4.3405 4.3405 6.7735 6.7735 7.4000 7.4000 7.6706 7.6706 8.7832 8.7832 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0520-0.3491 ( 15800 PWs) bands (ev): -13.6093 -13.6093 -12.9317 -12.9317 -12.7259 -12.7259 -12.4886 -12.4886 -12.2799 -12.2799 -12.2514 -12.2514 -12.0302 -12.0302 -11.7505 -11.7505 -10.4553 -10.4553 -9.8664 -9.8664 -8.8472 -8.8472 -6.6677 -6.6677 -3.1213 -3.1213 -2.8432 -2.8432 -2.7751 -2.7751 -2.6929 -2.6929 -2.3582 -2.3582 -2.1424 -2.1424 -1.4474 -1.4474 -1.0008 -1.0008 -0.7748 -0.7748 -0.6698 -0.6698 -0.4542 -0.4542 -0.3761 -0.3761 -0.1195 -0.1195 -0.0781 -0.0781 0.1365 0.1365 0.2630 0.2630 0.3080 0.3080 0.4102 0.4102 0.4676 0.4676 0.5254 0.5254 0.6741 0.6741 0.7248 0.7248 0.8341 0.8341 1.0095 1.0095 1.0768 1.0768 1.2111 1.2111 1.5016 1.5016 1.7544 1.7544 2.1514 2.1514 3.6057 3.6057 3.9503 3.9503 4.1779 4.1779 4.3382 4.3382 6.8183 6.8183 7.4418 7.4418 7.6805 7.6805 8.8494 8.8494 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 0.0000 0.0000 0.0000 0.0000 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 0.2812-0.0457 ( 15779 PWs) bands (ev): -13.6061 -13.6061 -12.9204 -12.9204 -12.7641 -12.7641 -12.5177 -12.5177 -12.2550 -12.2550 -12.1997 -12.1997 -11.9917 -11.9917 -11.7925 -11.7925 -10.4237 -10.4237 -9.9757 -9.9757 -8.8225 -8.8225 -6.6599 -6.6599 -3.0678 -3.0678 -2.9009 -2.9009 -2.6880 -2.6880 -2.5689 -2.5689 -2.3556 -2.3556 -2.1476 -2.1476 -1.1618 -1.1618 -0.8968 -0.8968 -0.8000 -0.8000 -0.7288 -0.7288 -0.5380 -0.5380 -0.4384 -0.4384 -0.3696 -0.3696 -0.0968 -0.0968 0.0860 0.0860 0.1467 0.1467 0.2168 0.2168 0.3956 0.3956 0.4765 0.4765 0.5656 0.5656 0.6959 0.6959 0.7495 0.7495 0.8502 0.8502 0.9503 0.9503 1.1296 1.1296 1.3575 1.3575 1.4871 1.4871 1.8075 1.8075 1.9568 1.9568 3.4131 3.4131 3.9266 3.9266 4.1151 4.1151 4.3238 4.3238 7.0292 7.0292 7.5756 7.5756 7.9299 7.9299 8.9802 8.9802 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 0.0000 0.0000 0.0000 0.0000 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 0.2812 0.2633 ( 15746 PWs) bands (ev): -13.5868 -13.5868 -12.9082 -12.9082 -12.7620 -12.7620 -12.5335 -12.5335 -12.2819 -12.2819 -12.2568 -12.2568 -11.9939 -11.9939 -11.7461 -11.7461 -10.4137 -10.4137 -9.9639 -9.9639 -8.8137 -8.8137 -6.6133 -6.6133 -3.0609 -3.0609 -2.8965 -2.8965 -2.7599 -2.7599 -2.5831 -2.5831 -2.4399 -2.4399 -2.1676 -2.1676 -1.3129 -1.3129 -1.0285 -1.0285 -0.7056 -0.7056 -0.5712 -0.5712 -0.5140 -0.5140 -0.4611 -0.4611 -0.2133 -0.2133 0.0093 0.0093 0.0798 0.0798 0.1622 0.1622 0.2618 0.2618 0.3264 0.3264 0.3778 0.3778 0.5081 0.5081 0.6731 0.6731 0.7901 0.7901 0.8348 0.8348 0.9616 0.9616 1.1705 1.1705 1.3504 1.3504 1.4816 1.4816 1.8103 1.8103 1.9506 1.9506 3.4810 3.4810 3.9274 3.9274 4.1268 4.1268 4.3942 4.3942 6.9653 6.9653 7.4912 7.4912 7.6697 7.6697 8.9274 8.9274 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 0.0000 0.0000 0.0000 0.0000 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 0.2812-0.3547 ( 15775 PWs) bands (ev): -13.5898 -13.5898 -12.8919 -12.8919 -12.7664 -12.7664 -12.5362 -12.5362 -12.2776 -12.2776 -12.2512 -12.2512 -12.0182 -12.0182 -11.7485 -11.7485 -10.4111 -10.4111 -9.9469 -9.9469 -8.8113 -8.8113 -6.6378 -6.6378 -3.1464 -3.1464 -2.8405 -2.8405 -2.7321 -2.7321 -2.6608 -2.6608 -2.4346 -2.4346 -2.0122 -2.0122 -1.2569 -1.2569 -0.9823 -0.9823 -0.8019 -0.8019 -0.5713 -0.5713 -0.5018 -0.5018 -0.3630 -0.3630 -0.2791 -0.2791 -0.1648 -0.1648 0.0468 0.0468 0.1633 0.1633 0.2620 0.2620 0.3204 0.3204 0.4720 0.4720 0.5779 0.5779 0.6520 0.6520 0.7287 0.7287 0.8513 0.8513 0.9628 0.9628 1.1556 1.1556 1.2888 1.2888 1.5016 1.5016 1.7953 1.7953 1.9521 1.9521 3.5735 3.5735 3.9021 3.9021 4.1849 4.1849 4.3259 4.3259 6.9838 6.9838 7.5208 7.5208 7.7442 7.7442 8.8871 8.8871 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3853-0.0345 ( 15781 PWs) bands (ev): -13.6044 -13.6044 -12.8850 -12.8850 -12.8189 -12.8189 -12.5010 -12.5010 -12.2551 -12.2551 -12.1992 -12.1992 -11.9923 -11.9923 -11.7919 -11.7919 -10.4674 -10.4674 -9.8976 -9.8976 -8.8600 -8.8600 -6.6564 -6.6564 -3.0670 -3.0670 -2.9591 -2.9591 -2.6857 -2.6857 -2.4783 -2.4783 -2.3497 -2.3497 -2.2289 -2.2289 -1.1719 -1.1719 -0.9759 -0.9759 -0.8058 -0.8058 -0.5903 -0.5903 -0.5391 -0.5391 -0.3719 -0.3719 -0.2689 -0.2689 -0.0600 -0.0600 0.0286 0.0286 0.1456 0.1456 0.2768 0.2768 0.2943 0.2943 0.3964 0.3964 0.6428 0.6428 0.7176 0.7176 0.7875 0.7875 0.8288 0.8288 0.9199 0.9199 1.0633 1.0633 1.1696 1.1696 1.4884 1.4884 1.7920 1.7920 2.0952 2.0952 3.4108 3.4108 3.9159 3.9159 4.2089 4.2089 4.3117 4.3117 6.9846 6.9846 7.5059 7.5059 7.9254 7.9254 9.0414 9.0414 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3853 0.2745 ( 15746 PWs) bands (ev): -13.5861 -13.5861 -12.8882 -12.8882 -12.7803 -12.7803 -12.5382 -12.5382 -12.2843 -12.2843 -12.2628 -12.2628 -11.9858 -11.9858 -11.7446 -11.7446 -10.4600 -10.4600 -9.8798 -9.8798 -8.8534 -8.8534 -6.6135 -6.6135 -3.0725 -3.0725 -2.8289 -2.8289 -2.7339 -2.7339 -2.6101 -2.6101 -2.5367 -2.5367 -2.2116 -2.2116 -1.1342 -1.1342 -1.0243 -1.0243 -0.8051 -0.8051 -0.6010 -0.6010 -0.4455 -0.4455 -0.3912 -0.3912 -0.2440 -0.2440 -0.0496 -0.0496 0.0367 0.0367 0.1217 0.1217 0.2788 0.2788 0.3458 0.3458 0.4174 0.4174 0.5335 0.5335 0.7020 0.7020 0.8069 0.8069 0.8994 0.8994 1.0130 1.0130 1.1227 1.1227 1.1635 1.1635 1.4955 1.4955 1.7045 1.7045 2.0668 2.0668 3.5119 3.5119 3.9228 3.9228 4.1935 4.1935 4.3476 4.3476 6.9312 6.9312 7.4669 7.4669 7.6654 7.6654 9.0841 9.0841 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3853-0.3436 ( 15761 PWs) bands (ev): -13.5884 -13.5884 -12.8716 -12.8716 -12.7923 -12.7923 -12.5317 -12.5317 -12.2829 -12.2829 -12.2541 -12.2541 -12.0137 -12.0137 -11.7461 -11.7461 -10.4488 -10.4488 -9.8743 -9.8743 -8.8493 -8.8493 -6.6346 -6.6346 -3.1226 -3.1226 -2.8572 -2.8572 -2.7435 -2.7435 -2.6882 -2.6882 -2.4145 -2.4145 -2.0773 -2.0773 -1.1581 -1.1581 -0.9918 -0.9918 -0.7985 -0.7985 -0.5342 -0.5342 -0.4624 -0.4624 -0.4374 -0.4374 -0.2383 -0.2383 -0.0608 -0.0608 0.0338 0.0338 0.0917 0.0917 0.2450 0.2450 0.3186 0.3186 0.4435 0.4435 0.5665 0.5665 0.6765 0.6765 0.7736 0.7736 0.8375 0.8375 1.0346 1.0346 1.0963 1.0963 1.1785 1.1785 1.4654 1.4654 1.7082 1.7082 2.0604 2.0604 3.5900 3.5900 3.9578 3.9578 4.1772 4.1772 4.3527 4.3527 6.9660 6.9660 7.4626 7.4626 7.6788 7.6788 9.1019 9.1019 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 0.0000 0.0000 0.0000 0.0000 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 2.7117 ev ! total energy = -387.66622522 Ry Harris-Foulkes estimate = -387.66622520 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.15073305 Ry hartree contribution = 63.96722791 Ry xc contribution = -141.80480109 Ry ewald contribution = -247.67791898 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SbI3xBrCl3x2.save init_run : 2.50s CPU 2.66s WALL ( 1 calls) electrons : 146.63s CPU 148.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.86s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 122.03s CPU 123.28s WALL ( 20 calls) sum_band : 20.48s CPU 20.68s WALL ( 20 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.16s CPU 0.17s WALL ( 20 calls) newd : 3.83s CPU 3.87s WALL ( 20 calls) mix_rho : 0.16s CPU 0.16s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.42s WALL ( 574 calls) cegterg : 115.50s CPU 116.53s WALL ( 280 calls) Called by sum_band: sum_band:bec : 3.33s CPU 3.31s WALL ( 280 calls) addusdens : 2.54s CPU 2.55s WALL ( 20 calls) Called by *egterg: h_psi : 73.07s CPU 74.04s WALL ( 1207 calls) s_psi : 9.29s CPU 9.25s WALL ( 1207 calls) g_psi : 0.14s CPU 0.13s WALL ( 913 calls) cdiaghg : 21.95s CPU 21.87s WALL ( 1179 calls) cegterg:over : 4.79s CPU 4.82s WALL ( 913 calls) cegterg:upda : 3.41s CPU 3.48s WALL ( 913 calls) cegterg:last : 1.32s CPU 1.32s WALL ( 280 calls) cdiaghg:chol : 1.05s CPU 0.98s WALL ( 1179 calls) cdiaghg:inve : 0.71s CPU 0.67s WALL ( 1179 calls) cdiaghg:para : 1.40s CPU 1.36s WALL ( 2358 calls) Called by h_psi: h_psi:vloc : 58.32s CPU 59.20s WALL ( 1207 calls) h_psi:vnl : 14.54s CPU 14.63s WALL ( 1207 calls) add_vuspsi : 7.73s CPU 7.74s WALL ( 1207 calls) General routines calbec : 9.31s CPU 9.45s WALL ( 1487 calls) fft : 0.46s CPU 0.44s WALL ( 614 calls) ffts : 0.06s CPU 0.06s WALL ( 160 calls) fftw : 66.13s CPU 67.21s WALL ( 347996 calls) interpolate : 0.18s CPU 0.18s WALL ( 160 calls) Parallel routines fft_scatter : 41.43s CPU 42.16s WALL ( 348770 calls) PWSCF : 2m35.79s CPU 2m40.64s WALL This run was terminated on: 4:17:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=