Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 6:53 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 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 46 35 9 2234 1473 207 Max 47 36 10 2241 1500 214 Sum 3357 2565 693 161059 106751 15137 bravais-lattice index = 14 lattice parameter (alat) = 13.2791 a.u. unit-cell volume = 2533.6468 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 13.279105 celldm(2)= 1.003273 celldm(3)= 1.098904 celldm(4)= 0.028445 celldm(5)= 0.124814 celldm(6)= 0.146428 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.146908 0.992459 0.000000 ) a(3) = ( 0.137158 0.011296 1.090252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.148024 -0.124271 ) b(2) = ( 0.000000 1.007598 -0.010440 ) b(3) = ( 0.000000 0.000000 0.917219 ) PseudoPot. # 1 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 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 0.3057396), wk = 0.0740741 k( 3) = ( 0.0000000 0.3358661 -0.0034800), wk = 0.0740741 k( 4) = ( 0.0000000 0.3358661 0.3022596), wk = 0.0740741 k( 5) = ( 0.0000000 0.3358661 -0.3092195), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0493413 -0.0414235), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0493413 0.2643161), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0493413 -0.3471631), wk = 0.0740741 k( 9) = ( 0.3333333 0.2865248 -0.0449035), wk = 0.0740741 k( 10) = ( 0.3333333 0.2865248 0.2608361), wk = 0.0740741 k( 11) = ( 0.3333333 0.2865248 -0.3506430), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3852074 -0.0379436), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3852074 0.2677960), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3852074 -0.3436831), 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: 161059 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 106751 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 382, 98) NL pseudopotentials 1.19 Mb ( 191, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2235) G-vector shells 0.02 Mb ( 2200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 382, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.22 Mb ( 408, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.99912, renormalised to 82.00000 Starting wfc are 96 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.1 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 1.1 total cpu time spent up to now is 20.8 secs total energy = -396.99496938 Ry Harris-Foulkes estimate = -397.45301441 Ry estimated scf accuracy < 0.63328929 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 3.3 total cpu time spent up to now is 29.1 secs total energy = -397.11302570 Ry Harris-Foulkes estimate = -397.39693477 Ry estimated scf accuracy < 0.54407762 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs total energy = -397.23716395 Ry Harris-Foulkes estimate = -397.25525069 Ry estimated scf accuracy < 0.03445984 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 7.4 total cpu time spent up to now is 46.1 secs total energy = -397.24610804 Ry Harris-Foulkes estimate = -397.24979724 Ry estimated scf accuracy < 0.00779114 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 5.6 total cpu time spent up to now is 54.5 secs total energy = -397.24771039 Ry Harris-Foulkes estimate = -397.24808374 Ry estimated scf accuracy < 0.00074575 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 5.7 total cpu time spent up to now is 63.2 secs total energy = -397.24791307 Ry Harris-Foulkes estimate = -397.24794939 Ry estimated scf accuracy < 0.00009799 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -397.24794359 Ry Harris-Foulkes estimate = -397.24793969 Ry estimated scf accuracy < 0.00000912 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.1 secs total energy = -397.24795899 Ry Harris-Foulkes estimate = -397.24795059 Ry estimated scf accuracy < 0.00000573 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.0 secs total energy = -397.24789373 Ry Harris-Foulkes estimate = -397.24796173 Ry estimated scf accuracy < 0.00000617 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.9 secs total energy = -397.24791546 Ry Harris-Foulkes estimate = -397.24792713 Ry estimated scf accuracy < 0.00000131 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 99.9 secs total energy = -397.24792722 Ry Harris-Foulkes estimate = -397.24792476 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 2.3 total cpu time spent up to now is 106.8 secs total energy = -397.24792487 Ry Harris-Foulkes estimate = -397.24792775 Ry estimated scf accuracy < 0.00000059 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 114.5 secs total energy = -397.24792114 Ry Harris-Foulkes estimate = -397.24792578 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 123.1 secs total energy = -397.24792296 Ry Harris-Foulkes estimate = -397.24792374 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 131.2 secs total energy = -397.24792394 Ry Harris-Foulkes estimate = -397.24792372 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 2.2 total cpu time spent up to now is 138.2 secs total energy = -397.24792362 Ry Harris-Foulkes estimate = -397.24792398 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 146.1 secs total energy = -397.24792327 Ry Harris-Foulkes estimate = -397.24792378 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 154.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13355 PWs) bands (ev): -13.7056 -13.7056 -13.2299 -13.2299 -13.0667 -13.0667 -12.4928 -12.4928 -12.2379 -12.2379 -12.2149 -12.2149 -12.0333 -12.0333 -11.7493 -11.7493 -10.3297 -10.3297 -9.9819 -9.9819 -8.7914 -8.7914 -6.6944 -6.6944 -3.3174 -3.3174 -2.8397 -2.8397 -2.7929 -2.7929 -2.6400 -2.6400 -2.4884 -2.4884 -2.1297 -2.1297 -1.6920 -1.6920 -1.0436 -1.0436 -0.8801 -0.8801 -0.7277 -0.7277 -0.5184 -0.5184 -0.4600 -0.4600 -0.1815 -0.1815 -0.1806 -0.1806 -0.1034 -0.1034 0.0492 0.0492 0.2994 0.2994 0.3989 0.3989 0.5707 0.5707 0.6497 0.6497 0.6786 0.6786 0.7229 0.7229 0.8529 0.8529 0.8538 0.8538 1.0208 1.0208 1.3163 1.3163 1.3775 1.3775 1.9131 1.9131 2.0789 2.0789 3.4215 3.4215 3.9764 3.9764 4.1772 4.1772 4.4491 4.4491 6.8352 6.8352 7.5992 7.5992 7.9166 7.9166 8.3535 8.3535 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 0.3057 ( 13350 PWs) bands (ev): -13.6604 -13.6604 -13.2935 -13.2935 -13.0456 -13.0456 -12.5102 -12.5102 -12.2715 -12.2715 -12.2222 -12.2222 -12.0141 -12.0141 -11.7227 -11.7227 -10.3224 -10.3224 -9.9828 -9.9828 -8.7822 -8.7822 -6.6535 -6.6535 -3.2064 -3.2064 -3.0220 -3.0220 -2.8057 -2.8057 -2.6320 -2.6320 -2.4968 -2.4968 -2.3190 -2.3190 -1.5777 -1.5777 -1.0187 -1.0187 -0.8779 -0.8779 -0.7898 -0.7898 -0.5717 -0.5717 -0.4540 -0.4540 -0.1979 -0.1979 -0.1476 -0.1476 -0.0380 -0.0380 0.2525 0.2525 0.3698 0.3698 0.4537 0.4537 0.4937 0.4937 0.5126 0.5126 0.6069 0.6069 0.6531 0.6531 0.8976 0.8976 0.9512 0.9512 1.1624 1.1624 1.2555 1.2555 1.3570 1.3570 1.8838 1.8838 2.0347 2.0347 3.4560 3.4560 3.9675 3.9675 4.1281 4.1281 4.5283 4.5283 6.8018 6.8018 7.5243 7.5243 7.8276 7.8276 8.7892 8.7892 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 0.3359-0.0035 ( 13343 PWs) bands (ev): -13.6689 -13.6689 -13.2233 -13.2233 -13.0923 -13.0923 -12.5453 -12.5453 -12.2385 -12.2385 -12.2155 -12.2155 -12.0153 -12.0153 -11.7498 -11.7498 -10.3646 -10.3646 -9.9149 -9.9149 -8.8279 -8.8279 -6.6566 -6.6566 -3.3149 -3.3149 -2.9428 -2.9428 -2.7448 -2.7448 -2.5970 -2.5970 -2.4399 -2.4399 -2.1865 -2.1865 -1.3188 -1.3188 -0.9895 -0.9895 -0.9327 -0.9327 -0.8117 -0.8117 -0.5269 -0.5269 -0.4173 -0.4173 -0.2543 -0.2543 -0.1783 -0.1783 -0.0332 -0.0332 0.0689 0.0689 0.2284 0.2284 0.2680 0.2680 0.4179 0.4179 0.5714 0.5714 0.6603 0.6603 0.7153 0.7153 0.7935 0.7935 0.9620 0.9620 1.0877 1.0877 1.1788 1.1788 1.4298 1.4298 1.6660 1.6660 2.0926 2.0926 3.4911 3.4911 3.9750 3.9750 4.2088 4.2088 4.4731 4.4731 6.9506 6.9506 7.5248 7.5248 7.9534 7.9534 8.9707 8.9707 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 0.3359 0.3023 ( 13357 PWs) bands (ev): -13.6302 -13.6302 -13.2525 -13.2525 -13.0982 -13.0982 -12.5658 -12.5658 -12.2701 -12.2701 -12.2237 -12.2237 -11.9968 -11.9968 -11.7211 -11.7211 -10.3628 -10.3628 -9.9092 -9.9092 -8.8219 -8.8219 -6.6112 -6.6112 -3.1832 -3.1832 -3.0327 -3.0327 -2.7742 -2.7742 -2.6183 -2.6183 -2.5112 -2.5112 -2.3926 -2.3926 -1.3007 -1.3007 -1.0162 -1.0162 -0.8258 -0.8258 -0.6667 -0.6667 -0.5308 -0.5308 -0.4039 -0.4039 -0.3059 -0.3059 -0.1661 -0.1661 -0.1192 -0.1192 0.0962 0.0962 0.2075 0.2075 0.3010 0.3010 0.4756 0.4756 0.5233 0.5233 0.6141 0.6141 0.6883 0.6883 0.9089 0.9089 1.0054 1.0054 1.0959 1.0959 1.1934 1.1934 1.4397 1.4397 1.6591 1.6591 2.0752 2.0752 3.5063 3.5063 3.9481 3.9481 4.2556 4.2556 4.4437 4.4437 6.9363 6.9363 7.4877 7.4877 7.8360 7.8360 9.1602 9.1602 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 0.3359-0.3092 ( 13361 PWs) bands (ev): -13.6331 -13.6331 -13.2292 -13.2292 -13.1223 -13.1223 -12.5619 -12.5619 -12.2700 -12.2700 -12.2204 -12.2204 -11.9998 -11.9998 -11.7216 -11.7216 -10.3686 -10.3686 -9.9027 -9.9027 -8.8222 -8.8222 -6.6100 -6.6100 -3.2058 -3.2058 -3.0167 -3.0167 -2.7647 -2.7647 -2.6605 -2.6605 -2.5343 -2.5343 -2.3152 -2.3152 -1.3072 -1.3072 -1.0907 -1.0907 -0.8704 -0.8704 -0.6892 -0.6892 -0.4968 -0.4968 -0.3267 -0.3267 -0.2704 -0.2704 -0.1465 -0.1465 -0.0456 -0.0456 0.1065 0.1065 0.2208 0.2208 0.2891 0.2891 0.4477 0.4477 0.5219 0.5219 0.5792 0.5792 0.7115 0.7115 0.8658 0.8658 0.9945 0.9945 1.0523 1.0523 1.1759 1.1759 1.4451 1.4451 1.6490 1.6490 2.0952 2.0952 3.5105 3.5105 3.9684 3.9684 4.2269 4.2269 4.4879 4.4879 6.9442 6.9442 7.5048 7.5048 7.8495 7.8495 9.2298 9.2302 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 = 0.3333-0.0493-0.0414 ( 13346 PWs) bands (ev): -13.6535 -13.6535 -13.2780 -13.2780 -13.0692 -13.0692 -12.5012 -12.5012 -12.2388 -12.2388 -12.2145 -12.2145 -12.0389 -12.0389 -11.7443 -11.7443 -10.4496 -10.4496 -9.8390 -9.8390 -8.8253 -8.8253 -6.6434 -6.6434 -3.2144 -3.2144 -2.9797 -2.9797 -2.7656 -2.7656 -2.6230 -2.6230 -2.4502 -2.4502 -2.2884 -2.2884 -1.4954 -1.4954 -1.0009 -1.0009 -0.8952 -0.8952 -0.7289 -0.7289 -0.6062 -0.6062 -0.4133 -0.4133 -0.3639 -0.3639 -0.0692 -0.0692 -0.0146 -0.0146 0.1526 0.1526 0.3307 0.3307 0.4425 0.4425 0.4892 0.4892 0.5480 0.5480 0.6368 0.6368 0.6832 0.6832 0.8237 0.8237 0.9072 0.9072 1.0092 1.0092 1.1396 1.1396 1.4655 1.4655 1.6825 1.6825 2.1624 2.1624 3.5004 3.5004 3.9307 3.9307 4.2393 4.2393 4.4456 4.4456 6.8055 6.8055 7.6644 7.6644 7.9813 7.9813 8.8959 8.8959 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 = 0.3333-0.0493 0.2643 ( 13355 PWs) bands (ev): -13.6272 -13.6272 -13.2928 -13.2928 -13.0590 -13.0590 -12.5167 -12.5167 -12.2855 -12.2855 -12.2358 -12.2358 -12.0307 -12.0307 -11.7116 -11.7116 -10.4324 -10.4324 -9.8337 -9.8337 -8.8164 -8.8164 -6.6092 -6.6092 -3.1935 -3.1935 -2.9830 -2.9830 -2.7979 -2.7979 -2.6260 -2.6260 -2.5093 -2.5093 -2.3857 -2.3857 -1.5890 -1.5890 -1.0824 -1.0824 -0.9215 -0.9215 -0.6195 -0.6195 -0.5212 -0.5212 -0.3437 -0.3437 -0.2393 -0.2393 -0.0486 -0.0486 0.0458 0.0458 0.1993 0.1993 0.3122 0.3122 0.4032 0.4032 0.4861 0.4861 0.5292 0.5292 0.6041 0.6041 0.6248 0.6248 0.8048 0.8048 0.9566 0.9566 1.0619 1.0619 1.1727 1.1727 1.3900 1.3900 1.5916 1.5916 2.1072 2.1072 3.5931 3.5931 3.9611 3.9611 4.2859 4.2859 4.4545 4.4545 6.7212 6.7212 7.5273 7.5273 7.8438 7.8438 9.0086 9.0086 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 = 0.3333-0.0493-0.3472 ( 13351 PWs) bands (ev): -13.6329 -13.6329 -13.2740 -13.2740 -13.0703 -13.0703 -12.5183 -12.5183 -12.2782 -12.2782 -12.2342 -12.2342 -12.0442 -12.0442 -11.7151 -11.7151 -10.4238 -10.4238 -9.8271 -9.8271 -8.8146 -8.8146 -6.6304 -6.6304 -3.2184 -3.2184 -2.9671 -2.9671 -2.8411 -2.8411 -2.7062 -2.7062 -2.4400 -2.4400 -2.2602 -2.2602 -1.5822 -1.5822 -1.1111 -1.1111 -0.8012 -0.8012 -0.7267 -0.7267 -0.4283 -0.4283 -0.3587 -0.3587 -0.1720 -0.1720 -0.0888 -0.0888 0.0628 0.0628 0.1700 0.1700 0.2699 0.2699 0.3476 0.3476 0.4241 0.4241 0.4979 0.4979 0.5865 0.5865 0.7058 0.7058 0.7808 0.7808 0.8544 0.8544 1.0533 1.0533 1.1518 1.1518 1.4256 1.4256 1.6445 1.6445 2.0955 2.0955 3.7038 3.7038 3.9732 3.9732 4.2536 4.2536 4.4570 4.4570 6.7532 6.7532 7.5725 7.5725 7.8405 7.8405 9.0024 9.0024 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 0.2865-0.0449 ( 13352 PWs) bands (ev): -13.6256 -13.6256 -13.2483 -13.2483 -13.1069 -13.1069 -12.5496 -12.5496 -12.2395 -12.2395 -12.2146 -12.2146 -12.0259 -12.0259 -11.7457 -11.7457 -10.3975 -10.3975 -9.9223 -9.9223 -8.7941 -8.7941 -6.6099 -6.6099 -3.1671 -3.1671 -2.9925 -2.9925 -2.7480 -2.7480 -2.5990 -2.5990 -2.4583 -2.4583 -2.2327 -2.2327 -1.2931 -1.2931 -0.9820 -0.9820 -0.8657 -0.8657 -0.8157 -0.8157 -0.5612 -0.5612 -0.5175 -0.5175 -0.3859 -0.3859 -0.2096 -0.2096 0.0289 0.0289 0.0733 0.0733 0.2489 0.2489 0.3122 0.3122 0.4407 0.4407 0.5190 0.5190 0.6074 0.6074 0.7242 0.7242 0.8469 0.8469 0.9229 0.9229 1.0815 1.0815 1.2306 1.2306 1.4228 1.4228 1.6742 1.6742 1.9693 1.9693 3.5587 3.5587 3.9539 3.9539 4.2135 4.2135 4.4289 4.4289 7.0333 7.0333 7.7023 7.7023 8.0420 8.0420 9.1487 9.1487 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 0.2865 0.2608 ( 13304 PWs) bands (ev): -13.6028 -13.6028 -13.2465 -13.2465 -13.1115 -13.1115 -12.5619 -12.5619 -12.2839 -12.2839 -12.2329 -12.2329 -12.0250 -12.0250 -11.7115 -11.7115 -10.3865 -10.3865 -9.9132 -9.9132 -8.7846 -8.7846 -6.5704 -6.5704 -3.1516 -3.1516 -3.0269 -3.0269 -2.7830 -2.7830 -2.6041 -2.6041 -2.5406 -2.5406 -2.2395 -2.2395 -1.4323 -1.4323 -1.1443 -1.1443 -0.7642 -0.7642 -0.5968 -0.5968 -0.5528 -0.5528 -0.5019 -0.5019 -0.2524 -0.2524 -0.1408 -0.1408 -0.0418 -0.0418 0.1566 0.1566 0.2196 0.2196 0.3009 0.3009 0.3674 0.3674 0.4134 0.4134 0.6424 0.6424 0.6758 0.6758 0.8037 0.8037 0.9863 0.9863 1.1150 1.1150 1.2403 1.2403 1.4132 1.4132 1.6954 1.6954 1.9387 1.9387 3.6006 3.6006 3.9740 3.9740 4.2080 4.2080 4.4909 4.4909 6.9842 6.9842 7.6019 7.6019 7.8461 7.8461 9.0934 9.0934 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 0.2865-0.3506 ( 13341 PWs) bands (ev): -13.6075 -13.6075 -13.2338 -13.2338 -13.1152 -13.1152 -12.5628 -12.5628 -12.2758 -12.2758 -12.2343 -12.2343 -12.0396 -12.0396 -11.7153 -11.7153 -10.3864 -10.3864 -9.8966 -9.8966 -8.7820 -8.7820 -6.5943 -6.5943 -3.2459 -3.2459 -2.9150 -2.9150 -2.8175 -2.8175 -2.6919 -2.6919 -2.4915 -2.4915 -2.1183 -2.1183 -1.3859 -1.3859 -1.0856 -1.0856 -0.8336 -0.8336 -0.6090 -0.6090 -0.5198 -0.5198 -0.4684 -0.4684 -0.3806 -0.3806 -0.2250 -0.2250 0.0178 0.0178 0.1453 0.1453 0.2182 0.2182 0.3227 0.3227 0.3679 0.3679 0.5051 0.5051 0.5497 0.5497 0.6711 0.6711 0.8170 0.8170 0.9340 0.9340 1.1045 1.1045 1.2291 1.2291 1.4292 1.4292 1.6837 1.6837 1.9584 1.9584 3.6793 3.6793 3.9349 3.9349 4.2518 4.2518 4.4476 4.4476 6.9907 6.9907 7.6593 7.6593 7.9054 7.9054 9.0418 9.0418 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 = 0.3333-0.3852-0.0379 ( 13348 PWs) bands (ev): -13.6237 -13.6237 -13.2153 -13.2153 -13.1487 -13.1487 -12.5443 -12.5443 -12.2419 -12.2419 -12.2152 -12.2152 -12.0223 -12.0223 -11.7451 -11.7451 -10.4351 -10.4351 -9.8535 -9.8535 -8.8286 -8.8286 -6.6052 -6.6052 -3.1519 -3.1519 -3.0661 -3.0661 -2.7375 -2.7375 -2.5280 -2.5280 -2.4391 -2.4391 -2.3202 -2.3202 -1.3221 -1.3221 -1.0625 -1.0625 -0.8478 -0.8478 -0.6349 -0.6349 -0.5543 -0.5543 -0.4228 -0.4228 -0.3679 -0.3679 -0.1545 -0.1545 -0.0573 -0.0573 0.0647 0.0647 0.1783 0.1783 0.3357 0.3357 0.4290 0.4290 0.5206 0.5206 0.6827 0.6827 0.7145 0.7145 0.7953 0.7953 0.9065 0.9065 1.0300 1.0300 1.1065 1.1065 1.4599 1.4599 1.6319 1.6319 2.0686 2.0686 3.5626 3.5626 3.9440 3.9440 4.2866 4.2866 4.4312 4.4312 7.0045 7.0045 7.6127 7.6127 8.0144 8.0144 9.1694 9.1695 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 = 0.3333-0.3852 0.2678 ( 13345 PWs) bands (ev): -13.6023 -13.6023 -13.2286 -13.2286 -13.1298 -13.1298 -12.5625 -12.5625 -12.2847 -12.2847 -12.2447 -12.2447 -12.0143 -12.0143 -11.7097 -11.7097 -10.4285 -10.4285 -9.8365 -9.8365 -8.8208 -8.8208 -6.5704 -6.5704 -3.1702 -3.1702 -2.9156 -2.9156 -2.8059 -2.8059 -2.6542 -2.6542 -2.6134 -2.6134 -2.2851 -2.2851 -1.2843 -1.2843 -1.1144 -1.1144 -0.8136 -0.8136 -0.6374 -0.6374 -0.4921 -0.4921 -0.4364 -0.4364 -0.3427 -0.3427 -0.1701 -0.1701 0.0112 0.0112 0.0730 0.0730 0.2324 0.2324 0.3030 0.3030 0.3872 0.3872 0.4477 0.4477 0.6172 0.6172 0.7176 0.7176 0.8527 0.8527 0.9973 0.9973 1.0726 1.0726 1.1538 1.1538 1.4583 1.4583 1.5730 1.5730 2.0342 2.0342 3.6361 3.6361 3.9418 3.9418 4.2657 4.2657 4.4576 4.4576 6.9701 6.9701 7.5894 7.5894 7.8259 7.8259 9.2425 9.2425 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 = 0.3333-0.3852-0.3437 ( 13317 PWs) bands (ev): -13.6050 -13.6050 -13.2207 -13.2207 -13.1322 -13.1322 -12.5620 -12.5620 -12.2794 -12.2794 -12.2416 -12.2416 -12.0313 -12.0313 -11.7129 -11.7129 -10.4182 -10.4182 -9.8326 -9.8326 -8.8176 -8.8176 -6.5901 -6.5901 -3.2194 -3.2194 -2.9735 -2.9735 -2.8000 -2.8000 -2.6868 -2.6868 -2.4762 -2.4762 -2.2077 -2.2077 -1.3084 -1.3084 -1.1084 -1.1084 -0.7782 -0.7782 -0.5910 -0.5910 -0.5120 -0.5120 -0.4797 -0.4797 -0.3266 -0.3266 -0.1279 -0.1279 -0.0197 -0.0197 0.0228 0.0228 0.1811 0.1811 0.2990 0.2990 0.3835 0.3835 0.5303 0.5303 0.6129 0.6129 0.6540 0.6540 0.7942 0.7942 0.9969 0.9969 1.0652 1.0652 1.1694 1.1694 1.4286 1.4286 1.5858 1.5858 2.0287 2.0287 3.6991 3.6991 3.9687 3.9687 4.2646 4.2646 4.4628 4.4628 6.9922 6.9922 7.5776 7.5776 7.8197 7.8197 9.2195 9.2195 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 2.8002 ev ! total energy = -397.24792367 Ry Harris-Foulkes estimate = -397.24792362 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.84233397 Ry hartree contribution = 65.75874667 Ry xc contribution = -146.08711016 Ry ewald contribution = -252.07722621 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SbI3Cl8.save init_run : 2.95s CPU 3.06s WALL ( 1 calls) electrons : 146.15s CPU 147.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.38s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 122.13s CPU 123.08s WALL ( 19 calls) sum_band : 20.00s CPU 20.19s WALL ( 19 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.16s CPU 0.16s WALL ( 19 calls) newd : 3.81s CPU 3.82s WALL ( 19 calls) mix_rho : 0.13s CPU 0.14s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.34s WALL ( 546 calls) cegterg : 116.06s CPU 116.91s WALL ( 266 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.69s WALL ( 266 calls) addusdens : 2.21s CPU 2.20s WALL ( 19 calls) Called by *egterg: h_psi : 71.74s CPU 72.51s WALL ( 1168 calls) s_psi : 8.37s CPU 8.31s WALL ( 1168 calls) g_psi : 0.10s CPU 0.10s WALL ( 888 calls) cdiaghg : 26.69s CPU 26.60s WALL ( 1140 calls) cegterg:over : 4.56s CPU 4.58s WALL ( 888 calls) cegterg:upda : 3.00s CPU 3.04s WALL ( 888 calls) cegterg:last : 1.12s CPU 1.14s WALL ( 266 calls) cdiaghg:chol : 1.06s CPU 1.05s WALL ( 1140 calls) cdiaghg:inve : 0.85s CPU 0.76s WALL ( 1140 calls) cdiaghg:para : 1.69s CPU 1.75s WALL ( 2280 calls) Called by h_psi: h_psi:vloc : 56.75s CPU 57.60s WALL ( 1168 calls) h_psi:vnl : 14.81s CPU 14.75s WALL ( 1168 calls) add_vuspsi : 7.82s CPU 7.89s WALL ( 1168 calls) General routines calbec : 9.49s CPU 9.35s WALL ( 1434 calls) fft : 0.48s CPU 0.47s WALL ( 583 calls) ffts : 0.05s CPU 0.06s WALL ( 152 calls) fftw : 64.49s CPU 65.39s WALL ( 332556 calls) interpolate : 0.18s CPU 0.20s WALL ( 152 calls) Parallel routines fft_scatter : 45.08s CPU 45.48s WALL ( 333291 calls) PWSCF : 2m35.91s CPU 2m39.71s WALL This run was terminated on: 10: 9:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=