Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 6:15 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 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 33 27 7 2045 1534 221 Max 34 28 8 2057 1561 233 Sum 2411 1997 555 147629 111427 16327 bravais-lattice index = 14 lattice parameter (alat) = 15.8506 a.u. unit-cell volume = 2643.8106 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 15.850644 celldm(2)= 0.544124 celldm(3)= 1.252843 celldm(4)= 0.227161 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 0.544124 0.000000 ) a(3) = ( 0.000000 0.284597 1.220091 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.837818 -0.428688 ) b(3) = ( 0.000000 0.000000 0.819611 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2732038), wk = 0.0444444 k( 3) = ( 0.0000000 0.3675635 -0.0857376), wk = 0.0444444 k( 4) = ( 0.0000000 0.3675635 0.1874662), wk = 0.0444444 k( 5) = ( 0.0000000 0.3675635 -0.3589414), wk = 0.0444444 k( 6) = ( 0.0000000 0.7351271 -0.1714752), wk = 0.0444444 k( 7) = ( 0.0000000 0.7351271 0.1017285), wk = 0.0444444 k( 8) = ( 0.0000000 0.7351271 -0.4446790), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.2732038), wk = 0.0444444 k( 11) = ( 0.3333333 0.3675635 -0.0857376), wk = 0.0444444 k( 12) = ( 0.3333333 0.3675635 0.1874662), wk = 0.0444444 k( 13) = ( 0.3333333 0.3675635 -0.3589414), wk = 0.0444444 k( 14) = ( 0.3333333 0.7351271 -0.1714752), wk = 0.0444444 k( 15) = ( 0.3333333 0.7351271 0.1017285), wk = 0.0444444 k( 16) = ( 0.3333333 0.7351271 -0.4446790), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.2732038), wk = 0.0444444 k( 18) = ( 0.3333333 -0.3675635 0.0857376), wk = 0.0444444 k( 19) = ( 0.3333333 -0.3675635 -0.1874662), wk = 0.0444444 k( 20) = ( 0.3333333 -0.3675635 0.3589414), wk = 0.0444444 k( 21) = ( 0.3333333 -0.7351271 0.1714752), wk = 0.0444444 k( 22) = ( 0.3333333 -0.7351271 -0.1017285), wk = 0.0444444 k( 23) = ( 0.3333333 -0.7351271 0.4446790), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 147629 G-vectors FFT dimensions: ( 75, 45, 96) Smooth grid: 111427 G-vectors FFT dimensions: ( 72, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 400, 68) NL pseudopotentials 0.90 Mb ( 200, 296) Each V/rho on FFT grid 0.10 Mb ( 6750) Each G-vector array 0.02 Mb ( 2048) G-vector shells 0.02 Mb ( 2005) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 400, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.61 Mb ( 296, 2, 68) Arrays for rho mixing 0.82 Mb ( 6750, 8) Initial potential from superposition of free atoms starting charge 55.99736, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 64.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.5 secs total energy = -192.99858836 Ry Harris-Foulkes estimate = -193.56326400 Ry estimated scf accuracy < 1.19178724 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs total energy = -193.12538892 Ry Harris-Foulkes estimate = -193.18317436 Ry estimated scf accuracy < 0.09387593 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 6.0 total cpu time spent up to now is 39.9 secs total energy = -193.14852669 Ry Harris-Foulkes estimate = -193.16451016 Ry estimated scf accuracy < 0.02962102 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49.5 secs total energy = -193.15554142 Ry Harris-Foulkes estimate = -193.15615675 Ry estimated scf accuracy < 0.00129017 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 7.7 total cpu time spent up to now is 63.2 secs total energy = -193.15592309 Ry Harris-Foulkes estimate = -193.15594397 Ry estimated scf accuracy < 0.00008012 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs total energy = -193.15594174 Ry Harris-Foulkes estimate = -193.15594088 Ry estimated scf accuracy < 0.00000201 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 2.8 total cpu time spent up to now is 82.1 secs total energy = -193.15594231 Ry Harris-Foulkes estimate = -193.15594243 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.8 secs total energy = -193.15594241 Ry Harris-Foulkes estimate = -193.15594246 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 98.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13965 PWs) bands (ev): -11.4528 -11.4528 -11.3022 -11.3022 -11.2444 -11.2444 -11.2209 -11.2209 -7.6409 -7.6409 -7.6120 -7.6120 -7.4234 -7.4234 -7.3820 -7.3820 -3.5508 -3.5508 -3.4121 -3.4121 -2.8932 -2.8932 -2.8386 -2.8386 -2.8296 -2.8296 -2.6156 -2.6156 -2.6014 -2.6014 -2.3177 -2.3177 -2.1360 -2.1360 -2.0866 -2.0866 -1.9593 -1.9593 -1.9414 -1.9414 -0.6018 -0.6018 -0.5878 -0.5878 -0.4629 -0.4629 -0.3247 -0.3247 0.1143 0.1143 0.1158 0.1158 0.1891 0.1891 0.2170 0.2170 4.4277 4.4277 5.0339 5.0339 5.0468 5.0468 5.4022 5.4022 5.4209 5.4209 6.0643 6.0643 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 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 0.2732 ( 13935 PWs) bands (ev): -11.4235 -11.4235 -11.3540 -11.3540 -11.2252 -11.2252 -11.2192 -11.2192 -7.5935 -7.5935 -7.5506 -7.5506 -7.4857 -7.4857 -7.4343 -7.4343 -3.4394 -3.4394 -3.3275 -3.3275 -3.0744 -3.0744 -2.9991 -2.9991 -2.7673 -2.7673 -2.6987 -2.6987 -2.4381 -2.4381 -2.3156 -2.3156 -2.2089 -2.2089 -2.1036 -2.1036 -1.9387 -1.9387 -1.8751 -1.8751 -0.6324 -0.6324 -0.5744 -0.5744 -0.4189 -0.4189 -0.3209 -0.3209 0.0991 0.0991 0.1403 0.1403 0.1798 0.1798 0.2071 0.2071 4.5197 4.5197 4.8462 4.8462 5.0612 5.0612 5.1773 5.1773 5.6090 5.6090 5.9726 5.9726 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 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 0.3676-0.0857 ( 13943 PWs) bands (ev): -11.3882 -11.3882 -11.2895 -11.2895 -11.1986 -11.1986 -11.1956 -11.1956 -7.5659 -7.5659 -7.5302 -7.5302 -7.4414 -7.4414 -7.3816 -7.3816 -3.5277 -3.5277 -3.3605 -3.3605 -3.0374 -3.0374 -3.0121 -3.0121 -2.8937 -2.8937 -2.8573 -2.8573 -2.6334 -2.6334 -2.5233 -2.5233 -2.2003 -2.2003 -2.1280 -2.1280 -1.9846 -1.9846 -1.9157 -1.9157 -0.7141 -0.7141 -0.6548 -0.6548 -0.4873 -0.4873 -0.3881 -0.3881 -0.1393 -0.1393 -0.0074 -0.0074 0.0631 0.0631 0.1353 0.1353 4.5042 4.5042 4.7193 4.7193 4.9852 4.9852 5.1626 5.1626 5.9751 5.9751 6.0455 6.0455 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 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 0.3676 0.1875 ( 13917 PWs) bands (ev): -11.3911 -11.3911 -11.2772 -11.2772 -11.2157 -11.2157 -11.1881 -11.1881 -7.5731 -7.5731 -7.5530 -7.5530 -7.4365 -7.4365 -7.3521 -7.3521 -3.4941 -3.4941 -3.3012 -3.3012 -3.1749 -3.1749 -3.1065 -3.1065 -2.8902 -2.8902 -2.7524 -2.7524 -2.7248 -2.7248 -2.3722 -2.3722 -2.2161 -2.2161 -2.0939 -2.0939 -2.0085 -2.0085 -1.9345 -1.9345 -0.7324 -0.7324 -0.6338 -0.6338 -0.5310 -0.5310 -0.4131 -0.4131 -0.1275 -0.1275 -0.0146 -0.0146 0.1130 0.1130 0.1480 0.1480 4.3516 4.3516 4.9045 4.9045 4.9522 4.9522 5.3489 5.3489 5.9995 5.9995 6.2034 6.2035 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 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 0.3676-0.3589 ( 13931 PWs) bands (ev): -11.3485 -11.3485 -11.3388 -11.3388 -11.2023 -11.2023 -11.1834 -11.1834 -7.5173 -7.5173 -7.5019 -7.5019 -7.4757 -7.4757 -7.4249 -7.4249 -3.4001 -3.4001 -3.3476 -3.3476 -3.1652 -3.1652 -3.0412 -3.0412 -2.9464 -2.9464 -2.8118 -2.8118 -2.7041 -2.7041 -2.4394 -2.4394 -2.2775 -2.2775 -2.0710 -2.0710 -2.0018 -2.0018 -1.8878 -1.8878 -0.6809 -0.6809 -0.6514 -0.6514 -0.5513 -0.5513 -0.3558 -0.3558 -0.0865 -0.0865 -0.0672 -0.0672 0.0674 0.0674 0.1762 0.1762 4.3860 4.3860 4.8186 4.8186 4.8811 4.8811 5.3635 5.3635 6.0393 6.0393 6.1449 6.1449 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 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 0.7351-0.1715 ( 13932 PWs) bands (ev): -11.2593 -11.2593 -11.2583 -11.2583 -11.1732 -11.1732 -11.1316 -11.1316 -7.5163 -7.5163 -7.4262 -7.4262 -7.3927 -7.3927 -7.3468 -7.3468 -3.7312 -3.7312 -3.4384 -3.4384 -3.3087 -3.3087 -3.2090 -3.2090 -2.9627 -2.9627 -2.8900 -2.8900 -2.7615 -2.7615 -2.5772 -2.5772 -2.3674 -2.3674 -2.1596 -2.1596 -2.0575 -2.0575 -1.8979 -1.8979 -0.9277 -0.9277 -0.8956 -0.8956 -0.7309 -0.7309 -0.4428 -0.4428 -0.3622 -0.3622 -0.1695 -0.1695 -0.0907 -0.0907 0.1791 0.1791 4.3656 4.3656 4.7107 4.7107 4.7980 4.7980 5.2853 5.2853 5.3172 5.3172 5.9446 5.9446 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 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 0.7351 0.1017 ( 13906 PWs) bands (ev): -11.2821 -11.2821 -11.2347 -11.2347 -11.1538 -11.1538 -11.1518 -11.1518 -7.4866 -7.4866 -7.4646 -7.4646 -7.4106 -7.4106 -7.3212 -7.3212 -3.6678 -3.6678 -3.4873 -3.4873 -3.2566 -3.2566 -3.1594 -3.1594 -3.1123 -3.1123 -3.0044 -3.0044 -2.6936 -2.6936 -2.5728 -2.5728 -2.2282 -2.2282 -2.1986 -2.1986 -1.9970 -1.9970 -1.9689 -1.9689 -0.9417 -0.9417 -0.9005 -0.9005 -0.6019 -0.6019 -0.4927 -0.4927 -0.3797 -0.3797 -0.2403 -0.2403 -0.0213 -0.0213 0.0887 0.0887 4.4824 4.4824 4.5712 4.5712 4.8882 4.8882 4.9800 4.9800 5.7092 5.7092 6.0912 6.0912 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 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 0.7351-0.4447 ( 13896 PWs) bands (ev): -11.2801 -11.2801 -11.2265 -11.2265 -11.1824 -11.1824 -11.1336 -11.1336 -7.5305 -7.5305 -7.4252 -7.4252 -7.3875 -7.3875 -7.3370 -7.3370 -3.6453 -3.6453 -3.5160 -3.5160 -3.2826 -3.2826 -3.1912 -3.1912 -3.0585 -3.0585 -2.9943 -2.9943 -2.7222 -2.7222 -2.4874 -2.4874 -2.3317 -2.3317 -2.1818 -2.1818 -2.0330 -2.0330 -1.9128 -1.9128 -0.9326 -0.9326 -0.8731 -0.8731 -0.6995 -0.6995 -0.4639 -0.4639 -0.3590 -0.3590 -0.2595 -0.2595 -0.0317 -0.0317 0.1567 0.1567 4.3412 4.3412 4.7499 4.7499 4.8166 4.8166 5.2910 5.2910 5.5704 5.5704 6.0982 6.0983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13944 PWs) bands (ev): -11.3986 -11.3986 -11.2881 -11.2881 -11.2820 -11.2820 -11.2582 -11.2582 -7.6139 -7.6139 -7.6106 -7.6106 -7.4345 -7.4345 -7.4018 -7.4018 -3.3939 -3.3939 -3.3192 -3.3192 -2.9450 -2.9450 -2.9195 -2.9195 -2.7122 -2.7122 -2.5846 -2.5846 -2.5154 -2.5154 -2.4646 -2.4646 -2.3552 -2.3552 -2.2616 -2.2616 -1.8936 -1.8936 -1.8723 -1.8723 -0.6574 -0.6574 -0.6046 -0.6046 -0.3803 -0.3803 -0.3017 -0.3017 0.0510 0.0510 0.1112 0.1112 0.2119 0.2119 0.2388 0.2388 4.4285 4.4285 4.5540 4.5540 5.2258 5.2258 5.3196 5.3196 5.7237 5.7237 6.0584 6.0584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2732 ( 13942 PWs) bands (ev): -11.3752 -11.3752 -11.3224 -11.3224 -11.2731 -11.2731 -11.2579 -11.2579 -7.5740 -7.5740 -7.5602 -7.5602 -7.4775 -7.4775 -7.4497 -7.4497 -3.3966 -3.3966 -3.3012 -3.3012 -3.0142 -3.0142 -2.9073 -2.9073 -2.7170 -2.7170 -2.6406 -2.6406 -2.4584 -2.4584 -2.3973 -2.3973 -2.3329 -2.3329 -2.2266 -2.2266 -1.9523 -1.9523 -1.8916 -1.8916 -0.6397 -0.6397 -0.5282 -0.5282 -0.4258 -0.4258 -0.3451 -0.3451 0.0561 0.0561 0.1395 0.1395 0.1734 0.1734 0.2119 0.2119 4.5231 4.5231 4.6899 4.6899 5.2010 5.2010 5.3276 5.3276 5.7901 5.7901 5.9600 5.9600 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 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 0.3676-0.0857 ( 13932 PWs) bands (ev): -11.3429 -11.3429 -11.2665 -11.2665 -11.2476 -11.2476 -11.2194 -11.2194 -7.5477 -7.5477 -7.5376 -7.5376 -7.4368 -7.4368 -7.4028 -7.4028 -3.4384 -3.4384 -3.3269 -3.3269 -3.0569 -3.0569 -2.9362 -2.9362 -2.8651 -2.8651 -2.8116 -2.8116 -2.6159 -2.6159 -2.5206 -2.5206 -2.3147 -2.3147 -2.2650 -2.2650 -2.0078 -2.0078 -1.9372 -1.9372 -0.7261 -0.7261 -0.6004 -0.6004 -0.5473 -0.5473 -0.4023 -0.4023 -0.1312 -0.1312 -0.0255 -0.0255 0.0412 0.0412 0.1478 0.1478 4.4753 4.4753 4.6536 4.6536 5.0977 5.0977 5.2434 5.2434 5.9789 5.9789 6.1234 6.1234 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 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 0.3676 0.1875 ( 13923 PWs) bands (ev): -11.3436 -11.3436 -11.2607 -11.2607 -11.2452 -11.2452 -11.2270 -11.2270 -7.5698 -7.5698 -7.5559 -7.5559 -7.4183 -7.4183 -7.3766 -7.3766 -3.4128 -3.4128 -3.3037 -3.3037 -3.1259 -3.1259 -2.9730 -2.9730 -2.9062 -2.9062 -2.6976 -2.6976 -2.6572 -2.6572 -2.4755 -2.4755 -2.4177 -2.4177 -2.2378 -2.2378 -1.9626 -1.9626 -1.9332 -1.9332 -0.7487 -0.7487 -0.6360 -0.6360 -0.5154 -0.5154 -0.4066 -0.4066 -0.1273 -0.1273 -0.0369 -0.0369 0.0771 0.0771 0.1775 0.1775 4.4557 4.4557 4.5401 4.5401 5.1710 5.1710 5.2309 5.2309 6.0209 6.0209 6.2021 6.2021 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 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 0.3676-0.3589 ( 13922 PWs) bands (ev): -11.3140 -11.3140 -11.3001 -11.3001 -11.2407 -11.2407 -11.2227 -11.2227 -7.5300 -7.5300 -7.5115 -7.5115 -7.4554 -7.4554 -7.4255 -7.4255 -3.4020 -3.4020 -3.3432 -3.3432 -3.0661 -3.0661 -2.9673 -2.9673 -2.9111 -2.9111 -2.7316 -2.7316 -2.6334 -2.6334 -2.5114 -2.5114 -2.3882 -2.3882 -2.2271 -2.2271 -1.9813 -1.9813 -1.9563 -1.9563 -0.6903 -0.6903 -0.6501 -0.6501 -0.5243 -0.5243 -0.4162 -0.4162 -0.0988 -0.0988 -0.0573 -0.0573 0.0653 0.0653 0.1724 0.1724 4.4804 4.4804 4.5630 4.5630 5.0700 5.0700 5.2833 5.2833 6.1173 6.1174 6.2406 6.2406 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 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 0.7351-0.1715 ( 13936 PWs) bands (ev): -11.2420 -11.2420 -11.2269 -11.2269 -11.1932 -11.1932 -11.1614 -11.1614 -7.5129 -7.5129 -7.4582 -7.4582 -7.3870 -7.3870 -7.3404 -7.3404 -3.6429 -3.6429 -3.4377 -3.4377 -3.3127 -3.3127 -3.1903 -3.1903 -2.8947 -2.8947 -2.8358 -2.8358 -2.7283 -2.7283 -2.5711 -2.5711 -2.4421 -2.4421 -2.2542 -2.2542 -2.0754 -2.0754 -2.0086 -2.0086 -0.8997 -0.8997 -0.7840 -0.7840 -0.6941 -0.6941 -0.5211 -0.5211 -0.3194 -0.3194 -0.2444 -0.2444 -0.0886 -0.0886 0.0820 0.0820 4.2828 4.2828 4.4583 4.4583 4.9308 4.9308 5.1100 5.1100 5.6871 5.6871 5.9807 5.9807 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 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 0.7351 0.1017 ( 13937 PWs) bands (ev): -11.2523 -11.2523 -11.2174 -11.2174 -11.1833 -11.1833 -11.1704 -11.1704 -7.4883 -7.4883 -7.4807 -7.4807 -7.3865 -7.3865 -7.3449 -7.3449 -3.5899 -3.5899 -3.4640 -3.4640 -3.3007 -3.3007 -3.2136 -3.2136 -2.9434 -2.9434 -2.8610 -2.8610 -2.7044 -2.7044 -2.6147 -2.6147 -2.3222 -2.3222 -2.2674 -2.2674 -2.0644 -2.0644 -2.0232 -2.0232 -0.9039 -0.9039 -0.7854 -0.7854 -0.6646 -0.6646 -0.5171 -0.5171 -0.3680 -0.3680 -0.2583 -0.2583 -0.0812 -0.0812 0.0424 0.0424 4.4541 4.4541 4.5084 4.5084 5.0724 5.0724 5.1211 5.1211 5.7387 5.7387 5.9003 5.9004 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 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 0.7351-0.4447 ( 13941 PWs) bands (ev): -11.2476 -11.2476 -11.2162 -11.2162 -11.1922 -11.1922 -11.1675 -11.1675 -7.5212 -7.5212 -7.4702 -7.4702 -7.3669 -7.3669 -7.3388 -7.3388 -3.5834 -3.5834 -3.4812 -3.4812 -3.2898 -3.2898 -3.2039 -3.2039 -2.9640 -2.9640 -2.8299 -2.8299 -2.7518 -2.7518 -2.5309 -2.5309 -2.4495 -2.4495 -2.2467 -2.2467 -2.0646 -2.0646 -2.0029 -2.0029 -0.9034 -0.9034 -0.7826 -0.7826 -0.6866 -0.6866 -0.5270 -0.5270 -0.3493 -0.3493 -0.2201 -0.2201 -0.0932 -0.0932 0.0960 0.0960 4.3239 4.3239 4.4503 4.4503 5.0012 5.0012 5.1228 5.1228 5.6710 5.6710 6.1298 6.1300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2732 ( 13942 PWs) bands (ev): -11.3752 -11.3752 -11.3224 -11.3224 -11.2731 -11.2731 -11.2579 -11.2579 -7.5740 -7.5740 -7.5602 -7.5602 -7.4774 -7.4774 -7.4498 -7.4498 -3.3966 -3.3966 -3.3011 -3.3011 -3.0141 -3.0141 -2.9074 -2.9074 -2.7171 -2.7171 -2.6406 -2.6406 -2.4584 -2.4584 -2.3973 -2.3973 -2.3329 -2.3329 -2.2266 -2.2266 -1.9523 -1.9523 -1.8915 -1.8915 -0.6397 -0.6397 -0.5282 -0.5282 -0.4258 -0.4258 -0.3451 -0.3451 0.0561 0.0561 0.1395 0.1395 0.1734 0.1734 0.2119 0.2119 4.5231 4.5231 4.6899 4.6899 5.2010 5.2010 5.3276 5.3276 5.7901 5.7901 5.9600 5.9600 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 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 = 0.3333-0.3676 0.0857 ( 13932 PWs) bands (ev): -11.3429 -11.3429 -11.2665 -11.2665 -11.2476 -11.2476 -11.2194 -11.2194 -7.5477 -7.5477 -7.5376 -7.5376 -7.4368 -7.4368 -7.4028 -7.4028 -3.4384 -3.4384 -3.3269 -3.3269 -3.0569 -3.0569 -2.9363 -2.9363 -2.8651 -2.8651 -2.8116 -2.8116 -2.6159 -2.6159 -2.5206 -2.5206 -2.3147 -2.3147 -2.2650 -2.2650 -2.0078 -2.0078 -1.9372 -1.9372 -0.7261 -0.7261 -0.6004 -0.6004 -0.5473 -0.5473 -0.4024 -0.4024 -0.1312 -0.1312 -0.0255 -0.0255 0.0412 0.0412 0.1478 0.1478 4.4753 4.4753 4.6536 4.6536 5.0977 5.0977 5.2434 5.2434 5.9789 5.9789 6.1234 6.1234 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 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 = 0.3333-0.3676-0.1875 ( 13923 PWs) bands (ev): -11.3436 -11.3436 -11.2607 -11.2607 -11.2452 -11.2452 -11.2270 -11.2270 -7.5698 -7.5698 -7.5559 -7.5559 -7.4183 -7.4183 -7.3766 -7.3766 -3.4128 -3.4128 -3.3036 -3.3036 -3.1259 -3.1259 -2.9730 -2.9730 -2.9062 -2.9062 -2.6976 -2.6976 -2.6572 -2.6572 -2.4755 -2.4755 -2.4177 -2.4177 -2.2378 -2.2378 -1.9625 -1.9625 -1.9332 -1.9332 -0.7488 -0.7488 -0.6359 -0.6359 -0.5154 -0.5154 -0.4067 -0.4067 -0.1273 -0.1273 -0.0369 -0.0369 0.0771 0.0771 0.1774 0.1774 4.4557 4.4557 4.5401 4.5401 5.1710 5.1710 5.2309 5.2309 6.0209 6.0209 6.2020 6.2020 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 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 = 0.3333-0.3676 0.3589 ( 13922 PWs) bands (ev): -11.3140 -11.3140 -11.3002 -11.3002 -11.2408 -11.2408 -11.2227 -11.2227 -7.5300 -7.5300 -7.5115 -7.5115 -7.4553 -7.4553 -7.4255 -7.4255 -3.4019 -3.4019 -3.3433 -3.3433 -3.0660 -3.0660 -2.9673 -2.9673 -2.9111 -2.9111 -2.7316 -2.7316 -2.6334 -2.6334 -2.5115 -2.5115 -2.3882 -2.3882 -2.2271 -2.2271 -1.9813 -1.9813 -1.9563 -1.9563 -0.6903 -0.6903 -0.6500 -0.6500 -0.5243 -0.5243 -0.4162 -0.4162 -0.0987 -0.0987 -0.0573 -0.0573 0.0653 0.0653 0.1724 0.1724 4.4804 4.4804 4.5630 4.5630 5.0700 5.0700 5.2833 5.2833 6.1174 6.1174 6.2406 6.2406 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 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 = 0.3333-0.7351 0.1715 ( 13936 PWs) bands (ev): -11.2420 -11.2420 -11.2269 -11.2269 -11.1932 -11.1932 -11.1614 -11.1614 -7.5129 -7.5129 -7.4582 -7.4582 -7.3870 -7.3870 -7.3404 -7.3404 -3.6429 -3.6429 -3.4377 -3.4377 -3.3127 -3.3127 -3.1903 -3.1903 -2.8947 -2.8947 -2.8358 -2.8358 -2.7283 -2.7283 -2.5711 -2.5711 -2.4421 -2.4421 -2.2543 -2.2543 -2.0754 -2.0754 -2.0086 -2.0086 -0.8997 -0.8997 -0.7840 -0.7840 -0.6941 -0.6941 -0.5211 -0.5211 -0.3194 -0.3194 -0.2444 -0.2444 -0.0885 -0.0885 0.0820 0.0820 4.2828 4.2828 4.4583 4.4583 4.9308 4.9308 5.1100 5.1100 5.6871 5.6871 5.9807 5.9807 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 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 = 0.3333-0.7351-0.1017 ( 13937 PWs) bands (ev): -11.2523 -11.2523 -11.2174 -11.2174 -11.1833 -11.1833 -11.1703 -11.1703 -7.4883 -7.4883 -7.4807 -7.4807 -7.3864 -7.3864 -7.3450 -7.3450 -3.5899 -3.5899 -3.4640 -3.4640 -3.3008 -3.3008 -3.2135 -3.2135 -2.9434 -2.9434 -2.8611 -2.8611 -2.7045 -2.7045 -2.6146 -2.6146 -2.3222 -2.3222 -2.2674 -2.2674 -2.0643 -2.0643 -2.0233 -2.0233 -0.9040 -0.9040 -0.7853 -0.7853 -0.6646 -0.6646 -0.5171 -0.5171 -0.3680 -0.3680 -0.2583 -0.2583 -0.0811 -0.0811 0.0424 0.0424 4.4541 4.4541 4.5084 4.5084 5.0724 5.0724 5.1211 5.1211 5.7387 5.7387 5.9003 5.9003 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 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 = 0.3333-0.7351 0.4447 ( 13941 PWs) bands (ev): -11.2476 -11.2476 -11.2162 -11.2162 -11.1923 -11.1923 -11.1675 -11.1675 -7.5212 -7.5212 -7.4702 -7.4702 -7.3668 -7.3668 -7.3388 -7.3388 -3.5834 -3.5834 -3.4812 -3.4812 -3.2897 -3.2897 -3.2039 -3.2039 -2.9641 -2.9641 -2.8298 -2.8298 -2.7518 -2.7518 -2.5309 -2.5309 -2.4495 -2.4495 -2.2467 -2.2467 -2.0646 -2.0646 -2.0029 -2.0029 -0.9034 -0.9034 -0.7826 -0.7826 -0.6866 -0.6866 -0.5270 -0.5270 -0.3493 -0.3493 -0.2201 -0.2201 -0.0932 -0.0932 0.0960 0.0960 4.3238 4.3238 4.4503 4.4503 5.0012 5.0012 5.1227 5.1228 5.6710 5.6710 6.1297 6.1297 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 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 1.8309 ev ! total energy = -193.15594244 Ry Harris-Foulkes estimate = -193.15594244 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.20626046 Ry hartree contribution = 24.06646507 Ry xc contribution = -96.69326747 Ry ewald contribution = -108.32287959 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiH3I.save init_run : 3.62s CPU 3.76s WALL ( 1 calls) electrons : 89.76s CPU 92.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 76.80s CPU 77.53s WALL ( 9 calls) sum_band : 11.62s CPU 11.72s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.29s CPU 1.30s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 437 calls) cegterg : 73.70s CPU 74.30s WALL ( 207 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.86s WALL ( 207 calls) addusdens : 0.63s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 50.70s CPU 51.31s WALL ( 936 calls) s_psi : 2.91s CPU 2.92s WALL ( 936 calls) g_psi : 0.09s CPU 0.06s WALL ( 706 calls) cdiaghg : 16.44s CPU 16.49s WALL ( 913 calls) cegterg:over : 2.60s CPU 2.60s WALL ( 706 calls) cegterg:upda : 1.68s CPU 1.72s WALL ( 706 calls) cegterg:last : 0.55s CPU 0.58s WALL ( 207 calls) cdiaghg:chol : 0.63s CPU 0.65s WALL ( 913 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 913 calls) cdiaghg:para : 1.02s CPU 1.01s WALL ( 1826 calls) Called by h_psi: h_psi:vloc : 44.42s CPU 45.08s WALL ( 936 calls) h_psi:vnl : 6.18s CPU 6.15s WALL ( 936 calls) add_vuspsi : 3.22s CPU 3.16s WALL ( 936 calls) General routines calbec : 4.02s CPU 4.00s WALL ( 1143 calls) fft : 0.20s CPU 0.19s WALL ( 294 calls) ffts : 0.04s CPU 0.04s WALL ( 76 calls) fftw : 50.49s CPU 51.19s WALL ( 190672 calls) interpolate : 0.10s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 33.29s CPU 33.50s WALL ( 191042 calls) PWSCF : 1m40.52s CPU 1m45.32s WALL This run was terminated on: 23: 8: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=