Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:10:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 38 38 10 1209 1209 178 Max 39 39 11 1213 1213 184 Sum 2741 2741 767 87179 87179 13027 bravais-lattice index = 14 lattice parameter (alat) = 16.0164 a.u. unit-cell volume = 2208.2455 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 16.016416 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.644801 celldm(5)= 0.644801 celldm(6)= 0.644801 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.644801 0.764350 0.000000 ) a(3) = ( 0.644801 0.299643 0.703168 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.843594 -0.557511 ) b(2) = ( 0.000000 1.308301 -0.557511 ) b(3) = ( 0.000000 0.000000 1.422136 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Si 4.00 28.08550 Si( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3555339), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7110679), wk = 0.0156250 k( 4) = ( 0.0000000 0.3270752 -0.1393778), wk = 0.0312500 k( 5) = ( 0.0000000 0.3270752 0.2161561), wk = 0.0312500 k( 6) = ( 0.0000000 0.3270752 -0.8504456), wk = 0.0312500 k( 7) = ( 0.0000000 0.3270752 -0.4949117), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6541505 0.2787556), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6541505 0.6342895), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6541505 -0.4323123), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2108986 -0.1393778), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2108986 0.2161561), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2108986 -0.8504456), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2108986 -0.4949117), wk = 0.0312500 k( 15) = ( 0.2500000 0.1161767 -0.2787556), wk = 0.0312500 k( 16) = ( 0.2500000 0.1161767 0.0767784), wk = 0.0312500 k( 17) = ( 0.2500000 0.1161767 -0.9898234), wk = 0.0312500 k( 18) = ( 0.2500000 0.1161767 -0.6342895), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8650490 0.1393778), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8650490 0.4949117), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8650490 -0.5716901), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8650490 -0.2161561), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5379738 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5379738 0.3555339), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5379738 -0.7110679), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5379738 -0.3555339), wk = 0.0312500 k( 27) = ( -0.5000000 0.4217971 0.2787556), wk = 0.0156250 k( 28) = ( -0.5000000 0.4217971 0.6342895), wk = 0.0312500 k( 29) = ( -0.5000000 0.4217971 -0.4323123), wk = 0.0156250 k( 30) = ( -0.5000000 0.7488724 0.1393778), wk = 0.0312500 k( 31) = ( -0.5000000 0.7488724 0.4949117), wk = 0.0312500 k( 32) = ( -0.5000000 0.7488724 -0.5716901), wk = 0.0312500 k( 33) = ( -0.5000000 0.7488724 -0.2161561), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2323533 0.5575111), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2323533 0.9130451), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2323533 -0.1535567), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 87179 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 320, 60) NL pseudopotentials 0.66 Mb ( 160, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1210) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 320, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.50 Mb ( 272, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 49.99842, renormalised to 50.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.8 total cpu time spent up to now is 25.0 secs total energy = -223.35050487 Ry Harris-Foulkes estimate = -223.37340425 Ry estimated scf accuracy < 0.08081350 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.1 secs total energy = -223.35179017 Ry Harris-Foulkes estimate = -223.36371597 Ry estimated scf accuracy < 0.02006677 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 3.7 total cpu time spent up to now is 45.1 secs total energy = -223.35545450 Ry Harris-Foulkes estimate = -223.36455669 Ry estimated scf accuracy < 0.02169243 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.1 secs total energy = -223.35968766 Ry Harris-Foulkes estimate = -223.35977550 Ry estimated scf accuracy < 0.00024324 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 5.2 total cpu time spent up to now is 66.4 secs total energy = -223.35977304 Ry Harris-Foulkes estimate = -223.35978608 Ry estimated scf accuracy < 0.00002767 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 75.5 secs total energy = -223.35977886 Ry Harris-Foulkes estimate = -223.35977986 Ry estimated scf accuracy < 0.00000250 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs total energy = -223.35977952 Ry Harris-Foulkes estimate = -223.35977953 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.7 total cpu time spent up to now is 94.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10877 PWs) bands (ev): -10.7749 -10.7749 -10.2725 -10.2725 -9.5446 -9.5446 -9.5444 -9.5444 -9.4874 -9.4874 -9.4874 -9.4874 -5.6697 -5.6697 -3.9456 -3.9456 -1.9029 -1.9029 -1.6204 -1.6204 -1.4493 -1.4493 -1.3675 -1.3675 -0.9181 -0.9181 0.3712 0.3712 0.4708 0.4708 0.5885 0.5885 0.7825 0.7825 0.8372 0.8372 0.9892 0.9892 1.0735 1.0735 1.3506 1.3506 1.6662 1.6662 1.7868 1.7868 2.0021 2.0021 2.0146 2.0146 5.0422 5.0422 5.5860 5.5860 5.6162 5.6162 5.6461 5.6461 7.1641 7.1645 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 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 0.3555 ( 10863 PWs) bands (ev): -10.6994 -10.6994 -10.2341 -10.2341 -9.6493 -9.6493 -9.5644 -9.5644 -9.5284 -9.5284 -9.5168 -9.5168 -5.5816 -5.5816 -3.8988 -3.8988 -1.8504 -1.8504 -1.5760 -1.5760 -1.3303 -1.3303 -1.2771 -1.2771 -0.8090 -0.8090 0.2082 0.2082 0.3511 0.3511 0.5149 0.5149 0.7185 0.7185 0.8462 0.8462 0.9347 0.9347 1.2359 1.2359 1.4105 1.4105 1.5072 1.5072 1.6601 1.6601 1.8036 1.8036 1.9296 1.9296 5.1209 5.1209 5.5159 5.5159 5.6086 5.6086 5.9721 5.9721 6.9651 6.9651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7111 ( 10894 PWs) bands (ev): -10.6039 -10.6039 -10.1969 -10.1969 -9.7618 -9.7618 -9.5805 -9.5805 -9.5760 -9.5760 -9.5537 -9.5537 -5.4888 -5.4888 -3.8474 -3.8474 -1.7898 -1.7898 -1.4403 -1.4403 -1.3339 -1.3339 -1.1474 -1.1474 -0.7006 -0.7006 0.0956 0.0956 0.1797 0.1797 0.4303 0.4303 0.4582 0.4582 0.8097 0.8097 1.0116 1.0116 1.1121 1.1121 1.4813 1.4813 1.4845 1.4845 1.7128 1.7128 1.7486 1.7486 2.0013 2.0013 5.0381 5.0381 5.4504 5.4504 5.4577 5.4577 6.0824 6.0824 6.8407 6.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3271-0.1394 ( 10863 PWs) bands (ev): -10.6994 -10.6994 -10.2341 -10.2341 -9.6493 -9.6493 -9.5644 -9.5644 -9.5284 -9.5284 -9.5168 -9.5168 -5.5816 -5.5816 -3.8988 -3.8988 -1.8504 -1.8504 -1.5760 -1.5760 -1.3303 -1.3303 -1.2771 -1.2771 -0.8090 -0.8090 0.2082 0.2082 0.3511 0.3511 0.5149 0.5149 0.7185 0.7185 0.8462 0.8462 0.9347 0.9347 1.2359 1.2359 1.4105 1.4105 1.5072 1.5072 1.6601 1.6601 1.8036 1.8036 1.9296 1.9296 5.1209 5.1209 5.5159 5.5159 5.6086 5.6086 5.9721 5.9721 6.9650 6.9651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3271 0.2162 ( 10868 PWs) bands (ev): -10.6838 -10.6838 -10.2546 -10.2546 -9.6180 -9.6180 -9.5942 -9.5942 -9.5605 -9.5605 -9.4872 -9.4872 -5.5605 -5.5605 -3.9042 -3.9042 -1.8195 -1.8195 -1.5495 -1.5495 -1.3881 -1.3881 -1.2563 -1.2563 -0.8160 -0.8160 0.1991 0.1991 0.3458 0.3458 0.5226 0.5226 0.6627 0.6627 0.8179 0.8179 0.9403 0.9403 1.2084 1.2084 1.3711 1.3711 1.4958 1.4958 1.7159 1.7159 1.8122 1.8122 1.9424 1.9424 5.1488 5.1488 5.4931 5.4931 5.7152 5.7152 5.9516 5.9516 6.9914 6.9914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3271-0.8504 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2194 -10.2194 -9.7112 -9.7112 -9.6382 -9.6382 -9.5980 -9.5980 -9.5264 -9.5264 -5.4607 -5.4607 -3.8447 -3.8447 -1.7787 -1.7787 -1.4457 -1.4457 -1.2838 -1.2838 -1.1748 -1.1748 -0.8220 -0.8220 0.0547 0.0547 0.2080 0.2080 0.4001 0.4001 0.6415 0.6415 0.7011 0.7011 0.9578 0.9578 1.1778 1.1778 1.3012 1.3012 1.5539 1.5539 1.7102 1.7102 1.8658 1.8658 2.0487 2.0487 4.9349 4.9349 5.3236 5.3236 5.6355 5.6355 6.0470 6.0470 6.8627 6.8629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3271-0.4949 ( 10874 PWs) bands (ev): -10.6088 -10.6088 -10.1911 -10.1911 -9.7226 -9.7226 -9.6299 -9.6299 -9.5680 -9.5680 -9.5548 -9.5548 -5.4849 -5.4849 -3.8328 -3.8328 -1.7821 -1.7821 -1.5153 -1.5153 -1.2595 -1.2595 -1.1732 -1.1732 -0.7765 -0.7765 0.0500 0.0500 0.2218 0.2218 0.4081 0.4081 0.5366 0.5366 0.7923 0.7923 1.0206 1.0206 1.2024 1.2024 1.2923 1.2923 1.5903 1.5903 1.7318 1.7318 1.8328 1.8328 2.0264 2.0264 4.9244 4.9244 5.2540 5.2540 5.6095 5.6095 6.0263 6.0263 6.8010 6.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6542 0.2788 ( 10894 PWs) bands (ev): -10.6039 -10.6039 -10.1969 -10.1969 -9.7618 -9.7618 -9.5805 -9.5805 -9.5760 -9.5760 -9.5537 -9.5537 -5.4888 -5.4888 -3.8474 -3.8474 -1.7898 -1.7898 -1.4403 -1.4403 -1.3339 -1.3339 -1.1474 -1.1474 -0.7006 -0.7006 0.0956 0.0956 0.1797 0.1797 0.4303 0.4303 0.4582 0.4582 0.8097 0.8097 1.0116 1.0116 1.1121 1.1121 1.4813 1.4813 1.4845 1.4845 1.7128 1.7128 1.7486 1.7486 2.0013 2.0013 5.0381 5.0381 5.4504 5.4504 5.4577 5.4577 6.0824 6.0824 6.8407 6.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6542 0.6343 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2187 -10.2187 -9.7205 -9.7205 -9.6346 -9.6346 -9.5909 -9.5909 -9.5284 -9.5284 -5.4638 -5.4638 -3.8389 -3.8389 -1.7130 -1.7130 -1.5025 -1.5025 -1.3525 -1.3525 -1.1756 -1.1756 -0.7383 -0.7383 0.0543 0.0543 0.1458 0.1458 0.3305 0.3305 0.6317 0.6317 0.8226 0.8226 1.0167 1.0167 1.1445 1.1445 1.2689 1.2689 1.5638 1.5638 1.7342 1.7342 1.8801 1.8801 2.0072 2.0072 4.9230 4.9230 5.2700 5.2700 5.7989 5.7989 5.9315 5.9315 6.8807 6.8808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6542-0.4323 ( 10890 PWs) bands (ev): -10.5656 -10.5656 -10.2434 -10.2434 -9.7061 -9.7061 -9.6426 -9.6426 -9.6362 -9.6362 -9.4920 -9.4920 -5.4421 -5.4421 -3.8543 -3.8543 -1.6873 -1.6873 -1.4871 -1.4871 -1.3700 -1.3700 -1.1481 -1.1481 -0.7123 -0.7123 -0.0014 -0.0014 0.2897 0.2897 0.3662 0.3662 0.5666 0.5666 0.6462 0.6462 1.0125 1.0125 1.0577 1.0577 1.3065 1.3065 1.4422 1.4422 1.7097 1.7097 1.8647 1.8647 2.1190 2.1190 5.0094 5.0094 5.4289 5.4289 5.7098 5.7098 6.1334 6.1334 6.6315 6.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2109-0.1394 ( 10863 PWs) bands (ev): -10.6994 -10.6994 -10.2341 -10.2341 -9.6493 -9.6493 -9.5644 -9.5644 -9.5284 -9.5284 -9.5168 -9.5168 -5.5816 -5.5816 -3.8988 -3.8988 -1.8504 -1.8504 -1.5760 -1.5760 -1.3303 -1.3303 -1.2771 -1.2771 -0.8090 -0.8090 0.2082 0.2082 0.3511 0.3511 0.5149 0.5149 0.7185 0.7185 0.8462 0.8462 0.9347 0.9347 1.2359 1.2359 1.4105 1.4105 1.5072 1.5072 1.6601 1.6601 1.8036 1.8036 1.9296 1.9296 5.1209 5.1209 5.5159 5.5159 5.6086 5.6086 5.9721 5.9721 6.9651 6.9652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2109 0.2162 ( 10868 PWs) bands (ev): -10.6838 -10.6838 -10.2546 -10.2546 -9.6180 -9.6180 -9.5942 -9.5942 -9.5605 -9.5605 -9.4872 -9.4872 -5.5605 -5.5605 -3.9042 -3.9042 -1.8195 -1.8195 -1.5495 -1.5495 -1.3881 -1.3881 -1.2563 -1.2563 -0.8160 -0.8160 0.1991 0.1991 0.3458 0.3458 0.5226 0.5226 0.6627 0.6627 0.8179 0.8179 0.9403 0.9403 1.2084 1.2084 1.3711 1.3711 1.4958 1.4958 1.7159 1.7159 1.8122 1.8122 1.9424 1.9424 5.1488 5.1488 5.4931 5.4931 5.7152 5.7152 5.9516 5.9516 6.9914 6.9914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2109-0.8504 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2187 -10.2187 -9.7205 -9.7205 -9.6346 -9.6346 -9.5909 -9.5909 -9.5284 -9.5284 -5.4638 -5.4638 -3.8389 -3.8389 -1.7130 -1.7130 -1.5025 -1.5025 -1.3525 -1.3525 -1.1756 -1.1756 -0.7383 -0.7383 0.0543 0.0543 0.1458 0.1458 0.3305 0.3305 0.6317 0.6317 0.8226 0.8226 1.0167 1.0167 1.1445 1.1445 1.2689 1.2689 1.5638 1.5638 1.7342 1.7342 1.8801 1.8801 2.0072 2.0072 4.9230 4.9230 5.2700 5.2700 5.7989 5.7989 5.9315 5.9315 6.8807 6.8807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2109-0.4949 ( 10874 PWs) bands (ev): -10.6088 -10.6088 -10.1911 -10.1911 -9.7225 -9.7225 -9.6299 -9.6299 -9.5680 -9.5680 -9.5548 -9.5548 -5.4849 -5.4849 -3.8328 -3.8328 -1.7821 -1.7821 -1.5153 -1.5153 -1.2595 -1.2595 -1.1732 -1.1732 -0.7765 -0.7765 0.0500 0.0500 0.2218 0.2218 0.4081 0.4081 0.5366 0.5366 0.7923 0.7923 1.0206 1.0206 1.2024 1.2024 1.2923 1.2923 1.5903 1.5903 1.7318 1.7318 1.8328 1.8328 2.0264 2.0264 4.9244 4.9244 5.2540 5.2540 5.6095 5.6095 6.0263 6.0263 6.8011 6.8012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162-0.2788 ( 10868 PWs) bands (ev): -10.6838 -10.6838 -10.2546 -10.2546 -9.6180 -9.6180 -9.5942 -9.5942 -9.5605 -9.5605 -9.4872 -9.4872 -5.5605 -5.5605 -3.9042 -3.9042 -1.8195 -1.8195 -1.5495 -1.5495 -1.3881 -1.3881 -1.2563 -1.2563 -0.8160 -0.8160 0.1991 0.1991 0.3458 0.3458 0.5226 0.5226 0.6627 0.6627 0.8179 0.8179 0.9403 0.9403 1.2084 1.2084 1.3711 1.3711 1.4958 1.4958 1.7159 1.7159 1.8122 1.8122 1.9424 1.9424 5.1488 5.1488 5.4931 5.4931 5.7152 5.7152 5.9516 5.9516 6.9914 6.9914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162 0.0768 ( 10875 PWs) bands (ev): -10.7278 -10.7278 -10.3350 -10.3350 -9.5480 -9.5480 -9.5476 -9.5476 -9.4847 -9.4847 -9.4844 -9.4844 -5.6112 -5.6112 -3.9701 -3.9701 -1.8489 -1.8489 -1.5642 -1.5642 -1.4007 -1.4007 -1.3974 -1.3974 -0.9530 -0.9530 0.2454 0.2454 0.3598 0.3598 0.5417 0.5417 0.7440 0.7440 0.8423 0.8423 1.0374 1.0374 1.0522 1.0522 1.3165 1.3165 1.5476 1.5476 1.9470 1.9470 1.9596 1.9596 2.0376 2.0376 5.0495 5.0495 5.6102 5.6102 5.7137 5.7137 5.7933 5.7933 7.2208 7.2213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162-0.9898 ( 10888 PWs) bands (ev): -10.6408 -10.6408 -10.3101 -10.3101 -9.6579 -9.6579 -9.5737 -9.5737 -9.5154 -9.5154 -9.5106 -9.5106 -5.5186 -5.5186 -3.9266 -3.9266 -1.7821 -1.7821 -1.5039 -1.5039 -1.3448 -1.3448 -1.2772 -1.2772 -0.8724 -0.8724 0.1086 0.1086 0.2920 0.2920 0.5527 0.5527 0.6830 0.6830 0.8440 0.8440 0.9238 0.9238 1.1359 1.1359 1.3179 1.3179 1.4900 1.4900 1.7039 1.7039 1.7811 1.7811 2.0005 2.0005 5.1558 5.1558 5.5981 5.5981 5.7700 5.7700 6.0451 6.0451 7.0659 7.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162-0.6343 ( 10901 PWs) bands (ev): -10.5861 -10.5861 -10.2182 -10.2182 -9.7428 -9.7428 -9.6205 -9.6205 -9.5985 -9.5985 -9.5133 -9.5133 -5.4657 -5.4657 -3.8505 -3.8505 -1.7529 -1.7529 -1.4772 -1.4772 -1.3382 -1.3382 -1.0951 -1.0951 -0.7501 -0.7501 0.0377 0.0377 0.2465 0.2465 0.3790 0.3790 0.5614 0.5614 0.7089 0.7089 0.9394 0.9394 1.1661 1.1661 1.2717 1.2717 1.5541 1.5541 1.6849 1.6849 1.8860 1.8860 2.0250 2.0250 5.0632 5.0632 5.3706 5.3706 5.6048 5.6048 6.0739 6.0739 6.7140 6.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8650 0.1394 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2194 -10.2194 -9.7112 -9.7112 -9.6382 -9.6382 -9.5980 -9.5980 -9.5264 -9.5264 -5.4607 -5.4607 -3.8447 -3.8447 -1.7787 -1.7787 -1.4457 -1.4457 -1.2838 -1.2838 -1.1748 -1.1748 -0.8220 -0.8220 0.0547 0.0547 0.2080 0.2080 0.4001 0.4001 0.6415 0.6415 0.7011 0.7011 0.9578 0.9578 1.1778 1.1778 1.3012 1.3012 1.5539 1.5539 1.7102 1.7102 1.8658 1.8658 2.0487 2.0487 4.9349 4.9349 5.3236 5.3236 5.6355 5.6355 6.0470 6.0470 6.8627 6.8633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8650 0.4949 ( 10888 PWs) bands (ev): -10.6408 -10.6408 -10.3101 -10.3101 -9.6579 -9.6579 -9.5737 -9.5737 -9.5154 -9.5154 -9.5106 -9.5106 -5.5186 -5.5186 -3.9266 -3.9266 -1.7821 -1.7821 -1.5039 -1.5039 -1.3448 -1.3448 -1.2772 -1.2772 -0.8724 -0.8724 0.1086 0.1086 0.2920 0.2920 0.5527 0.5527 0.6830 0.6830 0.8440 0.8440 0.9238 0.9238 1.1359 1.1359 1.3179 1.3179 1.4900 1.4900 1.7039 1.7039 1.7811 1.7811 2.0005 2.0005 5.1558 5.1558 5.5981 5.5981 5.7700 5.7700 6.0451 6.0451 7.0659 7.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8650-0.5717 ( 10879 PWs) bands (ev): -10.6172 -10.6172 -10.3386 -10.3386 -9.6336 -9.6336 -9.5995 -9.5995 -9.5423 -9.5423 -9.4833 -9.4833 -5.4968 -5.4968 -3.9327 -3.9327 -1.7396 -1.7396 -1.4816 -1.4816 -1.3963 -1.3963 -1.2713 -1.2713 -0.8817 -0.8817 0.0908 0.0908 0.3174 0.3174 0.5160 0.5160 0.6805 0.6805 0.8051 0.8051 0.9158 0.9158 1.1109 1.1109 1.3195 1.3195 1.4634 1.4634 1.7080 1.7080 1.7827 1.7827 2.0392 2.0392 5.1848 5.1848 5.6018 5.6018 5.8146 5.8146 6.0927 6.0927 6.9827 6.9827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8650-0.2162 ( 10880 PWs) bands (ev): -10.5629 -10.5629 -10.2497 -10.2497 -9.6934 -9.6934 -9.6811 -9.6811 -9.5760 -9.5760 -9.5231 -9.5231 -5.4393 -5.4393 -3.8510 -3.8510 -1.7197 -1.7197 -1.4571 -1.4571 -1.3340 -1.3340 -1.1585 -1.1585 -0.8136 -0.8136 0.0335 0.0335 0.1472 0.1472 0.4185 0.4185 0.6273 0.6273 0.7470 0.7470 0.9506 0.9506 1.1059 1.1059 1.2742 1.2742 1.5457 1.5457 1.7202 1.7202 1.9027 1.9027 2.0530 2.0530 4.9561 4.9561 5.3249 5.3249 5.7474 5.7474 5.9996 5.9996 6.7877 6.7878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5380 0.0000 ( 10874 PWs) bands (ev): -10.6088 -10.6088 -10.1911 -10.1911 -9.7225 -9.7225 -9.6299 -9.6299 -9.5680 -9.5680 -9.5548 -9.5548 -5.4849 -5.4849 -3.8328 -3.8328 -1.7821 -1.7821 -1.5153 -1.5153 -1.2595 -1.2595 -1.1732 -1.1732 -0.7765 -0.7765 0.0500 0.0500 0.2218 0.2218 0.4081 0.4081 0.5366 0.5366 0.7923 0.7923 1.0206 1.0206 1.2024 1.2024 1.2923 1.2923 1.5903 1.5903 1.7318 1.7318 1.8328 1.8328 2.0264 2.0264 4.9244 4.9244 5.2540 5.2540 5.6095 5.6095 6.0263 6.0263 6.8011 6.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5380 0.3555 ( 10901 PWs) bands (ev): -10.5861 -10.5861 -10.2182 -10.2182 -9.7428 -9.7428 -9.6205 -9.6205 -9.5985 -9.5985 -9.5133 -9.5133 -5.4657 -5.4657 -3.8505 -3.8505 -1.7529 -1.7529 -1.4772 -1.4772 -1.3382 -1.3382 -1.0951 -1.0951 -0.7501 -0.7501 0.0377 0.0377 0.2465 0.2465 0.3790 0.3790 0.5614 0.5614 0.7089 0.7089 0.9394 0.9394 1.1661 1.1661 1.2717 1.2717 1.5541 1.5541 1.6849 1.6849 1.8860 1.8860 2.0250 2.0250 5.0632 5.0632 5.3706 5.3706 5.6048 5.6048 6.0739 6.0739 6.7140 6.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5380-0.7111 ( 10880 PWs) bands (ev): -10.5629 -10.5629 -10.2497 -10.2497 -9.6934 -9.6934 -9.6811 -9.6811 -9.5760 -9.5760 -9.5231 -9.5231 -5.4393 -5.4393 -3.8510 -3.8510 -1.7197 -1.7197 -1.4571 -1.4571 -1.3340 -1.3340 -1.1585 -1.1585 -0.8136 -0.8136 0.0335 0.0335 0.1472 0.1472 0.4185 0.4185 0.6273 0.6273 0.7470 0.7470 0.9506 0.9506 1.1059 1.1059 1.2742 1.2742 1.5457 1.5457 1.7202 1.7202 1.9027 1.9027 2.0530 2.0530 4.9561 4.9561 5.3249 5.3249 5.7474 5.7474 5.9996 5.9996 6.7877 6.7878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5380-0.3555 ( 10901 PWs) bands (ev): -10.5861 -10.5861 -10.2182 -10.2182 -9.7428 -9.7428 -9.6205 -9.6205 -9.5985 -9.5985 -9.5133 -9.5133 -5.4657 -5.4657 -3.8505 -3.8505 -1.7529 -1.7529 -1.4772 -1.4772 -1.3382 -1.3382 -1.0951 -1.0951 -0.7501 -0.7501 0.0377 0.0377 0.2465 0.2465 0.3790 0.3790 0.5614 0.5614 0.7089 0.7089 0.9394 0.9394 1.1661 1.1661 1.2717 1.2717 1.5541 1.5541 1.6849 1.6849 1.8860 1.8860 2.0250 2.0250 5.0632 5.0632 5.3706 5.3706 5.6048 5.6048 6.0739 6.0739 6.7140 6.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4218 0.2788 ( 10894 PWs) bands (ev): -10.6039 -10.6039 -10.1969 -10.1969 -9.7618 -9.7618 -9.5805 -9.5805 -9.5760 -9.5760 -9.5537 -9.5537 -5.4888 -5.4888 -3.8474 -3.8474 -1.7898 -1.7898 -1.4403 -1.4403 -1.3339 -1.3339 -1.1474 -1.1474 -0.7006 -0.7006 0.0956 0.0956 0.1797 0.1797 0.4303 0.4303 0.4582 0.4582 0.8097 0.8097 1.0116 1.0116 1.1121 1.1121 1.4813 1.4813 1.4845 1.4845 1.7128 1.7128 1.7486 1.7486 2.0013 2.0013 5.0381 5.0381 5.4504 5.4504 5.4577 5.4577 6.0824 6.0825 6.8407 6.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4218 0.6343 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2194 -10.2194 -9.7112 -9.7112 -9.6382 -9.6382 -9.5980 -9.5980 -9.5264 -9.5264 -5.4607 -5.4607 -3.8447 -3.8447 -1.7787 -1.7787 -1.4457 -1.4457 -1.2838 -1.2838 -1.1748 -1.1748 -0.8220 -0.8220 0.0547 0.0547 0.2080 0.2080 0.4001 0.4001 0.6415 0.6415 0.7011 0.7011 0.9578 0.9578 1.1778 1.1778 1.3012 1.3012 1.5539 1.5539 1.7102 1.7102 1.8658 1.8658 2.0487 2.0487 4.9349 4.9349 5.3236 5.3236 5.6355 5.6355 6.0470 6.0470 6.8627 6.8627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4218-0.4323 ( 10890 PWs) bands (ev): -10.5656 -10.5656 -10.2434 -10.2434 -9.7061 -9.7061 -9.6426 -9.6426 -9.6362 -9.6362 -9.4920 -9.4920 -5.4421 -5.4421 -3.8543 -3.8543 -1.6873 -1.6873 -1.4871 -1.4871 -1.3700 -1.3700 -1.1481 -1.1481 -0.7123 -0.7123 -0.0014 -0.0014 0.2897 0.2897 0.3662 0.3662 0.5666 0.5666 0.6462 0.6462 1.0125 1.0125 1.0577 1.0577 1.3065 1.3065 1.4422 1.4422 1.7097 1.7097 1.8647 1.8647 2.1190 2.1190 5.0094 5.0094 5.4289 5.4289 5.7098 5.7098 6.1334 6.1334 6.6315 6.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7489 0.1394 ( 10888 PWs) bands (ev): -10.5875 -10.5875 -10.2187 -10.2187 -9.7205 -9.7205 -9.6346 -9.6346 -9.5909 -9.5909 -9.5284 -9.5284 -5.4638 -5.4638 -3.8389 -3.8389 -1.7130 -1.7130 -1.5025 -1.5025 -1.3525 -1.3525 -1.1756 -1.1756 -0.7383 -0.7383 0.0543 0.0543 0.1458 0.1458 0.3305 0.3305 0.6317 0.6317 0.8226 0.8226 1.0167 1.0167 1.1445 1.1445 1.2689 1.2689 1.5638 1.5638 1.7342 1.7342 1.8801 1.8801 2.0072 2.0072 4.9230 4.9230 5.2700 5.2700 5.7989 5.7989 5.9315 5.9315 6.8807 6.8807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7489 0.4949 ( 10888 PWs) bands (ev): -10.6408 -10.6408 -10.3101 -10.3101 -9.6579 -9.6579 -9.5737 -9.5737 -9.5154 -9.5154 -9.5106 -9.5106 -5.5186 -5.5186 -3.9266 -3.9266 -1.7821 -1.7821 -1.5039 -1.5039 -1.3448 -1.3448 -1.2772 -1.2772 -0.8724 -0.8724 0.1086 0.1086 0.2920 0.2920 0.5527 0.5527 0.6830 0.6830 0.8440 0.8440 0.9238 0.9238 1.1359 1.1359 1.3179 1.3179 1.4900 1.4900 1.7039 1.7039 1.7811 1.7811 2.0005 2.0005 5.1558 5.1558 5.5981 5.5981 5.7700 5.7700 6.0451 6.0451 7.0659 7.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7489-0.5717 ( 10879 PWs) bands (ev): -10.6172 -10.6172 -10.3386 -10.3386 -9.6336 -9.6336 -9.5995 -9.5995 -9.5423 -9.5423 -9.4833 -9.4833 -5.4968 -5.4968 -3.9327 -3.9327 -1.7396 -1.7396 -1.4816 -1.4816 -1.3963 -1.3963 -1.2713 -1.2713 -0.8817 -0.8817 0.0908 0.0908 0.3174 0.3174 0.5160 0.5160 0.6805 0.6805 0.8051 0.8051 0.9158 0.9158 1.1109 1.1109 1.3195 1.3195 1.4634 1.4634 1.7080 1.7080 1.7827 1.7827 2.0392 2.0392 5.1848 5.1848 5.6018 5.6018 5.8146 5.8146 6.0927 6.0927 6.9827 6.9828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7489-0.2162 ( 10880 PWs) bands (ev): -10.5629 -10.5629 -10.2497 -10.2497 -9.6934 -9.6934 -9.6811 -9.6811 -9.5760 -9.5760 -9.5231 -9.5231 -5.4393 -5.4393 -3.8510 -3.8510 -1.7197 -1.7197 -1.4571 -1.4571 -1.3340 -1.3340 -1.1585 -1.1585 -0.8136 -0.8136 0.0335 0.0335 0.1472 0.1472 0.4185 0.4185 0.6273 0.6273 0.7470 0.7470 0.9506 0.9506 1.1059 1.1059 1.2742 1.2742 1.5457 1.5457 1.7202 1.7202 1.9027 1.9027 2.0530 2.0530 4.9561 4.9561 5.3249 5.3249 5.7474 5.7474 5.9996 5.9996 6.7877 6.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2324 0.5575 ( 10890 PWs) bands (ev): -10.5656 -10.5656 -10.2434 -10.2434 -9.7061 -9.7061 -9.6426 -9.6426 -9.6362 -9.6362 -9.4920 -9.4920 -5.4421 -5.4421 -3.8543 -3.8543 -1.6873 -1.6873 -1.4871 -1.4871 -1.3700 -1.3700 -1.1481 -1.1481 -0.7123 -0.7123 -0.0015 -0.0015 0.2897 0.2897 0.3662 0.3662 0.5666 0.5666 0.6462 0.6462 1.0125 1.0125 1.0577 1.0577 1.3065 1.3065 1.4422 1.4422 1.7097 1.7097 1.8647 1.8647 2.1190 2.1190 5.0094 5.0094 5.4289 5.4289 5.7098 5.7098 6.1334 6.1334 6.6315 6.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2324 0.9130 ( 10879 PWs) bands (ev): -10.6172 -10.6172 -10.3386 -10.3386 -9.6336 -9.6336 -9.5995 -9.5995 -9.5423 -9.5423 -9.4833 -9.4833 -5.4968 -5.4968 -3.9327 -3.9327 -1.7396 -1.7396 -1.4816 -1.4816 -1.3963 -1.3963 -1.2713 -1.2713 -0.8817 -0.8817 0.0908 0.0908 0.3174 0.3174 0.5160 0.5160 0.6805 0.6805 0.8051 0.8051 0.9158 0.9158 1.1109 1.1109 1.3195 1.3195 1.4634 1.4634 1.7080 1.7080 1.7827 1.7827 2.0392 2.0392 5.1848 5.1848 5.6018 5.6018 5.8146 5.8146 6.0927 6.0927 6.9827 6.9828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2324-0.1536 ( 10950 PWs) bands (ev): -10.6591 -10.6591 -10.4188 -10.4188 -9.5511 -9.5511 -9.5504 -9.5504 -9.4821 -9.4821 -9.4818 -9.4818 -5.5508 -5.5508 -3.9959 -3.9959 -1.7749 -1.7749 -1.4891 -1.4891 -1.4518 -1.4518 -1.3505 -1.3505 -1.0115 -1.0115 0.0279 0.0279 0.3313 0.3313 0.5951 0.5951 0.7680 0.7680 0.9001 0.9001 0.9451 0.9451 0.9915 0.9915 1.3697 1.3697 1.4079 1.4079 1.9389 1.9389 2.0046 2.0046 2.0315 2.0315 5.0899 5.0899 5.6009 5.6009 5.8941 5.8941 5.9974 5.9974 7.2119 7.2120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7359 ev ! total energy = -223.35977955 Ry Harris-Foulkes estimate = -223.35977955 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.17691618 Ry hartree contribution = 23.25265186 Ry xc contribution = -106.96573779 Ry ewald contribution = -131.46977744 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiI3.save init_run : 3.00s CPU 3.07s WALL ( 1 calls) electrons : 88.36s CPU 89.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.73s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.94s CPU 75.91s WALL ( 9 calls) sum_band : 12.54s CPU 12.68s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.91s CPU 0.92s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 684 calls) cegterg : 71.09s CPU 71.91s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.81s WALL ( 324 calls) addusdens : 0.34s CPU 0.35s WALL ( 9 calls) Called by *egterg: h_psi : 51.30s CPU 52.12s WALL ( 1351 calls) s_psi : 3.63s CPU 3.61s WALL ( 1351 calls) g_psi : 0.07s CPU 0.07s WALL ( 991 calls) cdiaghg : 13.40s CPU 13.41s WALL ( 1279 calls) cegterg:over : 2.03s CPU 2.01s WALL ( 991 calls) cegterg:upda : 1.41s CPU 1.37s WALL ( 991 calls) cegterg:last : 0.45s CPU 0.50s WALL ( 324 calls) cdiaghg:chol : 0.58s CPU 0.60s WALL ( 1279 calls) cdiaghg:inve : 0.27s CPU 0.30s WALL ( 1279 calls) cdiaghg:para : 0.81s CPU 0.75s WALL ( 2558 calls) Called by h_psi: h_psi:vloc : 44.28s CPU 45.09s WALL ( 1351 calls) h_psi:vnl : 6.92s CPU 6.94s WALL ( 1351 calls) add_vuspsi : 3.75s CPU 3.74s WALL ( 1351 calls) General routines calbec : 4.21s CPU 4.30s WALL ( 1675 calls) fft : 0.06s CPU 0.07s WALL ( 173 calls) fftw : 50.43s CPU 51.29s WALL ( 257520 calls) Parallel routines fft_scatter : 29.16s CPU 30.04s WALL ( 257693 calls) PWSCF : 1m37.88s CPU 1m40.78s WALL This run was terminated on: 2:12:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=