Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:33 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 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 64 37 10 4708 2072 288 Max 65 38 11 4719 2094 294 Sum 4669 2709 725 339501 150143 20895 bravais-lattice index = 14 lattice parameter (alat) = 13.4482 a.u. unit-cell volume = 3446.9848 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.448235 celldm(2)= 1.001180 celldm(3)= 1.415569 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001180 0.000000 ) a(3) = ( 0.000000 0.000000 1.415569 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998821 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706429 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7077847 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5005902 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5005902 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7077847 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7077847 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5005902 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5005902 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7077847 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2354765), wk = 0.0740741 k( 3) = ( 0.0000000 0.3329403 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3329403 0.2354765), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2354765), wk = 0.1481481 k( 7) = ( 0.3333333 0.3329403 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3329403 0.2354765), wk = 0.2962963 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 = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 339501 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 150143 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 526, 192) NL pseudopotentials 2.41 Mb ( 263, 600) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4717) G-vector shells 0.02 Mb ( 2337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.16 Mb ( 526, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.52 Mb ( 600, 2, 192) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.90660, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 77.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 30.0 secs total energy = -1017.02096240 Ry Harris-Foulkes estimate = -1019.85810738 Ry estimated scf accuracy < 3.67964790 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 5.5 total cpu time spent up to now is 48.9 secs total energy = -1015.73298790 Ry Harris-Foulkes estimate = -1021.87848339 Ry estimated scf accuracy < 17.50553013 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 4.8 total cpu time spent up to now is 64.1 secs total energy = -1019.13589318 Ry Harris-Foulkes estimate = -1019.26621942 Ry estimated scf accuracy < 0.45064746 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 5.9 total cpu time spent up to now is 78.3 secs total energy = -1019.12614970 Ry Harris-Foulkes estimate = -1019.17636914 Ry estimated scf accuracy < 0.12958110 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 9.8 total cpu time spent up to now is 96.2 secs total energy = -1019.15112516 Ry Harris-Foulkes estimate = -1019.15108976 Ry estimated scf accuracy < 0.00120665 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 11.2 total cpu time spent up to now is 126.7 secs total energy = -1019.15174863 Ry Harris-Foulkes estimate = -1019.15218329 Ry estimated scf accuracy < 0.00128509 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 2.0 total cpu time spent up to now is 137.9 secs total energy = -1019.15173749 Ry Harris-Foulkes estimate = -1019.15187896 Ry estimated scf accuracy < 0.00033617 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 150.8 secs total energy = -1019.15179931 Ry Harris-Foulkes estimate = -1019.15180080 Ry estimated scf accuracy < 0.00000421 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 167.4 secs total energy = -1019.15180111 Ry Harris-Foulkes estimate = -1019.15180144 Ry estimated scf accuracy < 0.00000079 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 3.6 total cpu time spent up to now is 180.7 secs total energy = -1019.15180123 Ry Harris-Foulkes estimate = -1019.15180127 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 4.2 total cpu time spent up to now is 195.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18761 PWs) bands (ev): -27.1293 -27.1293 -27.0963 -27.0963 -27.0523 -27.0523 -27.0506 -27.0506 -27.0455 -27.0455 -27.0440 -27.0440 -27.0057 -27.0057 -27.0043 -27.0043 -27.0015 -27.0015 -27.0007 -27.0007 -26.9986 -26.9986 -26.9708 -26.9708 -11.4366 -11.4366 -11.0969 -11.0969 -10.6247 -10.6247 -10.0941 -10.0941 -10.0775 -10.0775 -10.0623 -10.0623 -10.0028 -10.0028 -9.9646 -9.9646 -9.9588 -9.9588 -9.9067 -9.9067 -9.8328 -9.8328 -9.8152 -9.8152 -9.6753 -9.6753 -9.5321 -9.5321 -9.4307 -9.4307 -9.2597 -9.2597 -9.1393 -9.1393 -9.0817 -9.0817 -9.0652 -9.0652 -8.9325 -8.9325 -8.9102 -8.9102 -8.8915 -8.8915 -8.8444 -8.8444 -8.7941 -8.7941 -8.7716 -8.7716 -8.7475 -8.7475 -8.7242 -8.7242 -8.7063 -8.7063 -8.6996 -8.6996 -8.6902 -8.6902 -8.5960 -8.5960 -8.5698 -8.5698 -8.5538 -8.5538 -8.4791 -8.4791 -8.4757 -8.4757 -8.4630 -8.4630 -8.4502 -8.4502 -8.0027 -8.0027 -7.6524 -7.6524 -7.3762 -7.3762 1.6411 1.6411 2.1532 2.1532 2.2141 2.2141 2.3625 2.3625 3.7672 3.7672 3.8018 3.8018 3.8150 3.8150 3.8791 3.8791 3.9420 3.9420 4.1518 4.1518 4.8929 4.8929 5.0235 5.0235 5.0625 5.0625 5.1428 5.1428 5.1514 5.1514 5.1829 5.1829 5.9329 5.9329 6.8239 6.8239 6.8563 6.8563 7.5692 7.5692 7.6003 7.6003 7.6148 7.6148 7.6495 7.6495 7.7721 7.7721 7.8355 7.8355 8.3633 8.3633 8.3885 8.3885 8.4404 8.4404 8.6529 8.6529 8.7191 8.7191 9.5278 9.5278 9.5882 9.5882 9.5955 9.5955 9.5984 9.5984 9.6203 9.6203 9.6321 9.6321 9.7749 9.7749 9.9407 9.9407 10.1007 10.1007 10.1456 10.1456 10.4193 10.4193 10.5374 10.5374 10.8095 10.8095 11.0649 11.0650 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0004 0.0004 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 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 0.2355 ( 18766 PWs) bands (ev): -27.1224 -27.1224 -27.1062 -27.1062 -27.0519 -27.0519 -27.0511 -27.0511 -27.0452 -27.0452 -27.0444 -27.0444 -27.0053 -27.0053 -27.0046 -27.0046 -27.0002 -27.0002 -26.9991 -26.9991 -26.9921 -26.9921 -26.9771 -26.9771 -11.3630 -11.3630 -11.1952 -11.1952 -10.5252 -10.5252 -10.2683 -10.2683 -10.0894 -10.0894 -10.0812 -10.0812 -9.9816 -9.9816 -9.9694 -9.9694 -9.9440 -9.9440 -9.9179 -9.9179 -9.8310 -9.8310 -9.8256 -9.8256 -9.6163 -9.6163 -9.5574 -9.5574 -9.3829 -9.3829 -9.3055 -9.3055 -9.0615 -9.0615 -9.0529 -9.0529 -9.0490 -9.0490 -8.9853 -8.9853 -8.8847 -8.8847 -8.8660 -8.8660 -8.8506 -8.8506 -8.7794 -8.7794 -8.7705 -8.7705 -8.7375 -8.7375 -8.7246 -8.7246 -8.7062 -8.7062 -8.7007 -8.7007 -8.6859 -8.6859 -8.5726 -8.5726 -8.5448 -8.5448 -8.5321 -8.5321 -8.5075 -8.5075 -8.4945 -8.4945 -8.4924 -8.4924 -8.3637 -8.3637 -8.1325 -8.1325 -7.5931 -7.5931 -7.4548 -7.4548 1.7527 1.7527 2.0059 2.0059 2.2505 2.2505 2.3247 2.3247 3.8010 3.8010 3.8436 3.8436 3.8619 3.8619 3.9081 3.9081 4.0564 4.0564 4.3681 4.3681 4.5994 4.5994 4.8688 4.8688 5.0531 5.0531 5.0866 5.0866 5.1153 5.1153 5.1488 5.1488 6.3336 6.3336 6.9853 6.9853 7.0168 7.0168 7.2712 7.2712 7.3765 7.3765 7.4563 7.4563 7.5550 7.5550 7.5851 7.5851 7.8438 7.8438 7.9489 7.9489 8.1296 8.1296 8.2435 8.2435 8.9173 8.9173 9.1918 9.1918 9.3949 9.3949 9.6756 9.6756 9.7061 9.7061 9.8242 9.8242 9.9066 9.9066 9.9510 9.9510 9.9820 9.9820 9.9902 9.9902 10.0057 10.0057 10.0501 10.0501 10.5260 10.5260 10.6026 10.6026 10.7132 10.7132 11.0563 11.0564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3329-0.0000 ( 18752 PWs) bands (ev): -27.1135 -27.1135 -27.0849 -27.0849 -27.0770 -27.0770 -27.0621 -27.0621 -27.0356 -27.0356 -27.0342 -27.0342 -27.0157 -27.0157 -27.0143 -27.0143 -27.0008 -27.0008 -26.9993 -26.9993 -26.9878 -26.9878 -26.9749 -26.9749 -11.2815 -11.2815 -10.9240 -10.9240 -10.8972 -10.8972 -10.4714 -10.4714 -10.0390 -10.0390 -10.0114 -10.0114 -9.9866 -9.9866 -9.9795 -9.9795 -9.9371 -9.9371 -9.8790 -9.8790 -9.8756 -9.8756 -9.8304 -9.8304 -9.5879 -9.5879 -9.4940 -9.4940 -9.4428 -9.4428 -9.3318 -9.3318 -9.0347 -9.0347 -8.9701 -8.9701 -8.9509 -8.9509 -8.9153 -8.9153 -8.9014 -8.9014 -8.8804 -8.8804 -8.8442 -8.8442 -8.8152 -8.8152 -8.7909 -8.7909 -8.7609 -8.7609 -8.7410 -8.7410 -8.7234 -8.7234 -8.6862 -8.6862 -8.6478 -8.6478 -8.6254 -8.6254 -8.5595 -8.5595 -8.5351 -8.5351 -8.5345 -8.5345 -8.5045 -8.5045 -8.4828 -8.4828 -8.2977 -8.2977 -7.8714 -7.8714 -7.8528 -7.8528 -7.5430 -7.5430 1.8550 1.8550 2.2205 2.2205 2.2361 2.2361 2.2616 2.2616 3.8702 3.8702 4.0243 4.0243 4.0480 4.0480 4.1029 4.1029 4.2096 4.2096 4.2329 4.2329 4.6616 4.6616 4.7089 4.7089 4.8331 4.8331 4.8378 4.8378 4.9611 4.9611 5.0821 5.0821 6.3285 6.3285 6.6706 6.6706 7.0104 7.0104 7.1059 7.1059 7.1775 7.1775 7.2650 7.2650 7.3012 7.3012 7.5763 7.5763 7.6697 7.6697 7.7045 7.7045 7.7251 7.7251 8.0164 8.0164 9.0869 9.0869 9.6507 9.6507 9.7072 9.7072 9.8775 9.8775 9.8936 9.8936 9.9386 9.9386 10.0457 10.0457 10.1649 10.1649 10.2295 10.2295 10.3897 10.3897 10.5316 10.5316 10.5388 10.5388 10.7658 10.7658 10.9416 10.9416 11.0052 11.0052 11.1689 11.1689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3329 0.2355 ( 18750 PWs) bands (ev): -27.1074 -27.1074 -27.0935 -27.0935 -27.0737 -27.0737 -27.0663 -27.0663 -27.0353 -27.0353 -27.0345 -27.0345 -27.0153 -27.0153 -27.0146 -27.0146 -26.9960 -26.9960 -26.9930 -26.9930 -26.9902 -26.9902 -26.9803 -26.9803 -11.2050 -11.2050 -11.0284 -11.0284 -10.8130 -10.8130 -10.6062 -10.6062 -10.0263 -10.0263 -10.0145 -10.0145 -9.9819 -9.9819 -9.9785 -9.9785 -9.9216 -9.9216 -9.8926 -9.8926 -9.8672 -9.8672 -9.8443 -9.8443 -9.5438 -9.5438 -9.4828 -9.4828 -9.4325 -9.4325 -9.3627 -9.3627 -9.0141 -9.0141 -8.9657 -8.9657 -8.9457 -8.9457 -8.9309 -8.9309 -8.8765 -8.8765 -8.8651 -8.8651 -8.8457 -8.8457 -8.8037 -8.8037 -8.7848 -8.7848 -8.7612 -8.7612 -8.7474 -8.7474 -8.7284 -8.7284 -8.6795 -8.6795 -8.6566 -8.6566 -8.6281 -8.6281 -8.5774 -8.5774 -8.5244 -8.5244 -8.5144 -8.5144 -8.4936 -8.4936 -8.4869 -8.4869 -8.2058 -8.2058 -7.9806 -7.9806 -7.7957 -7.7957 -7.6340 -7.6340 1.9399 1.9399 2.1252 2.1252 2.2386 2.2386 2.2550 2.2550 4.0744 4.0744 4.1275 4.1275 4.1342 4.1342 4.1507 4.1507 4.1991 4.1991 4.2839 4.2839 4.6534 4.6534 4.7151 4.7151 4.7387 4.7387 4.7890 4.7890 4.7975 4.7975 4.8057 4.8057 6.5583 6.5583 6.7237 6.7237 6.8778 6.8778 7.0181 7.0181 7.1588 7.1588 7.3412 7.3412 7.4860 7.4860 7.5024 7.5024 7.5918 7.5918 7.6671 7.6671 7.6976 7.6976 7.7096 7.7096 9.4986 9.4986 9.5042 9.5042 9.7038 9.7038 9.8746 9.8746 9.9117 9.9117 9.9490 9.9490 10.1137 10.1137 10.1839 10.1839 10.2359 10.2359 10.3866 10.3866 10.5066 10.5066 10.7135 10.7135 10.7348 10.7348 10.7924 10.7924 10.9649 10.9649 11.1329 11.1329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.0000-0.0000 ( 18774 PWs) bands (ev): -27.1122 -27.1122 -27.0833 -27.0833 -27.0728 -27.0728 -27.0572 -27.0572 -27.0407 -27.0407 -27.0391 -27.0391 -27.0174 -27.0174 -27.0160 -27.0160 -27.0007 -27.0007 -26.9993 -26.9993 -26.9869 -26.9869 -26.9746 -26.9746 -11.2778 -11.2778 -10.9190 -10.9190 -10.8907 -10.8907 -10.4590 -10.4590 -10.0413 -10.0413 -10.0064 -10.0064 -9.9863 -9.9863 -9.9713 -9.9713 -9.9407 -9.9407 -9.8786 -9.8786 -9.8738 -9.8738 -9.8254 -9.8254 -9.6007 -9.6007 -9.4939 -9.4939 -9.4572 -9.4572 -9.3393 -9.3393 -9.0317 -9.0317 -8.9760 -8.9760 -8.9367 -8.9367 -8.9118 -8.9118 -8.8997 -8.8997 -8.8792 -8.8792 -8.8418 -8.8418 -8.8090 -8.8090 -8.7807 -8.7807 -8.7706 -8.7706 -8.7539 -8.7539 -8.7416 -8.7416 -8.6891 -8.6891 -8.6523 -8.6523 -8.6319 -8.6319 -8.5625 -8.5625 -8.5473 -8.5473 -8.5394 -8.5394 -8.5069 -8.5069 -8.4924 -8.4924 -8.2817 -8.2817 -7.8657 -7.8657 -7.8480 -7.8480 -7.5395 -7.5395 1.8516 1.8516 2.2133 2.2133 2.2309 2.2309 2.2715 2.2715 3.8724 3.8724 4.0233 4.0233 4.0736 4.0736 4.0833 4.0833 4.2264 4.2264 4.2435 4.2435 4.6560 4.6560 4.7201 4.7201 4.8442 4.8442 4.8525 4.8525 4.9646 4.9646 5.0841 5.0841 6.3351 6.3351 6.6756 6.6756 6.9682 6.9682 7.1096 7.1096 7.1969 7.1969 7.2366 7.2366 7.3173 7.3173 7.5811 7.5811 7.6737 7.6737 7.7645 7.7645 7.8140 7.8140 8.0102 8.0102 9.1245 9.1245 9.6482 9.6482 9.8329 9.8329 9.8859 9.8859 10.0141 10.0141 10.0395 10.0395 10.1300 10.1300 10.2700 10.2700 10.2767 10.2767 10.3626 10.3626 10.5541 10.5541 10.5847 10.5847 10.6409 10.6409 10.7539 10.7539 10.8329 10.8329 10.8636 10.8636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.0000 0.2355 ( 18753 PWs) bands (ev): -27.1061 -27.1061 -27.0920 -27.0920 -27.0694 -27.0694 -27.0617 -27.0617 -27.0403 -27.0403 -27.0395 -27.0395 -27.0171 -27.0171 -27.0163 -27.0163 -26.9956 -26.9956 -26.9927 -26.9927 -26.9896 -26.9896 -26.9800 -26.9800 -11.2010 -11.2010 -11.0238 -11.0238 -10.8058 -10.8058 -10.5965 -10.5965 -10.0263 -10.0263 -10.0114 -10.0114 -9.9792 -9.9792 -9.9737 -9.9737 -9.9230 -9.9230 -9.8912 -9.8912 -9.8674 -9.8674 -9.8419 -9.8419 -9.5546 -9.5546 -9.4917 -9.4917 -9.4372 -9.4372 -9.3677 -9.3677 -9.0110 -9.0110 -8.9660 -8.9660 -8.9253 -8.9253 -8.9215 -8.9215 -8.8879 -8.8879 -8.8749 -8.8749 -8.8320 -8.8320 -8.8030 -8.8030 -8.7804 -8.7804 -8.7680 -8.7680 -8.7532 -8.7532 -8.7387 -8.7387 -8.6853 -8.6853 -8.6671 -8.6671 -8.6350 -8.6350 -8.5881 -8.5881 -8.5271 -8.5271 -8.5234 -8.5234 -8.4991 -8.4991 -8.4916 -8.4916 -8.1939 -8.1939 -7.9747 -7.9747 -7.7899 -7.7899 -7.6298 -7.6298 1.9374 1.9374 2.1258 2.1258 2.2291 2.2291 2.2582 2.2582 4.0980 4.0980 4.1164 4.1164 4.1339 4.1339 4.1709 4.1709 4.1980 4.1980 4.2873 4.2873 4.6560 4.6560 4.7071 4.7071 4.7589 4.7589 4.7927 4.7927 4.8023 4.8023 4.8197 4.8197 6.5767 6.5767 6.7367 6.7367 6.8961 6.8961 7.0416 7.0416 7.1106 7.1106 7.4061 7.4061 7.4427 7.4427 7.4579 7.4579 7.5384 7.5384 7.7015 7.7015 7.7372 7.7372 7.7742 7.7742 9.5369 9.5369 9.5895 9.5895 9.7325 9.7325 9.9087 9.9087 9.9849 9.9849 10.0840 10.0840 10.1724 10.1724 10.2737 10.2737 10.3855 10.3855 10.3910 10.3910 10.4386 10.4386 10.5424 10.5424 10.6745 10.6745 10.8744 10.8744 10.9288 10.9288 11.0128 11.0129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3329-0.0000 ( 18749 PWs) bands (ev): -27.0983 -27.0983 -27.0723 -27.0723 -27.0721 -27.0721 -27.0503 -27.0503 -27.0497 -27.0497 -27.0469 -27.0469 -27.0308 -27.0308 -27.0263 -27.0263 -27.0004 -27.0004 -26.9997 -26.9997 -26.9797 -26.9797 -26.9743 -26.9743 -11.1802 -11.1802 -10.9856 -10.9856 -10.7957 -10.7957 -10.5550 -10.5550 -10.0582 -10.0582 -10.0166 -10.0166 -9.9844 -9.9844 -9.9587 -9.9587 -9.9415 -9.9415 -9.9054 -9.9054 -9.8446 -9.8446 -9.8130 -9.8130 -9.5952 -9.5952 -9.5390 -9.5390 -9.4295 -9.4295 -9.3734 -9.3734 -9.0256 -9.0256 -8.9849 -8.9849 -8.9722 -8.9722 -8.9149 -8.9149 -8.8772 -8.8772 -8.8580 -8.8580 -8.8439 -8.8439 -8.8115 -8.8115 -8.7955 -8.7955 -8.7702 -8.7702 -8.7584 -8.7584 -8.7391 -8.7391 -8.7160 -8.7160 -8.6803 -8.6803 -8.6080 -8.6080 -8.5733 -8.5733 -8.5609 -8.5609 -8.5394 -8.5394 -8.5345 -8.5345 -8.5124 -8.5124 -8.1418 -8.1418 -7.9315 -7.9315 -7.7517 -7.7517 -7.5948 -7.5948 2.0088 2.0088 2.2041 2.2041 2.3013 2.3013 2.3198 2.3198 3.8752 3.8752 3.9013 3.9013 3.9762 3.9762 4.0766 4.0766 4.1617 4.1617 4.3623 4.3623 4.6087 4.6087 4.7236 4.7236 4.9449 4.9449 4.9965 4.9965 5.0531 5.0531 5.0757 5.0757 6.1701 6.1701 6.3598 6.3598 6.5645 6.5645 6.9585 6.9585 6.9937 6.9937 7.0080 7.0080 7.4539 7.4539 7.5852 7.5852 7.6446 7.6446 7.7084 7.7084 7.8616 7.8616 7.9210 7.9210 9.4428 9.4428 9.7558 9.7558 9.8490 9.8490 9.9308 9.9308 10.2087 10.2087 10.2249 10.2249 10.2449 10.2449 10.3774 10.3774 10.5381 10.5381 10.6093 10.6093 10.7076 10.7076 10.8027 10.8027 10.8925 10.8925 10.9644 10.9644 11.0670 11.0670 11.1402 11.1402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3329 0.2355 ( 18752 PWs) bands (ev): -27.0928 -27.0928 -27.0800 -27.0800 -27.0674 -27.0674 -27.0565 -27.0565 -27.0493 -27.0493 -27.0483 -27.0483 -27.0301 -27.0301 -27.0282 -27.0282 -26.9933 -26.9933 -26.9919 -26.9919 -26.9837 -26.9837 -26.9794 -26.9794 -11.1003 -11.1003 -10.9194 -10.9194 -10.8919 -10.8919 -10.6914 -10.6914 -10.0289 -10.0289 -10.0005 -10.0005 -9.9936 -9.9936 -9.9739 -9.9739 -9.9148 -9.9148 -9.8877 -9.8877 -9.8698 -9.8698 -9.8434 -9.8434 -9.5458 -9.5458 -9.5067 -9.5067 -9.4396 -9.4396 -9.3994 -9.3994 -8.9792 -8.9792 -8.9592 -8.9592 -8.9446 -8.9446 -8.9254 -8.9254 -8.8782 -8.8782 -8.8627 -8.8627 -8.8435 -8.8435 -8.8181 -8.8181 -8.8091 -8.8091 -8.7936 -8.7936 -8.7575 -8.7575 -8.7464 -8.7464 -8.6816 -8.6816 -8.6527 -8.6527 -8.6348 -8.6348 -8.5946 -8.5946 -8.5475 -8.5475 -8.5384 -8.5384 -8.5293 -8.5293 -8.5142 -8.5142 -8.0571 -8.0571 -7.8713 -7.8713 -7.8465 -7.8465 -7.6886 -7.6886 2.0763 2.0763 2.2215 2.2215 2.2330 2.2330 2.2904 2.2904 3.9269 3.9269 4.0196 4.0196 4.1370 4.1370 4.2082 4.2082 4.2276 4.2276 4.3223 4.3223 4.6322 4.6322 4.6631 4.6631 4.7206 4.7206 4.7611 4.7611 4.9773 4.9773 5.0401 5.0401 6.3562 6.3562 6.4904 6.4904 6.6617 6.6617 6.7511 6.7511 6.9900 6.9900 7.0582 7.0582 7.2933 7.2933 7.4828 7.4828 7.6092 7.6092 7.6158 7.6158 7.8129 7.8129 7.8625 7.8625 9.5534 9.5534 9.8933 9.8933 9.9504 9.9504 10.0336 10.0336 10.1283 10.1283 10.2922 10.2922 10.3420 10.3420 10.4019 10.4019 10.5213 10.5213 10.5435 10.5435 10.6309 10.6309 10.7898 10.7898 10.8397 10.8397 10.9196 10.9196 11.1050 11.1050 11.1200 11.1200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 8.5468 ev ! total energy = -1019.15180126 Ry Harris-Foulkes estimate = -1019.15180126 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.71756528 Ry hartree contribution = 199.71849218 Ry xc contribution = -275.54940715 Ry ewald contribution = -662.60332047 Ry smearing contrib. (-TS) = -0.00000054 Ry convergence has been achieved in 11 iterations Writing output data file Sr3SiO.save init_run : 5.24s CPU 5.44s WALL ( 1 calls) electrons : 181.14s CPU 185.71s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.48s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 159.25s CPU 161.60s WALL ( 11 calls) sum_band : 18.61s CPU 19.80s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 2.97s CPU 4.05s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 184 calls) cegterg : 154.68s CPU 156.88s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.87s WALL ( 88 calls) addusdens : 1.24s CPU 2.22s WALL ( 11 calls) Called by *egterg: h_psi : 83.18s CPU 84.22s WALL ( 596 calls) s_psi : 10.38s CPU 10.39s WALL ( 596 calls) g_psi : 0.09s CPU 0.10s WALL ( 500 calls) cdiaghg : 50.02s CPU 50.18s WALL ( 588 calls) cegterg:over : 6.07s CPU 6.05s WALL ( 500 calls) cegterg:upda : 4.78s CPU 4.78s WALL ( 500 calls) cegterg:last : 1.54s CPU 1.57s WALL ( 88 calls) cdiaghg:chol : 2.16s CPU 2.21s WALL ( 588 calls) cdiaghg:inve : 1.92s CPU 1.89s WALL ( 588 calls) cdiaghg:para : 3.75s CPU 3.82s WALL ( 1176 calls) Called by h_psi: h_psi:vloc : 66.14s CPU 66.91s WALL ( 596 calls) h_psi:vnl : 16.92s CPU 17.13s WALL ( 596 calls) add_vuspsi : 8.67s CPU 8.88s WALL ( 596 calls) General routines calbec : 11.06s CPU 11.07s WALL ( 684 calls) fft : 0.44s CPU 0.44s WALL ( 356 calls) ffts : 0.08s CPU 0.07s WALL ( 92 calls) fftw : 74.98s CPU 76.00s WALL ( 223108 calls) interpolate : 0.18s CPU 0.18s WALL ( 92 calls) Parallel routines fft_scatter : 49.12s CPU 49.51s WALL ( 223556 calls) PWSCF : 3m14.75s CPU 3m23.75s WALL This run was terminated on: 8:36:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=