Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:19:18 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 135 78 21 6260 2763 397 Max 136 79 22 6266 2784 403 Sum 4891 2839 769 225507 99845 14361 bravais-lattice index = 14 lattice parameter (alat) = 14.7983 a.u. unit-cell volume = 2291.5042 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 14.798302 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 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 = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 225507 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 99845 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 704, 134) NL pseudopotentials 1.50 Mb ( 352, 280) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6261) G-vector shells 0.01 Mb ( 1120) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.76 Mb ( 704, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.15 Mb ( 280, 2, 134) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99817, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.2 secs total energy = -549.31210963 Ry Harris-Foulkes estimate = -553.45133689 Ry estimated scf accuracy < 5.49108249 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 4.2 total cpu time spent up to now is 27.7 secs total energy = -550.79718080 Ry Harris-Foulkes estimate = -554.50189088 Ry estimated scf accuracy < 8.10983664 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 2.2 total cpu time spent up to now is 35.7 secs total energy = -550.97915659 Ry Harris-Foulkes estimate = -551.47697113 Ry estimated scf accuracy < 1.33796327 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -552.33770014 Ry Harris-Foulkes estimate = -552.61879084 Ry estimated scf accuracy < 0.86355702 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.4 secs total energy = -552.25965513 Ry Harris-Foulkes estimate = -552.36552438 Ry estimated scf accuracy < 0.31979187 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 67.8 secs total energy = -552.38423315 Ry Harris-Foulkes estimate = -552.38525918 Ry estimated scf accuracy < 0.00545288 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.87E-06, avg # of iterations = 9.1 total cpu time spent up to now is 80.1 secs total energy = -552.38373196 Ry Harris-Foulkes estimate = -552.38502488 Ry estimated scf accuracy < 0.00294633 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 3.4 total cpu time spent up to now is 90.0 secs total energy = -552.38440371 Ry Harris-Foulkes estimate = -552.38441206 Ry estimated scf accuracy < 0.00001504 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 4.9 total cpu time spent up to now is 106.0 secs total energy = -552.38448037 Ry Harris-Foulkes estimate = -552.38449199 Ry estimated scf accuracy < 0.00007193 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.7 total cpu time spent up to now is 113.3 secs total energy = -552.38446869 Ry Harris-Foulkes estimate = -552.38448127 Ry estimated scf accuracy < 0.00004663 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.2 total cpu time spent up to now is 123.9 secs total energy = -552.38447316 Ry Harris-Foulkes estimate = -552.38447368 Ry estimated scf accuracy < 0.00000578 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 1.3 total cpu time spent up to now is 131.0 secs total energy = -552.38447111 Ry Harris-Foulkes estimate = -552.38447321 Ry estimated scf accuracy < 0.00000456 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 4.4 total cpu time spent up to now is 141.8 secs total energy = -552.38447224 Ry Harris-Foulkes estimate = -552.38447227 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 153.6 secs total energy = -552.38447228 Ry Harris-Foulkes estimate = -552.38447230 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 160.5 secs total energy = -552.38447226 Ry Harris-Foulkes estimate = -552.38447228 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 171.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12387 PWs) bands (ev): -17.5186 -17.5186 -17.0780 -17.0780 -15.8367 -15.8367 -15.8367 -15.8367 -15.8306 -15.8306 -15.8087 -15.8087 -15.8087 -15.8087 -15.8024 -15.8024 -15.0187 -15.0187 -15.0187 -15.0187 -14.7252 -14.7252 -14.7252 -14.7252 -7.6071 -7.6071 -7.5867 -7.5867 -7.5866 -7.5866 -7.2087 -7.2087 -7.1876 -7.1876 -7.1876 -7.1876 -3.4609 -3.4609 -3.2975 -3.2975 -3.2313 -3.2313 -3.2312 -3.2312 -3.1058 -3.1058 -2.8549 -2.8549 -2.7873 -2.7873 -2.7872 -2.7872 -1.9693 -1.9693 -1.1641 -1.1641 -1.1409 -1.1409 -1.1409 -1.1409 -1.1165 -1.1165 -1.1165 -1.1165 -1.0798 -1.0798 -0.7997 -0.7997 0.3191 0.3191 0.3191 0.3191 0.3200 0.3200 0.9209 0.9209 0.9209 0.9209 0.9606 0.9606 0.9606 0.9606 1.0179 1.0179 1.0286 1.0286 1.0286 1.0286 1.1284 1.1284 1.2017 1.2017 1.2017 1.2017 2.0877 2.0877 2.0910 2.0910 2.0911 2.0911 2.1788 2.1788 2.2749 2.2749 2.2749 2.2749 2.3069 2.3069 2.4020 2.4020 2.4020 2.4020 6.6216 6.6216 6.6216 6.6216 6.9320 6.9320 6.9321 6.9321 7.0036 7.0036 7.9310 7.9310 7.9310 7.9310 8.7441 8.7441 8.8344 8.8344 9.0359 9.0359 9.0361 9.0367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 12464 PWs) bands (ev): -17.4778 -17.4778 -17.1314 -17.1314 -15.9266 -15.9266 -15.8751 -15.8751 -15.8701 -15.8701 -15.7743 -15.7743 -15.7714 -15.7714 -15.6995 -15.6995 -14.9861 -14.9861 -14.9853 -14.9853 -14.7546 -14.7546 -14.7542 -14.7542 -7.6011 -7.6011 -7.5447 -7.5447 -7.5325 -7.5325 -7.2570 -7.2570 -7.2412 -7.2412 -7.2058 -7.2058 -3.3834 -3.3834 -3.2697 -3.2697 -3.2129 -3.2129 -3.1832 -3.1832 -3.0852 -3.0852 -2.9089 -2.9089 -2.8482 -2.8482 -2.8340 -2.8340 -1.9197 -1.9197 -1.3376 -1.3376 -1.2423 -1.2423 -1.2357 -1.2357 -1.1117 -1.1117 -0.9619 -0.9619 -0.9432 -0.9432 -0.6483 -0.6483 0.1004 0.1004 0.1029 0.1029 0.2412 0.2412 0.8722 0.8722 0.8989 0.8989 0.9790 0.9790 0.9809 0.9809 1.0435 1.0435 1.1552 1.1552 1.1660 1.1660 1.1875 1.1875 1.3250 1.3250 1.3444 1.3444 1.9293 1.9293 1.9350 1.9350 2.0580 2.0580 2.0877 2.0877 2.2427 2.2427 2.3124 2.3124 2.3339 2.3339 2.3832 2.3832 2.4235 2.4235 6.7117 6.7117 6.7129 6.7129 7.0713 7.0713 7.2653 7.2653 7.3660 7.3660 7.8125 7.8125 7.8594 7.8594 8.6289 8.6289 9.0364 9.0364 9.0614 9.0614 9.1341 9.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 12476 PWs) bands (ev): -17.4189 -17.4189 -17.2027 -17.2027 -15.9646 -15.9646 -15.8962 -15.8962 -15.8909 -15.8909 -15.7574 -15.7574 -15.7551 -15.7551 -15.6465 -15.6465 -14.9415 -14.9415 -14.9394 -14.9394 -14.7966 -14.7966 -14.7951 -14.7951 -7.6061 -7.6061 -7.4512 -7.4512 -7.4377 -7.4377 -7.3498 -7.3498 -7.3355 -7.3355 -7.2199 -7.2199 -3.2866 -3.2866 -3.2369 -3.2369 -3.1870 -3.1870 -3.0915 -3.0915 -3.0627 -3.0627 -3.0258 -3.0258 -2.9203 -2.9203 -2.8878 -2.8878 -1.7614 -1.7614 -1.4276 -1.4276 -1.3719 -1.3719 -1.2841 -1.2841 -1.2747 -1.2747 -0.8423 -0.8423 -0.8174 -0.8174 -0.3935 -0.3935 -0.0993 -0.0993 -0.0925 -0.0925 0.1140 0.1140 0.8257 0.8257 0.8597 0.8597 1.0286 1.0286 1.0294 1.0294 1.0623 1.0623 1.1898 1.1898 1.2892 1.2892 1.3125 1.3125 1.5237 1.5237 1.5251 1.5251 1.6830 1.6830 1.6895 1.6895 1.9320 1.9320 2.0854 2.0854 2.2375 2.2375 2.3272 2.3272 2.3445 2.3445 2.3772 2.3772 2.4408 2.4408 6.8486 6.8486 6.8526 6.8526 7.1783 7.1783 7.4291 7.4291 7.5528 7.5528 8.2671 8.2671 8.3400 8.3400 8.4387 8.4387 8.5437 8.5437 8.5684 8.5684 9.7818 9.7819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 12464 PWs) bands (ev): -17.4778 -17.4778 -17.1314 -17.1314 -15.9266 -15.9266 -15.8752 -15.8752 -15.8701 -15.8701 -15.7743 -15.7743 -15.7713 -15.7713 -15.6995 -15.6995 -14.9861 -14.9861 -14.9854 -14.9854 -14.7546 -14.7546 -14.7542 -14.7542 -7.6011 -7.6011 -7.5447 -7.5447 -7.5325 -7.5325 -7.2571 -7.2571 -7.2412 -7.2412 -7.2058 -7.2058 -3.3834 -3.3834 -3.2697 -3.2697 -3.2128 -3.2128 -3.1832 -3.1832 -3.0852 -3.0852 -2.9089 -2.9089 -2.8482 -2.8482 -2.8340 -2.8340 -1.9197 -1.9197 -1.3377 -1.3377 -1.2423 -1.2423 -1.2357 -1.2357 -1.1117 -1.1117 -0.9619 -0.9619 -0.9432 -0.9432 -0.6483 -0.6483 0.1004 0.1004 0.1029 0.1029 0.2412 0.2412 0.8722 0.8722 0.8989 0.8989 0.9790 0.9790 0.9809 0.9809 1.0435 1.0435 1.1551 1.1551 1.1659 1.1659 1.1874 1.1874 1.3250 1.3250 1.3444 1.3444 1.9293 1.9293 1.9349 1.9349 2.0580 2.0580 2.0878 2.0878 2.2427 2.2427 2.3124 2.3124 2.3339 2.3339 2.3832 2.3832 2.4235 2.4235 6.7117 6.7117 6.7129 6.7129 7.0713 7.0713 7.2653 7.2653 7.3660 7.3660 7.8125 7.8125 7.8594 7.8594 8.6289 8.6289 9.0364 9.0364 9.0614 9.0614 9.1341 9.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 12455 PWs) bands (ev): -17.4614 -17.4614 -17.1517 -17.1517 -15.9281 -15.9281 -15.9278 -15.9278 -15.8301 -15.8301 -15.8095 -15.8095 -15.7099 -15.7099 -15.7095 -15.7095 -14.9773 -14.9773 -14.9686 -14.9686 -14.7699 -14.7699 -14.7621 -14.7621 -7.5618 -7.5618 -7.5445 -7.5445 -7.5394 -7.5394 -7.2668 -7.2668 -7.2419 -7.2419 -7.2337 -7.2337 -3.3550 -3.3550 -3.2567 -3.2567 -3.2027 -3.2027 -3.1747 -3.1747 -3.0832 -3.0832 -2.9235 -2.9235 -2.8641 -2.8641 -2.8569 -2.8569 -1.8989 -1.8989 -1.3446 -1.3446 -1.3333 -1.3333 -1.2570 -1.2570 -1.0495 -1.0495 -0.8431 -0.8431 -0.8297 -0.8297 -0.8056 -0.8056 0.0192 0.0192 0.0315 0.0315 0.2511 0.2511 0.7268 0.7268 0.9585 0.9585 0.9914 0.9914 1.0393 1.0393 1.1312 1.1312 1.1565 1.1565 1.1599 1.1599 1.2432 1.2432 1.3446 1.3446 1.3638 1.3638 1.8847 1.8847 1.9762 1.9762 1.9831 1.9831 2.1535 2.1535 2.2061 2.2061 2.2279 2.2279 2.2612 2.2612 2.4357 2.4357 2.4542 2.4542 6.6418 6.6418 6.8931 6.8931 7.2339 7.2339 7.3657 7.3657 7.4492 7.4492 7.6272 7.6272 7.8738 7.8738 8.5087 8.5087 9.1264 9.1264 9.1773 9.1773 9.2069 9.2069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 12476 PWs) bands (ev): -17.3893 -17.3893 -17.2358 -17.2358 -15.9798 -15.9798 -15.9398 -15.9398 -15.8482 -15.8482 -15.7803 -15.7803 -15.7022 -15.7022 -15.6587 -15.6587 -14.9232 -14.9232 -14.9145 -14.9145 -14.8202 -14.8202 -14.8121 -14.8121 -7.5589 -7.5589 -7.4714 -7.4714 -7.4435 -7.4435 -7.3541 -7.3541 -7.3188 -7.3188 -7.2591 -7.2591 -3.2479 -3.2479 -3.2110 -3.2110 -3.1643 -3.1643 -3.1076 -3.1076 -3.0867 -3.0867 -3.0130 -3.0130 -2.9449 -2.9449 -2.9171 -2.9171 -1.7301 -1.7301 -1.4461 -1.4461 -1.4281 -1.4281 -1.3555 -1.3555 -1.0586 -1.0586 -0.8579 -0.8579 -0.6832 -0.6832 -0.5393 -0.5393 -0.3356 -0.3356 -0.2043 -0.2043 0.3544 0.3544 0.7406 0.7406 0.9229 0.9229 0.9381 0.9381 1.0076 1.0076 1.1580 1.1580 1.1738 1.1738 1.3431 1.3431 1.4040 1.4040 1.4905 1.4905 1.5166 1.5166 1.6544 1.6544 1.7715 1.7715 1.9527 1.9527 2.0274 2.0274 2.2086 2.2086 2.2436 2.2436 2.3307 2.3307 2.3936 2.3936 2.4571 2.4571 6.8452 6.8452 7.0776 7.0776 7.3069 7.3069 7.4811 7.4811 7.5881 7.5881 8.0396 8.0396 8.2432 8.2432 8.3137 8.3137 8.7069 8.7069 8.8376 8.8376 9.6180 9.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 12464 PWs) bands (ev): -17.4194 -17.4194 -17.2018 -17.2018 -15.9770 -15.9770 -15.8945 -15.8945 -15.8870 -15.8870 -15.7552 -15.7552 -15.7306 -15.7306 -15.6668 -15.6668 -14.9422 -14.9422 -14.9396 -14.9396 -14.7962 -14.7962 -14.7945 -14.7945 -7.5737 -7.5737 -7.5122 -7.5122 -7.4452 -7.4452 -7.3421 -7.3421 -7.2806 -7.2806 -7.2463 -7.2463 -3.2890 -3.2890 -3.2310 -3.2310 -3.1724 -3.1724 -3.1303 -3.1303 -3.0862 -3.0862 -2.9820 -2.9820 -2.9182 -2.9182 -2.8902 -2.8902 -1.8014 -1.8014 -1.4456 -1.4456 -1.3640 -1.3640 -1.2786 -1.2786 -1.1180 -1.1180 -0.8391 -0.8391 -0.8169 -0.8169 -0.5173 -0.5173 -0.2785 -0.2785 -0.1150 -0.1150 0.3858 0.3858 0.8148 0.8148 0.8835 0.8835 0.9739 0.9739 0.9997 0.9997 1.0737 1.0737 1.1096 1.1096 1.2960 1.2960 1.4257 1.4257 1.4312 1.4312 1.4671 1.4671 1.6954 1.6954 1.8612 1.8612 1.9821 1.9821 2.0218 2.0218 2.2104 2.2104 2.2817 2.2817 2.3437 2.3437 2.3994 2.3994 2.4270 2.4270 6.8432 6.8432 6.8977 6.8977 7.3398 7.3398 7.4271 7.4271 7.6141 7.6141 7.8620 7.8620 7.9424 7.9424 8.6035 8.6035 8.6914 8.6914 8.9143 8.9143 9.6430 9.6430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 12476 PWs) bands (ev): -17.4189 -17.4189 -17.2027 -17.2027 -15.9646 -15.9646 -15.8963 -15.8963 -15.8909 -15.8909 -15.7574 -15.7574 -15.7550 -15.7550 -15.6465 -15.6465 -14.9415 -14.9415 -14.9394 -14.9394 -14.7966 -14.7966 -14.7951 -14.7951 -7.6060 -7.6060 -7.4512 -7.4512 -7.4377 -7.4377 -7.3498 -7.3498 -7.3355 -7.3355 -7.2199 -7.2199 -3.2866 -3.2866 -3.2369 -3.2369 -3.1869 -3.1869 -3.0915 -3.0915 -3.0627 -3.0627 -3.0258 -3.0258 -2.9203 -2.9203 -2.8878 -2.8878 -1.7614 -1.7614 -1.4276 -1.4276 -1.3719 -1.3719 -1.2840 -1.2840 -1.2747 -1.2747 -0.8422 -0.8422 -0.8173 -0.8173 -0.3936 -0.3936 -0.0993 -0.0993 -0.0925 -0.0925 0.1140 0.1140 0.8258 0.8258 0.8597 0.8597 1.0286 1.0286 1.0295 1.0295 1.0624 1.0624 1.1897 1.1897 1.2891 1.2891 1.3125 1.3125 1.5237 1.5237 1.5251 1.5251 1.6830 1.6830 1.6894 1.6894 1.9320 1.9320 2.0855 2.0855 2.2375 2.2375 2.3272 2.3272 2.3445 2.3445 2.3772 2.3772 2.4408 2.4408 6.8486 6.8486 6.8526 6.8526 7.1783 7.1783 7.4291 7.4291 7.5528 7.5528 8.2671 8.2671 8.3400 8.3400 8.4387 8.4387 8.5437 8.5437 8.5684 8.5684 9.7817 9.7819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12476 PWs) bands (ev): -17.3893 -17.3893 -17.2358 -17.2358 -15.9798 -15.9798 -15.9398 -15.9398 -15.8482 -15.8482 -15.7803 -15.7803 -15.7022 -15.7022 -15.6587 -15.6587 -14.9232 -14.9232 -14.9145 -14.9145 -14.8202 -14.8202 -14.8121 -14.8121 -7.5589 -7.5589 -7.4714 -7.4714 -7.4435 -7.4435 -7.3541 -7.3541 -7.3188 -7.3188 -7.2591 -7.2591 -3.2479 -3.2479 -3.2110 -3.2110 -3.1642 -3.1642 -3.1076 -3.1076 -3.0867 -3.0867 -3.0130 -3.0130 -2.9449 -2.9449 -2.9170 -2.9170 -1.7301 -1.7301 -1.4461 -1.4461 -1.4281 -1.4281 -1.3555 -1.3555 -1.0586 -1.0586 -0.8579 -0.8579 -0.6832 -0.6832 -0.5393 -0.5393 -0.3356 -0.3356 -0.2043 -0.2043 0.3544 0.3544 0.7407 0.7407 0.9229 0.9229 0.9381 0.9381 1.0077 1.0077 1.1581 1.1581 1.1738 1.1738 1.3431 1.3431 1.4040 1.4040 1.4905 1.4905 1.5166 1.5166 1.6544 1.6544 1.7715 1.7715 1.9527 1.9527 2.0274 2.0274 2.2086 2.2086 2.2436 2.2436 2.3307 2.3307 2.3936 2.3936 2.4571 2.4571 6.8452 6.8452 7.0776 7.0776 7.3069 7.3069 7.4811 7.4811 7.5881 7.5881 8.0396 8.0396 8.2432 8.2432 8.3137 8.3137 8.7069 8.7069 8.8376 8.8376 9.6180 9.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 12518 PWs) bands (ev): -17.3145 -17.3145 -17.3145 -17.3145 -15.9708 -15.9708 -15.9708 -15.9708 -15.8192 -15.8192 -15.8192 -15.8192 -15.6633 -15.6633 -15.6633 -15.6633 -14.8753 -14.8753 -14.8753 -14.8753 -14.8588 -14.8588 -14.8588 -14.8588 -7.4908 -7.4908 -7.4907 -7.4907 -7.4123 -7.4123 -7.4123 -7.4123 -7.3028 -7.3028 -7.3027 -7.3027 -3.1823 -3.1823 -3.1823 -3.1823 -3.1541 -3.1541 -3.1541 -3.1541 -3.0362 -3.0362 -3.0362 -3.0362 -2.9708 -2.9708 -2.9708 -2.9708 -1.5787 -1.5787 -1.5787 -1.5787 -1.4140 -1.4140 -1.4140 -1.4140 -0.9658 -0.9658 -0.9658 -0.9658 -0.4903 -0.4903 -0.4903 -0.4903 -0.3697 -0.3697 -0.3697 -0.3697 0.3702 0.3702 0.3702 0.3702 1.0061 1.0061 1.0061 1.0061 1.2097 1.2097 1.2098 1.2098 1.2857 1.2857 1.2857 1.2857 1.4639 1.4639 1.4639 1.4639 1.5187 1.5187 1.5188 1.5188 1.8471 1.8471 1.8471 1.8471 2.1434 2.1434 2.1434 2.1434 2.2026 2.2026 2.2026 2.2026 2.4705 2.4705 2.4705 2.4705 6.9702 6.9702 6.9702 6.9702 7.4689 7.4689 7.4689 7.4689 7.8752 7.8752 7.8752 7.8752 8.4600 8.4600 8.4600 8.4600 8.6276 8.6276 8.6276 8.6276 9.7500 9.7501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 12476 PWs) bands (ev): -17.3893 -17.3893 -17.2358 -17.2358 -15.9798 -15.9798 -15.9398 -15.9398 -15.8482 -15.8482 -15.7804 -15.7804 -15.7022 -15.7022 -15.6587 -15.6587 -14.9232 -14.9232 -14.9146 -14.9146 -14.8202 -14.8202 -14.8121 -14.8121 -7.5589 -7.5589 -7.4715 -7.4715 -7.4435 -7.4435 -7.3541 -7.3541 -7.3188 -7.3188 -7.2591 -7.2591 -3.2479 -3.2479 -3.2110 -3.2110 -3.1642 -3.1642 -3.1076 -3.1076 -3.0867 -3.0867 -3.0130 -3.0130 -2.9449 -2.9449 -2.9171 -2.9171 -1.7301 -1.7301 -1.4461 -1.4461 -1.4281 -1.4281 -1.3555 -1.3555 -1.0586 -1.0586 -0.8579 -0.8579 -0.6832 -0.6832 -0.5393 -0.5393 -0.3356 -0.3356 -0.2043 -0.2043 0.3544 0.3544 0.7406 0.7406 0.9229 0.9229 0.9381 0.9381 1.0076 1.0076 1.1581 1.1581 1.1738 1.1738 1.3431 1.3431 1.4040 1.4040 1.4905 1.4905 1.5166 1.5166 1.6544 1.6544 1.7714 1.7714 1.9527 1.9527 2.0274 2.0274 2.2086 2.2086 2.2436 2.2436 2.3307 2.3307 2.3936 2.3936 2.4571 2.4571 6.8452 6.8452 7.0776 7.0776 7.3069 7.3069 7.4811 7.4811 7.5881 7.5881 8.0396 8.0396 8.2432 8.2432 8.3137 8.3137 8.7069 8.7069 8.8376 8.8376 9.6180 9.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 12464 PWs) bands (ev): -17.4194 -17.4194 -17.2018 -17.2018 -15.9770 -15.9770 -15.8945 -15.8945 -15.8869 -15.8869 -15.7552 -15.7552 -15.7306 -15.7306 -15.6668 -15.6668 -14.9422 -14.9422 -14.9396 -14.9396 -14.7962 -14.7962 -14.7945 -14.7945 -7.5737 -7.5737 -7.5122 -7.5122 -7.4452 -7.4452 -7.3421 -7.3421 -7.2806 -7.2806 -7.2462 -7.2462 -3.2889 -3.2889 -3.2310 -3.2310 -3.1724 -3.1724 -3.1304 -3.1304 -3.0862 -3.0862 -2.9820 -2.9820 -2.9182 -2.9182 -2.8902 -2.8902 -1.8014 -1.8014 -1.4456 -1.4456 -1.3640 -1.3640 -1.2785 -1.2785 -1.1181 -1.1181 -0.8391 -0.8391 -0.8169 -0.8169 -0.5173 -0.5173 -0.2785 -0.2785 -0.1150 -0.1150 0.3858 0.3858 0.8149 0.8149 0.8835 0.8835 0.9739 0.9739 0.9996 0.9996 1.0737 1.0737 1.1096 1.1096 1.2960 1.2960 1.4257 1.4257 1.4311 1.4311 1.4670 1.4670 1.6953 1.6953 1.8612 1.8612 1.9821 1.9821 2.0218 2.0218 2.2104 2.2104 2.2817 2.2817 2.3437 2.3437 2.3994 2.3994 2.4270 2.4270 6.8432 6.8432 6.8977 6.8977 7.3398 7.3398 7.4271 7.4271 7.6141 7.6141 7.8620 7.8620 7.9424 7.9424 8.6035 8.6035 8.6914 8.6914 8.9143 8.9143 9.6431 9.6431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 12488 PWs) bands (ev): -17.3145 -17.3145 -17.3144 -17.3144 -15.9778 -15.9778 -15.9744 -15.9744 -15.8088 -15.8088 -15.8047 -15.8047 -15.6708 -15.6708 -15.6707 -15.6707 -14.8713 -14.8713 -14.8711 -14.8711 -14.8627 -14.8627 -14.8623 -14.8623 -7.5042 -7.5042 -7.4971 -7.4971 -7.3996 -7.3996 -7.3856 -7.3856 -7.3157 -7.3157 -7.3093 -7.3093 -3.1900 -3.1900 -3.1648 -3.1648 -3.1501 -3.1501 -3.1385 -3.1385 -3.0759 -3.0759 -3.0398 -3.0398 -2.9739 -2.9739 -2.9532 -2.9532 -1.5709 -1.5709 -1.5688 -1.5688 -1.4353 -1.4353 -1.4352 -1.4352 -0.9043 -0.9043 -0.8894 -0.8894 -0.5518 -0.5518 -0.5373 -0.5373 -0.4626 -0.4626 -0.4477 -0.4477 0.6236 0.6236 0.6522 0.6522 0.8484 0.8484 0.8793 0.8793 1.0537 1.0537 1.0578 1.0578 1.3249 1.3249 1.3280 1.3280 1.4968 1.4968 1.5068 1.5068 1.5893 1.5893 1.5925 1.5925 1.7955 1.7955 1.7986 1.7986 2.0793 2.0793 2.1152 2.1152 2.2875 2.2875 2.3601 2.3601 2.3878 2.3878 2.4158 2.4158 7.0939 7.0939 7.1025 7.1025 7.2800 7.2800 7.2969 7.2969 7.9936 7.9936 8.0201 8.0201 8.2909 8.2909 8.3396 8.3396 8.6982 8.6982 8.6997 8.6997 9.5370 9.5398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9704 ev ! total energy = -552.38447227 Ry Harris-Foulkes estimate = -552.38447228 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.03644237 Ry hartree contribution = 245.37222059 Ry xc contribution = -181.76030511 Ry ewald contribution = -238.95994538 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file As2O3.save init_run : 3.31s CPU 3.40s WALL ( 1 calls) electrons : 165.53s CPU 166.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.10s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 144.60s CPU 145.75s WALL ( 16 calls) sum_band : 19.79s CPU 19.89s WALL ( 16 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.25s CPU 0.26s WALL ( 17 calls) newd : 0.49s CPU 0.52s WALL ( 17 calls) mix_rho : 0.20s CPU 0.21s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.39s WALL ( 429 calls) cegterg : 141.47s CPU 142.53s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.48s WALL ( 208 calls) addusdens : 0.49s CPU 0.49s WALL ( 16 calls) Called by *egterg: h_psi : 90.02s CPU 90.72s WALL ( 914 calls) s_psi : 6.10s CPU 6.17s WALL ( 914 calls) g_psi : 0.21s CPU 0.22s WALL ( 693 calls) cdiaghg : 26.33s CPU 26.61s WALL ( 901 calls) cegterg:over : 7.27s CPU 7.31s WALL ( 693 calls) cegterg:upda : 6.10s CPU 6.17s WALL ( 693 calls) cegterg:last : 2.63s CPU 2.69s WALL ( 221 calls) cdiaghg:chol : 1.72s CPU 1.68s WALL ( 901 calls) cdiaghg:inve : 1.15s CPU 1.27s WALL ( 901 calls) cdiaghg:para : 2.37s CPU 2.30s WALL ( 1802 calls) Called by h_psi: h_psi:vloc : 76.64s CPU 77.19s WALL ( 914 calls) h_psi:vnl : 12.82s CPU 13.02s WALL ( 914 calls) add_vuspsi : 5.89s CPU 5.99s WALL ( 914 calls) General routines calbec : 9.38s CPU 9.50s WALL ( 1122 calls) fft : 0.54s CPU 0.52s WALL ( 511 calls) ffts : 0.05s CPU 0.05s WALL ( 132 calls) fftw : 82.90s CPU 83.37s WALL ( 367380 calls) interpolate : 0.21s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 25.41s CPU 25.44s WALL ( 368023 calls) PWSCF : 2m52.62s CPU 2m58.62s WALL This run was terminated on: 19:22:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=