Program PWSCF v.5.1.1 starts on 11Nov2015 at 15:52:19 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 84 23 3369 2528 369 Max 102 85 24 3372 2547 372 Sum 4891 4033 1135 161779 121797 17789 bravais-lattice index = 14 lattice parameter (alat) = 14.7947 a.u. unit-cell volume = 1642.4005 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.794665 celldm(2)= 1.000000 celldm(3)= 0.585643 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.585643 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.707525 ) PseudoPot. # 1 for As read from file: /home/autes/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 PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Sr read from file: /home/autes/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 As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2845874), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5691748), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8537623), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2845874), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5691748), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8537623), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2845874), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5691748), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8537623), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2845874), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5691748), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8537623), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 161779 G-vectors FFT dimensions: ( 90, 90, 50) Smooth grid: 121797 G-vectors FFT dimensions: ( 80, 80, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 646, 86) NL pseudopotentials 0.92 Mb ( 323, 186) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3372) G-vector shells 0.01 Mb ( 1547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.39 Mb ( 646, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.95764, renormalised to 72.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 44.0 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.9 total cpu time spent up to now is 81.1 secs total energy = -564.50099530 Ry Harris-Foulkes estimate = -564.65461048 Ry estimated scf accuracy < 0.43993339 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 2.4 total cpu time spent up to now is 96.0 secs total energy = -564.53777719 Ry Harris-Foulkes estimate = -564.54756129 Ry estimated scf accuracy < 0.05093609 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 6.3 total cpu time spent up to now is 116.6 secs total energy = -564.54277924 Ry Harris-Foulkes estimate = -564.54297876 Ry estimated scf accuracy < 0.01059431 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 4.1 total cpu time spent up to now is 132.5 secs total energy = -564.54339139 Ry Harris-Foulkes estimate = -564.54332100 Ry estimated scf accuracy < 0.00039127 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 5.6 total cpu time spent up to now is 151.6 secs total energy = -564.54341019 Ry Harris-Foulkes estimate = -564.54342973 Ry estimated scf accuracy < 0.00009781 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.36E-07, avg # of iterations = 4.1 total cpu time spent up to now is 169.1 secs total energy = -564.54343105 Ry Harris-Foulkes estimate = -564.54343110 Ry estimated scf accuracy < 0.00001475 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 183.5 secs total energy = -564.54343280 Ry Harris-Foulkes estimate = -564.54343312 Ry estimated scf accuracy < 0.00000167 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 202.7 secs total energy = -564.54343317 Ry Harris-Foulkes estimate = -564.54343364 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 218.1 secs total energy = -564.54343340 Ry Harris-Foulkes estimate = -564.54343338 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 3.1 total cpu time spent up to now is 236.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15185 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2737 -29.2737 -29.2595 -29.2595 -29.2595 -29.2595 -17.8368 -17.8368 -17.8366 -17.8366 -17.8243 -17.8243 -17.6687 -17.6687 -17.6643 -17.6643 -17.6619 -17.6619 -17.6526 -17.6526 -17.6403 -17.6403 -17.6266 -17.6266 -12.1177 -12.1177 -12.1111 -12.1111 -12.0460 -12.0460 -11.0428 -11.0428 -11.0346 -11.0346 -10.9513 -10.9513 -10.9153 -10.9153 -10.8759 -10.8759 -10.8438 -10.8438 -3.5520 -3.5520 -3.1595 -3.1595 -2.8737 -2.8737 3.7018 3.7018 3.7870 3.7870 4.1087 4.1087 4.1695 4.1695 4.9881 4.9881 5.4844 5.4844 5.5581 5.5581 5.6714 5.6714 5.8522 5.8522 6.6844 6.6844 7.1929 7.1929 8.0517 8.0517 8.0829 8.0829 8.8655 8.8655 8.8790 8.8790 9.5202 9.5202 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 0.0000 0.0000 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 0.2846 ( 15209 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2732 -29.2732 -29.2590 -29.2590 -29.2590 -29.2590 -17.8372 -17.8369 -17.8368 -17.8368 -17.8247 -17.8247 -17.6691 -17.6691 -17.6644 -17.6644 -17.6625 -17.6622 -17.6529 -17.6529 -17.6406 -17.6406 -17.6267 -17.6266 -12.1187 -12.1187 -12.1136 -12.1126 -12.0516 -12.0516 -11.0382 -11.0382 -11.0353 -11.0353 -10.9595 -10.9580 -10.9257 -10.9257 -10.8885 -10.8885 -10.8459 -10.8458 -3.4530 -3.4530 -3.1167 -3.1167 -2.9113 -2.9113 3.8863 3.8863 3.9628 3.9827 4.1919 4.1919 4.2579 4.2728 4.7238 4.7238 4.9121 4.9121 4.9335 4.9335 5.4003 5.4003 5.5319 5.5321 7.4093 7.4093 7.9608 7.9608 7.9764 7.9972 8.0243 8.0243 8.6723 8.6843 8.6843 8.6876 9.5297 9.5309 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 0.0000 0.0000 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 0.5692 ( 15190 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2722 -29.2722 -29.2581 -29.2581 -29.2581 -29.2581 -17.8377 -17.8374 -17.8370 -17.8370 -17.8253 -17.8253 -17.6697 -17.6697 -17.6645 -17.6645 -17.6635 -17.6631 -17.6533 -17.6533 -17.6411 -17.6411 -17.6267 -17.6266 -12.1208 -12.1208 -12.1179 -12.1168 -12.0634 -12.0634 -11.0397 -11.0397 -11.0284 -11.0284 -10.9755 -10.9740 -10.9456 -10.9456 -10.9102 -10.9102 -10.8483 -10.8482 -3.2401 -3.2401 -3.0297 -3.0297 -2.9859 -2.9859 3.6880 3.6880 4.0894 4.0894 4.1936 4.1936 4.2609 4.2939 4.5389 4.5389 4.6145 4.6520 4.7866 4.7866 5.1336 5.1336 5.2531 5.2646 7.6794 7.6794 7.6811 7.7061 8.1640 8.1640 8.3884 8.3884 8.4225 8.4269 9.1111 9.1113 9.1295 9.1802 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 0.0000 0.0000 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 0.0000-0.8538 ( 15214 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2716 -29.2716 -29.2576 -29.2576 -29.2576 -29.2576 -17.8379 -17.8379 -17.8372 -17.8372 -17.8256 -17.8256 -17.6700 -17.6700 -17.6647 -17.6647 -17.6638 -17.6638 -17.6535 -17.6535 -17.6413 -17.6413 -17.6266 -17.6266 -12.1221 -12.1221 -12.1196 -12.1196 -12.0696 -12.0696 -11.0432 -11.0432 -11.0237 -11.0237 -10.9831 -10.9831 -10.9552 -10.9552 -10.9191 -10.9191 -10.8488 -10.8488 -3.1212 -3.1212 -3.0232 -3.0232 -2.9887 -2.9887 3.2909 3.2909 3.7724 3.7724 4.2958 4.2958 4.3988 4.3988 4.7287 4.7287 4.8195 4.8195 4.9213 4.9213 5.0284 5.0284 5.1473 5.1473 7.4371 7.4371 7.4396 7.4396 8.1705 8.1705 8.2182 8.2182 8.5887 8.5887 9.0412 9.0412 9.0879 9.0879 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 0.0000 0.0000 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 0.2887-0.0000 ( 15221 PWs) bands (ev): -45.7675 -45.7675 -45.7644 -45.7644 -45.7644 -45.7644 -29.2719 -29.2719 -29.2613 -29.2613 -29.2596 -29.2596 -17.8369 -17.8369 -17.8365 -17.8364 -17.8245 -17.8245 -17.6689 -17.6689 -17.6641 -17.6641 -17.6620 -17.6620 -17.6524 -17.6524 -17.6404 -17.6404 -17.6269 -17.6268 -12.1140 -12.1138 -12.1048 -12.1046 -12.0548 -12.0547 -11.0384 -11.0348 -11.0248 -11.0194 -10.9557 -10.9533 -10.9167 -10.9165 -10.8820 -10.8806 -10.8577 -10.8559 -3.4639 -3.4631 -3.1757 -3.1737 -2.9453 -2.9441 3.4293 3.4415 3.5849 3.5990 4.4394 4.4471 4.5993 4.6110 4.8966 4.8982 5.0680 5.0743 5.4930 5.4957 5.5392 5.5462 5.7085 5.7090 7.2961 7.2978 7.6604 7.6657 8.0146 8.0297 8.2268 8.2416 9.0780 9.0780 9.0837 9.0919 9.1933 9.1976 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 0.0000 0.0000 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 0.2846 ( 15229 PWs) bands (ev): -45.7675 -45.7675 -45.7644 -45.7644 -45.7644 -45.7644 -29.2714 -29.2714 -29.2608 -29.2608 -29.2591 -29.2591 -17.8372 -17.8371 -17.8366 -17.8365 -17.8249 -17.8249 -17.6693 -17.6691 -17.6642 -17.6642 -17.6625 -17.6623 -17.6527 -17.6526 -17.6408 -17.6407 -17.6269 -17.6269 -12.1155 -12.1152 -12.1073 -12.1063 -12.0598 -12.0596 -11.0371 -11.0310 -11.0253 -11.0171 -10.9620 -10.9591 -10.9279 -10.9276 -10.8934 -10.8917 -10.8610 -10.8592 -3.3802 -3.3793 -3.1316 -3.1298 -2.9630 -2.9616 3.5930 3.6138 3.7063 3.7209 4.3783 4.3794 4.6032 4.6305 4.6598 4.6787 4.8998 4.9152 4.9573 4.9695 5.3476 5.3742 5.4609 5.5030 7.7217 7.7316 7.9140 7.9242 8.1933 8.2063 8.3201 8.3432 8.5953 8.6027 8.8765 8.8915 9.3000 9.3242 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 0.0000 0.0000 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 0.5692 ( 15199 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2704 -29.2704 -29.2599 -29.2599 -29.2581 -29.2581 -17.8376 -17.8374 -17.8368 -17.8368 -17.8256 -17.8256 -17.6699 -17.6697 -17.6644 -17.6643 -17.6633 -17.6632 -17.6530 -17.6530 -17.6413 -17.6411 -17.6269 -17.6269 -12.1187 -12.1183 -12.1117 -12.1108 -12.0703 -12.0701 -11.0376 -11.0313 -11.0219 -11.0118 -10.9758 -10.9719 -10.9498 -10.9494 -10.9128 -10.9108 -10.8649 -10.8633 -3.2035 -3.2027 -3.0400 -3.0388 -2.9998 -2.9984 3.6685 3.6717 3.7683 3.7768 4.0458 4.0772 4.2727 4.2769 4.6169 4.6795 4.8274 4.8415 4.8633 4.9011 5.1155 5.1644 5.2284 5.2751 7.6996 7.7077 7.9543 7.9805 8.2069 8.2227 8.3125 8.3382 8.3856 8.4083 8.9820 9.0065 9.3317 9.3490 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 0.0000 0.0000 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 0.2887-0.8538 ( 15206 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2698 -29.2698 -29.2594 -29.2594 -29.2576 -29.2576 -17.8377 -17.8377 -17.8370 -17.8370 -17.8259 -17.8259 -17.6701 -17.6701 -17.6646 -17.6645 -17.6638 -17.6637 -17.6533 -17.6532 -17.6415 -17.6414 -17.6269 -17.6269 -12.1203 -12.1201 -12.1137 -12.1135 -12.0757 -12.0756 -11.0397 -11.0347 -11.0190 -11.0091 -10.9829 -10.9783 -10.9604 -10.9601 -10.9207 -10.9183 -10.8660 -10.8644 -3.1081 -3.1081 -3.0187 -3.0186 -2.9926 -2.9925 3.3630 3.3647 3.5529 3.5555 4.3334 4.4029 4.4232 4.4702 4.5350 4.5935 4.7269 4.7584 4.8336 4.8476 5.1032 5.1259 5.2084 5.2093 7.6357 7.6450 7.8512 7.8858 8.0383 8.0393 8.1558 8.1630 8.4059 8.4255 8.9715 8.9849 9.6076 9.6137 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 0.0000 0.0000 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 0.0000 ( 15230 PWs) bands (ev): -45.7675 -45.7675 -45.7645 -45.7645 -45.7644 -45.7644 -29.2690 -29.2690 -29.2643 -29.2643 -29.2596 -29.2596 -17.8370 -17.8370 -17.8363 -17.8363 -17.8245 -17.8245 -17.6690 -17.6690 -17.6639 -17.6639 -17.6621 -17.6621 -17.6522 -17.6522 -17.6405 -17.6405 -17.6270 -17.6270 -12.1123 -12.1123 -12.0896 -12.0896 -12.0700 -12.0700 -11.0337 -11.0337 -10.9932 -10.9932 -10.9714 -10.9714 -10.9124 -10.9124 -10.8956 -10.8956 -10.8656 -10.8656 -3.3020 -3.3020 -3.2391 -3.2391 -3.0398 -3.0398 3.2715 3.2715 3.7791 3.7791 3.9192 3.9192 4.9220 4.9220 5.1016 5.1016 5.2260 5.2260 5.3779 5.3779 5.5011 5.5011 5.5722 5.5722 7.6228 7.6228 7.7269 7.7269 7.8780 7.8780 8.8046 8.8046 8.8863 8.8863 9.0462 9.0463 9.3171 9.3171 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 0.0000 0.0000 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 0.2846 ( 15188 PWs) bands (ev): -45.7675 -45.7675 -45.7644 -45.7644 -45.7644 -45.7644 -29.2684 -29.2684 -29.2638 -29.2638 -29.2591 -29.2591 -17.8372 -17.8371 -17.8364 -17.8363 -17.8249 -17.8249 -17.6694 -17.6691 -17.6640 -17.6639 -17.6624 -17.6624 -17.6524 -17.6524 -17.6409 -17.6406 -17.6271 -17.6270 -12.1142 -12.1137 -12.0933 -12.0917 -12.0745 -12.0733 -11.0334 -11.0304 -10.9960 -10.9911 -10.9755 -10.9732 -10.9243 -10.9231 -10.9046 -10.9045 -10.8725 -10.8716 -3.2549 -3.2541 -3.1815 -3.1795 -3.0315 -3.0280 3.4282 3.4472 3.7960 3.7978 3.8838 3.8946 4.8359 4.8631 4.8750 4.9083 4.9297 4.9586 5.1999 5.2028 5.2032 5.2486 5.3984 5.4990 7.7838 7.7997 7.9813 7.9844 8.1395 8.1479 8.6526 8.6680 8.8286 8.8449 9.0777 9.1110 9.2542 9.2569 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 0.0000 0.0000 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 0.5692 ( 15196 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2674 -29.2674 -29.2628 -29.2628 -29.2581 -29.2581 -17.8375 -17.8374 -17.8367 -17.8366 -17.8258 -17.8258 -17.6700 -17.6698 -17.6643 -17.6642 -17.6632 -17.6632 -17.6528 -17.6528 -17.6414 -17.6412 -17.6272 -17.6271 -12.1178 -12.1173 -12.0993 -12.0977 -12.0827 -12.0815 -11.0319 -11.0286 -11.0014 -10.9938 -10.9829 -10.9792 -10.9463 -10.9440 -10.9191 -10.9185 -10.8819 -10.8810 -3.1534 -3.1518 -3.0617 -3.0595 -3.0162 -3.0121 3.5865 3.5928 3.6373 3.6428 3.8947 3.9470 4.3488 4.3874 4.6334 4.6792 4.8695 4.9032 4.9907 5.0342 5.0968 5.0972 5.2625 5.3171 7.7163 7.7186 8.1034 8.1035 8.3962 8.4138 8.4970 8.5297 8.6747 8.6877 8.8508 8.8745 8.8913 8.9082 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 0.0000 0.0000 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 = 0.0000-0.5774-0.8538 ( 15236 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2669 -29.2669 -29.2623 -29.2623 -29.2576 -29.2576 -17.8377 -17.8377 -17.8367 -17.8367 -17.8263 -17.8263 -17.6702 -17.6702 -17.6644 -17.6644 -17.6636 -17.6636 -17.6530 -17.6530 -17.6416 -17.6416 -17.6273 -17.6273 -12.1195 -12.1195 -12.1017 -12.1017 -12.0864 -12.0864 -11.0309 -11.0309 -11.0023 -11.0023 -10.9840 -10.9840 -10.9548 -10.9548 -10.9237 -10.9237 -10.8846 -10.8846 -3.0950 -3.0950 -3.0115 -3.0115 -2.9990 -2.9990 3.4051 3.4051 3.4746 3.4746 4.1325 4.1325 4.3963 4.3963 4.6593 4.6593 4.8003 4.8003 4.9357 4.9357 4.9895 4.9895 5.2299 5.2299 7.6145 7.6145 8.0632 8.0632 8.2673 8.2673 8.4462 8.4462 8.6206 8.6206 8.8775 8.8775 9.1131 9.1131 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 0.0000 0.0000 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 0.4330-0.0000 ( 15197 PWs) bands (ev): -45.7675 -45.7675 -45.7644 -45.7644 -45.7644 -45.7644 -29.2690 -29.2690 -29.2643 -29.2643 -29.2596 -29.2596 -17.8370 -17.8370 -17.8363 -17.8363 -17.8245 -17.8245 -17.6689 -17.6689 -17.6639 -17.6639 -17.6620 -17.6620 -17.6522 -17.6522 -17.6405 -17.6405 -17.6270 -17.6270 -12.1112 -12.1112 -12.0915 -12.0915 -12.0692 -12.0692 -11.0307 -11.0307 -11.0010 -11.0010 -10.9669 -10.9669 -10.9124 -10.9124 -10.8936 -10.8936 -10.8671 -10.8671 -3.3299 -3.3299 -3.1918 -3.1918 -3.0594 -3.0594 3.4313 3.4313 3.5269 3.5269 3.9546 3.9546 5.0082 5.0082 5.0559 5.0559 5.2119 5.2119 5.4072 5.4072 5.5314 5.5314 5.5878 5.5878 7.6009 7.6009 7.7979 7.7979 7.8563 7.8563 8.5031 8.5031 8.8208 8.8208 9.0912 9.0912 9.4821 9.6218 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 0.0000 0.0000 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 0.4330 0.2846 ( 15200 PWs) bands (ev): -45.7675 -45.7675 -45.7644 -45.7644 -45.7644 -45.7644 -29.2685 -29.2685 -29.2638 -29.2638 -29.2591 -29.2591 -17.8372 -17.8371 -17.8364 -17.8364 -17.8250 -17.8250 -17.6693 -17.6692 -17.6640 -17.6640 -17.6624 -17.6624 -17.6524 -17.6524 -17.6408 -17.6407 -17.6271 -17.6270 -12.1131 -12.1129 -12.0946 -12.0938 -12.0735 -12.0728 -11.0305 -11.0269 -11.0024 -11.0020 -10.9695 -10.9692 -10.9239 -10.9234 -10.9029 -10.9029 -10.8735 -10.8733 -3.2737 -3.2724 -3.1456 -3.1454 -3.0469 -3.0457 3.5482 3.5513 3.6204 3.6313 3.9205 3.9281 4.8055 4.8559 4.8859 4.9089 4.9915 5.0450 5.0728 5.1240 5.2791 5.2973 5.4466 5.4736 7.9052 7.9140 7.9623 7.9656 8.0052 8.0063 8.7731 8.7773 8.9330 8.9426 9.1354 9.1377 9.2404 9.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.4330 0.5692 ( 15213 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2674 -29.2674 -29.2627 -29.2627 -29.2581 -29.2581 -17.8375 -17.8374 -17.8367 -17.8366 -17.8258 -17.8258 -17.6699 -17.6698 -17.6643 -17.6642 -17.6633 -17.6633 -17.6528 -17.6528 -17.6414 -17.6413 -17.6272 -17.6271 -12.1169 -12.1166 -12.1003 -12.0995 -12.0819 -12.0811 -11.0287 -11.0249 -11.0070 -11.0060 -10.9767 -10.9756 -10.9456 -10.9441 -10.9175 -10.9173 -10.8826 -10.8825 -3.1565 -3.1553 -3.0494 -3.0492 -3.0228 -3.0215 3.5679 3.5755 3.6870 3.6903 3.8496 3.8705 4.4715 4.4849 4.6105 4.6334 4.8437 4.8531 4.9545 4.9699 5.0881 5.1027 5.3048 5.3241 7.8613 7.8628 8.1040 8.1096 8.2355 8.2378 8.5690 8.5697 8.6424 8.6449 8.9519 8.9590 9.0759 9.0803 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 0.0000 0.0000 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 0.4330-0.8538 ( 15208 PWs) bands (ev): -45.7674 -45.7674 -45.7644 -45.7644 -45.7644 -45.7644 -29.2669 -29.2669 -29.2622 -29.2622 -29.2577 -29.2577 -17.8376 -17.8376 -17.8368 -17.8368 -17.8263 -17.8263 -17.6702 -17.6702 -17.6644 -17.6644 -17.6637 -17.6637 -17.6530 -17.6530 -17.6416 -17.6416 -17.6272 -17.6272 -12.1188 -12.1188 -12.1029 -12.1029 -12.0859 -12.0859 -11.0276 -11.0276 -11.0097 -11.0097 -10.9807 -10.9807 -10.9544 -10.9544 -10.9224 -10.9224 -10.8856 -10.8856 -3.0950 -3.0950 -3.0112 -3.0112 -2.9992 -2.9992 3.3952 3.3952 3.5217 3.5217 4.0066 4.0066 4.5490 4.5490 4.6872 4.6872 4.7378 4.7378 4.8289 4.8289 5.0336 5.0336 5.2598 5.2598 7.6760 7.6760 8.1728 8.1728 8.2331 8.2331 8.2961 8.2961 8.6006 8.6007 8.9157 8.9157 9.2129 9.2129 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 0.0000 0.0000 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 6.1837 ev ! total energy = -564.54343341 Ry Harris-Foulkes estimate = -564.54343341 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -294.59557429 Ry hartree contribution = 168.15568798 Ry xc contribution = -134.28582746 Ry ewald contribution = -303.81771963 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaSrAs.save init_run : 11.38s CPU 21.81s WALL ( 1 calls) electrons : 189.04s CPU 193.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 6.26s WALL ( 1 calls) potinit : 0.66s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 160.32s CPU 162.54s WALL ( 11 calls) sum_band : 23.51s CPU 23.75s WALL ( 11 calls) v_of_rho : 0.52s CPU 1.18s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.48s CPU 0.84s WALL ( 11 calls) newd : 4.50s CPU 4.77s WALL ( 11 calls) mix_rho : 0.64s CPU 1.40s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.42s WALL ( 368 calls) cegterg : 154.41s CPU 156.40s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.23s WALL ( 176 calls) addusdens : 1.93s CPU 1.95s WALL ( 11 calls) Called by *egterg: h_psi : 85.81s CPU 87.13s WALL ( 876 calls) s_psi : 8.26s CPU 8.34s WALL ( 876 calls) g_psi : 0.22s CPU 0.22s WALL ( 684 calls) cdiaghg : 35.74s CPU 35.62s WALL ( 844 calls) cegterg:over : 11.67s CPU 11.54s WALL ( 684 calls) cegterg:upda : 4.94s CPU 5.14s WALL ( 684 calls) cegterg:last : 2.39s CPU 2.44s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 68.13s CPU 68.58s WALL ( 876 calls) h_psi:vnl : 17.39s CPU 18.17s WALL ( 876 calls) add_vuspsi : 7.05s CPU 7.33s WALL ( 876 calls) General routines calbec : 14.19s CPU 14.66s WALL ( 1052 calls) fft : 1.15s CPU 1.91s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 75.75s CPU 75.93s WALL ( 187216 calls) interpolate : 0.31s CPU 0.34s WALL ( 88 calls) Parallel routines fft_scatter : 47.59s CPU 47.18s WALL ( 187639 calls) PWSCF : 3m31.75s CPU 4m11.39s WALL This run was terminated on: 15:56:29 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=