Program PWSCF v.5.1.1 starts on 28Jul2015 at 4:26:50 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 23 12 3 2073 807 129 Max 24 13 4 2088 826 150 Sum 745 397 121 66507 26079 4519 bravais-lattice index = 14 lattice parameter (alat) = 5.7259 a.u. unit-cell volume = 663.7157 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 5.725870 celldm(2)= 1.000000 celldm(3)= 4.082508 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 4.082508 ) 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 0.244947 ) PseudoPot. # 1 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 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 C 4.00 12.01070 C( 1.00) Si 4.00 28.08550 Si( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0816492), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0816492), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0816492), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0816492), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0816492), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0816492), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0816492), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0816492), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0816492), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0816492), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0816492), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0816492), wk = 0.0164609 k( 25) = ( 0.0000000 -0.1283001 0.0816492), wk = 0.0246914 k( 26) = ( 0.0000000 -0.2566001 0.0816492), wk = 0.0246914 k( 27) = ( 0.0000000 -0.3849002 0.0816492), wk = 0.0246914 k( 28) = ( 0.0000000 -0.5132002 0.0816492), wk = 0.0246914 k( 29) = ( -0.1111111 -0.3207501 0.0816492), wk = 0.0493827 k( 30) = ( -0.1111111 -0.4490502 0.0816492), wk = 0.0493827 k( 31) = ( -0.2222222 -0.5132002 0.0816492), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 -0.1111111 0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 -0.2222222 0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 -0.4444444 0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 -0.2222222 0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 -0.3333333 0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 -0.3333333 0.3333333), wk = 0.0493827 Dense grid: 66507 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 26079 G-vectors FFT dimensions: ( 25, 25, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 230, 48) NL pseudopotentials 0.25 Mb ( 115, 140) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2088) G-vector shells 0.01 Mb ( 979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 230, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.21 Mb ( 140, 2, 48) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.99704, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 9.6 secs total energy = -113.24397708 Ry Harris-Foulkes estimate = -114.08572174 Ry estimated scf accuracy < 2.26546032 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12.4 secs total energy = -113.29409741 Ry Harris-Foulkes estimate = -113.42552017 Ry estimated scf accuracy < 0.31689415 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 2.8 total cpu time spent up to now is 16.5 secs total energy = -113.36372000 Ry Harris-Foulkes estimate = -113.37140604 Ry estimated scf accuracy < 0.03527161 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 3.7 total cpu time spent up to now is 20.4 secs total energy = -113.36699725 Ry Harris-Foulkes estimate = -113.36782232 Ry estimated scf accuracy < 0.00834451 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.1 total cpu time spent up to now is 23.4 secs total energy = -113.36705253 Ry Harris-Foulkes estimate = -113.36736200 Ry estimated scf accuracy < 0.00102586 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 5.3 total cpu time spent up to now is 27.5 secs total energy = -113.36698653 Ry Harris-Foulkes estimate = -113.36712630 Ry estimated scf accuracy < 0.00034033 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs total energy = -113.36702520 Ry Harris-Foulkes estimate = -113.36703895 Ry estimated scf accuracy < 0.00003703 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.2 secs total energy = -113.36703411 Ry Harris-Foulkes estimate = -113.36704877 Ry estimated scf accuracy < 0.00004437 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 1.4 total cpu time spent up to now is 38.0 secs total energy = -113.36703216 Ry Harris-Foulkes estimate = -113.36703693 Ry estimated scf accuracy < 0.00000984 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.8 secs total energy = -113.36703421 Ry Harris-Foulkes estimate = -113.36703443 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.4 secs total energy = -113.36703426 Ry Harris-Foulkes estimate = -113.36703428 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3217 PWs) bands (ev): -5.7065 -5.7065 -4.9014 -4.9014 -4.8865 -4.8865 -2.7422 -2.7422 -2.6896 -2.6896 2.3610 2.3610 2.4264 2.4264 6.9334 6.9334 6.9426 6.9426 8.9870 8.9870 9.0029 9.0029 9.1384 9.1384 9.1540 9.1540 9.6667 9.6667 9.6792 9.6792 9.7079 9.7079 9.7203 9.7203 10.1206 10.1206 10.1729 10.1729 10.1813 10.1813 15.6553 15.6553 16.1120 16.1120 16.7446 16.7446 16.8634 16.8634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0816 ( 3224 PWs) bands (ev): -5.6191 -5.6191 -5.3355 -5.3355 -4.2856 -4.2856 -3.5379 -3.5379 -2.0379 -2.0379 1.4274 1.4274 3.7792 3.7792 5.3350 5.3350 8.4508 8.4508 8.9568 8.9568 8.9728 8.9728 9.2401 9.2401 9.2551 9.2551 9.4459 9.4459 9.4597 9.4597 9.6407 9.6407 9.9166 9.9166 9.9276 9.9276 10.1125 10.1125 10.1222 10.1222 15.6428 15.6428 16.2193 16.2193 16.4827 16.4828 17.1023 17.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3255 PWs) bands (ev): -5.4842 -5.4842 -4.6834 -4.6832 -4.6682 -4.6680 -2.5432 -2.5419 -2.4903 -2.4890 2.5409 2.5414 2.6070 2.6075 6.8915 6.8954 6.9350 6.9384 7.8308 7.8340 8.1888 8.1926 8.5684 8.5684 8.5921 8.5984 8.9051 8.9051 9.1544 9.1561 9.1760 9.1800 9.3233 9.3268 9.7667 9.7668 9.9836 9.9879 10.0082 10.0088 15.8318 15.8344 16.1166 16.1218 16.4256 16.4260 16.9680 16.9733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0816 ( 3242 PWs) bands (ev): -5.3974 -5.3973 -5.1146 -5.1145 -4.0719 -4.0715 -3.3289 -3.3282 -1.8508 -1.8487 1.6306 1.6321 3.9223 3.9230 5.4178 5.4198 7.8109 7.8138 8.2134 8.2177 8.2963 8.2994 8.5208 8.5246 8.6291 8.6291 8.7448 8.7449 8.9207 8.9221 9.4565 9.4585 9.4654 9.4698 9.4889 9.4894 9.7656 9.7674 10.0836 10.0836 15.8502 15.8551 16.0203 16.0208 16.6005 16.6006 16.7906 16.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3257 PWs) bands (ev): -4.8270 -4.8269 -4.0420 -4.0416 -4.0242 -4.0239 -1.9703 -1.9676 -1.9140 -1.9114 3.0024 3.0024 3.0721 3.0724 5.5362 5.5382 5.8222 5.8225 6.1416 6.1449 6.6293 6.6297 7.3477 7.3506 7.8248 7.8249 7.9578 7.9635 8.1296 8.1365 8.3186 8.3187 8.4286 8.4287 9.4324 9.4325 9.5312 9.5372 9.5600 9.5607 14.2731 14.2739 14.8148 14.8181 15.1658 15.1705 16.4085 16.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0816 ( 3255 PWs) bands (ev): -4.7429 -4.7429 -4.4608 -4.4608 -3.4480 -3.4471 -2.7151 -2.7138 -1.3224 -1.3180 2.2102 2.2129 4.1788 4.1818 5.0643 5.0680 5.6666 5.6712 6.5838 6.5887 6.7180 6.7239 7.0371 7.0418 7.4061 7.4076 7.8981 7.8982 8.0546 8.0546 8.7159 8.7161 8.8076 8.8077 9.0729 9.0729 9.5330 9.5348 9.7330 9.7330 14.4032 14.4032 14.6026 14.6082 15.3713 15.3746 16.0122 16.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3260 PWs) bands (ev): -3.7759 -3.7755 -3.0420 -3.0414 -2.9955 -2.9955 -1.1771 -1.1725 -1.0692 -1.0655 2.8391 2.8393 3.0132 3.0141 3.5153 3.5154 4.4614 4.4658 4.7230 4.7279 5.2824 5.2888 5.4554 5.4593 7.1980 7.1981 7.7412 7.7427 7.7669 7.7669 7.8156 7.8159 8.1420 8.1425 8.8001 8.8039 9.0112 9.0112 9.0938 9.0939 12.8808 12.8808 13.7513 13.7530 14.0902 14.0938 15.2210 15.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0816 ( 3260 PWs) bands (ev): -3.7010 -3.7007 -3.4131 -3.4128 -2.4966 -2.4951 -1.7642 -1.7624 -0.6472 -0.6407 2.7608 2.7617 3.1859 3.1863 3.4089 3.4096 4.0917 4.0986 4.6973 4.6988 5.3735 5.3767 6.2179 6.2253 7.0611 7.0647 7.2689 7.2690 7.4636 7.4636 8.0807 8.0860 8.2260 8.2262 8.6156 8.6157 9.0202 9.0237 9.3146 9.3146 13.0088 13.0102 13.5849 13.5898 14.2687 14.2708 15.1861 15.1895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3270 PWs) bands (ev): -2.4932 -2.4920 -1.9977 -1.9969 -1.7386 -1.7378 -0.9187 -0.9147 -0.5018 -0.4986 1.6645 1.6651 1.9963 1.9972 2.3017 2.3031 3.1412 3.1419 3.4530 3.4545 5.5280 5.5330 5.8464 5.8530 6.8557 6.8557 6.9491 6.9554 7.4572 7.4572 7.4760 7.4761 7.6510 7.6546 8.6850 8.6857 8.7497 8.7497 8.8193 8.8193 12.1884 12.1888 13.1948 13.1953 13.4853 13.4865 14.5321 14.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0816 ( 3267 PWs) bands (ev): -2.4623 -2.4615 -2.1108 -2.1096 -1.6506 -1.6486 -0.8149 -0.8132 -0.6203 -0.6161 1.5812 1.5823 1.9638 1.9644 2.5807 2.5808 2.8793 2.8793 3.7814 3.7843 4.8187 4.8268 6.2705 6.2736 6.9237 6.9238 7.1390 7.1390 7.2245 7.2255 7.7055 7.7056 7.8965 7.8966 8.3471 8.3471 8.3912 8.3923 9.0552 9.0552 12.1348 12.1364 13.1296 13.1322 13.7215 13.7221 14.6605 14.6606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3260 PWs) bands (ev): -5.0442 -5.0441 -4.2529 -4.2526 -4.2372 -4.2369 -2.1556 -2.1532 -2.1019 -2.0996 2.8708 2.8713 2.9359 2.9363 6.4382 6.4415 6.4990 6.5038 6.5661 6.5703 6.8213 6.8283 7.6660 7.6675 7.8935 7.8977 7.9838 7.9891 8.1217 8.1302 8.6313 8.6378 8.9672 8.9734 9.0037 9.0086 9.3204 9.3231 9.9004 9.9017 15.6636 15.6662 15.7040 15.7064 15.9982 16.0005 16.2571 16.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0816 ( 3255 PWs) bands (ev): -4.9584 -4.9583 -4.6784 -4.6783 -3.6494 -3.6487 -2.9211 -2.9198 -1.4886 -1.4849 2.0195 2.0219 4.1432 4.1451 5.4235 5.4278 6.5317 6.5370 6.9236 6.9295 7.1865 7.1894 7.3016 7.3086 7.5801 7.5808 8.1447 8.1480 8.4034 8.4081 8.6733 8.6777 8.9864 8.9927 9.1260 9.1309 9.4320 9.4347 9.6653 9.6687 15.6180 15.6212 15.8355 15.8376 16.0386 16.0424 16.2435 16.2483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3264 PWs) bands (ev): -4.1871 -4.1867 -3.4227 -3.4223 -3.4015 -3.4010 -1.4470 -1.4433 -1.3859 -1.3823 3.2463 3.2476 3.2752 3.2759 4.5878 4.5892 4.9310 4.9360 5.2526 5.2567 5.5788 5.5852 6.1267 6.1287 6.9652 6.9684 7.2924 7.2980 7.5638 7.5702 7.9294 7.9341 8.1600 8.1657 8.3840 8.3879 8.7029 8.7102 9.4137 9.4163 14.2042 14.2078 14.9466 14.9488 15.2081 15.2121 15.8411 15.8425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0816 ( 3258 PWs) bands (ev): -4.1059 -4.1057 -3.8266 -3.8263 -2.8494 -2.8482 -2.1376 -2.1357 -0.8589 -0.8531 2.6886 2.6912 3.9869 3.9901 4.2255 4.2272 4.7525 4.7586 5.6683 5.6703 5.8382 5.8404 6.1925 6.2009 6.8432 6.8487 7.0184 7.0249 7.2533 7.2578 7.8536 7.8615 8.1574 8.1636 8.6713 8.6773 8.7985 8.8019 9.3890 9.3901 14.3640 14.3674 14.7923 14.7962 15.2725 15.2755 15.7990 15.8015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3277 PWs) bands (ev): -2.9902 -2.9892 -2.3301 -2.3292 -2.2385 -2.2377 -0.7860 -0.7807 -0.5912 -0.5868 2.3109 2.3125 2.6278 2.6287 2.6910 2.6915 3.8438 3.8461 4.3021 4.3049 5.1402 5.1466 5.5296 5.5366 6.1476 6.1527 6.6436 6.6490 6.7553 6.7623 7.6821 7.6866 7.7388 7.7426 7.9814 7.9822 8.4531 8.4596 8.8361 8.8394 13.1021 13.1053 14.1977 14.2005 14.5197 14.5225 15.2197 15.2204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0816 ( 3276 PWs) bands (ev): -2.9274 -2.9266 -2.6322 -2.6313 -1.8527 -1.8508 -1.1314 -1.1291 -0.4012 -0.3945 2.3204 2.3212 2.5636 2.5645 2.9302 2.9305 3.7057 3.7067 4.3259 4.3330 4.5604 4.5650 6.2403 6.2450 6.4034 6.4095 6.4418 6.4504 6.9459 6.9515 7.0855 7.0914 7.9708 7.9785 8.0090 8.0165 8.3197 8.3238 8.8157 8.8171 13.1912 13.1947 14.0853 14.0879 14.5595 14.5627 15.4385 15.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3286 PWs) bands (ev): -1.9437 -1.9432 -1.7244 -1.7225 -1.1465 -1.1447 -1.0918 -1.0910 -0.5160 -0.5140 1.5351 1.5363 2.1121 2.1135 2.6058 2.6066 2.7677 2.7689 3.1321 3.1323 5.6404 5.6469 5.9004 5.9064 6.0533 6.0591 6.3712 6.3731 6.8902 6.9012 6.9666 6.9740 7.2985 7.2993 7.8109 7.8111 8.1734 8.1777 8.8395 8.8429 12.7935 12.7964 13.8935 13.8967 14.2752 14.2767 14.9373 14.9379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0816 ( 3288 PWs) bands (ev): -1.9554 -1.9547 -1.6375 -1.6351 -1.4143 -1.4117 -0.8338 -0.8323 -0.5715 -0.5693 1.6241 1.6252 1.9695 1.9700 2.3021 2.3031 2.9328 2.9341 3.4999 3.5009 5.2600 5.2647 5.9599 5.9669 6.0485 6.0545 6.3155 6.3228 6.6085 6.6112 7.1967 7.1996 7.6642 7.6739 7.8784 7.8804 8.3216 8.3254 8.5346 8.5376 12.6399 12.6432 13.8890 13.8908 14.3043 14.3076 15.1532 15.1549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3294 PWs) bands (ev): -3.1708 -3.1699 -2.4546 -2.4541 -2.4354 -2.4341 -0.7488 -0.7438 -0.6974 -0.6923 2.9078 2.9087 3.0464 3.0474 3.6780 3.6801 3.7816 3.7823 4.6714 4.6727 5.0479 5.0530 5.2975 5.3007 5.7729 5.7806 5.9734 5.9797 6.5613 6.5682 6.8624 6.8706 7.0342 7.0376 8.2631 8.2657 8.2685 8.2708 8.8175 8.8194 14.2618 14.2637 14.5972 14.5981 14.8717 14.8728 15.4064 15.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0816 ( 3278 PWs) bands (ev): -3.0938 -3.0930 -2.8322 -2.8313 -1.9245 -1.9228 -1.3192 -1.3162 -0.3182 -0.3110 2.9486 2.9499 3.1164 3.1167 3.3891 3.3905 4.1221 4.1234 4.5265 4.5307 4.5948 4.6003 5.5134 5.5186 5.7910 5.7956 6.3104 6.3161 6.5019 6.5080 6.9089 6.9153 7.3889 7.3922 7.5800 7.5848 8.3003 8.3039 8.9275 8.9281 14.2354 14.2367 14.5541 14.5562 15.0738 15.0744 15.7743 15.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3295 PWs) bands (ev): -1.9409 -1.9388 -1.4612 -1.4588 -1.3000 -1.2975 -0.6036 -0.5990 -0.3839 -0.3786 2.2111 2.2124 2.5149 2.5160 2.7507 2.7528 3.0777 3.0787 3.6596 3.6608 4.5079 4.5099 4.8429 4.8484 5.1486 5.1552 5.9188 5.9229 6.1636 6.1661 6.4380 6.4426 6.7620 6.7681 7.7011 7.7073 7.9012 7.9038 8.4392 8.4418 13.4099 13.4106 14.4774 14.4788 14.8704 14.8711 15.4195 15.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0816 ( 3301 PWs) bands (ev): -1.9034 -1.9016 -1.6132 -1.6107 -1.1543 -1.1509 -0.5976 -0.5943 -0.4193 -0.4135 2.1237 2.1254 2.4474 2.4480 2.9264 2.9284 3.1948 3.1954 3.5480 3.5492 4.4736 4.4767 4.9164 4.9222 5.2325 5.2377 5.6447 5.6495 5.9322 5.9384 6.7361 6.7404 6.8554 6.8583 7.7013 7.7031 8.0195 8.0212 8.2926 8.2955 13.4782 13.4786 14.2428 14.2445 14.8004 14.8029 15.5456 15.5471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3306 PWs) bands (ev): -0.9760 -0.9706 -0.9457 -0.9421 -0.8158 -0.8107 -0.7231 -0.7188 -0.7177 -0.7151 2.4240 2.4276 2.4362 2.4364 2.7503 2.7526 3.4044 3.4053 3.4284 3.4292 3.4878 3.4882 4.5421 4.5499 4.5768 4.5830 4.8305 4.8372 5.3829 5.3833 7.1172 7.1203 7.1234 7.1236 7.5502 7.5507 7.7006 7.7038 7.7226 7.7233 13.1368 13.1377 14.6849 14.6867 14.7332 14.7346 15.7838 15.7843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0816 ( 3303 PWs) bands (ev): -0.9719 -0.9665 -0.9410 -0.9372 -0.8158 -0.8106 -0.7292 -0.7257 -0.7237 -0.7218 2.5236 2.5272 2.5389 2.5391 2.7124 2.7146 3.1570 3.1573 3.1762 3.1780 3.6650 3.6656 4.4232 4.4290 4.8614 4.8688 4.8919 4.8979 5.7676 5.7695 6.6115 6.6169 6.6229 6.6248 7.3959 7.3967 8.0827 8.0848 8.0967 8.0980 13.4370 13.4378 14.4036 14.4054 14.4418 14.4433 15.1323 15.1328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1283 0.0816 ( 3242 PWs) bands (ev): -5.3971 -5.3971 -5.1151 -5.1150 -4.0708 -4.0705 -3.3303 -3.3295 -1.8499 -1.8478 1.6289 1.6304 3.9253 3.9258 5.4229 5.4248 7.8585 7.8613 8.0137 8.0160 8.1861 8.1898 8.5737 8.5737 8.8223 8.8275 8.8868 8.8872 9.1101 9.1175 9.1716 9.1717 9.3040 9.3040 9.6814 9.6814 9.7721 9.7721 10.0002 10.0002 15.7905 15.7941 16.2044 16.2048 16.4447 16.4513 16.8810 16.8848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2566 0.0816 ( 3255 PWs) bands (ev): -4.7408 -4.7407 -4.4655 -4.4654 -3.4371 -3.4365 -2.7293 -2.7276 -1.3131 -1.3089 2.1914 2.1937 4.1571 4.1595 5.3203 5.3242 5.8312 5.8355 5.9983 6.0035 6.3927 6.3937 7.3826 7.3906 7.6811 7.6866 7.8651 7.8652 8.1248 8.1249 8.6759 8.6759 8.9284 8.9286 9.1952 9.2011 9.2089 9.2107 9.6916 9.6916 14.2584 14.2590 14.8617 14.8663 15.3421 15.3459 15.8914 15.8959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.0816 ( 3260 PWs) bands (ev): -3.6896 -3.6892 -3.4381 -3.4381 -2.4346 -2.4340 -1.8475 -1.8446 -0.5953 -0.5892 2.6862 2.6865 2.9761 2.9768 3.8261 3.8284 4.0517 4.0518 4.5936 4.5992 5.5725 5.5777 5.9222 5.9271 7.0238 7.0261 7.2542 7.2543 7.4942 7.4942 8.1694 8.1694 8.2810 8.2873 8.6743 8.6743 8.9844 8.9846 9.2960 9.2960 12.8438 12.8451 13.8036 13.8075 14.2942 14.2956 14.9357 14.9395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5132 0.0816 ( 3267 PWs) bands (ev): -2.4091 -2.4081 -2.2466 -2.2460 -1.2892 -1.2876 -1.2613 -1.2595 -0.4585 -0.4544 1.6602 1.6617 2.1148 2.1151 2.3318 2.3320 2.7409 2.7409 3.9307 3.9346 4.9623 4.9696 6.3029 6.3083 6.8006 6.8030 6.9196 6.9196 7.1477 7.1478 7.7421 7.7429 7.8805 7.8805 8.3637 8.3637 8.6864 8.6882 9.0499 9.0499 12.0202 12.0203 13.2098 13.2106 13.7420 13.7425 14.5273 14.5297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.3208 0.0816 ( 3258 PWs) bands (ev): -4.1024 -4.1021 -3.8342 -3.8339 -2.8312 -2.8303 -2.1618 -2.1595 -0.8433 -0.8377 2.6551 2.6572 3.8187 3.8206 4.5806 4.5819 5.0246 5.0286 5.1391 5.1409 5.7530 5.7600 6.1874 6.1898 6.8447 6.8489 7.2175 7.2249 7.4597 7.4661 7.6874 7.6933 8.0641 8.0688 8.7252 8.7282 8.9046 8.9098 9.2676 9.2714 14.2419 14.2455 15.0294 15.0330 15.2973 15.2997 15.7841 15.7872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4491 0.0816 ( 3276 PWs) bands (ev): -2.9049 -2.9040 -2.6832 -2.6825 -1.7205 -1.7194 -1.3097 -1.3061 -0.3084 -0.3019 2.2580 2.2595 2.5922 2.5932 3.1351 3.1353 3.2719 3.2728 4.5385 4.5468 4.7821 4.7868 6.0663 6.0710 6.2119 6.2172 6.4749 6.4812 7.0782 7.0852 7.2556 7.2614 7.4576 7.4603 8.1499 8.1537 8.4515 8.4548 8.9578 8.9600 13.0245 13.0282 14.2307 14.2321 14.5813 14.5846 15.2487 15.2511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5132 0.0816 ( 3301 PWs) bands (ev): -1.8698 -1.8681 -1.6985 -1.6958 -0.9298 -0.9270 -0.8502 -0.8463 -0.3477 -0.3421 2.2292 2.2311 2.5535 2.5542 2.6963 2.6972 3.0238 3.0247 3.7296 3.7310 4.5187 4.5223 5.0238 5.0305 5.1595 5.1651 5.6701 5.6776 5.7952 5.7975 6.7069 6.7109 7.0881 7.0954 7.4437 7.4471 7.9145 7.9158 8.5165 8.5171 13.6117 13.6129 13.8425 13.8436 15.0207 15.0220 15.7936 15.7966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4137 ev ! total energy = -113.36703427 Ry Harris-Foulkes estimate = -113.36703427 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 30.56355161 Ry hartree contribution = 11.57013793 Ry xc contribution = -49.12596215 Ry ewald contribution = -106.37476167 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SiC.save init_run : 2.78s CPU 3.17s WALL ( 1 calls) electrons : 43.09s CPU 44.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 2.03s WALL ( 1 calls) potinit : 0.08s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 36.46s CPU 37.95s WALL ( 12 calls) sum_band : 5.70s CPU 5.88s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.10s WALL ( 13 calls) newd : 0.48s CPU 0.50s WALL ( 13 calls) mix_rho : 0.08s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 775 calls) cegterg : 35.59s CPU 37.03s WALL ( 372 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.29s WALL ( 372 calls) addusdens : 0.21s CPU 0.21s WALL ( 12 calls) Called by *egterg: h_psi : 26.03s CPU 27.28s WALL ( 1375 calls) s_psi : 1.45s CPU 1.45s WALL ( 1375 calls) g_psi : 0.03s CPU 0.04s WALL ( 972 calls) cdiaghg : 6.42s CPU 6.22s WALL ( 1344 calls) cegterg:over : 1.37s CPU 1.23s WALL ( 972 calls) cegterg:upda : 0.20s CPU 0.51s WALL ( 972 calls) cegterg:last : 0.09s CPU 0.26s WALL ( 372 calls) Called by h_psi: h_psi:vloc : 23.78s CPU 24.68s WALL ( 1375 calls) h_psi:vnl : 2.23s CPU 2.55s WALL ( 1375 calls) add_vuspsi : 0.75s CPU 1.11s WALL ( 1375 calls) General routines calbec : 1.97s CPU 1.86s WALL ( 1747 calls) fft : 0.23s CPU 0.30s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 27.16s CPU 27.63s WALL ( 228704 calls) interpolate : 0.08s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 19.94s CPU 17.73s WALL ( 229191 calls) PWSCF : 48.28s CPU 54.41s WALL This run was terminated on: 4:27:45 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=