Program PWSCF v.5.1.1 starts on 12Oct2015 at 19: 4:11 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 16 10 3 1496 768 125 Max 17 11 4 1515 807 142 Sum 805 511 163 72243 37927 6293 bravais-lattice index = 14 lattice parameter (alat) = 6.1558 a.u. unit-cell volume = 794.3487 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 6.155782 celldm(2)= 1.000000 celldm(3)= 3.932157 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 3.932157 ) 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 0.254313 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) Se 6.00 78.96000 Se( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 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 0.0847711), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0847711), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0847711), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0847711), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0847711), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0847711), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0847711), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0847711), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0847711), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0847711), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0847711), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0847711), wk = 0.0164609 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 = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 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 = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 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 = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 72243 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 37927 G-vectors FFT dimensions: ( 27, 27, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 234, 62) NL pseudopotentials 0.27 Mb ( 117, 150) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1509) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 234, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.28 Mb ( 150, 2, 62) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 51.99799, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 99.8 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 113.5 secs total energy = -356.25375930 Ry Harris-Foulkes estimate = -357.66921808 Ry estimated scf accuracy < 2.97843902 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-03, avg # of iterations = 5.8 total cpu time spent up to now is 124.9 secs total energy = -354.69571137 Ry Harris-Foulkes estimate = -359.45800678 Ry estimated scf accuracy < 55.56603413 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-03, avg # of iterations = 4.9 total cpu time spent up to now is 135.4 secs total energy = -356.81413674 Ry Harris-Foulkes estimate = -357.52307648 Ry estimated scf accuracy < 6.22909634 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-03, avg # of iterations = 2.3 total cpu time spent up to now is 142.3 secs total energy = -357.15842324 Ry Harris-Foulkes estimate = -357.19965015 Ry estimated scf accuracy < 0.11970045 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 5.5 total cpu time spent up to now is 155.4 secs total energy = -357.22925205 Ry Harris-Foulkes estimate = -357.27819785 Ry estimated scf accuracy < 0.27098875 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 162.8 secs total energy = -357.24323013 Ry Harris-Foulkes estimate = -357.24645565 Ry estimated scf accuracy < 0.03627560 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 169.4 secs total energy = -357.24386854 Ry Harris-Foulkes estimate = -357.24486370 Ry estimated scf accuracy < 0.00678908 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 6.6 total cpu time spent up to now is 180.2 secs total energy = -357.24160238 Ry Harris-Foulkes estimate = -357.24586399 Ry estimated scf accuracy < 0.03661766 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 3.2 total cpu time spent up to now is 188.1 secs total energy = -357.24444064 Ry Harris-Foulkes estimate = -357.24456044 Ry estimated scf accuracy < 0.00352567 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 1.8 total cpu time spent up to now is 197.0 secs total energy = -357.24427317 Ry Harris-Foulkes estimate = -357.24452479 Ry estimated scf accuracy < 0.00248468 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.0 total cpu time spent up to now is 203.4 secs total energy = -357.24422500 Ry Harris-Foulkes estimate = -357.24432846 Ry estimated scf accuracy < 0.00062727 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.2 total cpu time spent up to now is 210.9 secs total energy = -357.24427571 Ry Harris-Foulkes estimate = -357.24432499 Ry estimated scf accuracy < 0.00072637 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 217.0 secs total energy = -357.24430192 Ry Harris-Foulkes estimate = -357.24430203 Ry estimated scf accuracy < 0.00000443 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 4.4 total cpu time spent up to now is 230.2 secs total energy = -357.24429573 Ry Harris-Foulkes estimate = -357.24430893 Ry estimated scf accuracy < 0.00016373 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 238.8 secs total energy = -357.24430266 Ry Harris-Foulkes estimate = -357.24430289 Ry estimated scf accuracy < 0.00000384 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 244.9 secs total energy = -357.24430275 Ry Harris-Foulkes estimate = -357.24430276 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.3 total cpu time spent up to now is 255.3 secs total energy = -357.24430276 Ry Harris-Foulkes estimate = -357.24430276 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 2.2 total cpu time spent up to now is 262.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4663 PWs) bands (ev): -51.2188 -51.2188 -50.8216 -50.8216 -30.0595 -30.0595 -26.5869 -26.5869 -24.7659 -24.7659 -24.1684 -24.1684 -23.9918 -23.9918 -23.3523 -23.3523 -4.9704 -4.9704 -4.4046 -4.4046 -3.5510 -3.5510 -1.9783 -1.9783 2.9671 2.9671 3.7203 3.7203 3.8029 3.8029 4.4090 4.4090 7.1144 7.1144 7.4478 7.4478 7.9460 7.9460 7.9780 7.9780 8.8251 8.8251 9.0308 9.0308 9.3516 9.3516 9.5102 9.5102 9.6553 9.6553 9.9248 9.9248 10.0751 10.0751 11.2547 11.2547 12.7568 12.7568 12.9771 12.9771 13.0254 13.0254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0848 ( 4674 PWs) bands (ev): -51.2189 -51.2189 -50.8216 -50.8216 -30.0596 -30.0596 -26.5870 -26.5870 -24.7659 -24.7659 -24.1684 -24.1684 -23.9918 -23.9918 -23.3523 -23.3523 -4.9580 -4.9580 -4.4403 -4.4403 -3.5097 -3.5097 -2.0044 -2.0044 3.0375 3.0375 3.7208 3.7208 3.8029 3.8029 4.3432 4.3432 6.6773 6.6773 7.9272 7.9272 7.9461 7.9461 8.2455 8.2455 8.8185 8.8185 9.0292 9.0293 9.3190 9.3190 9.3751 9.3751 9.5122 9.5123 9.9249 9.9249 10.0751 10.0751 11.2128 11.2128 12.7590 12.7590 12.9697 12.9697 13.0266 13.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4700 PWs) bands (ev): -51.2164 -51.2164 -50.8186 -50.8186 -30.0567 -30.0567 -26.5959 -26.5959 -24.7826 -24.7826 -24.1725 -24.1725 -24.0143 -24.0143 -23.3723 -23.3723 -4.8761 -4.8761 -4.2351 -4.2351 -3.4441 -3.4441 -1.8661 -1.8661 3.0653 3.0653 3.5173 3.5173 3.7109 3.7109 4.6183 4.6183 7.2077 7.2077 7.2358 7.2358 7.5164 7.5164 8.1270 8.1270 8.6174 8.6174 8.8871 8.8871 8.9654 8.9654 9.2425 9.2425 9.5973 9.5973 9.9865 9.9865 10.3463 10.3463 11.3313 11.3313 12.4289 12.4289 12.5821 12.5821 12.8443 12.8443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0848 ( 4701 PWs) bands (ev): -51.2164 -51.2164 -50.8187 -50.8187 -30.0567 -30.0567 -26.5959 -26.5959 -24.7826 -24.7826 -24.1725 -24.1725 -24.0143 -24.0143 -23.3723 -23.3723 -4.8671 -4.8671 -4.2662 -4.2661 -3.4064 -3.4063 -1.8890 -1.8889 3.1264 3.1266 3.5169 3.5170 3.7110 3.7110 4.5555 4.5556 6.7362 6.7385 7.4943 7.4998 7.8580 7.8610 8.1323 8.1323 8.6205 8.6252 8.8694 8.8703 9.0643 9.0676 9.2438 9.2453 9.4298 9.4366 9.9803 9.9808 10.3464 10.3464 11.1812 11.1882 12.4629 12.4842 12.5854 12.6010 12.8394 12.8428 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4722 PWs) bands (ev): -51.2099 -51.2099 -50.8108 -50.8108 -30.0494 -30.0494 -26.6193 -26.6193 -24.8250 -24.8250 -24.1882 -24.1882 -24.0640 -24.0640 -23.4218 -23.4218 -4.6312 -4.6312 -3.7613 -3.7613 -3.1498 -3.1498 -1.5451 -1.5451 2.9264 2.9264 3.3313 3.3313 3.5594 3.5594 5.1089 5.1089 6.4828 6.4828 6.6149 6.6149 7.0809 7.0809 8.0660 8.0660 8.3694 8.3694 8.4371 8.4371 8.5960 8.5960 8.9153 8.9153 9.1815 9.1815 10.1926 10.1926 11.0337 11.0337 11.4001 11.4001 11.8445 11.8445 12.3300 12.3300 12.8023 12.8023 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 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0848 ( 4732 PWs) bands (ev): -51.2100 -51.2100 -50.8108 -50.8108 -30.0495 -30.0495 -26.6193 -26.6193 -24.8250 -24.8250 -24.1882 -24.1882 -24.0641 -24.0641 -23.4218 -23.4218 -4.6275 -4.6275 -3.7830 -3.7828 -3.1220 -3.1218 -1.5597 -1.5595 2.9262 2.9263 3.3711 3.3716 3.5598 3.5598 5.0464 5.0478 6.4614 6.4932 6.5284 6.5621 7.1783 7.1791 8.0560 8.0582 8.2008 8.2086 8.5579 8.5623 8.7851 8.7870 8.9138 8.9157 9.1171 9.1223 10.2307 10.2349 11.0282 11.0330 11.0396 11.0466 12.2282 12.2336 12.3204 12.3319 12.6663 12.6809 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 0.9439 0.9223 0.8795 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4760 PWs) bands (ev): -51.2026 -51.2026 -50.8019 -50.8019 -30.0413 -30.0413 -26.6471 -26.6471 -24.8740 -24.8740 -24.2213 -24.2213 -24.1025 -24.1025 -23.4761 -23.4761 -4.3356 -4.3356 -3.1177 -3.1177 -2.7612 -2.7612 -1.0754 -1.0754 2.1946 2.1946 3.3969 3.3969 3.7095 3.7095 4.9730 4.9730 5.7074 5.7074 5.8954 5.8954 6.2546 6.2546 7.5575 7.5575 7.8737 7.8737 8.1990 8.1990 8.6106 8.6106 8.8410 8.8410 9.1140 9.1140 11.1442 11.1442 11.6874 11.6874 11.8630 11.8630 12.0158 12.0158 12.0698 12.0698 12.1229 12.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0848 ( 4737 PWs) bands (ev): -51.2025 -51.2025 -50.8017 -50.8017 -30.0413 -30.0413 -26.6470 -26.6470 -24.8740 -24.8740 -24.2213 -24.2213 -24.1024 -24.1024 -23.4760 -23.4760 -4.3348 -4.3348 -3.1298 -3.1295 -2.7467 -2.7463 -1.0805 -1.0804 2.1944 2.1944 3.3969 3.3969 3.7297 3.7309 4.9399 4.9427 5.6944 5.6958 5.9374 5.9506 6.1982 6.2141 7.5554 7.5555 7.8464 7.8484 8.3134 8.3212 8.6254 8.6260 8.7980 8.8026 9.0996 9.1027 11.1638 11.1790 11.3833 11.4023 11.8675 11.8683 12.0100 12.0107 12.0907 12.0945 12.4980 12.5100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4756 PWs) bands (ev): -51.1977 -51.1977 -50.7959 -50.7959 -30.0360 -30.0360 -26.6659 -26.6659 -24.9064 -24.9064 -24.2522 -24.2522 -24.1165 -24.1165 -23.5103 -23.5103 -4.1294 -4.1294 -2.6010 -2.6010 -2.4632 -2.4632 -0.6348 -0.6348 1.6003 1.6003 3.2973 3.2973 4.0313 4.0313 4.3834 4.3834 5.0297 5.0297 5.1840 5.1840 6.0888 6.0888 7.2720 7.2720 7.6487 7.6487 8.0300 8.0300 8.4538 8.4538 9.0449 9.0449 9.3833 9.3833 11.4602 11.4602 11.9836 11.9836 12.0639 12.0639 12.1588 12.1588 12.4984 12.4984 13.2951 13.2951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0848 ( 4743 PWs) bands (ev): -51.1976 -51.1976 -50.7958 -50.7958 -30.0359 -30.0359 -26.6659 -26.6659 -24.9064 -24.9064 -24.2522 -24.2522 -24.1165 -24.1165 -23.5103 -23.5103 -4.1293 -4.1292 -2.6055 -2.6051 -2.4590 -2.4586 -0.6350 -0.6349 1.5995 1.5995 3.2973 3.2973 4.0962 4.1075 4.2727 4.2907 5.0260 5.0296 5.2503 5.2631 6.0035 6.0161 7.2702 7.2703 7.7298 7.7323 8.0436 8.0445 8.4666 8.4666 8.9884 8.9903 9.3678 9.3701 11.3515 11.3596 11.9339 11.9701 12.0040 12.0121 12.4881 12.4961 12.5342 12.5472 13.0501 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4713 PWs) bands (ev): -51.2119 -51.2119 -50.8131 -50.8131 -30.0516 -30.0516 -26.6129 -26.6112 -24.8120 -24.8120 -24.1824 -24.1811 -24.0529 -24.0491 -23.4071 -23.4071 -4.7066 -4.7065 -3.9140 -3.9109 -3.2430 -3.2426 -1.6492 -1.6492 3.1342 3.1342 3.2509 3.2514 3.5709 3.5709 4.9797 4.9846 6.7894 6.7942 6.8921 6.9260 7.2201 7.2207 7.8153 7.9411 8.3303 8.3951 8.6303 8.6371 8.7747 8.8237 8.8550 8.9770 9.4445 9.4661 9.9375 9.9389 10.8956 10.8973 11.3576 11.3637 11.8849 11.9369 12.3698 12.4151 12.4644 12.5583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0848 ( 4711 PWs) bands (ev): -51.2119 -51.2119 -50.8131 -50.8131 -30.0516 -30.0516 -26.6129 -26.6112 -24.8120 -24.8120 -24.1824 -24.1811 -24.0529 -24.0491 -23.4071 -23.4071 -4.7017 -4.7016 -3.9382 -3.9351 -3.2119 -3.2115 -1.6663 -1.6662 3.1347 3.1348 3.2965 3.2970 3.5710 3.5712 4.9179 4.9232 6.6812 6.6858 6.8223 6.8400 7.4467 7.4535 7.8241 7.9409 8.3317 8.3966 8.6254 8.6351 8.6529 8.7655 9.0769 9.1293 9.4184 9.4550 9.9380 9.9392 10.9002 10.9026 11.0579 11.0729 12.0965 12.1728 12.2690 12.3511 12.5335 12.6025 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 0.6552 0.3863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4741 PWs) bands (ev): -51.2049 -51.2049 -50.8048 -50.8047 -30.0439 -30.0439 -26.6398 -26.6354 -24.8573 -24.8573 -24.2041 -24.2030 -24.1015 -24.0938 -23.4594 -23.4594 -4.4353 -4.4353 -3.3511 -3.3420 -2.8961 -2.8951 -1.2504 -1.2503 2.5382 2.5382 3.3452 3.3453 3.5701 3.5711 5.2878 5.3050 6.0640 6.0831 6.2096 6.2315 6.6378 6.6386 7.0787 7.1188 7.9769 7.9788 8.2721 8.3905 8.4707 8.6269 9.0644 9.0879 9.2122 9.2988 10.1932 10.1946 11.4803 11.4943 11.5540 11.5650 11.9585 11.9704 12.2271 12.2520 12.4309 12.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0848 ( 4743 PWs) bands (ev): -51.2050 -51.2050 -50.8048 -50.8048 -30.0439 -30.0439 -26.6398 -26.6354 -24.8573 -24.8573 -24.2041 -24.2030 -24.1015 -24.0938 -23.4594 -23.4594 -4.4338 -4.4338 -3.3664 -3.3574 -2.8766 -2.8755 -1.2587 -1.2585 2.5381 2.5381 3.3452 3.3454 3.5972 3.5979 5.2358 5.2542 6.0616 6.0807 6.1915 6.2085 6.6609 6.6758 7.0966 7.1285 7.9828 7.9892 8.2680 8.3868 8.4640 8.6056 9.0996 9.1929 9.2325 9.2910 10.2298 10.2333 11.0393 11.0453 11.8043 11.8121 11.9721 11.9985 12.4005 12.4258 12.4908 12.5091 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 0.8816 0.8277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4754 PWs) bands (ev): -51.1988 -51.1988 -50.7973 -50.7973 -30.0372 -30.0372 -26.6643 -26.6574 -24.8974 -24.8974 -24.2363 -24.2334 -24.1282 -24.1210 -23.5042 -23.5042 -4.1808 -4.1808 -2.7511 -2.7344 -2.5375 -2.5358 -0.7736 -0.7736 1.9020 1.9021 3.1617 3.1617 3.9780 3.9785 4.6877 4.6966 5.2868 5.3366 5.6435 5.6435 6.1851 6.1876 6.9382 6.9578 7.5625 7.5654 7.9204 7.9802 8.2071 8.2506 9.0353 9.0367 9.3686 9.5019 11.2308 11.2397 11.6276 11.6317 11.8393 11.8634 12.1265 12.1282 12.2582 12.2993 13.0286 13.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0848 ( 4761 PWs) bands (ev): -51.1988 -51.1988 -50.7973 -50.7973 -30.0372 -30.0372 -26.6643 -26.6574 -24.8974 -24.8974 -24.2363 -24.2334 -24.1282 -24.1210 -23.5043 -23.5043 -4.1806 -4.1806 -2.7579 -2.7413 -2.5298 -2.5282 -0.7751 -0.7750 1.9016 1.9016 3.1616 3.1617 4.0000 4.0007 4.6532 4.6615 5.2896 5.3350 5.6964 5.7108 6.0874 6.1030 6.9507 6.9747 7.5792 7.5875 7.9815 8.0237 8.2081 8.2430 9.0367 9.0390 9.3476 9.4790 11.2197 11.2373 11.3778 11.3847 11.8924 11.9020 12.2178 12.2584 12.5234 12.5262 12.9026 12.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4739 PWs) bands (ev): -51.1962 -51.1962 -50.7942 -50.7942 -30.0345 -30.0345 -26.6741 -26.6663 -24.9132 -24.9132 -24.2528 -24.2476 -24.1348 -24.1286 -23.5216 -23.5216 -4.0752 -4.0752 -2.4722 -2.4513 -2.3765 -2.3748 -0.5120 -0.5119 1.5794 1.5795 3.0924 3.0925 4.1194 4.1369 4.5459 4.5474 4.9047 4.9545 5.0637 5.0690 6.1387 6.1434 6.9742 7.0157 7.4316 7.4327 7.6492 7.7017 8.2366 8.2903 8.9595 8.9621 9.5502 9.6845 11.4351 11.4358 11.9511 11.9838 12.0384 12.0522 12.2756 12.2797 12.4044 12.5093 13.0321 13.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0848 ( 4758 PWs) bands (ev): -51.1963 -51.1963 -50.7943 -50.7943 -30.0345 -30.0345 -26.6741 -26.6663 -24.9133 -24.9133 -24.2529 -24.2476 -24.1349 -24.1286 -23.5217 -23.5217 -4.0752 -4.0752 -2.4746 -2.4537 -2.3741 -2.3724 -0.5118 -0.5118 1.5786 1.5787 3.0924 3.0925 4.1937 4.2176 4.3943 4.4244 4.9816 5.0268 5.0732 5.0831 6.0588 6.0698 6.9828 7.0303 7.4370 7.4470 7.7452 7.7877 8.2228 8.2780 8.9508 8.9530 9.5070 9.6369 11.3542 11.3608 11.8381 11.8603 12.0640 12.0695 12.4245 12.4370 12.5895 12.6657 13.1749 13.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4745 PWs) bands (ev): -51.1992 -51.1992 -50.7978 -50.7977 -30.0377 -30.0377 -26.6633 -26.6537 -24.8930 -24.8930 -24.2213 -24.2187 -24.1422 -24.1306 -23.5028 -23.5028 -4.2021 -4.2021 -2.8137 -2.7909 -2.5659 -2.5637 -0.8317 -0.8317 2.1537 2.1538 2.9620 2.9621 3.9312 3.9328 5.0516 5.0562 5.5143 5.6211 6.0471 6.0570 6.2634 6.2840 6.5459 6.6212 7.1581 7.1643 7.4695 7.5370 8.1957 8.3055 9.3325 9.4783 9.9354 9.9498 10.0082 10.0251 11.6066 11.6431 11.6498 11.6822 12.2583 12.2592 12.3352 12.3768 12.7146 12.7427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0848 ( 4761 PWs) bands (ev): -51.1993 -51.1993 -50.7979 -50.7979 -30.0377 -30.0377 -26.6633 -26.6537 -24.8931 -24.8931 -24.2213 -24.2188 -24.1422 -24.1306 -23.5028 -23.5028 -4.2018 -4.2018 -2.8217 -2.7991 -2.5567 -2.5544 -0.8342 -0.8340 2.1535 2.1535 2.9618 2.9620 3.9521 3.9523 5.0163 5.0184 5.5210 5.6286 6.0532 6.0665 6.2216 6.2333 6.6009 6.6719 7.1539 7.1599 7.4467 7.5115 8.2491 8.3541 9.3297 9.4761 9.9349 9.9512 10.0589 10.0736 11.1328 11.1757 12.0366 12.0542 12.2689 12.2945 12.4548 12.4664 12.7850 12.8073 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 0.0077 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4754 PWs) bands (ev): -51.1954 -51.1954 -50.7933 -50.7932 -30.0336 -30.0336 -26.6787 -26.6657 -24.9158 -24.9158 -24.2357 -24.2258 -24.1659 -24.1568 -23.5316 -23.5316 -4.0426 -4.0426 -2.4051 -2.3701 -2.3173 -2.3145 -0.4662 -0.4662 1.8542 1.8543 2.6681 2.6682 4.3248 4.3361 4.8523 4.8908 4.9067 5.0030 5.4711 5.4726 6.2757 6.2797 6.5816 6.5864 6.6482 6.7610 7.0413 7.0442 7.7177 7.7560 9.6189 9.7490 9.8090 9.8322 11.0227 11.0247 11.5199 11.5303 11.8123 11.8146 12.3169 12.3443 12.5617 12.5629 12.6174 12.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9618 0.9560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0848 ( 4754 PWs) bands (ev): -51.1954 -51.1954 -50.7933 -50.7932 -30.0336 -30.0336 -26.6787 -26.6657 -24.9158 -24.9158 -24.2357 -24.2258 -24.1659 -24.1568 -23.5316 -23.5316 -4.0426 -4.0426 -2.4072 -2.3722 -2.3152 -2.3124 -0.4664 -0.4664 1.8538 1.8539 2.6680 2.6682 4.3693 4.3739 4.7766 4.8164 4.9297 5.0290 5.4876 5.4908 6.2055 6.2114 6.5813 6.6049 6.7252 6.8282 6.9718 6.9839 7.8013 7.8321 9.6088 9.7535 9.7996 9.8073 11.0336 11.0371 11.4178 11.4449 11.8165 11.8400 12.3703 12.3911 12.5811 12.5992 12.7745 12.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9187 0.8976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4743 PWs) bands (ev): -51.1941 -51.1941 -50.7916 -50.7916 -30.0323 -30.0323 -26.6842 -26.6687 -24.9224 -24.9224 -24.2251 -24.2022 -24.1918 -24.1914 -23.5429 -23.5429 -3.9875 -3.9875 -2.2621 -2.2228 -2.2202 -2.2191 -0.3333 -0.3332 2.1110 2.1122 2.1782 2.1794 4.5676 4.5904 4.7158 4.8373 5.3028 5.4411 5.6486 5.6528 5.6686 5.7716 5.9812 6.0170 6.5191 6.6029 6.6931 6.8636 7.4725 7.4983 9.8519 10.0269 10.5245 10.5316 10.6366 10.6455 11.4916 11.5530 11.5861 11.6393 12.0047 12.0604 12.7602 12.7643 12.7697 12.7726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0848 ( 4758 PWs) bands (ev): -51.1941 -51.1941 -50.7917 -50.7917 -30.0322 -30.0322 -26.6842 -26.6688 -24.9225 -24.9225 -24.2252 -24.2022 -24.1919 -24.1914 -23.5430 -23.5430 -3.9875 -3.9875 -2.2622 -2.2227 -2.2201 -2.2192 -0.3335 -0.3334 2.1105 2.1123 2.1778 2.1795 4.6216 4.6320 4.7067 4.8257 5.2023 5.3568 5.6939 5.7325 5.7341 5.8266 5.9097 5.9538 6.4253 6.4789 6.7359 6.9218 7.5568 7.5893 9.8398 10.0118 10.5122 10.5347 10.6225 10.6450 11.5719 11.5849 11.7857 11.8091 11.8690 11.8900 12.4404 12.4462 12.6844 12.6900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0666 ev ! total energy = -357.24430276 Ry Harris-Foulkes estimate = -357.24430277 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -208.36917586 Ry hartree contribution = 124.87144801 Ry xc contribution = -58.67309302 Ry ewald contribution = -215.07317421 Ry smearing contrib. (-TS) = -0.00030769 Ry convergence has been achieved in 18 iterations Writing output data file MoSeS.save init_run : 5.76s CPU 29.35s WALL ( 1 calls) electrons : 158.33s CPU 162.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 4.62s WALL ( 1 calls) potinit : 0.36s CPU 2.79s WALL ( 1 calls) Called by electrons: c_bands : 132.24s CPU 133.37s WALL ( 18 calls) sum_band : 19.43s CPU 19.88s WALL ( 18 calls) v_of_rho : 0.27s CPU 1.42s WALL ( 19 calls) v_h : 0.06s CPU 0.08s WALL ( 19 calls) v_xc : 0.20s CPU 0.75s WALL ( 19 calls) newd : 5.70s CPU 6.09s WALL ( 19 calls) mix_rho : 0.58s CPU 1.70s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.42s WALL ( 888 calls) cegterg : 126.61s CPU 127.57s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.33s WALL ( 432 calls) addusdens : 1.89s CPU 1.93s WALL ( 18 calls) Called by *egterg: h_psi : 63.63s CPU 65.46s WALL ( 1816 calls) s_psi : 7.81s CPU 8.05s WALL ( 1816 calls) g_psi : 0.12s CPU 0.26s WALL ( 1360 calls) cdiaghg : 34.82s CPU 35.07s WALL ( 1792 calls) cegterg:over : 9.06s CPU 8.72s WALL ( 1360 calls) cegterg:upda : 1.91s CPU 2.33s WALL ( 1360 calls) cegterg:last : 1.05s CPU 1.20s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 48.47s CPU 49.24s WALL ( 1816 calls) h_psi:vnl : 15.07s CPU 16.07s WALL ( 1816 calls) add_vuspsi : 5.79s CPU 6.43s WALL ( 1816 calls) General routines calbec : 12.94s CPU 12.76s WALL ( 2248 calls) fft : 0.78s CPU 3.07s WALL ( 573 calls) ffts : 0.05s CPU 0.14s WALL ( 148 calls) fftw : 56.67s CPU 57.09s WALL ( 310840 calls) interpolate : 0.12s CPU 0.38s WALL ( 148 calls) Parallel routines fft_scatter : 37.13s CPU 37.71s WALL ( 311561 calls) PWSCF : 2m59.58s CPU 4m35.98s WALL This run was terminated on: 19: 8:39 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=