Program PWSCF v.5.1.1 starts on 19Jul2015 at 14:20:42 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 15 10 3 1337 703 113 Max 16 11 4 1362 725 127 Sum 745 499 151 64725 34107 5739 bravais-lattice index = 14 lattice parameter (alat) = 5.9526 a.u. unit-cell volume = 713.2690 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 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)= 5.952637 celldm(2)= 1.000000 celldm(3)= 3.904762 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 3.904762 ) 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 0.256098 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.0853659), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0853659), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0853659), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0853659), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0853659), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0853659), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0853659), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0853659), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0853659), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0853659), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0853659), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0853659), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0853659), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0853659), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0853659), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0853659), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0853659), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0853659), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0853659), 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 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 64725 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 34107 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 220, 62) NL pseudopotentials 0.34 Mb ( 110, 204) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1360) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 220, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 51.99808, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 42.3 secs per-process dynamical memory: 37.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 1.4 total cpu time spent up to now is 64.7 secs total energy = -363.23232422 Ry Harris-Foulkes estimate = -363.31512529 Ry estimated scf accuracy < 0.22479942 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.4 secs total energy = -363.24158851 Ry Harris-Foulkes estimate = -363.25963465 Ry estimated scf accuracy < 0.05694730 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.1 total cpu time spent up to now is 86.7 secs total energy = -363.24614176 Ry Harris-Foulkes estimate = -363.25187933 Ry estimated scf accuracy < 0.02429535 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 2.0 total cpu time spent up to now is 97.0 secs total energy = -363.24861267 Ry Harris-Foulkes estimate = -363.24892380 Ry estimated scf accuracy < 0.00298040 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 3.8 total cpu time spent up to now is 109.2 secs total energy = -363.24886931 Ry Harris-Foulkes estimate = -363.24892641 Ry estimated scf accuracy < 0.00024805 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.9 total cpu time spent up to now is 121.9 secs total energy = -363.24887503 Ry Harris-Foulkes estimate = -363.24891170 Ry estimated scf accuracy < 0.00012822 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 3.1 total cpu time spent up to now is 133.8 secs total energy = -363.24889211 Ry Harris-Foulkes estimate = -363.24891001 Ry estimated scf accuracy < 0.00004589 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 144.1 secs total energy = -363.24889680 Ry Harris-Foulkes estimate = -363.24889804 Ry estimated scf accuracy < 0.00000332 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 157.3 secs total energy = -363.24889783 Ry Harris-Foulkes estimate = -363.24889826 Ry estimated scf accuracy < 0.00000190 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 2.5 total cpu time spent up to now is 166.9 secs total energy = -363.24889803 Ry Harris-Foulkes estimate = -363.24889802 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.6 total cpu time spent up to now is 179.7 secs total energy = -363.24889804 Ry Harris-Foulkes estimate = -363.24889805 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 1.6 total cpu time spent up to now is 188.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4289 PWs) bands (ev): -50.2795 -50.2795 -50.2791 -50.2791 -26.0069 -26.0069 -26.0067 -26.0067 -23.5836 -23.5836 -23.5834 -23.5834 -23.4084 -23.4084 -23.4083 -23.4083 -3.7751 -3.7751 -3.4659 -3.4659 -2.6293 -2.6293 -2.1359 -2.1359 4.2947 4.2947 5.4024 5.4024 7.5659 7.5659 8.0207 8.0207 8.0346 8.0346 8.0926 8.0926 8.1051 8.1051 9.0955 9.0955 9.1513 9.1513 9.1839 9.1839 9.2365 9.2365 9.9327 9.9327 9.9956 9.9956 11.1400 11.1400 13.2993 13.2993 13.3347 13.3347 13.3675 13.3676 13.4151 13.4151 13.4522 13.4522 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 = 0.0000 0.0000 0.0854 ( 4282 PWs) bands (ev): -50.2793 -50.2793 -50.2792 -50.2792 -26.0068 -26.0068 -26.0067 -26.0067 -23.5835 -23.5835 -23.5834 -23.5834 -23.4083 -23.4083 -23.4083 -23.4083 -3.7157 -3.7157 -3.5675 -3.5675 -2.4839 -2.4839 -2.2438 -2.2438 4.5116 4.5116 5.0385 5.0385 8.0240 8.0240 8.0310 8.0310 8.0500 8.0500 8.1007 8.1007 8.1194 8.1194 9.0199 9.0199 9.1290 9.1290 9.1388 9.1388 9.1970 9.1970 9.2233 9.2233 10.6456 10.6456 11.0242 11.0242 13.3013 13.3013 13.3150 13.3150 13.3717 13.3717 13.3899 13.3899 13.5100 13.5100 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 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 = 0.0000 0.1283-0.0000 ( 4271 PWs) bands (ev): -50.2743 -50.2743 -50.2741 -50.2741 -26.0197 -26.0197 -26.0196 -26.0196 -23.5897 -23.5897 -23.5897 -23.5897 -23.4397 -23.4397 -23.4397 -23.4397 -3.5863 -3.5863 -3.2805 -3.2805 -2.5339 -2.5339 -2.0654 -2.0654 4.5109 4.5109 5.6121 5.6121 7.2703 7.2703 7.6363 7.6363 7.6705 7.6705 8.2429 8.2429 8.2698 8.2698 8.4851 8.4851 8.8514 8.8514 8.9078 8.9078 9.2366 9.2366 9.9533 9.9533 10.1626 10.1626 10.7896 10.7896 13.0585 13.0585 13.1599 13.1599 13.2196 13.2196 13.2687 13.2687 13.3032 13.3032 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 = 0.0000 0.1283 0.0854 ( 4288 PWs) bands (ev): -50.2744 -50.2744 -50.2743 -50.2743 -26.0197 -26.0197 -26.0197 -26.0197 -23.5898 -23.5898 -23.5897 -23.5897 -23.4398 -23.4398 -23.4397 -23.4397 -3.5282 -3.5282 -3.3824 -3.3824 -2.3931 -2.3931 -2.1660 -2.1660 4.7187 4.7187 5.2349 5.2349 7.6251 7.6251 7.6514 7.6514 7.7392 7.7392 8.2441 8.2441 8.2623 8.2623 8.3132 8.3132 8.8654 8.8654 8.8936 8.8936 9.2758 9.2758 9.5185 9.5185 10.5162 10.5162 10.7320 10.7320 13.0962 13.0962 13.1459 13.1459 13.2509 13.2509 13.2830 13.2830 13.2931 13.2931 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 = 0.0000 0.2566-0.0000 ( 4266 PWs) bands (ev): -50.2615 -50.2615 -50.2615 -50.2615 -26.0539 -26.0539 -26.0539 -26.0539 -23.6186 -23.6186 -23.6186 -23.6186 -23.5027 -23.5027 -23.5027 -23.5027 -3.0672 -3.0672 -2.7785 -2.7785 -2.2716 -2.2716 -1.8765 -1.8765 4.9897 4.9897 5.9424 5.9424 6.6617 6.6617 6.8019 6.8019 7.0083 7.0083 7.4462 7.4462 8.2578 8.2578 8.3326 8.3326 8.7209 8.7209 8.7847 8.7847 8.9697 8.9697 9.7137 9.7137 9.7978 9.7978 9.9546 9.9546 12.3888 12.3888 12.8620 12.8620 13.0861 13.0861 13.1690 13.1690 13.2385 13.2385 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 = 0.0000 0.2566 0.0854 ( 4263 PWs) bands (ev): -50.2615 -50.2615 -50.2615 -50.2615 -26.0539 -26.0539 -26.0539 -26.0539 -23.6186 -23.6186 -23.6186 -23.6186 -23.5027 -23.5027 -23.5027 -23.5027 -3.0146 -3.0146 -2.8794 -2.8794 -2.1448 -2.1448 -1.9565 -1.9565 5.1571 5.1571 5.5882 5.5882 6.7758 6.7758 6.8264 6.8264 7.1621 7.1621 7.3940 7.3940 8.2746 8.2746 8.3117 8.3117 8.7394 8.7394 8.7709 8.7709 9.0655 9.0655 9.3851 9.3851 9.9319 9.9319 9.9599 9.9599 12.5597 12.5597 12.8804 12.8804 12.9208 12.9208 13.0362 13.0362 13.4566 13.4569 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 = 0.0000 0.3849-0.0000 ( 4228 PWs) bands (ev): -50.2470 -50.2470 -50.2467 -50.2467 -26.0954 -26.0954 -26.0953 -26.0953 -23.6839 -23.6839 -23.6838 -23.6838 -23.5362 -23.5362 -23.5361 -23.5361 -2.3706 -2.3706 -2.1314 -2.1314 -1.9222 -1.9222 -1.6443 -1.6443 5.0369 5.0369 5.4717 5.4717 5.9949 5.9949 6.2871 6.2871 6.4435 6.4435 6.9739 6.9739 7.7337 7.7337 7.8186 7.8186 8.5437 8.5437 9.0872 9.0872 9.2427 9.2427 9.3412 9.3412 9.4131 9.4131 9.6536 9.6536 12.5451 12.5451 12.7278 12.7278 12.8891 12.8891 13.2935 13.2935 13.6623 13.6623 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 = 0.0000 0.3849 0.0854 ( 4247 PWs) bands (ev): -50.2471 -50.2471 -50.2468 -50.2468 -26.0955 -26.0955 -26.0954 -26.0954 -23.6839 -23.6839 -23.6839 -23.6839 -23.5362 -23.5362 -23.5361 -23.5361 -2.3308 -2.3308 -2.2243 -2.2243 -1.8197 -1.8197 -1.6939 -1.6939 5.1241 5.1241 5.3344 5.3344 6.0434 6.0434 6.1571 6.1571 6.6674 6.6674 6.8985 6.8985 7.7536 7.7536 7.7960 7.7960 8.6299 8.6299 8.8755 8.8755 9.2744 9.2744 9.3384 9.3384 9.5137 9.5137 9.6200 9.6200 12.6875 12.6875 12.7715 12.7715 12.8407 12.8407 13.0465 13.0465 13.9347 13.9347 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 = 0.0000 0.5132-0.0000 ( 4258 PWs) bands (ev): -50.2377 -50.2377 -50.2376 -50.2376 -26.1241 -26.1241 -26.1240 -26.1240 -23.7371 -23.7371 -23.7370 -23.7370 -23.5445 -23.5445 -23.5444 -23.5444 -1.8025 -1.8025 -1.6546 -1.6546 -1.6367 -1.6367 -1.4959 -1.4959 4.5912 4.5912 4.9274 4.9274 5.5269 5.5269 5.7954 5.7954 6.1051 6.1051 6.8184 6.8184 7.4426 7.4426 7.5321 7.5321 8.3802 8.3802 8.7104 8.7104 9.5188 9.5188 9.6404 9.6404 9.7540 9.7540 9.8870 9.8870 12.8480 12.8480 12.9086 12.9086 13.1181 13.1181 13.4896 13.4896 13.9875 13.9875 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 = 0.0000 0.5132 0.0854 ( 4257 PWs) bands (ev): -50.2377 -50.2377 -50.2376 -50.2376 -26.1241 -26.1241 -26.1240 -26.1240 -23.7370 -23.7370 -23.7370 -23.7370 -23.5445 -23.5445 -23.5444 -23.5444 -1.7813 -1.7813 -1.7238 -1.7238 -1.5692 -1.5692 -1.5154 -1.5154 4.6647 4.6647 4.8319 4.8319 5.5555 5.5555 5.6549 5.6549 6.3710 6.3710 6.6927 6.6927 7.4637 7.4637 7.5084 7.5084 8.4430 8.4430 8.6032 8.6032 9.5705 9.5705 9.6601 9.6601 9.7552 9.7552 9.8459 9.8459 12.8615 12.8615 12.8920 12.8920 13.2067 13.2067 13.3858 13.3858 14.1903 14.1903 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 0.1925-0.0000 ( 4253 PWs) bands (ev): -50.2653 -50.2653 -50.2652 -50.2652 -26.0445 -26.0445 -26.0419 -26.0419 -23.6064 -23.6064 -23.6049 -23.6049 -23.4911 -23.4911 -23.4858 -23.4858 -3.2317 -3.2317 -2.9361 -2.9361 -2.3543 -2.3543 -1.9348 -1.9348 4.8719 4.8719 5.9217 5.9217 6.8974 6.8974 7.0879 7.0879 7.1019 7.1019 7.8726 7.8726 8.1155 8.1155 8.2549 8.2549 8.5354 8.5354 8.5822 8.5822 9.3786 9.3786 9.8983 9.8983 10.0340 10.0340 10.1977 10.1977 12.4160 12.4160 12.9441 12.9441 12.9791 12.9791 13.0773 13.0773 13.2982 13.2985 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 0.1925 0.0854 ( 4269 PWs) bands (ev): -50.2654 -50.2654 -50.2653 -50.2653 -26.0446 -26.0446 -26.0419 -26.0419 -23.6064 -23.6064 -23.6049 -23.6049 -23.4912 -23.4912 -23.4859 -23.4859 -3.1771 -3.1771 -3.0376 -3.0376 -2.2228 -2.2228 -2.0215 -2.0215 5.0570 5.0570 5.5335 5.5335 7.0389 7.0389 7.0822 7.0822 7.3570 7.3570 7.7638 7.7638 8.1356 8.1356 8.2030 8.2030 8.5410 8.5410 8.5805 8.5805 9.4296 9.4296 9.6454 9.6454 10.1481 10.1481 10.1961 10.1961 12.5513 12.5513 12.7988 12.7988 13.0273 13.0273 13.1044 13.1044 13.2784 13.2789 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 0.3208-0.0000 ( 4250 PWs) bands (ev): -50.2518 -50.2518 -50.2516 -50.2516 -26.0844 -26.0844 -26.0776 -26.0776 -23.6525 -23.6525 -23.6498 -23.6498 -23.5418 -23.5418 -23.5349 -23.5349 -2.6179 -2.6179 -2.3550 -2.3550 -2.0432 -2.0432 -1.7179 -1.7179 5.1986 5.1986 5.8163 5.8163 6.3859 6.3859 6.5448 6.5448 6.8369 6.8369 6.9435 6.9435 7.3428 7.3428 7.7142 7.7142 8.7019 8.7019 8.7901 8.7901 9.2122 9.2122 9.4788 9.4788 9.6682 9.6682 9.7609 9.7609 12.0863 12.0863 12.8461 12.8461 12.9233 12.9233 13.1445 13.1445 13.3502 13.3502 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 0.0854 ( 4250 PWs) bands (ev): -50.2517 -50.2517 -50.2517 -50.2517 -26.0844 -26.0844 -26.0776 -26.0776 -23.6525 -23.6525 -23.6498 -23.6498 -23.5418 -23.5418 -23.5348 -23.5348 -2.5726 -2.5726 -2.4523 -2.4523 -1.9304 -1.9304 -1.7793 -1.7793 5.3181 5.3181 5.6133 5.6133 6.4134 6.4134 6.5061 6.5061 6.8986 6.8986 6.9686 6.9686 7.4577 7.4577 7.6525 7.6525 8.7027 8.7027 8.7800 8.7800 9.2360 9.2360 9.3589 9.3589 9.6876 9.6876 9.7643 9.7643 12.2656 12.2656 12.6272 12.6272 12.9695 12.9695 13.0907 13.0907 13.5013 13.5013 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 0.4491-0.0000 ( 4258 PWs) bands (ev): -50.2399 -50.2399 -50.2398 -50.2398 -26.1213 -26.1213 -26.1107 -26.1107 -23.7175 -23.7175 -23.7060 -23.7060 -23.5596 -23.5596 -23.5562 -23.5562 -1.9622 -1.9622 -1.7744 -1.7744 -1.7105 -1.7105 -1.5149 -1.5149 4.9309 4.9309 5.2607 5.2607 5.7322 5.7322 5.8987 5.8987 6.3142 6.3142 6.9727 6.9727 7.1583 7.1583 7.5184 7.5184 8.6023 8.6023 8.6663 8.6663 8.8275 8.8275 8.9825 8.9825 9.8490 9.8490 9.9834 9.9834 12.4553 12.4553 12.9887 12.9887 13.2125 13.2125 13.3959 13.3959 13.6295 13.6295 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 0.4491 0.0854 ( 4259 PWs) bands (ev): -50.2399 -50.2399 -50.2398 -50.2398 -26.1213 -26.1213 -26.1107 -26.1107 -23.7175 -23.7175 -23.7060 -23.7060 -23.5596 -23.5596 -23.5562 -23.5562 -1.9349 -1.9349 -1.8553 -1.8553 -1.6266 -1.6266 -1.5453 -1.5453 5.0019 5.0019 5.1652 5.1652 5.7556 5.7556 5.8267 5.8267 6.4848 6.4848 6.7676 6.7676 7.3295 7.3295 7.4863 7.4863 8.5941 8.5941 8.6592 8.6592 8.8381 8.8381 8.9309 8.9309 9.8683 9.8683 9.9751 9.9751 12.5812 12.5812 12.8509 12.8509 13.2155 13.2155 13.2728 13.2728 13.8939 13.8939 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 0.5774-0.0000 ( 4266 PWs) bands (ev): -50.2352 -50.2352 -50.2352 -50.2352 -26.1362 -26.1362 -26.1242 -26.1242 -23.7456 -23.7456 -23.7306 -23.7306 -23.5633 -23.5633 -23.5613 -23.5613 -1.6451 -1.6451 -1.5463 -1.5463 -1.5275 -1.5275 -1.4455 -1.4455 4.6934 4.6934 5.0131 5.0131 5.4387 5.4387 5.5304 5.5304 6.1614 6.1614 6.8265 6.8265 7.2402 7.2402 7.4475 7.4475 8.3564 8.3564 8.6492 8.6492 8.7993 8.7993 8.9424 8.9424 10.0402 10.0402 10.2522 10.2522 12.8199 12.8199 12.9692 12.9692 13.3023 13.3023 13.6500 13.6500 13.9572 13.9572 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 0.5774 0.0854 ( 4243 PWs) bands (ev): -50.2350 -50.2350 -50.2350 -50.2350 -26.1362 -26.1362 -26.1241 -26.1241 -23.7455 -23.7455 -23.7306 -23.7306 -23.5633 -23.5633 -23.5612 -23.5612 -1.6322 -1.6322 -1.5866 -1.5866 -1.4888 -1.4888 -1.4567 -1.4567 4.7640 4.7640 4.9243 4.9243 5.4469 5.4469 5.4843 5.4843 6.3272 6.3272 6.6322 6.6322 7.3592 7.3592 7.4483 7.4483 8.4121 8.4121 8.5814 8.5814 8.7929 8.7929 8.8978 8.8978 10.0848 10.0848 10.2228 10.2228 12.8454 12.8454 12.9315 12.9315 13.3631 13.3631 13.5598 13.5598 14.1380 14.1380 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 0.3849-0.0000 ( 4263 PWs) bands (ev): -50.2408 -50.2408 -50.2407 -50.2407 -26.1195 -26.1195 -26.1048 -26.1048 -23.6994 -23.6994 -23.6822 -23.6822 -23.5773 -23.5773 -23.5737 -23.5737 -2.0282 -2.0282 -1.8247 -1.8247 -1.7365 -1.7365 -1.5175 -1.5175 5.2045 5.2045 5.5258 5.5258 5.8725 5.8725 6.0278 6.0278 6.7139 6.7139 6.7708 6.7708 6.9875 6.9875 7.5029 7.5029 7.9658 7.9658 8.1023 8.1023 8.9366 8.9366 9.2066 9.2066 9.8250 9.8250 9.9460 9.9460 12.1865 12.1865 13.1487 13.1487 13.1682 13.1682 13.2789 13.2789 13.3079 13.3079 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 0.0854 ( 4252 PWs) bands (ev): -50.2407 -50.2407 -50.2406 -50.2406 -26.1194 -26.1194 -26.1047 -26.1047 -23.6993 -23.6993 -23.6822 -23.6822 -23.5773 -23.5773 -23.5736 -23.5736 -1.9986 -1.9986 -1.9094 -1.9094 -1.6460 -1.6460 -1.5528 -1.5528 5.2757 5.2757 5.4354 5.4354 5.9145 5.9145 5.9921 5.9921 6.6364 6.6364 6.6904 6.6904 7.2442 7.2442 7.4925 7.4925 7.9622 7.9622 8.0568 8.0568 8.9706 8.9706 9.1129 9.1129 9.8357 9.8357 9.9415 9.9415 12.3623 12.3623 12.7631 12.7631 13.2646 13.2646 13.2837 13.2837 13.5262 13.5262 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 0.5132-0.0000 ( 4264 PWs) bands (ev): -50.2336 -50.2336 -50.2335 -50.2335 -26.1424 -26.1424 -26.1224 -26.1224 -23.7350 -23.7350 -23.7033 -23.7033 -23.5986 -23.5986 -23.5950 -23.5950 -1.5663 -1.5663 -1.4873 -1.4873 -1.4502 -1.4502 -1.3865 -1.3865 5.1972 5.1972 5.2635 5.2635 5.3925 5.3925 5.4377 5.4377 6.4930 6.4930 6.9434 6.9434 6.9803 6.9803 7.3862 7.3862 7.5532 7.5532 7.7696 7.7696 8.3819 8.3819 8.8463 8.8463 10.1524 10.1524 10.3660 10.3660 12.5442 12.5442 12.7968 12.7968 13.1811 13.1811 13.5797 13.5797 13.8485 13.8485 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 0.5132 0.0854 ( 4265 PWs) bands (ev): -50.2336 -50.2336 -50.2335 -50.2335 -26.1424 -26.1424 -26.1224 -26.1224 -23.7350 -23.7350 -23.7033 -23.7033 -23.5985 -23.5985 -23.5950 -23.5950 -1.5588 -1.5588 -1.5101 -1.5101 -1.4249 -1.4249 -1.3964 -1.3964 5.2336 5.2336 5.2703 5.2703 5.3800 5.3800 5.4094 5.4094 6.5135 6.5135 6.6790 6.6790 7.2226 7.2226 7.3740 7.3740 7.6310 7.6310 7.7816 7.7816 8.4330 8.4330 8.6895 8.6895 10.1861 10.1861 10.3331 10.3331 12.6121 12.6121 12.7385 12.7385 13.3448 13.3448 13.5553 13.5553 13.8297 13.8297 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 0.5774-0.0000 ( 4269 PWs) bands (ev): -50.2311 -50.2311 -50.2311 -50.2311 -26.1504 -26.1504 -26.1266 -26.1266 -23.7389 -23.7389 -23.6899 -23.6899 -23.6283 -23.6283 -23.6127 -23.6127 -1.3921 -1.3921 -1.3597 -1.3597 -1.3558 -1.3558 -1.3310 -1.3310 4.9941 4.9941 5.1778 5.1778 5.7795 5.7795 5.8147 5.8147 6.2660 6.2660 6.5649 6.5649 7.0238 7.0238 7.0449 7.0449 7.3135 7.3135 7.3554 7.3554 8.4471 8.4471 8.4785 8.4785 10.4306 10.4306 10.6652 10.6652 12.3743 12.3743 12.3752 12.3752 12.9228 12.9228 13.9256 13.9256 14.0272 14.0272 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 0.0854 ( 4254 PWs) bands (ev): -50.2310 -50.2310 -50.2310 -50.2310 -26.1504 -26.1504 -26.1266 -26.1266 -23.7388 -23.7388 -23.6898 -23.6898 -23.6283 -23.6283 -23.6127 -23.6127 -1.3920 -1.3920 -1.3598 -1.3598 -1.3559 -1.3559 -1.3309 -1.3309 5.0335 5.0335 5.1244 5.1244 5.8057 5.8057 5.8405 5.8405 6.3439 6.3439 6.4996 6.4996 6.7949 6.7949 6.8230 6.8230 7.6429 7.6429 7.6820 7.6820 8.3112 8.3112 8.3381 8.3381 10.4537 10.4537 10.6237 10.6237 12.3770 12.3770 12.3784 12.3784 13.1577 13.1577 13.6785 13.6785 13.9919 13.9919 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 = 0.0000 0.1283-0.0854 ( 4288 PWs) bands (ev): -50.2744 -50.2744 -50.2743 -50.2743 -26.0197 -26.0197 -26.0197 -26.0197 -23.5898 -23.5898 -23.5897 -23.5897 -23.4398 -23.4398 -23.4397 -23.4397 -3.5282 -3.5282 -3.3824 -3.3824 -2.3931 -2.3931 -2.1660 -2.1660 4.7187 4.7187 5.2349 5.2349 7.6251 7.6251 7.6514 7.6514 7.7392 7.7392 8.2441 8.2441 8.2623 8.2623 8.3132 8.3132 8.8654 8.8654 8.8936 8.8936 9.2758 9.2758 9.5185 9.5185 10.5162 10.5162 10.7320 10.7320 13.0962 13.0962 13.1459 13.1459 13.2509 13.2509 13.2830 13.2830 13.2931 13.2931 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 = 0.0000 0.2566-0.0854 ( 4263 PWs) bands (ev): -50.2615 -50.2615 -50.2615 -50.2615 -26.0539 -26.0539 -26.0539 -26.0539 -23.6186 -23.6186 -23.6186 -23.6186 -23.5027 -23.5027 -23.5027 -23.5027 -3.0146 -3.0146 -2.8794 -2.8794 -2.1448 -2.1448 -1.9565 -1.9565 5.1571 5.1571 5.5882 5.5882 6.7758 6.7758 6.8264 6.8264 7.1621 7.1621 7.3940 7.3940 8.2746 8.2746 8.3117 8.3117 8.7394 8.7394 8.7709 8.7709 9.0655 9.0655 9.3851 9.3851 9.9319 9.9319 9.9599 9.9599 12.5597 12.5597 12.8804 12.8804 12.9208 12.9208 13.0362 13.0362 13.4567 13.4568 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 = 0.0000 0.3849-0.0854 ( 4247 PWs) bands (ev): -50.2471 -50.2471 -50.2468 -50.2468 -26.0955 -26.0955 -26.0954 -26.0954 -23.6839 -23.6839 -23.6839 -23.6839 -23.5362 -23.5362 -23.5361 -23.5361 -2.3308 -2.3308 -2.2243 -2.2243 -1.8197 -1.8197 -1.6939 -1.6939 5.1241 5.1241 5.3344 5.3344 6.0434 6.0434 6.1571 6.1571 6.6674 6.6674 6.8985 6.8985 7.7536 7.7536 7.7960 7.7960 8.6299 8.6299 8.8755 8.8755 9.2744 9.2744 9.3384 9.3384 9.5137 9.5137 9.6200 9.6200 12.6875 12.6875 12.7715 12.7715 12.8407 12.8407 13.0465 13.0465 13.9347 13.9347 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 = 0.0000 0.5132-0.0854 ( 4257 PWs) bands (ev): -50.2377 -50.2377 -50.2376 -50.2376 -26.1241 -26.1241 -26.1240 -26.1240 -23.7370 -23.7370 -23.7370 -23.7370 -23.5445 -23.5445 -23.5444 -23.5444 -1.7813 -1.7813 -1.7238 -1.7238 -1.5692 -1.5692 -1.5154 -1.5154 4.6647 4.6647 4.8319 4.8319 5.5555 5.5555 5.6549 5.6549 6.3710 6.3710 6.6927 6.6927 7.4637 7.4637 7.5084 7.5084 8.4430 8.4430 8.6032 8.6032 9.5705 9.5705 9.6601 9.6601 9.7552 9.7552 9.8459 9.8459 12.8615 12.8615 12.8920 12.8920 13.2067 13.2067 13.3858 13.3858 14.1903 14.1903 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 0.3208-0.0854 ( 4250 PWs) bands (ev): -50.2517 -50.2517 -50.2517 -50.2517 -26.0844 -26.0844 -26.0776 -26.0776 -23.6525 -23.6525 -23.6498 -23.6498 -23.5418 -23.5418 -23.5348 -23.5348 -2.5726 -2.5726 -2.4523 -2.4523 -1.9304 -1.9304 -1.7793 -1.7793 5.3181 5.3181 5.6133 5.6133 6.4134 6.4134 6.5061 6.5061 6.8986 6.8986 6.9686 6.9686 7.4577 7.4577 7.6525 7.6525 8.7027 8.7027 8.7800 8.7800 9.2360 9.2360 9.3589 9.3589 9.6876 9.6876 9.7643 9.7643 12.2656 12.2656 12.6272 12.6272 12.9695 12.9695 13.0907 13.0907 13.5013 13.5013 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 0.4491-0.0854 ( 4259 PWs) bands (ev): -50.2399 -50.2399 -50.2398 -50.2398 -26.1213 -26.1213 -26.1107 -26.1107 -23.7175 -23.7175 -23.7060 -23.7060 -23.5596 -23.5596 -23.5562 -23.5562 -1.9349 -1.9349 -1.8553 -1.8553 -1.6266 -1.6266 -1.5453 -1.5453 5.0019 5.0019 5.1652 5.1652 5.7556 5.7556 5.8267 5.8267 6.4848 6.4848 6.7676 6.7676 7.3295 7.3295 7.4863 7.4863 8.5941 8.5941 8.6592 8.6592 8.8381 8.8381 8.9309 8.9309 9.8683 9.8683 9.9751 9.9751 12.5812 12.5812 12.8509 12.8509 13.2155 13.2155 13.2728 13.2728 13.8939 13.8939 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 0.5132-0.0854 ( 4265 PWs) bands (ev): -50.2336 -50.2336 -50.2335 -50.2335 -26.1424 -26.1424 -26.1224 -26.1224 -23.7350 -23.7350 -23.7033 -23.7033 -23.5985 -23.5985 -23.5950 -23.5950 -1.5588 -1.5588 -1.5101 -1.5101 -1.4249 -1.4249 -1.3964 -1.3964 5.2336 5.2336 5.2703 5.2703 5.3800 5.3800 5.4094 5.4094 6.5135 6.5135 6.6790 6.6790 7.2226 7.2226 7.3740 7.3740 7.6310 7.6310 7.7816 7.7816 8.4330 8.4330 8.6895 8.6895 10.1861 10.1861 10.3331 10.3331 12.6121 12.6121 12.7385 12.7385 13.3448 13.3448 13.5553 13.5553 13.8297 13.8297 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 11.6970 ev ! total energy = -363.24889804 Ry Harris-Foulkes estimate = -363.24889804 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.34231112 Ry hartree contribution = 105.62902632 Ry xc contribution = -59.49216081 Ry ewald contribution = -243.04345242 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file MoS2.save init_run : 5.64s CPU 17.70s WALL ( 1 calls) electrons : 143.71s CPU 146.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 4.24s WALL ( 1 calls) potinit : 0.15s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 120.16s CPU 120.89s WALL ( 13 calls) sum_band : 18.50s CPU 18.97s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.86s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.54s WALL ( 13 calls) newd : 4.99s CPU 5.07s WALL ( 13 calls) mix_rho : 0.41s CPU 1.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.38s WALL ( 837 calls) cegterg : 113.52s CPU 114.15s WALL ( 403 calls) Called by sum_band: sum_band:bec : 2.89s CPU 3.00s WALL ( 403 calls) addusdens : 1.37s CPU 1.37s WALL ( 13 calls) Called by *egterg: h_psi : 62.10s CPU 63.05s WALL ( 1537 calls) s_psi : 10.25s CPU 10.29s WALL ( 1537 calls) g_psi : 0.12s CPU 0.16s WALL ( 1103 calls) cdiaghg : 25.57s CPU 25.33s WALL ( 1475 calls) cegterg:over : 8.09s CPU 7.78s WALL ( 1103 calls) cegterg:upda : 1.55s CPU 1.93s WALL ( 1103 calls) cegterg:last : 0.83s CPU 0.99s WALL ( 403 calls) Called by h_psi: h_psi:vloc : 43.22s CPU 43.83s WALL ( 1537 calls) h_psi:vnl : 18.83s CPU 19.08s WALL ( 1537 calls) add_vuspsi : 7.47s CPU 7.91s WALL ( 1537 calls) General routines calbec : 15.65s CPU 15.31s WALL ( 1940 calls) fft : 0.45s CPU 2.09s WALL ( 397 calls) ffts : 0.04s CPU 0.08s WALL ( 104 calls) fftw : 49.72s CPU 50.28s WALL ( 297436 calls) interpolate : 0.12s CPU 0.16s WALL ( 104 calls) Parallel routines fft_scatter : 32.13s CPU 31.99s WALL ( 297937 calls) PWSCF : 2m38.27s CPU 3m20.77s WALL This run was terminated on: 14:24: 2 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=