Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 13 4 1790 941 152 Max 21 14 5 1817 960 166 Sum 745 499 151 64979 34203 5739 bravais-lattice index = 14 lattice parameter (alat) = 5.9375 a.u. unit-cell volume = 714.0355 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.937519 celldm(2)= 1.000000 celldm(3)= 3.938892 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 3.938892 ) 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 0.253878 ) PseudoPot. # 1 for S read from file: /users/gautes/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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Mo read from file: /users/gautes/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) In 13.00 114.81800 In( 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.0846262), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0846262), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0846262), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0846262), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0846262), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0846262), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0846262), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0846262), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0846262), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0846262), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0846262), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0846262), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0846262), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0846262), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0846262), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0846262), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0846262), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0846262), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0846262), 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: 64979 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 34203 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 244, 94) NL pseudopotentials 0.51 Mb ( 122, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1813) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 244, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 77.99221, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 13.6 secs total energy = -642.04916019 Ry Harris-Foulkes estimate = -642.81228349 Ry estimated scf accuracy < 0.91364925 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.2 total cpu time spent up to now is 24.1 secs total energy = -641.15789286 Ry Harris-Foulkes estimate = -644.38180396 Ry estimated scf accuracy < 12.67832940 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.9 total cpu time spent up to now is 34.5 secs total energy = -642.66895884 Ry Harris-Foulkes estimate = -642.69130167 Ry estimated scf accuracy < 0.04939391 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 2.8 total cpu time spent up to now is 41.9 secs total energy = -642.67831576 Ry Harris-Foulkes estimate = -642.68243521 Ry estimated scf accuracy < 0.00762247 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-06, avg # of iterations = 5.1 total cpu time spent up to now is 51.7 secs total energy = -642.66900287 Ry Harris-Foulkes estimate = -642.69361462 Ry estimated scf accuracy < 0.21869924 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-06, avg # of iterations = 5.0 total cpu time spent up to now is 60.9 secs total energy = -642.68137452 Ry Harris-Foulkes estimate = -642.68149028 Ry estimated scf accuracy < 0.00055759 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.8 secs total energy = -642.68143073 Ry Harris-Foulkes estimate = -642.68143324 Ry estimated scf accuracy < 0.00000775 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 4.0 total cpu time spent up to now is 76.4 secs total energy = -642.68143480 Ry Harris-Foulkes estimate = -642.68143526 Ry estimated scf accuracy < 0.00000163 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 82.2 secs total energy = -642.68143496 Ry Harris-Foulkes estimate = -642.68143499 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 89.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4325 PWs) bands (ev): -42.0121 -42.0121 -42.0118 -42.0118 -17.8640 -17.8640 -17.8634 -17.8634 -15.5139 -15.5139 -15.5127 -15.5127 -15.2390 -15.2390 -15.2389 -15.2389 1.0031 1.0031 1.7366 1.7366 2.0500 2.0500 2.9338 2.9338 2.9345 2.9345 2.9488 2.9488 2.9621 2.9621 3.2006 3.2006 3.6409 3.6409 3.6490 3.6490 3.8548 3.8548 3.8628 3.8628 3.9399 3.9399 3.9431 3.9431 8.4024 8.4024 10.7460 10.7460 11.1539 11.1539 14.6289 14.6289 14.6425 14.6425 14.8003 14.8003 14.8214 14.8214 14.8339 14.8339 15.3195 15.3195 15.4124 15.4124 15.7259 15.7259 15.8014 15.8014 16.1494 16.1494 17.5276 17.5276 19.6740 19.6740 19.6765 19.6765 19.9282 19.9282 20.0057 20.0057 20.0183 20.0183 20.0524 20.0524 20.3172 20.3172 20.3549 20.3549 21.8513 21.8513 22.8749 22.8749 23.0793 23.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0846 ( 4276 PWs) bands (ev): -42.0117 -42.0117 -42.0115 -42.0115 -17.8636 -17.8636 -17.8635 -17.8635 -15.5135 -15.5135 -15.5130 -15.5130 -15.2388 -15.2388 -15.2388 -15.2388 1.1067 1.1067 1.4018 1.4018 2.4733 2.4733 2.9238 2.9238 2.9341 2.9341 2.9347 2.9347 2.9627 2.9627 3.0065 3.0065 3.6447 3.6447 3.6482 3.6482 3.8581 3.8581 3.8618 3.8618 3.9410 3.9410 3.9430 3.9430 8.7585 8.7585 9.6761 9.6761 12.3980 12.3980 13.8479 13.8479 14.6728 14.6728 14.6883 14.6883 14.7487 14.7487 14.7713 14.7713 15.4347 15.4347 15.5173 15.5173 15.6328 15.6328 15.7084 15.7084 16.7935 16.7935 17.3642 17.3642 19.8042 19.8042 19.8089 19.8089 19.9213 19.9213 19.9877 19.9877 20.0236 20.0236 20.0720 20.0720 20.1947 20.1947 20.2070 20.2070 22.0251 22.0251 22.5294 22.5294 23.2248 23.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1964 0.1964 0.1474 0.1474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4277 PWs) bands (ev): -42.0060 -42.0060 -42.0060 -42.0060 -17.8771 -17.8771 -17.8767 -17.8767 -15.5212 -15.5212 -15.5202 -15.5202 -15.2757 -15.2757 -15.2757 -15.2757 1.2132 1.2132 1.8985 1.8985 2.0472 2.0472 2.6458 2.6458 2.9505 2.9505 2.9588 2.9588 3.0693 3.0693 3.2939 3.2939 3.6983 3.6983 3.7407 3.7407 3.8745 3.8745 3.8808 3.8808 3.9844 3.9844 4.1850 4.1850 8.5957 8.5957 10.9766 10.9766 11.0144 11.0144 14.0809 14.0809 14.1731 14.1731 14.3020 14.3020 14.7514 14.7514 14.9601 14.9601 14.9832 14.9832 15.0625 15.0625 15.4570 15.4570 15.8644 15.8644 16.3058 16.3058 17.4042 17.4042 18.6115 18.6115 19.4550 19.4550 19.5853 19.5853 19.9077 19.9077 19.9593 19.9593 20.2233 20.2233 20.2609 20.2609 20.4003 20.4003 22.6973 22.6973 23.3965 23.3965 23.6524 23.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0846 ( 4298 PWs) bands (ev): -42.0061 -42.0061 -42.0061 -42.0061 -17.8771 -17.8771 -17.8769 -17.8769 -15.5210 -15.5210 -15.5205 -15.5205 -15.2757 -15.2757 -15.2757 -15.2757 1.3082 1.3082 1.5760 1.5760 2.3671 2.3671 2.5887 2.5887 2.9530 2.9530 2.9569 2.9569 3.1169 3.1169 3.2345 3.2345 3.7076 3.7076 3.7293 3.7293 3.8760 3.8760 3.8791 3.8791 4.0135 4.0135 4.1098 4.1098 8.9372 8.9372 9.8147 9.8147 12.3083 12.3083 13.5464 13.5464 14.1313 14.1313 14.2324 14.2324 14.7760 14.7760 14.8536 14.8536 15.1421 15.1421 15.2085 15.2085 15.3703 15.3703 15.4966 15.4966 16.8663 16.8663 17.2941 17.2941 18.8314 18.8314 19.3223 19.3223 19.6215 19.6215 19.9018 19.9018 19.9459 19.9459 19.9840 19.9840 20.3545 20.3545 20.3908 20.3908 22.7888 22.7888 23.1470 23.1470 23.8016 23.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4272 PWs) bands (ev): -41.9916 -41.9916 -41.9916 -41.9916 -17.9131 -17.9131 -17.9128 -17.9128 -15.5491 -15.5491 -15.5482 -15.5482 -15.3552 -15.3552 -15.3551 -15.3551 1.7400 1.7400 2.0572 2.0572 2.1496 2.1496 2.4696 2.4696 2.9635 2.9635 2.9730 2.9730 3.3456 3.3456 3.4515 3.4515 3.7351 3.7351 3.7465 3.7465 3.9497 3.9497 3.9518 3.9518 4.2833 4.2833 4.7971 4.7971 9.0814 9.0814 10.6535 10.6535 11.4233 11.4233 12.8368 12.8368 13.0126 13.0126 13.3209 13.3209 13.9744 13.9744 14.3406 14.3406 14.8642 14.8642 14.8961 14.8961 15.3431 15.3431 15.6812 15.6812 16.3284 16.3284 16.9711 16.9711 17.5834 17.5834 19.1398 19.1398 19.2826 19.2826 19.6919 19.6919 20.1199 20.1199 20.3297 20.3297 20.5366 20.5366 21.1425 21.1425 22.5374 22.5374 22.8003 22.8003 24.1336 24.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0846 ( 4256 PWs) bands (ev): -41.9915 -41.9915 -41.9914 -41.9914 -17.9130 -17.9130 -17.9128 -17.9128 -15.5489 -15.5489 -15.5484 -15.5484 -15.3551 -15.3551 -15.3550 -15.3550 1.7951 1.7951 1.9322 1.9322 2.2640 2.2640 2.3997 2.3997 2.9669 2.9669 2.9712 2.9712 3.3858 3.3858 3.4355 3.4355 3.7386 3.7386 3.7440 3.7440 3.9503 3.9503 3.9515 3.9515 4.4019 4.4019 4.6586 4.6586 9.3596 9.3596 10.0444 10.0444 12.0253 12.0253 12.6898 12.6898 12.9401 12.9401 13.1685 13.1685 14.3444 14.3444 14.4202 14.4202 14.6149 14.6149 15.0781 15.0781 15.1418 15.1418 15.2907 15.2907 16.6520 16.6520 16.8952 16.8952 17.9417 17.9417 18.6471 18.6471 19.4217 19.4217 19.7930 19.7930 20.0253 20.0253 20.2820 20.2820 20.8042 20.8042 21.0568 21.0568 22.4809 22.4809 22.9586 22.9586 23.5296 23.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4240 PWs) bands (ev): -41.9751 -41.9751 -41.9749 -41.9749 -17.9578 -17.9578 -17.9574 -17.9574 -15.6056 -15.6056 -15.6049 -15.6049 -15.4127 -15.4127 -15.4123 -15.4123 1.8254 1.8254 1.9027 1.9027 2.7108 2.7108 2.9215 2.9215 2.9731 2.9731 3.0678 3.0678 3.5620 3.5620 3.5880 3.5880 3.7479 3.7479 3.7602 3.7602 4.0728 4.0728 4.0761 4.0761 4.9455 4.9455 5.4389 5.4389 9.5321 9.5321 10.2282 10.2282 10.9289 10.9289 11.7850 11.7850 11.8956 11.8956 12.6906 12.6906 12.8455 12.8455 13.7068 13.7068 14.3574 14.3574 14.8555 14.8555 15.4880 15.4880 15.7428 15.7428 15.8767 15.8767 16.5309 16.5309 18.1085 18.1085 18.6712 18.6712 19.6536 19.6536 19.9669 19.9669 20.2886 20.2886 20.4111 20.4111 20.6145 20.6145 21.7643 21.7643 21.9858 21.9858 22.4504 22.4504 22.5953 22.5953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0846 ( 4255 PWs) bands (ev): -41.9751 -41.9751 -41.9751 -41.9751 -17.9577 -17.9577 -17.9575 -17.9575 -15.6054 -15.6054 -15.6051 -15.6051 -15.4126 -15.4126 -15.4125 -15.4125 1.8426 1.8426 1.8808 1.8808 2.7758 2.7758 2.8906 2.8906 2.9778 2.9778 3.0135 3.0135 3.5706 3.5706 3.5829 3.5829 3.7520 3.7520 3.7580 3.7580 4.0738 4.0738 4.0755 4.0755 5.0701 5.0701 5.3153 5.3153 9.6968 9.6968 10.0356 10.0356 11.1090 11.1090 11.5131 11.5131 11.9950 11.9950 12.2506 12.2506 13.6822 13.6822 13.8106 13.8106 14.0915 14.0915 14.7208 14.7208 15.1789 15.1789 15.5767 15.5767 16.2864 16.2864 16.4923 16.4923 18.2513 18.2513 18.5202 18.5202 19.7211 19.7211 19.9372 19.9372 20.2422 20.2422 20.6114 20.6114 20.9307 20.9307 21.5020 21.5020 21.8920 21.8920 21.9455 21.9455 22.7814 22.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4262 PWs) bands (ev): -41.9645 -41.9645 -41.9644 -41.9644 -17.9891 -17.9891 -17.9889 -17.9889 -15.6558 -15.6558 -15.6554 -15.6554 -15.4323 -15.4323 -15.4319 -15.4319 1.7511 1.7511 1.7684 1.7684 2.9237 2.9237 2.9317 2.9317 3.3905 3.3905 3.4574 3.4574 3.6702 3.6702 3.7203 3.7203 3.8065 3.8065 3.8331 3.8331 4.1454 4.1454 4.1519 4.1519 5.5944 5.5944 5.8991 5.8991 9.5767 9.5767 9.8715 9.8715 9.9099 9.9099 10.9300 10.9300 11.5281 11.5281 12.1892 12.1892 12.5090 12.5090 13.3465 13.3465 14.0807 14.0807 14.7282 14.7282 15.4454 15.4454 15.7779 15.7779 15.9606 15.9606 16.8198 16.8198 18.1578 18.1578 18.6451 18.6451 19.8920 19.8920 20.1883 20.1883 20.3480 20.3480 20.6002 20.6002 20.6400 20.6400 21.5000 21.5000 22.0711 22.0711 22.1550 22.1550 22.6435 22.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0846 ( 4246 PWs) bands (ev): -41.9644 -41.9644 -41.9642 -41.9642 -17.9891 -17.9891 -17.9888 -17.9888 -15.6557 -15.6557 -15.6554 -15.6554 -15.4322 -15.4322 -15.4319 -15.4319 1.7557 1.7557 1.7643 1.7643 2.9258 2.9258 2.9298 2.9298 3.4051 3.4051 3.4384 3.4384 3.6799 3.6799 3.7031 3.7031 3.8189 3.8189 3.8307 3.8307 4.1481 4.1481 4.1512 4.1512 5.6650 5.6650 5.8169 5.8169 9.6726 9.6726 9.7862 9.7862 10.1250 10.1250 10.6218 10.6218 11.5796 11.5796 11.7641 11.7641 13.3836 13.3836 13.4631 13.4631 13.7807 13.7807 14.5376 14.5376 15.1354 15.1354 15.6983 15.6983 16.3611 16.3611 16.7167 16.7167 18.2370 18.2370 18.4730 18.4730 20.1864 20.1864 20.2763 20.2763 20.3537 20.3537 20.7755 20.7755 20.8855 20.8855 21.4398 21.4398 21.5939 21.5939 21.9991 21.9991 22.5497 22.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4269 PWs) bands (ev): -41.9959 -41.9959 -41.9959 -41.9959 -17.9035 -17.9035 -17.8996 -17.8996 -15.5387 -15.5387 -15.5356 -15.5356 -15.3394 -15.3394 -15.3307 -15.3307 1.6039 1.6039 2.0237 2.0237 2.1869 2.1869 2.3629 2.3629 2.9732 2.9732 2.9863 2.9863 3.2536 3.2536 3.3866 3.3866 3.7732 3.7732 3.7882 3.7882 3.8921 3.8921 3.9015 3.9015 4.1680 4.1680 4.6194 4.6194 8.9393 8.9393 10.7760 10.7760 11.3316 11.3316 13.3687 13.3687 13.4399 13.4399 13.4951 13.4951 14.1718 14.1718 14.5615 14.5615 14.7844 14.7844 14.9258 14.9258 14.9773 14.9773 15.9895 15.9895 16.5163 16.5163 17.0232 17.0232 17.7609 17.7609 19.1351 19.1351 19.2743 19.2743 19.7921 19.7921 19.8284 19.8284 20.0393 20.0393 20.7451 20.7451 20.9275 20.9275 23.0666 23.0666 23.3576 23.3576 24.3439 24.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3732 0.3732 0.0395 0.0395 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 0.0846 ( 4277 PWs) bands (ev): -41.9960 -41.9960 -41.9959 -41.9959 -17.9036 -17.9036 -17.8997 -17.8997 -15.5387 -15.5387 -15.5357 -15.5357 -15.3395 -15.3395 -15.3307 -15.3307 1.6756 1.6756 1.8612 1.8612 2.2812 2.2812 2.3461 2.3461 2.9733 2.9733 2.9838 2.9838 3.3008 3.3008 3.3650 3.3650 3.7769 3.7769 3.7871 3.7871 3.8936 3.8936 3.9008 3.9008 4.2632 4.2632 4.4895 4.4895 9.2407 9.2407 9.9997 9.9997 12.1652 12.1652 13.0526 13.0526 13.4045 13.4045 13.4612 13.4612 14.2294 14.2294 14.4227 14.4227 14.8642 14.8642 14.9490 14.9490 15.1230 15.1230 15.5515 15.5515 16.8370 16.8370 17.0011 17.0011 18.0748 18.0748 18.7572 18.7572 19.3727 19.3727 19.6188 19.6188 19.9116 19.9116 19.9855 19.9855 20.8597 20.8597 20.9521 20.9521 23.2622 23.2622 23.3675 23.3675 24.2212 24.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.3208-0.0000 ( 4252 PWs) bands (ev): -41.9804 -41.9804 -41.9804 -41.9804 -17.9469 -17.9469 -17.9368 -17.9368 -15.5763 -15.5763 -15.5742 -15.5742 -15.4159 -15.4159 -15.3993 -15.3993 1.9297 1.9297 2.0588 2.0588 2.3015 2.3015 2.6194 2.6194 3.0169 3.0169 3.0715 3.0715 3.4386 3.4386 3.4762 3.4762 3.8195 3.8195 3.8353 3.8353 4.0370 4.0370 4.0418 4.0418 4.6754 4.6754 5.2020 5.2020 9.4312 9.4312 10.4547 10.4547 11.3916 11.3916 12.3159 12.3159 12.3740 12.3740 12.8918 12.8918 13.1146 13.1146 13.8700 13.8700 14.0218 14.0218 14.4776 14.4776 15.0496 15.0496 15.7666 15.7666 16.3386 16.3386 16.7601 16.7601 17.6136 17.6136 19.0309 19.0309 19.3265 19.3265 19.8401 19.8401 20.0041 20.0041 20.3021 20.3021 20.9065 20.9065 21.3335 21.3335 22.9390 22.9390 23.0598 23.0598 23.3250 23.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0846 ( 4257 PWs) bands (ev): -41.9805 -41.9805 -41.9805 -41.9805 -17.9469 -17.9469 -17.9368 -17.9368 -15.5763 -15.5763 -15.5743 -15.5743 -15.4159 -15.4159 -15.3993 -15.3993 1.9514 1.9514 2.0102 2.0102 2.3937 2.3937 2.5475 2.5475 3.0237 3.0237 3.0492 3.0492 3.4529 3.4529 3.4709 3.4709 3.8219 3.8219 3.8294 3.8294 4.0373 4.0373 4.0410 4.0410 4.8098 4.8098 5.0711 5.0711 9.6364 9.6364 10.1147 10.1147 11.6873 11.6873 12.1116 12.1116 12.4512 12.4512 12.7319 12.7319 13.3166 13.3166 13.6565 13.6565 14.2384 14.2384 14.5279 14.5279 15.1165 15.1165 15.4053 15.4053 16.4983 16.4983 16.6869 16.6869 17.9439 17.9439 18.5750 18.5750 19.5273 19.5273 19.7535 19.7535 20.0936 20.0936 20.3406 20.3406 21.0258 21.0258 21.2907 21.2907 22.7886 22.7886 22.9572 22.9572 23.4082 23.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9102 0.9102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4260 PWs) bands (ev): -41.9670 -41.9670 -41.9669 -41.9669 -17.9877 -17.9877 -17.9719 -17.9719 -15.6321 -15.6321 -15.6238 -15.6238 -15.4540 -15.4540 -15.4397 -15.4397 1.8582 1.8582 1.8736 1.8736 2.7771 2.7771 2.8130 2.8130 3.2237 3.2237 3.3097 3.3097 3.5131 3.5131 3.5375 3.5375 3.9064 3.9064 3.9285 3.9285 4.2522 4.2522 4.2872 4.2872 5.3549 5.3549 5.7139 5.7139 9.6865 9.6865 10.1376 10.1376 10.4534 10.4534 11.3264 11.3264 11.7006 11.7006 12.3788 12.3788 12.7109 12.7109 13.1548 13.1548 13.7096 13.7096 13.9986 13.9986 15.0059 15.0059 15.3723 15.3723 16.2706 16.2706 16.9346 16.9346 18.3022 18.3022 18.8153 18.8153 19.8883 19.8883 20.0280 20.0280 20.1329 20.1329 20.6576 20.6576 20.7199 20.7199 21.5320 21.5320 21.7010 21.7010 22.4706 22.4706 23.6157 23.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0846 ( 4260 PWs) bands (ev): -41.9670 -41.9670 -41.9669 -41.9669 -17.9877 -17.9877 -17.9719 -17.9719 -15.6321 -15.6321 -15.6238 -15.6238 -15.4540 -15.4540 -15.4397 -15.4397 1.8618 1.8618 1.8699 1.8699 2.7868 2.7868 2.8053 2.8053 3.2426 3.2426 3.2864 3.2864 3.5175 3.5175 3.5328 3.5328 3.9093 3.9093 3.9235 3.9235 4.2561 4.2561 4.2802 4.2802 5.4449 5.4449 5.6239 5.6239 9.7929 9.7929 10.0038 10.0038 10.6481 10.6481 11.0603 11.0603 11.8127 11.8127 12.0864 12.0864 12.9648 12.9648 13.2974 13.2974 13.6858 13.6858 14.2224 14.2224 14.8854 14.8854 14.9328 14.9328 16.5851 16.5851 16.8566 16.8566 18.4262 18.4262 18.6858 18.6858 19.9545 19.9545 20.0817 20.0817 20.2463 20.2463 20.5371 20.5371 20.7583 20.7583 21.0712 21.0712 22.2341 22.2341 22.5885 22.5886 23.1979 23.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4274 PWs) bands (ev): -41.9619 -41.9619 -41.9615 -41.9615 -18.0045 -18.0045 -17.9864 -17.9864 -15.6599 -15.6599 -15.6461 -15.6461 -15.4628 -15.4628 -15.4509 -15.4509 1.8034 1.8034 1.8315 1.8315 2.8325 2.8325 2.8406 2.8406 3.3865 3.3865 3.3972 3.3972 3.5557 3.5557 3.6043 3.6043 3.9811 3.9811 3.9997 3.9997 4.4027 4.4027 4.4268 4.4268 5.7069 5.7069 5.9331 5.9331 9.7562 9.7562 9.7732 9.7732 9.9731 9.9731 10.8875 10.8875 11.5184 11.5184 12.2149 12.2149 12.6274 12.6274 12.7420 12.7420 13.6998 13.6998 13.8431 13.8431 15.0100 15.0100 15.1802 15.1802 16.4108 16.4108 17.2070 17.2070 18.6651 18.6651 18.6928 18.6928 19.8198 19.8198 19.8896 19.8896 20.4415 20.4415 20.5730 20.5730 20.8662 20.8662 21.3438 21.3438 21.6130 21.6130 22.6403 22.6403 23.1658 23.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0718 0.0718 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0846 ( 4246 PWs) bands (ev): -41.9615 -41.9615 -41.9614 -41.9614 -18.0044 -18.0044 -17.9863 -17.9863 -15.6599 -15.6599 -15.6460 -15.6460 -15.4627 -15.4627 -15.4508 -15.4508 1.8104 1.8104 1.8246 1.8246 2.8323 2.8323 2.8410 2.8410 3.3801 3.3801 3.4013 3.4013 3.5685 3.5685 3.5932 3.5932 3.9794 3.9794 4.0020 4.0020 4.4038 4.4038 4.4281 4.4281 5.7582 5.7582 5.8721 5.8721 9.7775 9.7775 9.7953 9.7953 10.1360 10.1360 10.6014 10.6014 11.5968 11.5968 11.8386 11.8386 12.8698 12.8698 13.1356 13.1356 13.5368 13.5368 14.3208 14.3208 14.5106 14.5106 14.8100 14.8100 16.7921 16.7921 17.1212 17.1212 18.6789 18.6789 18.7056 18.7056 19.7758 19.7758 20.2904 20.2904 20.4019 20.4019 20.5501 20.5501 20.6700 20.6700 21.0884 21.0884 21.9432 21.9432 22.6928 22.6928 22.9756 22.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6633 0.6633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4273 PWs) bands (ev): -41.9682 -41.9682 -41.9679 -41.9679 -17.9863 -17.9863 -17.9643 -17.9643 -15.6085 -15.6085 -15.5994 -15.5994 -15.4788 -15.4788 -15.4563 -15.4563 1.9901 1.9901 2.0065 2.0065 2.5401 2.5401 2.6100 2.6100 3.2391 3.2391 3.3182 3.3182 3.4573 3.4573 3.4667 3.4667 3.8866 3.8866 3.9119 3.9119 4.3748 4.3748 4.4301 4.4301 5.2268 5.2268 5.5971 5.5971 9.7472 9.7472 10.3785 10.3785 10.9933 10.9933 11.5342 11.5342 11.9118 11.9118 12.6484 12.6484 12.6775 12.6775 12.7293 12.7293 13.4252 13.4252 13.6998 13.6998 14.1045 14.1045 15.2749 15.2749 16.6467 16.6467 16.9196 16.9196 17.8845 17.8845 19.2236 19.2236 19.7310 19.7310 19.9287 19.9287 20.2564 20.2564 20.5331 20.5331 20.7799 20.7799 21.8712 21.8712 21.9715 21.9715 22.6001 22.6001 23.4535 23.4535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0846 ( 4262 PWs) bands (ev): -41.9680 -41.9680 -41.9679 -41.9679 -17.9863 -17.9863 -17.9643 -17.9643 -15.6085 -15.6085 -15.5994 -15.5994 -15.4788 -15.4788 -15.4563 -15.4563 1.9934 1.9934 2.0022 2.0022 2.5590 2.5590 2.5941 2.5941 3.2571 3.2571 3.2966 3.2966 3.4550 3.4550 3.4689 3.4689 3.8916 3.8916 3.9045 3.9045 4.3834 4.3834 4.4109 4.4109 5.3252 5.3252 5.5092 5.5092 9.8670 9.8670 10.1585 10.1585 11.1957 11.1957 11.4139 11.4139 12.1872 12.1872 12.4115 12.4115 12.5763 12.5763 12.7630 12.7630 13.3160 13.3160 13.6263 13.6263 14.5401 14.5401 15.0357 15.0357 16.7143 16.7143 16.8917 16.8917 18.1312 18.1312 18.7575 18.7575 19.7224 19.7224 19.9409 19.9409 20.4093 20.4093 20.5733 20.5733 20.8856 20.8856 21.3835 21.3835 22.4673 22.4673 22.8575 22.8575 23.4484 23.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4263 PWs) bands (ev): -41.9598 -41.9598 -41.9598 -41.9598 -18.0123 -18.0123 -17.9822 -17.9822 -15.6380 -15.6380 -15.6097 -15.6097 -15.5118 -15.5118 -15.4974 -15.4974 1.9916 1.9916 2.0220 2.0220 2.5508 2.5508 2.5670 2.5670 3.3954 3.3954 3.4015 3.4015 3.5089 3.5089 3.5454 3.5454 3.9315 3.9315 3.9539 3.9539 4.8675 4.8675 4.8949 4.8949 5.6199 5.6199 5.7820 5.7820 9.8965 9.8965 10.3447 10.3447 10.4975 10.4975 11.0398 11.0398 11.5241 11.5241 11.8545 11.8545 12.4364 12.4364 12.5040 12.5040 13.0722 13.0722 13.2281 13.2281 13.8570 13.8570 14.5812 14.5812 17.0268 17.0268 17.3841 17.3841 18.7243 18.7243 19.1910 19.1910 19.6485 19.6485 19.9483 19.9483 20.1489 20.1489 20.3460 20.3460 20.6685 20.6685 21.5327 21.5327 21.8166 21.8166 22.4615 22.4615 23.5482 23.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0846 ( 4260 PWs) bands (ev): -41.9598 -41.9598 -41.9597 -41.9597 -18.0123 -18.0123 -17.9822 -17.9822 -15.6380 -15.6380 -15.6097 -15.6097 -15.5118 -15.5118 -15.4974 -15.4974 1.9989 1.9989 2.0144 2.0144 2.5548 2.5548 2.5633 2.5633 3.3937 3.3937 3.4034 3.4034 3.5180 3.5180 3.5363 3.5363 3.9361 3.9361 3.9485 3.9485 4.8734 4.8734 4.8871 4.8871 5.6597 5.6597 5.7430 5.7430 9.9722 9.9722 10.1673 10.1673 10.6515 10.6515 10.8936 10.8936 11.7411 11.7411 11.9970 11.9970 12.2191 12.2191 12.4010 12.4010 12.9114 12.9114 13.4295 13.4295 13.9674 13.9674 14.4378 14.4378 17.1967 17.1967 17.3764 17.3764 18.7828 18.7828 19.0317 19.0317 19.3826 19.3826 19.7791 19.7791 20.3605 20.3605 20.5357 20.5357 20.7715 20.7715 21.3772 21.3772 22.0545 22.0545 22.6098 22.6098 23.1699 23.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6064 0.6064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4245 PWs) bands (ev): -41.9570 -41.9570 -41.9565 -41.9565 -18.0214 -18.0214 -17.9855 -17.9855 -15.6315 -15.6315 -15.5693 -15.5693 -15.5559 -15.5559 -15.5443 -15.5443 2.2143 2.2143 2.2478 2.2478 2.2681 2.2681 2.3081 2.3081 3.4572 3.4572 3.4666 3.4666 3.5070 3.5070 3.5342 3.5342 3.9161 3.9161 3.9389 3.9389 5.4410 5.4410 5.4680 5.4680 5.4738 5.4738 5.4945 5.4945 10.0807 10.0807 10.9031 10.9031 10.9187 10.9187 10.9585 10.9585 11.0236 11.0236 11.3477 11.3477 11.4441 11.4441 12.4329 12.4329 13.2255 13.2255 13.2971 13.2971 13.6017 13.6017 13.6571 13.6571 17.6817 17.6817 17.7540 17.7540 19.0112 19.0112 19.1606 19.1606 19.2876 19.2876 19.7277 19.7277 19.7838 19.7838 20.3971 20.3971 20.3989 20.3989 21.0073 21.0073 22.8884 22.8884 22.9849 22.9849 23.0616 23.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.5216 0.5216 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 = 0.3333 0.5774 0.0846 ( 4272 PWs) bands (ev): -41.9571 -41.9571 -41.9569 -41.9569 -18.0215 -18.0215 -17.9856 -17.9856 -15.6316 -15.6316 -15.5694 -15.5694 -15.5559 -15.5559 -15.5444 -15.5444 2.2164 2.2164 2.2454 2.2454 2.2689 2.2689 2.3070 2.3070 3.4591 3.4591 3.4644 3.4644 3.5137 3.5137 3.5276 3.5276 3.9212 3.9212 3.9329 3.9329 5.4372 5.4372 5.4616 5.4616 5.4804 5.4804 5.4986 5.4986 10.1778 10.1778 10.4712 10.4712 10.8044 10.8044 10.8468 10.8468 11.5806 11.5806 11.6120 11.6120 11.6999 11.6999 12.1700 12.1700 12.7940 12.7940 12.8536 12.8536 13.9224 13.9224 13.9859 13.9859 17.7420 17.7420 17.8240 17.8240 18.7746 18.7746 18.8903 18.8903 19.4177 19.4177 19.7274 19.7274 19.7859 19.7859 20.3938 20.3938 21.0315 21.0315 21.0740 21.0740 22.0836 22.0836 22.1056 22.1056 23.6624 23.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.4832 0.4832 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 0.1283-0.0846 ( 4298 PWs) bands (ev): -42.0061 -42.0061 -42.0061 -42.0061 -17.8771 -17.8771 -17.8769 -17.8769 -15.5210 -15.5210 -15.5205 -15.5205 -15.2757 -15.2757 -15.2757 -15.2757 1.3082 1.3082 1.5760 1.5760 2.3671 2.3671 2.5887 2.5887 2.9529 2.9529 2.9570 2.9570 3.1169 3.1169 3.2345 3.2345 3.7076 3.7076 3.7293 3.7293 3.8760 3.8760 3.8791 3.8791 4.0135 4.0135 4.1098 4.1098 8.9372 8.9372 9.8147 9.8147 12.3083 12.3083 13.5464 13.5464 14.1313 14.1313 14.2324 14.2324 14.7760 14.7760 14.8536 14.8536 15.1421 15.1421 15.2085 15.2085 15.3704 15.3704 15.4966 15.4966 16.8663 16.8663 17.2941 17.2941 18.8314 18.8314 19.3223 19.3223 19.6215 19.6215 19.9018 19.9018 19.9459 19.9459 19.9840 19.9840 20.3545 20.3545 20.3908 20.3908 22.7888 22.7888 23.1470 23.1470 23.8016 23.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0846 ( 4256 PWs) bands (ev): -41.9915 -41.9915 -41.9914 -41.9914 -17.9130 -17.9130 -17.9128 -17.9128 -15.5489 -15.5489 -15.5484 -15.5484 -15.3551 -15.3551 -15.3550 -15.3550 1.7952 1.7952 1.9322 1.9322 2.2641 2.2641 2.3996 2.3996 2.9669 2.9669 2.9713 2.9713 3.3859 3.3859 3.4355 3.4355 3.7385 3.7385 3.7441 3.7441 3.9504 3.9504 3.9514 3.9514 4.4019 4.4019 4.6586 4.6586 9.3596 9.3596 10.0444 10.0444 12.0253 12.0253 12.6898 12.6898 12.9401 12.9401 13.1685 13.1685 14.3444 14.3444 14.4202 14.4202 14.6149 14.6149 15.0781 15.0781 15.1418 15.1418 15.2907 15.2907 16.6520 16.6520 16.8952 16.8952 17.9417 17.9417 18.6471 18.6471 19.4217 19.4217 19.7930 19.7930 20.0253 20.0253 20.2820 20.2820 20.8042 20.8042 21.0568 21.0568 22.4809 22.4809 22.9586 22.9586 23.5296 23.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0846 ( 4255 PWs) bands (ev): -41.9751 -41.9751 -41.9751 -41.9751 -17.9577 -17.9577 -17.9575 -17.9575 -15.6054 -15.6054 -15.6051 -15.6051 -15.4126 -15.4126 -15.4125 -15.4125 1.8426 1.8426 1.8808 1.8808 2.7758 2.7758 2.8906 2.8906 2.9778 2.9778 3.0135 3.0135 3.5707 3.5707 3.5828 3.5828 3.7520 3.7520 3.7580 3.7580 4.0738 4.0738 4.0754 4.0754 5.0701 5.0701 5.3153 5.3153 9.6968 9.6968 10.0356 10.0356 11.1091 11.1091 11.5131 11.5131 11.9950 11.9950 12.2506 12.2506 13.6821 13.6821 13.8106 13.8106 14.0915 14.0915 14.7208 14.7208 15.1789 15.1789 15.5767 15.5767 16.2864 16.2864 16.4923 16.4923 18.2513 18.2513 18.5203 18.5203 19.7211 19.7211 19.9372 19.9372 20.2422 20.2422 20.6114 20.6114 20.9307 20.9307 21.5020 21.5020 21.8920 21.8920 21.9455 21.9455 22.7813 22.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0846 ( 4246 PWs) bands (ev): -41.9644 -41.9644 -41.9642 -41.9642 -17.9891 -17.9891 -17.9888 -17.9888 -15.6557 -15.6557 -15.6554 -15.6554 -15.4322 -15.4322 -15.4319 -15.4319 1.7557 1.7557 1.7643 1.7643 2.9258 2.9258 2.9298 2.9298 3.4051 3.4051 3.4383 3.4383 3.6800 3.6800 3.7030 3.7030 3.8190 3.8190 3.8306 3.8306 4.1480 4.1480 4.1512 4.1512 5.6650 5.6650 5.8169 5.8169 9.6727 9.6727 9.7862 9.7862 10.1251 10.1251 10.6218 10.6218 11.5795 11.5795 11.7641 11.7641 13.3836 13.3836 13.4631 13.4631 13.7807 13.7807 14.5376 14.5376 15.1354 15.1354 15.6983 15.6983 16.3611 16.3611 16.7167 16.7167 18.2370 18.2370 18.4729 18.4729 20.1864 20.1864 20.2763 20.2763 20.3537 20.3537 20.7755 20.7755 20.8855 20.8855 21.4398 21.4398 21.5939 21.5939 21.9991 21.9991 22.5497 22.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0846 ( 4257 PWs) bands (ev): -41.9805 -41.9805 -41.9805 -41.9805 -17.9469 -17.9469 -17.9368 -17.9368 -15.5763 -15.5763 -15.5743 -15.5743 -15.4159 -15.4159 -15.3993 -15.3993 1.9514 1.9514 2.0102 2.0102 2.3937 2.3937 2.5474 2.5474 3.0237 3.0237 3.0492 3.0492 3.4529 3.4529 3.4709 3.4709 3.8219 3.8219 3.8294 3.8294 4.0374 4.0374 4.0410 4.0410 4.8098 4.8098 5.0711 5.0711 9.6364 9.6364 10.1147 10.1147 11.6874 11.6874 12.1115 12.1115 12.4511 12.4511 12.7320 12.7320 13.3166 13.3166 13.6565 13.6565 14.2383 14.2383 14.5279 14.5279 15.1165 15.1165 15.4052 15.4052 16.4982 16.4982 16.6869 16.6869 17.9439 17.9439 18.5750 18.5750 19.5273 19.5273 19.7535 19.7535 20.0936 20.0936 20.3406 20.3406 21.0258 21.0258 21.2907 21.2907 22.7886 22.7886 22.9572 22.9572 23.4082 23.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9103 0.9103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0846 ( 4260 PWs) bands (ev): -41.9670 -41.9670 -41.9669 -41.9669 -17.9877 -17.9877 -17.9719 -17.9719 -15.6321 -15.6321 -15.6238 -15.6238 -15.4540 -15.4540 -15.4397 -15.4397 1.8618 1.8618 1.8699 1.8699 2.7868 2.7868 2.8053 2.8053 3.2426 3.2426 3.2864 3.2864 3.5175 3.5175 3.5328 3.5328 3.9093 3.9093 3.9235 3.9235 4.2562 4.2562 4.2802 4.2802 5.4449 5.4449 5.6239 5.6239 9.7929 9.7929 10.0038 10.0038 10.6481 10.6481 11.0603 11.0603 11.8127 11.8127 12.0865 12.0865 12.9648 12.9648 13.2974 13.2974 13.6857 13.6857 14.2224 14.2224 14.8855 14.8855 14.9328 14.9328 16.5851 16.5851 16.8567 16.8567 18.4262 18.4262 18.6858 18.6858 19.9545 19.9545 20.0817 20.0817 20.2463 20.2463 20.5371 20.5371 20.7583 20.7583 21.0712 21.0712 22.2341 22.2341 22.5886 22.5886 23.1980 23.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0846 ( 4260 PWs) bands (ev): -41.9598 -41.9598 -41.9597 -41.9597 -18.0123 -18.0123 -17.9822 -17.9822 -15.6380 -15.6380 -15.6097 -15.6097 -15.5118 -15.5118 -15.4974 -15.4974 1.9989 1.9989 2.0144 2.0144 2.5548 2.5548 2.5633 2.5633 3.3937 3.3937 3.4035 3.4035 3.5180 3.5180 3.5363 3.5363 3.9361 3.9361 3.9485 3.9485 4.8734 4.8734 4.8871 4.8871 5.6597 5.6597 5.7430 5.7430 9.9722 9.9722 10.1673 10.1673 10.6515 10.6515 10.8936 10.8936 11.7411 11.7411 11.9970 11.9970 12.2191 12.2191 12.4010 12.4010 12.9114 12.9114 13.4295 13.4295 13.9675 13.9675 14.4378 14.4378 17.1967 17.1967 17.3764 17.3764 18.7828 18.7828 19.0317 19.0317 19.3826 19.3826 19.7791 19.7791 20.3605 20.3605 20.5357 20.5357 20.7714 20.7714 21.3772 21.3772 22.0545 22.0545 22.6098 22.6098 23.1699 23.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6063 0.6063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.7850 ev ! total energy = -642.68143498 Ry Harris-Foulkes estimate = -642.68143499 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.30095709 Ry hartree contribution = 97.71561721 Ry xc contribution = -154.09418783 Ry ewald contribution = -525.00145571 Ry smearing contrib. (-TS) = -0.00045157 Ry convergence has been achieved in 10 iterations Writing output data file InMoS2.save init_run : 2.37s CPU 2.44s WALL ( 1 calls) electrons : 83.29s CPU 84.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.07s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 72.06s CPU 73.06s WALL ( 10 calls) sum_band : 9.84s CPU 9.96s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 1.43s CPU 1.44s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 651 calls) cegterg : 69.05s CPU 69.90s WALL ( 310 calls) Called by sum_band: sum_band:bec : 2.83s CPU 2.83s WALL ( 310 calls) addusdens : 0.74s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 34.16s CPU 34.74s WALL ( 1490 calls) s_psi : 6.68s CPU 6.68s WALL ( 1490 calls) g_psi : 0.07s CPU 0.08s WALL ( 1149 calls) cdiaghg : 22.44s CPU 22.64s WALL ( 1459 calls) cegterg:over : 2.81s CPU 2.86s WALL ( 1149 calls) cegterg:upda : 2.11s CPU 2.16s WALL ( 1149 calls) cegterg:last : 0.74s CPU 0.73s WALL ( 310 calls) cdiaghg:chol : 1.38s CPU 1.34s WALL ( 1459 calls) cdiaghg:inve : 0.97s CPU 0.98s WALL ( 1459 calls) cdiaghg:para : 1.77s CPU 1.79s WALL ( 2918 calls) Called by h_psi: h_psi:vloc : 24.32s CPU 24.91s WALL ( 1490 calls) h_psi:vnl : 9.72s CPU 9.71s WALL ( 1490 calls) add_vuspsi : 5.41s CPU 5.35s WALL ( 1490 calls) General routines calbec : 5.85s CPU 5.90s WALL ( 1800 calls) fft : 0.08s CPU 0.08s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 26.83s CPU 27.41s WALL ( 390324 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 10.69s CPU 11.10s WALL ( 390733 calls) PWSCF : 1m30.68s CPU 1m33.33s WALL This run was terminated on: 19:34:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=