Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 33 9 2029 1065 158 Max 51 34 10 2036 1080 163 Sum 3667 2395 673 146399 77233 11527 bravais-lattice index = 14 lattice parameter (alat) = 13.1619 a.u. unit-cell volume = 1612.2976 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 13.161945 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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: /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 PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 146399 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 77233 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 276, 88) NL pseudopotentials 0.64 Mb ( 138, 306) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2036) G-vector shells 0.01 Mb ( 709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 276, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.82 Mb ( 306, 2, 88) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96140, renormalised to 74.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 18.0 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.5 total cpu time spent up to now is 28.4 secs total energy = -465.55115421 Ry Harris-Foulkes estimate = -465.68139990 Ry estimated scf accuracy < 0.20138783 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 4.3 total cpu time spent up to now is 34.5 secs total energy = -465.53731518 Ry Harris-Foulkes estimate = -465.66689359 Ry estimated scf accuracy < 0.26215654 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.4 secs total energy = -465.60029867 Ry Harris-Foulkes estimate = -465.64924488 Ry estimated scf accuracy < 0.15356251 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.5 secs total energy = -465.62041218 Ry Harris-Foulkes estimate = -465.62055342 Ry estimated scf accuracy < 0.00119495 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.61E-06, avg # of iterations = 11.5 total cpu time spent up to now is 53.3 secs total energy = -465.62102240 Ry Harris-Foulkes estimate = -465.62114787 Ry estimated scf accuracy < 0.00038633 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 2.7 total cpu time spent up to now is 58.1 secs total energy = -465.62106059 Ry Harris-Foulkes estimate = -465.62106345 Ry estimated scf accuracy < 0.00001317 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.8 total cpu time spent up to now is 63.3 secs total energy = -465.62106276 Ry Harris-Foulkes estimate = -465.62106294 Ry estimated scf accuracy < 0.00000090 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.1 secs total energy = -465.62106294 Ry Harris-Foulkes estimate = -465.62106293 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.6 secs total energy = -465.62106295 Ry Harris-Foulkes estimate = -465.62106295 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.9 total cpu time spent up to now is 77.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9577 PWs) bands (ev): -57.2345 -57.2345 -33.0771 -33.0771 -30.5970 -30.5970 -30.5970 -30.5970 -25.3095 -25.3095 -25.3071 -25.3071 -11.3210 -11.3210 -10.5602 -10.5602 -10.5602 -10.5602 -10.5217 -10.5217 -10.4844 -10.4844 -10.4844 -10.4844 -8.9898 -8.9898 -8.9667 -8.9667 -8.7260 -8.7260 -8.7260 -8.7260 -8.7010 -8.7010 -8.7010 -8.7010 -1.1420 -1.1420 -0.4506 -0.4506 -0.4506 -0.4506 -0.3993 -0.3993 -0.2994 -0.2994 -0.2994 -0.2994 0.1590 0.1590 0.1899 0.1899 0.1899 0.1899 1.7002 1.7002 1.7002 1.7002 1.7599 1.7599 2.1431 2.1431 2.2965 2.2965 2.2965 2.2965 2.5413 2.5413 2.6103 2.6103 2.6103 2.6103 4.6871 4.6871 4.6871 4.6871 4.8088 4.8088 8.1623 8.1623 8.3283 8.3283 8.3283 8.3283 9.3219 9.3219 9.6989 9.6989 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 0.9987 0.9987 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 0.3062 ( 9645 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5971 -30.5971 -25.3091 -25.3091 -25.3074 -25.3074 -11.2774 -11.2774 -10.6004 -10.6004 -10.5981 -10.5981 -10.5834 -10.5834 -10.4755 -10.4755 -10.4535 -10.4535 -8.9726 -8.9726 -8.9587 -8.9587 -8.7154 -8.7154 -8.7020 -8.7020 -8.6973 -8.6973 -8.6893 -8.6893 -0.9467 -0.9467 -0.4842 -0.4842 -0.4686 -0.4686 -0.4023 -0.4023 -0.3323 -0.3323 -0.3024 -0.3024 0.0867 0.0867 0.4392 0.4392 0.4545 0.4545 1.5000 1.5000 1.5220 1.5220 1.7457 1.7457 1.8077 1.8077 2.1666 2.1666 2.2500 2.2500 2.3710 2.3710 2.4270 2.4270 2.4871 2.4871 4.7767 4.7767 4.8292 4.8292 4.9354 4.9354 8.1506 8.1506 8.1517 8.1517 8.7357 8.7357 9.7199 9.7199 10.1070 10.1081 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 0.9999 0.9999 0.9942 0.9942 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9684 PWs) bands (ev): -57.2348 -57.2348 -33.0772 -33.0772 -30.5971 -30.5971 -30.5971 -30.5971 -25.3083 -25.3083 -25.3082 -25.3082 -11.2222 -11.2222 -10.6775 -10.6775 -10.6245 -10.6245 -10.6239 -10.6239 -10.4597 -10.4597 -10.4346 -10.4346 -8.9571 -8.9571 -8.9503 -8.9503 -8.7028 -8.7028 -8.6957 -8.6957 -8.6802 -8.6802 -8.6761 -8.6761 -0.7745 -0.7745 -0.5840 -0.5840 -0.5689 -0.5689 -0.2114 -0.2114 -0.2064 -0.2064 -0.1607 -0.1607 -0.0373 -0.0373 0.6398 0.6398 0.6411 0.6411 1.1971 1.1971 1.3203 1.3203 1.3225 1.3225 1.9285 1.9285 2.1448 2.1448 2.1539 2.1539 2.2071 2.2071 2.2275 2.2275 2.3345 2.3345 4.8348 4.8348 4.9473 4.9473 5.0441 5.0441 8.0101 8.0101 8.0143 8.0143 9.7317 9.7317 9.8596 9.8596 10.9331 10.9334 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 0.9913 0.9913 0.0284 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9645 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3091 -25.3091 -25.3074 -25.3074 -11.2774 -11.2774 -10.6004 -10.6004 -10.5981 -10.5981 -10.5834 -10.5834 -10.4755 -10.4755 -10.4535 -10.4535 -8.9726 -8.9726 -8.9587 -8.9587 -8.7154 -8.7154 -8.7020 -8.7020 -8.6973 -8.6973 -8.6893 -8.6893 -0.9467 -0.9467 -0.4842 -0.4842 -0.4686 -0.4686 -0.4023 -0.4023 -0.3323 -0.3323 -0.3024 -0.3024 0.0867 0.0867 0.4392 0.4392 0.4545 0.4545 1.5000 1.5000 1.5220 1.5220 1.7457 1.7457 1.8077 1.8077 2.1666 2.1666 2.2500 2.2500 2.3710 2.3710 2.4270 2.4270 2.4871 2.4871 4.7767 4.7767 4.8292 4.8292 4.9354 4.9354 8.1506 8.1506 8.1517 8.1517 8.7357 8.7357 9.7199 9.7199 10.1071 10.1082 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 0.9999 0.9999 0.9942 0.9942 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9613 PWs) bands (ev): -57.2346 -57.2346 -33.0771 -33.0771 -30.5970 -30.5970 -30.5970 -30.5970 -25.3091 -25.3091 -25.3075 -25.3075 -11.2655 -11.2655 -10.6584 -10.6584 -10.5558 -10.5558 -10.5361 -10.5361 -10.5071 -10.5071 -10.4841 -10.4841 -8.9661 -8.9661 -8.9567 -8.9567 -8.7059 -8.7059 -8.7003 -8.7003 -8.6983 -8.6983 -8.6829 -8.6829 -0.9195 -0.9195 -0.5988 -0.5988 -0.5071 -0.5071 -0.3026 -0.3026 -0.2830 -0.2830 -0.2439 -0.2439 0.2864 0.2864 0.2992 0.2992 0.5014 0.5014 1.5173 1.5173 1.5505 1.5505 1.6108 1.6108 1.7791 1.7791 2.0686 2.0686 2.1536 2.1536 2.2524 2.2524 2.3059 2.3059 2.5801 2.5801 4.6919 4.6919 4.9513 4.9513 5.0475 5.0475 7.7898 7.7898 8.3282 8.3282 8.9176 8.9176 9.9147 9.9147 10.0942 10.0944 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 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9646 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3085 -25.3085 -25.3079 -25.3079 -11.2115 -11.2115 -10.7222 -10.7222 -10.6035 -10.6035 -10.5651 -10.5651 -10.4895 -10.4895 -10.4688 -10.4688 -8.9509 -8.9509 -8.9481 -8.9481 -8.6952 -8.6952 -8.6923 -8.6923 -8.6787 -8.6787 -8.6726 -8.6726 -0.8341 -0.8341 -0.5676 -0.5676 -0.4577 -0.4577 -0.4105 -0.4105 -0.1614 -0.1614 -0.1186 -0.1186 0.2630 0.2630 0.5630 0.5630 0.6265 0.6265 1.2833 1.2833 1.3196 1.3196 1.5469 1.5469 1.6679 1.6679 1.8611 1.8611 2.0422 2.0422 2.0837 2.0837 2.1429 2.1429 2.4346 2.4346 4.8082 4.8082 5.0561 5.0561 5.1596 5.1596 7.6233 7.6233 8.1622 8.1622 9.8574 9.8574 10.3867 10.3867 10.6723 10.6724 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9645 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3086 -25.3086 -25.3078 -25.3078 -11.2269 -11.2269 -10.6985 -10.6985 -10.6251 -10.6251 -10.5345 -10.5345 -10.5138 -10.5138 -10.4438 -10.4438 -8.9564 -8.9564 -8.9506 -8.9506 -8.7008 -8.7008 -8.6923 -8.6923 -8.6826 -8.6826 -8.6794 -8.6794 -0.7120 -0.7120 -0.6453 -0.6453 -0.5557 -0.5557 -0.3641 -0.3641 -0.2497 -0.2497 -0.1864 -0.1864 0.2912 0.2912 0.3992 0.3992 0.6832 0.6832 1.2752 1.2752 1.4815 1.4815 1.6032 1.6032 1.7039 1.7039 1.8366 1.8366 2.1669 2.1669 2.2055 2.2055 2.2537 2.2537 2.3400 2.3400 4.8991 4.8991 4.9415 4.9415 5.0613 5.0613 7.9248 7.9248 8.0002 8.0002 9.5097 9.5097 10.2079 10.2079 10.6443 10.7086 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 0.5023 0.5023 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9684 PWs) bands (ev): -57.2348 -57.2348 -33.0772 -33.0772 -30.5971 -30.5971 -30.5971 -30.5971 -25.3083 -25.3083 -25.3082 -25.3082 -11.2222 -11.2222 -10.6775 -10.6775 -10.6245 -10.6245 -10.6239 -10.6239 -10.4597 -10.4597 -10.4346 -10.4346 -8.9571 -8.9571 -8.9503 -8.9503 -8.7028 -8.7028 -8.6957 -8.6957 -8.6802 -8.6802 -8.6761 -8.6761 -0.7745 -0.7745 -0.5840 -0.5840 -0.5689 -0.5689 -0.2114 -0.2114 -0.2064 -0.2064 -0.1607 -0.1607 -0.0373 -0.0373 0.6398 0.6398 0.6411 0.6411 1.1971 1.1971 1.3203 1.3203 1.3225 1.3225 1.9285 1.9285 2.1448 2.1448 2.1539 2.1539 2.2071 2.2071 2.2275 2.2275 2.3345 2.3345 4.8348 4.8348 4.9473 4.9473 5.0441 5.0441 8.0101 8.0101 8.0143 8.0143 9.7317 9.7317 9.8596 9.8596 10.9332 10.9370 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 0.9913 0.9913 0.0284 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9646 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3085 -25.3085 -25.3079 -25.3079 -11.2115 -11.2115 -10.7222 -10.7222 -10.6035 -10.6035 -10.5651 -10.5651 -10.4895 -10.4895 -10.4688 -10.4688 -8.9509 -8.9509 -8.9481 -8.9481 -8.6952 -8.6952 -8.6923 -8.6923 -8.6787 -8.6787 -8.6726 -8.6726 -0.8341 -0.8341 -0.5676 -0.5676 -0.4577 -0.4577 -0.4105 -0.4105 -0.1614 -0.1614 -0.1186 -0.1186 0.2630 0.2630 0.5630 0.5630 0.6265 0.6265 1.2833 1.2833 1.3196 1.3196 1.5469 1.5469 1.6679 1.6679 1.8611 1.8611 2.0422 2.0422 2.0837 2.0837 2.1429 2.1429 2.4346 2.4346 4.8082 4.8082 5.0561 5.0561 5.1596 5.1596 7.6233 7.6233 8.1622 8.1622 9.8574 9.8574 10.3867 10.3867 10.6724 10.6724 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9640 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3086 -25.3086 -25.3078 -25.3078 -11.2033 -11.2033 -10.7253 -10.7253 -10.5582 -10.5582 -10.5514 -10.5514 -10.5290 -10.5290 -10.5120 -10.5120 -8.9481 -8.9481 -8.9430 -8.9430 -8.6963 -8.6963 -8.6852 -8.6852 -8.6750 -8.6750 -8.6653 -8.6653 -0.9912 -0.9912 -0.5761 -0.5761 -0.3408 -0.3408 -0.3047 -0.3047 -0.0636 -0.0636 -0.0211 -0.0211 0.4200 0.4200 0.4230 0.4230 0.6611 0.6611 1.2528 1.2528 1.3462 1.3462 1.3775 1.3775 1.4849 1.4849 1.8396 1.8396 1.8822 1.8822 2.0089 2.0089 2.1076 2.1076 2.5683 2.5683 4.6735 4.6735 5.1893 5.1893 5.2872 5.2872 7.2889 7.2889 8.3273 8.3273 10.1844 10.1844 10.3435 10.3435 11.1252 11.1252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9646 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3085 -25.3085 -25.3079 -25.3079 -11.2115 -11.2115 -10.7222 -10.7222 -10.6035 -10.6035 -10.5651 -10.5651 -10.4895 -10.4895 -10.4688 -10.4688 -8.9509 -8.9509 -8.9481 -8.9481 -8.6952 -8.6952 -8.6923 -8.6923 -8.6787 -8.6787 -8.6726 -8.6726 -0.8341 -0.8341 -0.5676 -0.5676 -0.4577 -0.4577 -0.4105 -0.4105 -0.1614 -0.1614 -0.1186 -0.1186 0.2630 0.2630 0.5630 0.5630 0.6265 0.6265 1.2833 1.2833 1.3196 1.3196 1.5469 1.5469 1.6679 1.6679 1.8611 1.8611 2.0422 2.0422 2.0837 2.0837 2.1429 2.1429 2.4346 2.4346 4.8082 4.8082 5.0561 5.0561 5.1596 5.1596 7.6233 7.6233 8.1622 8.1622 9.8574 9.8574 10.3867 10.3867 10.6723 10.6724 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9645 PWs) bands (ev): -57.2347 -57.2347 -33.0772 -33.0772 -30.5971 -30.5971 -30.5970 -30.5970 -25.3086 -25.3086 -25.3078 -25.3078 -11.2269 -11.2269 -10.6985 -10.6985 -10.6251 -10.6251 -10.5345 -10.5345 -10.5138 -10.5138 -10.4438 -10.4438 -8.9564 -8.9564 -8.9506 -8.9506 -8.7008 -8.7008 -8.6923 -8.6923 -8.6826 -8.6826 -8.6794 -8.6794 -0.7120 -0.7120 -0.6453 -0.6453 -0.5557 -0.5557 -0.3641 -0.3641 -0.2497 -0.2497 -0.1864 -0.1864 0.2912 0.2912 0.3992 0.3992 0.6832 0.6832 1.2752 1.2752 1.4815 1.4815 1.6032 1.6032 1.7039 1.7039 1.8366 1.8366 2.1669 2.1669 2.2055 2.2055 2.2537 2.2537 2.3400 2.3400 4.8991 4.8991 4.9415 4.9415 5.0613 5.0613 7.9248 7.9248 8.0002 8.0002 9.5097 9.5097 10.2079 10.2079 10.6444 10.7070 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 0.5022 0.5022 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9620 PWs) bands (ev): -57.2346 -57.2346 -33.0771 -33.0771 -30.5970 -30.5970 -30.5970 -30.5970 -25.3082 -25.3082 -25.3082 -25.3082 -11.1930 -11.1930 -10.7534 -10.7534 -10.5955 -10.5955 -10.5451 -10.5451 -10.5175 -10.5175 -10.4737 -10.4737 -8.9465 -8.9465 -8.9443 -8.9443 -8.6901 -8.6901 -8.6895 -8.6895 -8.6738 -8.6738 -8.6697 -8.6697 -0.8282 -0.8282 -0.5950 -0.5950 -0.3673 -0.3673 -0.3333 -0.3333 -0.3277 -0.3277 -0.0402 -0.0402 0.5143 0.5143 0.5310 0.5310 0.5525 0.5525 1.3131 1.3131 1.3545 1.3545 1.5066 1.5066 1.6691 1.6691 1.7392 1.7392 1.8592 1.8592 1.9025 1.9025 2.2679 2.2679 2.2989 2.2989 4.9248 4.9248 4.9919 4.9919 5.2512 5.2512 7.5393 7.5393 8.0979 8.0979 10.6337 10.6337 10.6393 10.6393 10.7710 10.7711 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 0.1325 0.1325 0.0011 0.0011 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 4.8993 ev ! total energy = -465.62106295 Ry Harris-Foulkes estimate = -465.62106295 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -195.25164068 Ry hartree contribution = 121.95955611 Ry xc contribution = -107.19221042 Ry ewald contribution = -285.13624739 Ry smearing contrib. (-TS) = -0.00052057 Ry convergence has been achieved in 10 iterations Writing output data file K2MoCl6.save init_run : 1.98s CPU 2.09s WALL ( 1 calls) electrons : 59.03s CPU 59.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.02s CPU 49.57s WALL ( 11 calls) sum_band : 8.33s CPU 8.45s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.55s CPU 1.57s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 299 calls) cegterg : 47.26s CPU 47.73s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.46s WALL ( 143 calls) addusdens : 0.88s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 29.22s CPU 29.63s WALL ( 715 calls) s_psi : 2.22s CPU 2.20s WALL ( 715 calls) g_psi : 0.02s CPU 0.03s WALL ( 559 calls) cdiaghg : 13.31s CPU 13.37s WALL ( 689 calls) cegterg:over : 1.48s CPU 1.51s WALL ( 559 calls) cegterg:upda : 0.97s CPU 1.02s WALL ( 559 calls) cegterg:last : 0.39s CPU 0.37s WALL ( 143 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 689 calls) cdiaghg:inve : 0.40s CPU 0.40s WALL ( 689 calls) cdiaghg:para : 0.82s CPU 0.87s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 24.42s CPU 24.81s WALL ( 715 calls) h_psi:vnl : 4.74s CPU 4.75s WALL ( 715 calls) add_vuspsi : 2.52s CPU 2.54s WALL ( 715 calls) General routines calbec : 3.06s CPU 3.02s WALL ( 858 calls) fft : 0.28s CPU 0.27s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 27.65s CPU 28.16s WALL ( 157684 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 18.63s CPU 18.74s WALL ( 158107 calls) PWSCF : 1m 6.08s CPU 1m21.13s WALL This run was terminated on: 9:30:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=