Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:28 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 130 35 10 8344 1192 174 Max 131 36 11 8350 1223 179 Sum 9391 2587 721 600875 87027 12675 bravais-lattice index = 14 lattice parameter (alat) = 14.6037 a.u. unit-cell volume = 2202.3067 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 14.603746 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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: 600875 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 306, 92) NL pseudopotentials 0.55 Mb ( 153, 236) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8346) G-vector shells 0.02 Mb ( 2028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 306, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.66 Mb ( 236, 2, 92) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 75.99567, renormalised to 76.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 95.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -359.41251232 Ry Harris-Foulkes estimate = -363.88884256 Ry estimated scf accuracy < 5.67889108 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 4.2 negative rho (up, down): 1.271E-04 0.000E+00 total cpu time spent up to now is 23.3 secs total energy = -356.68701709 Ry Harris-Foulkes estimate = -367.04503893 Ry estimated scf accuracy < 31.11891603 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -362.06920870 Ry Harris-Foulkes estimate = -362.84621182 Ry estimated scf accuracy < 2.03031712 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.8 secs total energy = -362.32765738 Ry Harris-Foulkes estimate = -362.39092462 Ry estimated scf accuracy < 0.17558138 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -362.35841489 Ry Harris-Foulkes estimate = -362.36965236 Ry estimated scf accuracy < 0.03430463 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 4.2 total cpu time spent up to now is 48.8 secs total energy = -362.36131280 Ry Harris-Foulkes estimate = -362.36214487 Ry estimated scf accuracy < 0.00234860 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 6.1 total cpu time spent up to now is 58.2 secs total energy = -362.36213662 Ry Harris-Foulkes estimate = -362.36222680 Ry estimated scf accuracy < 0.00028351 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.5 secs total energy = -362.36213960 Ry Harris-Foulkes estimate = -362.36215749 Ry estimated scf accuracy < 0.00004539 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 3.0 total cpu time spent up to now is 70.6 secs total energy = -362.36215546 Ry Harris-Foulkes estimate = -362.36215729 Ry estimated scf accuracy < 0.00000693 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 1.5 total cpu time spent up to now is 75.6 secs total energy = -362.36215530 Ry Harris-Foulkes estimate = -362.36215588 Ry estimated scf accuracy < 0.00000143 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 82.6 secs total energy = -362.36215573 Ry Harris-Foulkes estimate = -362.36215585 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 2.5 total cpu time spent up to now is 88.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -18.3854 -18.3854 -18.2629 -18.2629 -18.2579 -18.2579 -18.2579 -18.2579 -18.2337 -18.2337 -18.2337 -18.2337 -9.7884 -9.7884 -9.0097 -9.0097 -9.0097 -9.0097 -7.7213 -7.7213 -7.7213 -7.7213 -6.9078 -6.9078 -6.9078 -6.9078 -6.8306 -6.8306 -6.5998 -6.5998 -6.4953 -6.4953 -6.4324 -6.4324 -6.4324 -6.4324 -6.1446 -6.1446 -6.1446 -6.1446 -5.7554 -5.7554 -4.5444 -4.5444 -4.3122 -4.3122 -4.3122 -4.3122 -3.9486 -3.9486 -3.9486 -3.9486 -3.9414 -3.9414 -3.8328 -3.8328 -3.7076 -3.7076 -3.7076 -3.7076 -3.5770 -3.5770 -3.5694 -3.5694 -3.5694 -3.5694 -3.3550 -3.3550 -3.3550 -3.3550 -2.9857 -2.9857 -2.9857 -2.9857 -2.9252 -2.9252 3.2271 3.2271 3.2271 3.2271 4.6533 4.6533 4.6912 4.6912 4.6912 4.6912 4.7189 4.7189 5.0306 5.0306 5.0306 5.0306 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 k = 0.0000 0.0000 0.3062 ( 10864 PWs) bands (ev): -18.3689 -18.3689 -18.2772 -18.2772 -18.2572 -18.2572 -18.2545 -18.2545 -18.2375 -18.2375 -18.2372 -18.2372 -9.7563 -9.7563 -8.9914 -8.9914 -8.9907 -8.9907 -7.8381 -7.8381 -7.8188 -7.8188 -7.0782 -7.0782 -6.9134 -6.9134 -6.9130 -6.9130 -6.5824 -6.5824 -6.4379 -6.4379 -6.2429 -6.2429 -6.1763 -6.1763 -6.0668 -6.0668 -5.8568 -5.8568 -5.7495 -5.7495 -4.8428 -4.8428 -4.6485 -4.6485 -4.5532 -4.5532 -3.9895 -3.9895 -3.9734 -3.9734 -3.9030 -3.9030 -3.8446 -3.8446 -3.8230 -3.8230 -3.7281 -3.7281 -3.6217 -3.6217 -3.5945 -3.5945 -3.5857 -3.5857 -3.2732 -3.2732 -3.2656 -3.2656 -2.8827 -2.8827 -2.7651 -2.7651 -2.7107 -2.7107 3.1800 3.1800 3.1993 3.1993 4.6335 4.6335 4.8072 4.8072 4.8291 4.8291 4.9759 4.9759 5.0730 5.0730 5.0860 5.0860 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 k = 0.0000 0.0000-0.6124 ( 10880 PWs) bands (ev): -18.3397 -18.3397 -18.3070 -18.3070 -18.2502 -18.2502 -18.2475 -18.2475 -18.2448 -18.2448 -18.2442 -18.2442 -9.7225 -9.7225 -8.9717 -8.9717 -8.9702 -8.9702 -7.9342 -7.9342 -7.9050 -7.9050 -7.2770 -7.2770 -6.9092 -6.9092 -6.9030 -6.9030 -6.5613 -6.5613 -6.2122 -6.2122 -6.2102 -6.2102 -6.1153 -6.1153 -5.8256 -5.8256 -5.6941 -5.6941 -5.2660 -5.2660 -5.2092 -5.2092 -5.1367 -5.1367 -4.9865 -4.9865 -4.0351 -4.0351 -4.0074 -4.0074 -3.8342 -3.8342 -3.7589 -3.7589 -3.7454 -3.7454 -3.7057 -3.7057 -3.7043 -3.7043 -3.6977 -3.6977 -3.6954 -3.6954 -3.2208 -3.2208 -3.2111 -3.2111 -2.8432 -2.8432 -2.5834 -2.5834 -2.5059 -2.5059 3.1349 3.1349 3.1728 3.1728 4.6056 4.6056 4.9209 4.9209 4.9303 4.9303 5.0163 5.0163 5.2509 5.2509 5.3783 5.3783 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 k = 0.0000 0.2887-0.1021 ( 10864 PWs) bands (ev): -18.3689 -18.3689 -18.2772 -18.2772 -18.2572 -18.2572 -18.2545 -18.2545 -18.2375 -18.2375 -18.2372 -18.2372 -9.7563 -9.7563 -8.9914 -8.9914 -8.9907 -8.9907 -7.8381 -7.8381 -7.8188 -7.8188 -7.0782 -7.0782 -6.9134 -6.9134 -6.9130 -6.9130 -6.5824 -6.5824 -6.4379 -6.4379 -6.2429 -6.2429 -6.1763 -6.1763 -6.0668 -6.0668 -5.8568 -5.8568 -5.7495 -5.7495 -4.8428 -4.8428 -4.6485 -4.6485 -4.5532 -4.5532 -3.9895 -3.9895 -3.9734 -3.9734 -3.9030 -3.9030 -3.8446 -3.8446 -3.8230 -3.8230 -3.7281 -3.7281 -3.6217 -3.6217 -3.5945 -3.5945 -3.5857 -3.5857 -3.2732 -3.2732 -3.2656 -3.2656 -2.8827 -2.8827 -2.7651 -2.7651 -2.7107 -2.7107 3.1800 3.1800 3.1993 3.1993 4.6335 4.6335 4.8072 4.8072 4.8291 4.8291 4.9759 4.9759 5.0730 5.0730 5.0860 5.0860 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 k = 0.0000 0.2887 0.2041 ( 10882 PWs) bands (ev): -18.3651 -18.3651 -18.2708 -18.2708 -18.2612 -18.2612 -18.2582 -18.2582 -18.2439 -18.2439 -18.2334 -18.2334 -9.7593 -9.7593 -9.0098 -9.0098 -8.9866 -8.9866 -7.8711 -7.8711 -7.7216 -7.7216 -6.9514 -6.9514 -6.8993 -6.8993 -6.8235 -6.8235 -6.6484 -6.6484 -6.5847 -6.5847 -6.3954 -6.3954 -6.1709 -6.1709 -6.1482 -6.1482 -5.7749 -5.7749 -5.6442 -5.6442 -5.1282 -5.1282 -4.5952 -4.5952 -4.4735 -4.4735 -3.9608 -3.9608 -3.9580 -3.9580 -3.9493 -3.9493 -3.8054 -3.8054 -3.7767 -3.7767 -3.7641 -3.7641 -3.5726 -3.5726 -3.5410 -3.5410 -3.4681 -3.4681 -3.3216 -3.3216 -3.2024 -3.2024 -2.9854 -2.9854 -2.8532 -2.8532 -2.6578 -2.6578 3.1045 3.1045 3.2465 3.2465 4.6341 4.6341 4.8308 4.8308 4.8524 4.8524 5.0587 5.0587 5.0781 5.0781 5.1122 5.1122 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 k = 0.0000 0.2887-0.7144 ( 10843 PWs) bands (ev): -18.3407 -18.3407 -18.2952 -18.2952 -18.2571 -18.2571 -18.2545 -18.2545 -18.2491 -18.2491 -18.2370 -18.2370 -9.7398 -9.7398 -8.9989 -8.9989 -8.9912 -8.9912 -7.8335 -7.8335 -7.8123 -7.8123 -7.0839 -7.0839 -6.9054 -6.9054 -6.8907 -6.8907 -6.5702 -6.5702 -6.3970 -6.3970 -6.2015 -6.2015 -6.1688 -6.1688 -6.0488 -6.0488 -5.8229 -5.8229 -5.7806 -5.7806 -4.9837 -4.9837 -4.9015 -4.9015 -4.7729 -4.7729 -3.9951 -3.9951 -3.9772 -3.9772 -3.9064 -3.9064 -3.7877 -3.7877 -3.7696 -3.7696 -3.7040 -3.7040 -3.6300 -3.6300 -3.5852 -3.5852 -3.5040 -3.5040 -3.2337 -3.2337 -3.1460 -3.1460 -2.8066 -2.8066 -2.7333 -2.7333 -2.6639 -2.6639 3.0655 3.0655 3.2090 3.2090 4.6570 4.6570 4.8379 4.8379 4.9742 4.9742 5.1169 5.1169 5.2312 5.2312 5.3125 5.3126 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 k = 0.0000 0.2887-0.4082 ( 10841 PWs) bands (ev): -18.3474 -18.3474 -18.2929 -18.2929 -18.2603 -18.2603 -18.2487 -18.2487 -18.2445 -18.2445 -18.2395 -18.2395 -9.7371 -9.7371 -8.9999 -8.9999 -8.9709 -8.9709 -7.9208 -7.9208 -7.8084 -7.8084 -7.0916 -7.0916 -6.9071 -6.9071 -6.8703 -6.8703 -6.5844 -6.5844 -6.5276 -6.5276 -6.2011 -6.2011 -6.1659 -6.1659 -5.9010 -5.9010 -5.7949 -5.7949 -5.4245 -5.4245 -5.1914 -5.1914 -5.0611 -5.0611 -4.6473 -4.6473 -4.0063 -4.0063 -3.9621 -3.9621 -3.9162 -3.9162 -3.7904 -3.7904 -3.7646 -3.7646 -3.7478 -3.7478 -3.6993 -3.6993 -3.6704 -3.6704 -3.4034 -3.4034 -3.2143 -3.2143 -3.2062 -3.2062 -2.8342 -2.8342 -2.7997 -2.7997 -2.5417 -2.5417 3.1394 3.1394 3.1615 3.1615 4.6705 4.6705 4.8060 4.8060 4.9454 4.9454 5.0958 5.0958 5.2130 5.2131 5.2825 5.2825 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 k = 0.0000-0.5774 0.2041 ( 10880 PWs) bands (ev): -18.3397 -18.3397 -18.3070 -18.3070 -18.2502 -18.2502 -18.2475 -18.2475 -18.2448 -18.2448 -18.2442 -18.2442 -9.7225 -9.7225 -8.9717 -8.9717 -8.9702 -8.9702 -7.9342 -7.9342 -7.9050 -7.9050 -7.2770 -7.2770 -6.9092 -6.9092 -6.9030 -6.9030 -6.5613 -6.5613 -6.2122 -6.2122 -6.2102 -6.2102 -6.1153 -6.1153 -5.8256 -5.8256 -5.6941 -5.6941 -5.2660 -5.2660 -5.2092 -5.2092 -5.1367 -5.1367 -4.9865 -4.9865 -4.0351 -4.0351 -4.0074 -4.0074 -3.8342 -3.8342 -3.7589 -3.7589 -3.7454 -3.7454 -3.7057 -3.7057 -3.7043 -3.7043 -3.6977 -3.6977 -3.6954 -3.6954 -3.2208 -3.2208 -3.2111 -3.2111 -2.8432 -2.8432 -2.5834 -2.5834 -2.5059 -2.5059 3.1349 3.1349 3.1728 3.1728 4.6056 4.6056 4.9209 4.9209 4.9303 4.9303 5.0163 5.0163 5.2509 5.2509 5.3783 5.3783 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 k = 0.0000-0.5774 0.5103 ( 10843 PWs) bands (ev): -18.3407 -18.3407 -18.2952 -18.2952 -18.2571 -18.2571 -18.2545 -18.2545 -18.2491 -18.2491 -18.2370 -18.2370 -9.7398 -9.7398 -8.9989 -8.9989 -8.9912 -8.9912 -7.8335 -7.8335 -7.8123 -7.8123 -7.0839 -7.0839 -6.9054 -6.9054 -6.8907 -6.8907 -6.5702 -6.5702 -6.3970 -6.3970 -6.2015 -6.2015 -6.1688 -6.1688 -6.0488 -6.0488 -5.8229 -5.8229 -5.7806 -5.7806 -4.9837 -4.9837 -4.9015 -4.9015 -4.7729 -4.7729 -3.9951 -3.9951 -3.9772 -3.9772 -3.9064 -3.9064 -3.7877 -3.7877 -3.7696 -3.7696 -3.7040 -3.7040 -3.6300 -3.6300 -3.5852 -3.5852 -3.5040 -3.5040 -3.2337 -3.2337 -3.1460 -3.1460 -2.8066 -2.8066 -2.7333 -2.7333 -2.6639 -2.6639 3.0655 3.0655 3.2090 3.2090 4.6570 4.6570 4.8379 4.8379 4.9742 4.9742 5.1169 5.1169 5.2312 5.2312 5.3126 5.3126 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 k = 0.0000-0.5774-0.4082 ( 10846 PWs) bands (ev): -18.3406 -18.3406 -18.2788 -18.2788 -18.2630 -18.2630 -18.2596 -18.2596 -18.2585 -18.2585 -18.2332 -18.2332 -9.7565 -9.7565 -9.0246 -9.0246 -9.0099 -9.0099 -7.7219 -7.7219 -7.6973 -7.6973 -6.8930 -6.8930 -6.8558 -6.8558 -6.7521 -6.7521 -6.6248 -6.6248 -6.5737 -6.5737 -6.3642 -6.3642 -6.3332 -6.3332 -6.1382 -6.1382 -6.1328 -6.1328 -5.7693 -5.7693 -4.9556 -4.9556 -4.7684 -4.7684 -4.6656 -4.6656 -3.9735 -3.9735 -3.9594 -3.9594 -3.9547 -3.9547 -3.7953 -3.7953 -3.7764 -3.7764 -3.5729 -3.5729 -3.5357 -3.5357 -3.4080 -3.4080 -3.2999 -3.2999 -3.2797 -3.2797 -3.0907 -3.0907 -2.9855 -2.9855 -2.9009 -2.9009 -2.7645 -2.7645 2.9829 2.9829 3.2661 3.2661 4.6049 4.6049 4.9797 4.9797 5.0039 5.0039 5.0937 5.0937 5.1748 5.1748 5.2002 5.2002 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 k = 0.2500-0.7217 0.1021 ( 10843 PWs) bands (ev): -18.3407 -18.3407 -18.2952 -18.2952 -18.2571 -18.2571 -18.2545 -18.2545 -18.2491 -18.2491 -18.2370 -18.2370 -9.7398 -9.7398 -8.9989 -8.9989 -8.9912 -8.9912 -7.8335 -7.8335 -7.8123 -7.8123 -7.0839 -7.0839 -6.9054 -6.9054 -6.8907 -6.8907 -6.5702 -6.5702 -6.3970 -6.3970 -6.2015 -6.2015 -6.1688 -6.1688 -6.0488 -6.0488 -5.8229 -5.8229 -5.7806 -5.7806 -4.9837 -4.9837 -4.9015 -4.9015 -4.7729 -4.7729 -3.9951 -3.9951 -3.9772 -3.9772 -3.9064 -3.9064 -3.7877 -3.7877 -3.7696 -3.7696 -3.7040 -3.7040 -3.6300 -3.6300 -3.5852 -3.5852 -3.5040 -3.5040 -3.2337 -3.2337 -3.1460 -3.1460 -2.8066 -2.8066 -2.7333 -2.7333 -2.6639 -2.6639 3.0655 3.0655 3.2090 3.2090 4.6570 4.6570 4.8379 4.8379 4.9742 4.9742 5.1169 5.1169 5.2312 5.2312 5.3126 5.3126 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 k = 0.2500-0.7217 0.4082 ( 10841 PWs) bands (ev): -18.3474 -18.3474 -18.2929 -18.2929 -18.2603 -18.2603 -18.2487 -18.2487 -18.2445 -18.2445 -18.2395 -18.2395 -9.7371 -9.7371 -8.9999 -8.9999 -8.9709 -8.9709 -7.9208 -7.9208 -7.8084 -7.8084 -7.0916 -7.0916 -6.9071 -6.9071 -6.8703 -6.8703 -6.5844 -6.5844 -6.5276 -6.5276 -6.2011 -6.2011 -6.1659 -6.1659 -5.9010 -5.9010 -5.7949 -5.7949 -5.4245 -5.4245 -5.1914 -5.1914 -5.0611 -5.0611 -4.6473 -4.6473 -4.0063 -4.0063 -3.9621 -3.9621 -3.9162 -3.9162 -3.7904 -3.7904 -3.7646 -3.7646 -3.7478 -3.7478 -3.6993 -3.6993 -3.6704 -3.6704 -3.4034 -3.4034 -3.2143 -3.2143 -3.2062 -3.2062 -2.8342 -2.8342 -2.7997 -2.7997 -2.5417 -2.5417 3.1394 3.1394 3.1615 3.1615 4.6705 4.6705 4.8060 4.8060 4.9454 4.9454 5.0958 5.0958 5.2130 5.2131 5.2825 5.2825 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 k = 0.2500-0.7217-0.2041 ( 10864 PWs) bands (ev): -18.3325 -18.3325 -18.2975 -18.2975 -18.2617 -18.2617 -18.2594 -18.2594 -18.2425 -18.2425 -18.2404 -18.2404 -9.7427 -9.7427 -9.0210 -9.0210 -8.9836 -8.9836 -7.8735 -7.8735 -7.7035 -7.7035 -6.9608 -6.9608 -6.8642 -6.8642 -6.8414 -6.8414 -6.6093 -6.6093 -6.5723 -6.5723 -6.3471 -6.3471 -6.1614 -6.1614 -6.1486 -6.1486 -5.7906 -5.7906 -5.6252 -5.6252 -5.1584 -5.1584 -4.8352 -4.8352 -4.7796 -4.7796 -3.9742 -3.9742 -3.9641 -3.9641 -3.9381 -3.9381 -3.7951 -3.7951 -3.7861 -3.7861 -3.7148 -3.7148 -3.7102 -3.7102 -3.3985 -3.3985 -3.3092 -3.3092 -3.2054 -3.2054 -3.1398 -3.1398 -2.9223 -2.9223 -2.7832 -2.7832 -2.6717 -2.6717 3.0527 3.0527 3.1929 3.1929 4.7491 4.7491 4.7563 4.7563 4.9816 4.9816 5.1952 5.1952 5.3580 5.3580 5.3927 5.3927 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 the Fermi energy is -0.5382 ev ! total energy = -362.36215578 Ry Harris-Foulkes estimate = -362.36215579 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.38417474 Ry hartree contribution = 195.11329452 Ry xc contribution = -108.25280073 Ry ewald contribution = -118.83847484 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdPtxCNx6.save init_run : 3.25s CPU 3.53s WALL ( 1 calls) electrons : 76.00s CPU 80.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.23s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 60.47s CPU 61.14s WALL ( 12 calls) sum_band : 12.22s CPU 13.94s WALL ( 12 calls) v_of_rho : 0.37s CPU 0.38s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.34s CPU 0.34s WALL ( 13 calls) newd : 2.68s CPU 4.69s WALL ( 13 calls) mix_rho : 0.21s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 325 calls) cegterg : 59.35s CPU 59.93s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.59s WALL ( 156 calls) addusdens : 2.30s CPU 3.92s WALL ( 12 calls) Called by *egterg: h_psi : 40.08s CPU 40.65s WALL ( 658 calls) s_psi : 1.54s CPU 1.55s WALL ( 658 calls) g_psi : 0.07s CPU 0.05s WALL ( 489 calls) cdiaghg : 14.07s CPU 14.13s WALL ( 645 calls) cegterg:over : 2.18s CPU 2.16s WALL ( 489 calls) cegterg:upda : 1.49s CPU 1.47s WALL ( 489 calls) cegterg:last : 0.51s CPU 0.54s WALL ( 156 calls) cdiaghg:chol : 0.57s CPU 0.58s WALL ( 645 calls) cdiaghg:inve : 0.32s CPU 0.39s WALL ( 645 calls) cdiaghg:para : 0.88s CPU 0.92s WALL ( 1290 calls) Called by h_psi: h_psi:vloc : 35.99s CPU 36.60s WALL ( 658 calls) h_psi:vnl : 4.00s CPU 3.96s WALL ( 658 calls) add_vuspsi : 1.80s CPU 1.80s WALL ( 658 calls) General routines calbec : 3.02s CPU 2.95s WALL ( 814 calls) fft : 0.96s CPU 0.96s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 39.74s CPU 40.23s WALL ( 188056 calls) interpolate : 0.28s CPU 0.28s WALL ( 100 calls) Parallel routines fft_scatter : 26.59s CPU 27.13s WALL ( 188543 calls) PWSCF : 1m24.88s CPU 1m32.50s WALL This run was terminated on: 4:29: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=