Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:29 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 48 13 8299 1853 267 Max 131 49 14 8303 1879 270 Sum 9367 3463 955 597683 134435 19339 bravais-lattice index = 14 lattice parameter (alat) = 14.5797 a.u. unit-cell volume = 2191.4430 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 59.0000 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)= 14.579693 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 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: 597683 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 134435 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 490, 100) NL pseudopotentials 0.88 Mb ( 245, 236) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8301) G-vector shells 0.02 Mb ( 2047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 490, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.72 Mb ( 236, 2, 100) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 83.99546, renormalised to 84.00000 Starting wfc are 134 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 95.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 15.7 secs total energy = -555.24142773 Ry Harris-Foulkes estimate = -557.61244668 Ry estimated scf accuracy < 3.21368363 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.0 negative rho (up, down): 1.984E-05 0.000E+00 total cpu time spent up to now is 23.5 secs total energy = -552.94072326 Ry Harris-Foulkes estimate = -559.00233943 Ry estimated scf accuracy < 20.00025835 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.9 secs total energy = -556.50113767 Ry Harris-Foulkes estimate = -556.92197079 Ry estimated scf accuracy < 1.36087909 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.0 negative rho (up, down): 4.051E-08 0.000E+00 total cpu time spent up to now is 36.7 secs total energy = -556.58874785 Ry Harris-Foulkes estimate = -556.63948690 Ry estimated scf accuracy < 0.19957677 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 3.0 negative rho (up, down): 4.568E-08 0.000E+00 total cpu time spent up to now is 43.0 secs total energy = -556.60543185 Ry Harris-Foulkes estimate = -556.62483176 Ry estimated scf accuracy < 0.06006086 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 2.5 negative rho (up, down): 2.842E-08 0.000E+00 total cpu time spent up to now is 49.1 secs total energy = -556.61245825 Ry Harris-Foulkes estimate = -556.61312862 Ry estimated scf accuracy < 0.00267395 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 4.8 negative rho (up, down): 2.672E-08 0.000E+00 total cpu time spent up to now is 57.3 secs total energy = -556.61288327 Ry Harris-Foulkes estimate = -556.61296639 Ry estimated scf accuracy < 0.00020098 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 3.2 negative rho (up, down): 2.827E-08 0.000E+00 total cpu time spent up to now is 64.1 secs total energy = -556.61291903 Ry Harris-Foulkes estimate = -556.61292181 Ry estimated scf accuracy < 0.00000680 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-09, avg # of iterations = 3.1 negative rho (up, down): 2.871E-08 0.000E+00 total cpu time spent up to now is 71.5 secs total energy = -556.61291986 Ry Harris-Foulkes estimate = -556.61292127 Ry estimated scf accuracy < 0.00000344 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 2.2 negative rho (up, down): 2.858E-08 0.000E+00 total cpu time spent up to now is 77.6 secs total energy = -556.61292036 Ry Harris-Foulkes estimate = -556.61292039 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 3.3 negative rho (up, down): 2.861E-08 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -556.61292039 Ry Harris-Foulkes estimate = -556.61292041 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 2.8 negative rho (up, down): 2.862E-08 0.000E+00 total cpu time spent up to now is 91.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16865 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0962 -18.0962 -17.9738 -17.9738 -17.9716 -17.9716 -17.9716 -17.9716 -17.9437 -17.9437 -17.9437 -17.9437 -8.6363 -8.6363 -8.3005 -8.3005 -8.3005 -8.3005 -7.5390 -7.5390 -7.5390 -7.5390 -6.7247 -6.7247 -6.7247 -6.7247 -6.4688 -6.4688 -6.4617 -6.4617 -6.4136 -6.4136 -6.3737 -6.3737 -6.3737 -6.3737 -5.6267 -5.6267 -5.6267 -5.6267 -5.4374 -5.4374 -4.2406 -4.2406 -4.1370 -4.1370 -4.1370 -4.1370 -3.6859 -3.6859 -3.6859 -3.6859 -3.6787 -3.6787 -3.5828 -3.5828 -3.5434 -3.5434 -3.5434 -3.5434 -3.3677 -3.3677 -3.3677 -3.3677 -3.3180 -3.3180 -3.3102 -3.3102 -3.3102 -3.3102 -3.2222 -3.2222 -2.6801 -2.6801 -2.6801 -2.6801 1.6315 1.6315 1.6315 1.6315 4.5544 4.5544 4.5544 4.5544 4.6076 4.6076 4.6686 4.6686 4.6943 4.6943 4.6943 4.6943 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 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 ( 16766 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0786 -18.0786 -17.9908 -17.9908 -17.9687 -17.9687 -17.9675 -17.9675 -17.9480 -17.9480 -17.9478 -17.9478 -8.5396 -8.5396 -8.2316 -8.2316 -8.2303 -8.2303 -7.7275 -7.7275 -7.7221 -7.7221 -7.0971 -7.0971 -6.7393 -6.7393 -6.7328 -6.7328 -6.3986 -6.3986 -6.0979 -6.0979 -6.0373 -6.0373 -5.7450 -5.7450 -5.6299 -5.6299 -5.6069 -5.6069 -5.4513 -5.4513 -4.6363 -4.6363 -4.5451 -4.5451 -4.3996 -4.3996 -3.7317 -3.7317 -3.7081 -3.7081 -3.6352 -3.6352 -3.6037 -3.6037 -3.5973 -3.5973 -3.5181 -3.5181 -3.3688 -3.3688 -3.3406 -3.3406 -3.3370 -3.3370 -3.3038 -3.3038 -3.2972 -3.2972 -3.1806 -3.1806 -2.3855 -2.3855 -2.3651 -2.3651 1.5729 1.5729 1.5779 1.5779 4.5642 4.5642 4.6454 4.6454 4.6484 4.6484 4.6858 4.6858 4.8179 4.8179 4.8297 4.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 16788 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0393 -18.0393 -18.0309 -18.0309 -17.9592 -17.9592 -17.9586 -17.9586 -17.9577 -17.9577 -17.9568 -17.9568 -8.4097 -8.4097 -8.0736 -8.0736 -8.0710 -8.0710 -7.9750 -7.9750 -7.9683 -7.9683 -7.4252 -7.4252 -6.7382 -6.7382 -6.7285 -6.7285 -6.3817 -6.3817 -5.6896 -5.6896 -5.6868 -5.6868 -5.5237 -5.5237 -5.4891 -5.4891 -5.3776 -5.3776 -5.2960 -5.2960 -5.2305 -5.2305 -4.9670 -4.9670 -4.9541 -4.9541 -3.7764 -3.7764 -3.7376 -3.7376 -3.5422 -3.5422 -3.4857 -3.4857 -3.4802 -3.4802 -3.4764 -3.4764 -3.4685 -3.4685 -3.4681 -3.4681 -3.4680 -3.4680 -3.2673 -3.2673 -3.2622 -3.2622 -3.1498 -3.1498 -2.1484 -2.1484 -2.1217 -2.1217 1.5109 1.5109 1.5211 1.5211 4.5686 4.5686 4.6024 4.6024 4.8084 4.8084 4.8386 4.8386 4.9127 4.9127 4.9150 4.9150 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 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 ( 16766 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0786 -18.0786 -17.9908 -17.9908 -17.9687 -17.9687 -17.9675 -17.9675 -17.9480 -17.9480 -17.9478 -17.9478 -8.5396 -8.5396 -8.2316 -8.2316 -8.2303 -8.2303 -7.7275 -7.7275 -7.7221 -7.7221 -7.0971 -7.0971 -6.7393 -6.7393 -6.7328 -6.7328 -6.3986 -6.3986 -6.0979 -6.0979 -6.0373 -6.0373 -5.7450 -5.7450 -5.6299 -5.6299 -5.6069 -5.6069 -5.4513 -5.4513 -4.6363 -4.6363 -4.5451 -4.5451 -4.3996 -4.3996 -3.7317 -3.7317 -3.7081 -3.7081 -3.6352 -3.6352 -3.6037 -3.6037 -3.5973 -3.5973 -3.5181 -3.5181 -3.3688 -3.3688 -3.3406 -3.3406 -3.3370 -3.3370 -3.3038 -3.3038 -3.2972 -3.2972 -3.1806 -3.1806 -2.3855 -2.3855 -2.3651 -2.3651 1.5729 1.5729 1.5779 1.5779 4.5642 4.5642 4.6454 4.6454 4.6484 4.6484 4.6858 4.6858 4.8179 4.8179 4.8297 4.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 16809 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0745 -18.0745 -17.9834 -17.9834 -17.9733 -17.9733 -17.9719 -17.9719 -17.9553 -17.9553 -17.9434 -17.9434 -8.5820 -8.5820 -8.3007 -8.3007 -8.1136 -8.1136 -7.8840 -7.8840 -7.5389 -7.5389 -6.8509 -6.8509 -6.7198 -6.7198 -6.6796 -6.6796 -6.4074 -6.4074 -6.4037 -6.4037 -6.3289 -6.3289 -5.6439 -5.6439 -5.6300 -5.6300 -5.4574 -5.4574 -5.3267 -5.3267 -5.1326 -5.1326 -4.3713 -4.3713 -4.3068 -4.3068 -3.7011 -3.7011 -3.6998 -3.6998 -3.6912 -3.6912 -3.5759 -3.5759 -3.5530 -3.5530 -3.5343 -3.5343 -3.3408 -3.3408 -3.3137 -3.3137 -3.2800 -3.2800 -3.2531 -3.2531 -3.2318 -3.2318 -3.1373 -3.1373 -2.6807 -2.6807 -2.2579 -2.2579 1.4932 1.4932 1.6415 1.6415 4.5771 4.5771 4.6412 4.6412 4.6871 4.6871 4.7225 4.7225 4.8509 4.8509 4.8663 4.8663 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 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 ( 16784 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0452 -18.0452 -18.0131 -18.0131 -17.9687 -17.9687 -17.9670 -17.9670 -17.9613 -17.9613 -17.9475 -17.9475 -8.5435 -8.5435 -8.2318 -8.2318 -8.1803 -8.1803 -7.7235 -7.7235 -7.7110 -7.7110 -7.1446 -7.1446 -6.7322 -6.7322 -6.7191 -6.7191 -6.3851 -6.3851 -6.0209 -6.0209 -5.9156 -5.9156 -5.7963 -5.7963 -5.6377 -5.6377 -5.6161 -5.6161 -5.4718 -5.4718 -4.8280 -4.8280 -4.7595 -4.7595 -4.6273 -4.6273 -3.7406 -3.7406 -3.7144 -3.7144 -3.6475 -3.6475 -3.5573 -3.5573 -3.5348 -3.5348 -3.4642 -3.4642 -3.3708 -3.3708 -3.3342 -3.3342 -3.2818 -3.2818 -3.2698 -3.2698 -3.1801 -3.1801 -3.0898 -3.0898 -2.3560 -2.3560 -2.2659 -2.2659 1.4588 1.4588 1.5844 1.5844 4.5815 4.5815 4.6030 4.6030 4.8782 4.8782 4.9014 4.9014 4.9743 4.9743 5.0301 5.0301 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 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 ( 16766 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0541 -18.0541 -18.0091 -18.0091 -17.9730 -17.9730 -17.9590 -17.9590 -17.9572 -17.9572 -17.9502 -17.9502 -8.5197 -8.5197 -8.1775 -8.1775 -8.0723 -8.0723 -7.9717 -7.9717 -7.7681 -7.7681 -7.0952 -7.0952 -6.7344 -6.7344 -6.7036 -6.7036 -6.3972 -6.3972 -6.3281 -6.3281 -5.6751 -5.6751 -5.6410 -5.6410 -5.4931 -5.4931 -5.4525 -5.4525 -5.2741 -5.2741 -5.1324 -5.1324 -5.0495 -5.0495 -4.4683 -4.4683 -3.7474 -3.7474 -3.6982 -3.6982 -3.6592 -3.6592 -3.5658 -3.5658 -3.5059 -3.5059 -3.4852 -3.4852 -3.4764 -3.4764 -3.4313 -3.4313 -3.2551 -3.2551 -3.2358 -3.2358 -3.1580 -3.1580 -3.1266 -3.1266 -2.4279 -2.4279 -2.1361 -2.1361 1.5151 1.5151 1.5429 1.5429 4.5770 4.5770 4.6103 4.6103 4.7834 4.7834 4.8307 4.8307 4.9368 4.9368 5.0151 5.0151 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 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 ( 16788 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0393 -18.0393 -18.0309 -18.0309 -17.9592 -17.9592 -17.9586 -17.9586 -17.9577 -17.9577 -17.9568 -17.9568 -8.4097 -8.4097 -8.0736 -8.0736 -8.0710 -8.0710 -7.9750 -7.9750 -7.9683 -7.9683 -7.4252 -7.4252 -6.7382 -6.7382 -6.7285 -6.7285 -6.3817 -6.3817 -5.6896 -5.6896 -5.6868 -5.6868 -5.5237 -5.5237 -5.4891 -5.4891 -5.3776 -5.3776 -5.2960 -5.2960 -5.2305 -5.2305 -4.9670 -4.9670 -4.9541 -4.9541 -3.7764 -3.7764 -3.7376 -3.7376 -3.5422 -3.5422 -3.4857 -3.4857 -3.4802 -3.4802 -3.4764 -3.4764 -3.4685 -3.4685 -3.4681 -3.4681 -3.4680 -3.4680 -3.2673 -3.2673 -3.2622 -3.2622 -3.1498 -3.1498 -2.1484 -2.1484 -2.1217 -2.1217 1.5109 1.5109 1.5211 1.5211 4.5686 4.5686 4.6024 4.6024 4.8084 4.8084 4.8386 4.8386 4.9127 4.9127 4.9150 4.9150 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 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 ( 16784 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0452 -18.0452 -18.0131 -18.0131 -17.9687 -17.9687 -17.9670 -17.9670 -17.9613 -17.9613 -17.9475 -17.9475 -8.5435 -8.5435 -8.2318 -8.2318 -8.1803 -8.1803 -7.7235 -7.7235 -7.7110 -7.7110 -7.1446 -7.1446 -6.7322 -6.7322 -6.7191 -6.7191 -6.3851 -6.3851 -6.0209 -6.0209 -5.9156 -5.9156 -5.7963 -5.7963 -5.6377 -5.6377 -5.6161 -5.6161 -5.4718 -5.4718 -4.8280 -4.8280 -4.7595 -4.7595 -4.6273 -4.6273 -3.7406 -3.7406 -3.7144 -3.7144 -3.6475 -3.6475 -3.5573 -3.5573 -3.5348 -3.5348 -3.4642 -3.4642 -3.3708 -3.3708 -3.3342 -3.3342 -3.2818 -3.2818 -3.2698 -3.2698 -3.1801 -3.1801 -3.0898 -3.0898 -2.3560 -2.3560 -2.2659 -2.2659 1.4588 1.4588 1.5844 1.5844 4.5815 4.5815 4.6030 4.6030 4.8782 4.8782 4.9014 4.9014 4.9743 4.9743 5.0301 5.0301 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 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 ( 16806 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0460 -18.0460 -17.9943 -17.9943 -17.9738 -17.9738 -17.9736 -17.9736 -17.9722 -17.9722 -17.9432 -17.9432 -8.6276 -8.6276 -8.3011 -8.3011 -8.2507 -8.2507 -7.5388 -7.5388 -7.4656 -7.4656 -6.7158 -6.7158 -6.7154 -6.7154 -6.6680 -6.6680 -6.3863 -6.3863 -6.3747 -6.3747 -6.3064 -6.3064 -6.2685 -6.2685 -5.6211 -5.6211 -5.6195 -5.6195 -5.4525 -5.4525 -4.7725 -4.7725 -4.5605 -4.5605 -4.5031 -4.5031 -3.7135 -3.7135 -3.7088 -3.7088 -3.7035 -3.7035 -3.5677 -3.5677 -3.5439 -3.5439 -3.3329 -3.3329 -3.3141 -3.3141 -3.2528 -3.2528 -3.2159 -3.2159 -3.1182 -3.1182 -3.0628 -3.0628 -3.0327 -3.0327 -2.6814 -2.6814 -2.4655 -2.4655 1.4013 1.4013 1.6512 1.6512 4.5886 4.5886 4.5978 4.5978 4.9799 4.9799 4.9915 4.9915 5.1542 5.1543 5.1553 5.1553 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 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 ( 16784 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0452 -18.0452 -18.0131 -18.0131 -17.9687 -17.9687 -17.9670 -17.9670 -17.9613 -17.9613 -17.9475 -17.9475 -8.5435 -8.5435 -8.2318 -8.2318 -8.1803 -8.1803 -7.7235 -7.7235 -7.7110 -7.7110 -7.1446 -7.1446 -6.7322 -6.7322 -6.7191 -6.7191 -6.3851 -6.3851 -6.0209 -6.0209 -5.9156 -5.9156 -5.7963 -5.7963 -5.6377 -5.6377 -5.6161 -5.6161 -5.4718 -5.4718 -4.8280 -4.8280 -4.7595 -4.7595 -4.6273 -4.6273 -3.7406 -3.7406 -3.7144 -3.7144 -3.6475 -3.6475 -3.5573 -3.5573 -3.5348 -3.5348 -3.4642 -3.4642 -3.3708 -3.3708 -3.3342 -3.3342 -3.2818 -3.2818 -3.2698 -3.2698 -3.1801 -3.1801 -3.0898 -3.0898 -2.3560 -2.3560 -2.2659 -2.2659 1.4588 1.4588 1.5844 1.5844 4.5815 4.5815 4.6030 4.6030 4.8782 4.8782 4.9014 4.9014 4.9743 4.9743 5.0301 5.0301 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 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 ( 16766 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0541 -18.0541 -18.0091 -18.0091 -17.9730 -17.9730 -17.9590 -17.9590 -17.9572 -17.9572 -17.9502 -17.9502 -8.5197 -8.5197 -8.1775 -8.1775 -8.0723 -8.0723 -7.9717 -7.9717 -7.7681 -7.7681 -7.0952 -7.0952 -6.7344 -6.7344 -6.7036 -6.7036 -6.3972 -6.3972 -6.3281 -6.3281 -5.6751 -5.6751 -5.6410 -5.6410 -5.4931 -5.4931 -5.4525 -5.4525 -5.2741 -5.2741 -5.1324 -5.1324 -5.0495 -5.0495 -4.4683 -4.4683 -3.7474 -3.7474 -3.6982 -3.6982 -3.6592 -3.6592 -3.5658 -3.5658 -3.5059 -3.5059 -3.4852 -3.4852 -3.4764 -3.4764 -3.4313 -3.4313 -3.2551 -3.2551 -3.2358 -3.2358 -3.1580 -3.1580 -3.1266 -3.1266 -2.4279 -2.4279 -2.1361 -2.1361 1.5151 1.5151 1.5429 1.5429 4.5770 4.5770 4.6103 4.6103 4.7834 4.7834 4.8307 4.8307 4.9368 4.9368 5.0151 5.0151 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 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 ( 16780 PWs) bands (ev): -87.3309 -87.3309 -56.0717 -56.0717 -51.5671 -51.5671 -51.5671 -51.5671 -18.0296 -18.0296 -18.0222 -18.0222 -17.9734 -17.9734 -17.9732 -17.9732 -17.9529 -17.9529 -17.9518 -17.9518 -8.5813 -8.5813 -8.2690 -8.2690 -8.1196 -8.1196 -7.8792 -7.8792 -7.4848 -7.4848 -6.9432 -6.9432 -6.7110 -6.7110 -6.6909 -6.6909 -6.3898 -6.3898 -6.3189 -6.3189 -6.2861 -6.2861 -5.6395 -5.6395 -5.6283 -5.6283 -5.4687 -5.4687 -5.2691 -5.2691 -5.2146 -5.2146 -4.6406 -4.6406 -4.6246 -4.6246 -3.7167 -3.7167 -3.7037 -3.7037 -3.6895 -3.6895 -3.5552 -3.5552 -3.5454 -3.5454 -3.4802 -3.4802 -3.4788 -3.4788 -3.2319 -3.2319 -3.1886 -3.1886 -3.1223 -3.1223 -3.1021 -3.1021 -3.0539 -3.0539 -2.5157 -2.5157 -2.2986 -2.2986 1.4665 1.4665 1.5637 1.5637 4.5840 4.5840 4.5979 4.5979 4.9801 4.9801 5.0571 5.0571 5.0646 5.0646 5.1707 5.1709 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 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 -0.5867 ev ! total energy = -556.61292039 Ry Harris-Foulkes estimate = -556.61292039 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -579.00544523 Ry hartree contribution = 311.76405530 Ry xc contribution = -114.90100825 Ry ewald contribution = -174.47052221 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdPdxCNx6.save init_run : 3.46s CPU 3.76s WALL ( 1 calls) electrons : 78.96s CPU 83.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.27s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 62.55s CPU 63.41s WALL ( 12 calls) sum_band : 12.93s CPU 14.65s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.38s WALL ( 13 calls) v_h : 0.02s CPU 0.03s WALL ( 13 calls) v_xc : 0.33s CPU 0.35s WALL ( 13 calls) newd : 2.84s CPU 4.81s WALL ( 13 calls) mix_rho : 0.22s CPU 0.25s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 325 calls) cegterg : 60.86s CPU 61.62s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.58s WALL ( 156 calls) addusdens : 2.60s CPU 4.16s WALL ( 12 calls) Called by *egterg: h_psi : 41.99s CPU 42.77s WALL ( 622 calls) s_psi : 2.19s CPU 2.08s WALL ( 622 calls) g_psi : 0.07s CPU 0.08s WALL ( 453 calls) cdiaghg : 11.16s CPU 11.16s WALL ( 609 calls) cegterg:over : 2.68s CPU 2.65s WALL ( 453 calls) cegterg:upda : 1.98s CPU 1.99s WALL ( 453 calls) cegterg:last : 0.80s CPU 0.80s WALL ( 156 calls) cdiaghg:chol : 0.50s CPU 0.51s WALL ( 609 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 609 calls) cdiaghg:para : 0.61s CPU 0.69s WALL ( 1218 calls) Called by h_psi: h_psi:vloc : 36.78s CPU 37.60s WALL ( 622 calls) h_psi:vnl : 5.11s CPU 5.05s WALL ( 622 calls) add_vuspsi : 2.26s CPU 2.38s WALL ( 622 calls) General routines calbec : 3.88s CPU 3.66s WALL ( 778 calls) fft : 1.11s CPU 1.22s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 40.46s CPU 41.06s WALL ( 197948 calls) interpolate : 0.26s CPU 0.28s WALL ( 100 calls) Parallel routines fft_scatter : 24.78s CPU 25.30s WALL ( 198435 calls) PWSCF : 1m28.70s CPU 1m37.42s WALL This run was terminated on: 4:29: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=