Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:30 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 123 61 16 7651 2693 380 Max 124 62 17 7656 2723 387 Sum 8863 4429 1201 551097 195065 27581 bravais-lattice index = 14 lattice parameter (alat) = 14.1902 a.u. unit-cell volume = 2020.4529 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 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)= 14.190180 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 PseudoPot. # 4 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Fe 8.00 55.84500 Fe( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 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: 551097 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 195065 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 680, 110) NL pseudopotentials 1.87 Mb ( 340, 360) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7656) G-vector shells 0.01 Mb ( 1895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.57 Mb ( 680, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.21 Mb ( 360, 2, 110) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 91.91893, renormalised to 92.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 225.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 27.2 secs total energy = -436.41027640 Ry Harris-Foulkes estimate = -439.02778834 Ry estimated scf accuracy < 3.53530513 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 3.1 total cpu time spent up to now is 43.1 secs total energy = -433.41727252 Ry Harris-Foulkes estimate = -440.92085736 Ry estimated scf accuracy < 27.41997131 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 4.6 total cpu time spent up to now is 59.3 secs total energy = -437.05293352 Ry Harris-Foulkes estimate = -438.48948010 Ry estimated scf accuracy < 7.18826800 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 3.6 total cpu time spent up to now is 73.6 secs total energy = -437.83574971 Ry Harris-Foulkes estimate = -438.04355340 Ry estimated scf accuracy < 1.24386815 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.3 total cpu time spent up to now is 85.0 secs total energy = -437.86269322 Ry Harris-Foulkes estimate = -437.89816705 Ry estimated scf accuracy < 0.23992181 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.8 total cpu time spent up to now is 96.7 secs total energy = -437.86243501 Ry Harris-Foulkes estimate = -437.87449079 Ry estimated scf accuracy < 0.05201809 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 5.7 total cpu time spent up to now is 112.6 secs total energy = -437.87238332 Ry Harris-Foulkes estimate = -437.87312258 Ry estimated scf accuracy < 0.00265921 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 8.1 total cpu time spent up to now is 130.6 secs total energy = -437.87260889 Ry Harris-Foulkes estimate = -437.87275036 Ry estimated scf accuracy < 0.00030462 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 3.1 total cpu time spent up to now is 146.1 secs total energy = -437.87269133 Ry Harris-Foulkes estimate = -437.87272381 Ry estimated scf accuracy < 0.00012764 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.9 secs total energy = -437.87270328 Ry Harris-Foulkes estimate = -437.87270402 Ry estimated scf accuracy < 0.00000308 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 4.0 total cpu time spent up to now is 175.9 secs total energy = -437.87270491 Ry Harris-Foulkes estimate = -437.87270520 Ry estimated scf accuracy < 0.00000110 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 188.0 secs total energy = -437.87270496 Ry Harris-Foulkes estimate = -437.87270500 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 202.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24357 PWs) bands (ev): -16.1326 -16.1326 -16.1085 -16.1085 -14.0844 -14.0844 -13.9312 -13.9312 -13.9294 -13.9294 -13.9294 -13.9294 -13.8781 -13.8781 -13.8781 -13.8781 -4.9554 -4.9554 -4.8751 -4.8751 -4.6732 -4.6732 -4.1522 -4.1522 -4.1522 -4.1522 -3.6259 -3.6259 -3.6259 -3.6259 -3.5007 -3.5007 -3.5007 -3.5007 -2.8748 -2.8748 -2.8748 -2.8748 -2.5904 -2.5904 -2.5213 -2.5213 -2.5075 -2.5075 -2.3857 -2.3857 -2.3857 -2.3857 -1.0854 -1.0854 -1.0854 -1.0854 -0.5362 -0.5362 -0.4708 -0.4708 -0.4708 -0.4708 -0.2745 -0.2745 -0.2073 -0.2073 -0.2073 -0.2073 0.2071 0.2071 0.2071 0.2071 0.2140 0.2140 0.6940 0.6940 0.7016 0.7016 0.7016 0.7016 0.7637 0.7637 0.8146 0.8146 0.8146 0.8146 1.5195 1.5195 1.5195 1.5195 3.5458 3.5458 3.5458 3.5458 3.6123 3.6123 7.5827 7.5827 7.5827 7.5827 7.9804 7.9804 8.2161 8.2161 8.2161 8.2161 8.2617 8.2617 8.3090 8.3090 8.3097 8.3097 8.3097 8.3097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 24405 PWs) bands (ev): -16.1278 -16.1278 -16.1108 -16.1108 -14.0658 -14.0658 -13.9564 -13.9564 -13.9242 -13.9242 -13.9234 -13.9234 -13.8850 -13.8850 -13.8847 -13.8847 -4.9283 -4.9283 -4.8745 -4.8745 -4.5339 -4.5339 -4.1677 -4.1677 -4.1675 -4.1675 -3.5856 -3.5856 -3.5525 -3.5525 -3.5302 -3.5302 -3.4840 -3.4840 -3.1204 -3.1204 -2.8994 -2.8994 -2.8840 -2.8840 -2.5888 -2.5888 -2.3754 -2.3754 -2.3110 -2.3110 -1.7901 -1.7901 -1.1916 -1.1916 -1.1605 -1.1605 -0.6622 -0.6622 -0.5536 -0.5536 -0.5191 -0.5191 -0.3641 -0.3641 -0.2643 -0.2643 -0.2402 -0.2402 0.1743 0.1743 0.1833 0.1833 0.2709 0.2709 0.4898 0.4898 0.5037 0.5037 0.6261 0.6261 0.7889 0.7889 0.7951 0.7951 0.8109 0.8109 1.7673 1.7673 1.7819 1.7819 3.5716 3.5716 3.5872 3.5872 3.6484 3.6484 7.6662 7.6662 7.6771 7.6771 8.3074 8.3074 8.3320 8.3320 8.3456 8.3456 8.3689 8.3689 8.5105 8.5105 8.5174 8.5174 8.5222 8.5222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 24374 PWs) bands (ev): -16.1180 -16.1180 -16.1180 -16.1180 -14.0205 -14.0205 -14.0095 -14.0095 -13.9139 -13.9139 -13.9137 -13.9137 -13.8959 -13.8959 -13.8948 -13.8948 -4.8885 -4.8885 -4.8860 -4.8860 -4.3095 -4.3095 -4.1826 -4.1826 -4.1819 -4.1819 -3.7215 -3.7215 -3.5217 -3.5217 -3.4919 -3.4919 -3.4057 -3.4057 -3.4031 -3.4031 -2.9331 -2.9331 -2.8933 -2.8933 -2.5864 -2.5864 -2.2537 -2.2537 -2.2171 -2.2171 -1.3258 -1.3258 -1.2862 -1.2862 -1.2598 -1.2598 -0.9915 -0.9915 -0.6073 -0.6073 -0.5736 -0.5736 -0.4994 -0.4994 -0.3157 -0.3157 -0.2972 -0.2972 0.1451 0.1451 0.1607 0.1607 0.3846 0.3846 0.5006 0.5006 0.5256 0.5256 0.5375 0.5375 0.6334 0.6334 0.6351 0.6351 0.8283 0.8283 1.9699 1.9699 1.9903 1.9903 3.5947 3.5947 3.6264 3.6264 3.6851 3.6851 7.7336 7.7336 7.7541 7.7541 8.4491 8.4491 8.5480 8.5480 8.5823 8.5823 8.6396 8.6396 8.6544 8.6544 8.6659 8.6659 9.1306 9.1306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 24405 PWs) bands (ev): -16.1278 -16.1278 -16.1108 -16.1108 -14.0658 -14.0658 -13.9564 -13.9564 -13.9242 -13.9242 -13.9234 -13.9234 -13.8850 -13.8850 -13.8847 -13.8847 -4.9283 -4.9283 -4.8745 -4.8745 -4.5339 -4.5339 -4.1677 -4.1677 -4.1675 -4.1675 -3.5856 -3.5856 -3.5525 -3.5525 -3.5302 -3.5302 -3.4840 -3.4840 -3.1204 -3.1204 -2.8994 -2.8994 -2.8840 -2.8840 -2.5888 -2.5888 -2.3754 -2.3754 -2.3110 -2.3110 -1.7901 -1.7901 -1.1916 -1.1916 -1.1605 -1.1605 -0.6622 -0.6622 -0.5536 -0.5536 -0.5191 -0.5191 -0.3641 -0.3641 -0.2643 -0.2643 -0.2402 -0.2402 0.1743 0.1743 0.1833 0.1833 0.2709 0.2709 0.4898 0.4898 0.5037 0.5037 0.6261 0.6261 0.7889 0.7889 0.7951 0.7951 0.8109 0.8109 1.7673 1.7673 1.7819 1.7819 3.5716 3.5716 3.5872 3.5872 3.6484 3.6484 7.6662 7.6662 7.6771 7.6771 8.3074 8.3074 8.3320 8.3320 8.3456 8.3456 8.3689 8.3689 8.5105 8.5105 8.5174 8.5174 8.5222 8.5222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24381 PWs) bands (ev): -16.1268 -16.1268 -16.1109 -16.1109 -14.0622 -14.0622 -13.9430 -13.9430 -13.9319 -13.9319 -13.9308 -13.9308 -13.8971 -13.8971 -13.8775 -13.8775 -4.9205 -4.9205 -4.8749 -4.8749 -4.5905 -4.5905 -4.1516 -4.1516 -4.0898 -4.0898 -3.5824 -3.5824 -3.5313 -3.5313 -3.5228 -3.5228 -3.4493 -3.4493 -3.0314 -3.0314 -2.8985 -2.8985 -2.8853 -2.8853 -2.5887 -2.5887 -2.4617 -2.4617 -2.3986 -2.3986 -1.8395 -1.8395 -1.2712 -1.2712 -1.0855 -1.0855 -0.6217 -0.6217 -0.5719 -0.5719 -0.5473 -0.5473 -0.3610 -0.3610 -0.3325 -0.3325 -0.3098 -0.3098 0.1678 0.1678 0.2040 0.2040 0.2100 0.2100 0.4607 0.4607 0.4827 0.4827 0.6363 0.6363 0.6956 0.6956 1.0213 1.0213 1.0451 1.0451 1.5237 1.5237 1.8355 1.8355 3.5532 3.5532 3.6295 3.6295 3.6825 3.6825 7.6238 7.6238 7.7784 7.7784 8.3363 8.3363 8.3814 8.3814 8.4125 8.4125 8.4250 8.4250 8.5039 8.5039 8.6382 8.6382 8.6398 8.6398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 24402 PWs) bands (ev): -16.1203 -16.1203 -16.1147 -16.1147 -14.0299 -14.0299 -13.9848 -13.9848 -13.9255 -13.9255 -13.9212 -13.9212 -13.9059 -13.9059 -13.8839 -13.8839 -4.8919 -4.8919 -4.8775 -4.8775 -4.5588 -4.5588 -4.1671 -4.1671 -3.8760 -3.8760 -3.6366 -3.6366 -3.5082 -3.5082 -3.4381 -3.4381 -3.4203 -3.4203 -3.3301 -3.3301 -2.9282 -2.9282 -2.9048 -2.9048 -2.5878 -2.5878 -2.3457 -2.3457 -2.2886 -2.2886 -1.8832 -1.8832 -1.1985 -1.1985 -1.0809 -1.0809 -0.8554 -0.8554 -0.6310 -0.6310 -0.5654 -0.5654 -0.4707 -0.4707 -0.4355 -0.4355 -0.3923 -0.3923 0.1579 0.1579 0.1797 0.1797 0.2739 0.2739 0.4137 0.4137 0.4434 0.4434 0.5662 0.5662 0.8504 0.8504 0.8680 0.8680 1.0593 1.0593 1.8083 1.8083 1.8299 1.8299 3.5862 3.5862 3.6727 3.6727 3.7279 3.7279 7.7054 7.7054 7.8524 7.8524 8.4619 8.4619 8.5246 8.5246 8.6547 8.6547 8.7246 8.7247 8.8384 8.8384 8.8894 8.8894 8.9662 8.9662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 24412 PWs) bands (ev): -16.1220 -16.1220 -16.1140 -16.1140 -14.0385 -14.0385 -13.9813 -13.9813 -13.9305 -13.9305 -13.9139 -13.9139 -13.8953 -13.8953 -13.8888 -13.8888 -4.9007 -4.9007 -4.8757 -4.8757 -4.4986 -4.4986 -4.1821 -4.1821 -4.0155 -4.0155 -3.6153 -3.6153 -3.5221 -3.5221 -3.4694 -3.4694 -3.4493 -3.4493 -3.3092 -3.3092 -2.9203 -2.9203 -2.9003 -2.9003 -2.5899 -2.5899 -2.4026 -2.4026 -2.2332 -2.2332 -1.6091 -1.6091 -1.3040 -1.3040 -1.1757 -1.1757 -0.7899 -0.7899 -0.6549 -0.6549 -0.5367 -0.5367 -0.4211 -0.4211 -0.3725 -0.3725 -0.3498 -0.3498 0.1537 0.1537 0.2088 0.2088 0.2970 0.2970 0.4337 0.4337 0.5153 0.5153 0.5516 0.5516 0.6273 0.6273 0.7054 0.7054 1.1812 1.1812 1.7011 1.7011 1.9766 1.9766 3.6116 3.6116 3.6271 3.6271 3.6920 3.6920 7.7417 7.7417 7.7558 7.7558 8.4482 8.4482 8.4573 8.4573 8.5104 8.5104 8.6502 8.6502 8.7613 8.7613 8.8316 8.8316 8.8517 8.8518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 24374 PWs) bands (ev): -16.1180 -16.1180 -16.1180 -16.1180 -14.0205 -14.0205 -14.0095 -14.0095 -13.9139 -13.9139 -13.9137 -13.9137 -13.8959 -13.8959 -13.8948 -13.8948 -4.8885 -4.8885 -4.8860 -4.8860 -4.3095 -4.3095 -4.1826 -4.1826 -4.1819 -4.1819 -3.7215 -3.7215 -3.5217 -3.5217 -3.4919 -3.4919 -3.4057 -3.4057 -3.4031 -3.4031 -2.9331 -2.9331 -2.8933 -2.8933 -2.5864 -2.5864 -2.2537 -2.2537 -2.2171 -2.2171 -1.3258 -1.3258 -1.2862 -1.2862 -1.2598 -1.2598 -0.9915 -0.9915 -0.6073 -0.6073 -0.5736 -0.5736 -0.4994 -0.4994 -0.3157 -0.3157 -0.2972 -0.2972 0.1451 0.1451 0.1607 0.1607 0.3846 0.3846 0.5006 0.5006 0.5256 0.5256 0.5375 0.5375 0.6334 0.6334 0.6351 0.6351 0.8283 0.8283 1.9699 1.9699 1.9903 1.9903 3.5947 3.5947 3.6264 3.6264 3.6851 3.6851 7.7336 7.7336 7.7541 7.7541 8.4491 8.4491 8.5480 8.5480 8.5823 8.5823 8.6396 8.6396 8.6544 8.6544 8.6659 8.6659 9.1306 9.1309 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 24402 PWs) bands (ev): -16.1203 -16.1203 -16.1147 -16.1147 -14.0299 -14.0299 -13.9848 -13.9848 -13.9255 -13.9255 -13.9212 -13.9212 -13.9059 -13.9059 -13.8839 -13.8839 -4.8919 -4.8919 -4.8775 -4.8775 -4.5588 -4.5588 -4.1671 -4.1671 -3.8760 -3.8760 -3.6366 -3.6366 -3.5082 -3.5082 -3.4381 -3.4381 -3.4203 -3.4203 -3.3301 -3.3301 -2.9282 -2.9282 -2.9048 -2.9048 -2.5878 -2.5878 -2.3457 -2.3457 -2.2886 -2.2886 -1.8832 -1.8832 -1.1985 -1.1985 -1.0809 -1.0809 -0.8554 -0.8554 -0.6310 -0.6310 -0.5654 -0.5654 -0.4707 -0.4707 -0.4355 -0.4355 -0.3923 -0.3923 0.1579 0.1579 0.1797 0.1797 0.2739 0.2739 0.4137 0.4137 0.4434 0.4434 0.5662 0.5662 0.8504 0.8504 0.8680 0.8680 1.0593 1.0593 1.8083 1.8083 1.8299 1.8299 3.5862 3.5862 3.6727 3.6727 3.7279 3.7279 7.7054 7.7054 7.8524 7.8524 8.4619 8.4619 8.5246 8.5246 8.6547 8.6548 8.7247 8.7247 8.8384 8.8386 8.8894 8.8894 8.9662 8.9664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 24404 PWs) bands (ev): -16.1210 -16.1210 -16.1132 -16.1132 -14.0341 -14.0341 -13.9510 -13.9510 -13.9332 -13.9332 -13.9321 -13.9321 -13.9266 -13.9266 -13.8769 -13.8769 -4.8856 -4.8856 -4.8815 -4.8815 -4.6618 -4.6618 -4.1513 -4.1513 -3.7660 -3.7660 -3.5551 -3.5551 -3.5213 -3.5213 -3.3951 -3.3951 -3.3928 -3.3928 -3.0902 -3.0902 -2.9391 -2.9391 -2.8491 -2.8491 -2.5852 -2.5852 -2.4571 -2.4571 -2.4230 -2.4230 -2.3236 -2.3236 -1.0861 -1.0861 -1.0053 -1.0053 -0.7377 -0.7377 -0.6981 -0.6981 -0.5644 -0.5644 -0.5466 -0.5466 -0.5033 -0.5033 -0.4837 -0.4837 0.1276 0.1276 0.1830 0.1830 0.1840 0.1840 0.3727 0.3727 0.4100 0.4100 0.6921 0.6921 1.1152 1.1152 1.1360 1.1360 1.3273 1.3273 1.5109 1.5109 1.5272 1.5272 3.5507 3.5507 3.7321 3.7321 3.7835 3.7835 7.6719 7.6719 7.9804 7.9804 8.4760 8.4760 8.5757 8.5757 8.8590 8.8591 8.9078 8.9078 8.9253 8.9257 8.9289 8.9290 8.9450 8.9450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 24402 PWs) bands (ev): -16.1203 -16.1203 -16.1147 -16.1147 -14.0299 -14.0299 -13.9848 -13.9848 -13.9255 -13.9255 -13.9212 -13.9212 -13.9059 -13.9059 -13.8839 -13.8839 -4.8919 -4.8919 -4.8775 -4.8775 -4.5588 -4.5588 -4.1671 -4.1671 -3.8760 -3.8760 -3.6366 -3.6366 -3.5082 -3.5082 -3.4381 -3.4381 -3.4203 -3.4203 -3.3301 -3.3301 -2.9282 -2.9282 -2.9048 -2.9048 -2.5878 -2.5878 -2.3457 -2.3457 -2.2886 -2.2886 -1.8832 -1.8832 -1.1985 -1.1985 -1.0809 -1.0809 -0.8554 -0.8554 -0.6310 -0.6310 -0.5654 -0.5654 -0.4707 -0.4707 -0.4355 -0.4355 -0.3923 -0.3923 0.1579 0.1579 0.1797 0.1797 0.2739 0.2739 0.4137 0.4137 0.4434 0.4434 0.5662 0.5662 0.8504 0.8504 0.8680 0.8680 1.0593 1.0593 1.8083 1.8083 1.8299 1.8299 3.5862 3.5862 3.6727 3.6727 3.7279 3.7279 7.7054 7.7054 7.8524 7.8524 8.4619 8.4619 8.5246 8.5246 8.6547 8.6547 8.7246 8.7246 8.8384 8.8385 8.8894 8.8894 8.9662 8.9662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 24412 PWs) bands (ev): -16.1220 -16.1220 -16.1140 -16.1140 -14.0385 -14.0385 -13.9813 -13.9813 -13.9305 -13.9305 -13.9139 -13.9139 -13.8953 -13.8953 -13.8888 -13.8888 -4.9007 -4.9007 -4.8757 -4.8757 -4.4986 -4.4986 -4.1821 -4.1821 -4.0155 -4.0155 -3.6153 -3.6153 -3.5221 -3.5221 -3.4694 -3.4694 -3.4493 -3.4493 -3.3092 -3.3092 -2.9203 -2.9203 -2.9003 -2.9003 -2.5899 -2.5899 -2.4026 -2.4026 -2.2332 -2.2332 -1.6091 -1.6091 -1.3040 -1.3040 -1.1757 -1.1757 -0.7899 -0.7899 -0.6549 -0.6549 -0.5367 -0.5367 -0.4211 -0.4211 -0.3725 -0.3725 -0.3498 -0.3498 0.1537 0.1537 0.2088 0.2088 0.2970 0.2970 0.4337 0.4337 0.5153 0.5153 0.5516 0.5516 0.6273 0.6273 0.7054 0.7054 1.1812 1.1812 1.7011 1.7011 1.9766 1.9766 3.6116 3.6116 3.6271 3.6271 3.6920 3.6920 7.7417 7.7417 7.7558 7.7558 8.4482 8.4482 8.4573 8.4573 8.5104 8.5104 8.6502 8.6502 8.7613 8.7613 8.8316 8.8316 8.8518 8.8518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 24400 PWs) bands (ev): -16.1171 -16.1171 -16.1171 -16.1171 -14.0143 -14.0143 -13.9942 -13.9942 -13.9300 -13.9300 -13.9293 -13.9293 -13.8979 -13.8979 -13.8883 -13.8883 -4.8886 -4.8886 -4.8743 -4.8743 -4.5968 -4.5968 -4.1727 -4.1727 -3.6878 -3.6878 -3.6790 -3.6790 -3.4444 -3.4444 -3.4357 -3.4357 -3.3876 -3.3876 -3.3797 -3.3797 -2.9370 -2.9370 -2.9043 -2.9043 -2.5932 -2.5932 -2.3819 -2.3819 -2.3715 -2.3715 -1.9278 -1.9278 -1.2640 -1.2640 -0.9038 -0.9038 -0.8983 -0.8983 -0.7107 -0.7107 -0.5099 -0.5099 -0.5075 -0.5075 -0.4938 -0.4938 -0.4820 -0.4820 0.1719 0.1719 0.1846 0.1846 0.2779 0.2779 0.3885 0.3885 0.4993 0.4993 0.5017 0.5017 0.6261 0.6261 1.2536 1.2536 1.2619 1.2619 1.5155 1.5155 1.8526 1.8526 3.6212 3.6212 3.6552 3.6552 3.7661 3.7661 7.7384 7.7384 7.8720 7.8720 8.5124 8.5124 8.5271 8.5271 8.9320 8.9320 8.9352 8.9352 8.9356 8.9356 9.0033 9.0034 9.0544 9.0544 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9933 ev ! total energy = -437.87270499 Ry Harris-Foulkes estimate = -437.87270500 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -214.11580256 Ry hartree contribution = 154.74936215 Ry xc contribution = -128.12508278 Ry ewald contribution = -250.38118180 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Cs2CdFexCNx6.save init_run : 6.95s CPU 7.31s WALL ( 1 calls) electrons : 186.29s CPU 190.83s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 5.36s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 154.16s CPU 155.18s WALL ( 13 calls) sum_band : 26.17s CPU 27.87s WALL ( 13 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 14 calls) v_h : 0.04s CPU 0.03s WALL ( 14 calls) v_xc : 0.34s CPU 0.35s WALL ( 14 calls) newd : 5.37s CPU 7.17s WALL ( 14 calls) mix_rho : 0.25s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.47s WALL ( 351 calls) cegterg : 147.93s CPU 148.81s WALL ( 169 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.77s WALL ( 169 calls) addusdens : 2.34s CPU 3.87s WALL ( 13 calls) Called by *egterg: h_psi : 113.92s CPU 114.81s WALL ( 771 calls) s_psi : 4.72s CPU 4.69s WALL ( 771 calls) g_psi : 0.15s CPU 0.13s WALL ( 589 calls) cdiaghg : 19.60s CPU 19.63s WALL ( 758 calls) cegterg:over : 5.16s CPU 5.16s WALL ( 589 calls) cegterg:upda : 4.31s CPU 4.28s WALL ( 589 calls) cegterg:last : 1.44s CPU 1.48s WALL ( 169 calls) cdiaghg:chol : 0.88s CPU 0.84s WALL ( 758 calls) cdiaghg:inve : 0.59s CPU 0.60s WALL ( 758 calls) cdiaghg:para : 1.34s CPU 1.37s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 101.27s CPU 102.12s WALL ( 771 calls) h_psi:vnl : 12.43s CPU 12.43s WALL ( 771 calls) add_vuspsi : 6.46s CPU 6.42s WALL ( 771 calls) General routines calbec : 8.11s CPU 8.14s WALL ( 940 calls) fft : 0.93s CPU 0.93s WALL ( 418 calls) ffts : 0.11s CPU 0.11s WALL ( 108 calls) fftw : 113.80s CPU 114.99s WALL ( 237192 calls) interpolate : 0.35s CPU 0.36s WALL ( 108 calls) Parallel routines fft_scatter : 53.69s CPU 54.16s WALL ( 237718 calls) PWSCF : 3m22.33s CPU 3m31.72s WALL This run was terminated on: 4:31: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=