Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:39 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 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 78 78 21 3882 3882 543 Max 79 79 22 3885 3885 546 Sum 5647 5647 1519 279585 279585 39189 bravais-lattice index = 14 lattice parameter (alat) = 14.0839 a.u. unit-cell volume = 1975.4150 (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 = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.083949 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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 Co 17.00 58.93320 Co( 1.00) Li 3.00 6.94100 Li( 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: 279585 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 984, 110) NL pseudopotentials 2.55 Mb ( 492, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3883) G-vector shells 0.01 Mb ( 1127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.61 Mb ( 984, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.14 Mb ( 340, 2, 110) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 91.91843, renormalised to 92.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 192.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 29.2 secs total energy = -568.74314045 Ry Harris-Foulkes estimate = -573.58501572 Ry estimated scf accuracy < 6.03733056 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-03, avg # of iterations = 3.2 total cpu time spent up to now is 48.8 secs total energy = -566.71550018 Ry Harris-Foulkes estimate = -581.20193778 Ry estimated scf accuracy < 49.33640509 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.1 secs total energy = -571.71604584 Ry Harris-Foulkes estimate = -572.85419615 Ry estimated scf accuracy < 2.96326226 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -572.19506893 Ry Harris-Foulkes estimate = -572.36814592 Ry estimated scf accuracy < 0.49361458 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.1 total cpu time spent up to now is 96.7 secs total energy = -572.26902611 Ry Harris-Foulkes estimate = -572.30766861 Ry estimated scf accuracy < 0.10321002 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.8 total cpu time spent up to now is 111.5 secs total energy = -572.28776017 Ry Harris-Foulkes estimate = -572.30041815 Ry estimated scf accuracy < 0.05578414 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 125.1 secs total energy = -572.29418657 Ry Harris-Foulkes estimate = -572.29451052 Ry estimated scf accuracy < 0.00091047 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-07, avg # of iterations = 7.3 total cpu time spent up to now is 147.7 secs total energy = -572.29444472 Ry Harris-Foulkes estimate = -572.29447101 Ry estimated scf accuracy < 0.00008468 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 162.8 secs total energy = -572.29445720 Ry Harris-Foulkes estimate = -572.29445756 Ry estimated scf accuracy < 0.00000141 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 182.5 secs total energy = -572.29445789 Ry Harris-Foulkes estimate = -572.29445794 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.6 total cpu time spent up to now is 196.1 secs total energy = -572.29445790 Ry Harris-Foulkes estimate = -572.29445792 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 214.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34957 PWs) bands (ev): -89.5228 -89.5228 -55.1799 -55.1799 -53.4398 -53.4398 -53.4398 -53.4398 -39.9344 -39.9344 -16.4900 -16.4900 -16.4632 -16.4632 -14.3325 -14.3325 -14.1738 -14.1738 -14.1733 -14.1733 -14.1733 -14.1733 -14.0988 -14.0988 -14.0988 -14.0988 -5.6383 -5.6383 -5.3216 -5.3216 -5.2403 -5.2403 -3.9733 -3.9733 -3.9733 -3.9733 -3.8992 -3.8992 -3.8992 -3.8992 -3.0303 -3.0303 -2.9890 -2.9890 -2.9890 -2.9890 -2.8799 -2.8799 -2.8799 -2.8799 -1.7167 -1.7167 -1.3570 -1.3570 -1.2466 -1.2466 -1.2466 -1.2466 -0.3828 -0.3828 -0.3584 -0.3584 -0.3584 -0.3584 -0.1965 -0.1965 -0.1965 -0.1965 -0.0971 -0.0971 -0.0971 -0.0971 -0.0903 -0.0903 0.2936 0.2936 0.3415 0.3415 0.3415 0.3415 0.4344 0.4344 0.4419 0.4419 0.4419 0.4419 1.5074 1.5074 1.5074 1.5074 1.5728 1.5728 5.8673 5.8673 5.8673 5.8673 7.0651 7.0651 7.0651 7.0651 7.0938 7.0938 7.5875 7.5875 7.7602 7.7602 7.7602 7.7602 7.7616 7.7616 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 ( 34861 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4398 -53.4398 -53.4397 -53.4397 -39.9344 -39.9344 -16.4847 -16.4847 -16.4657 -16.4657 -14.3168 -14.3168 -14.1978 -14.1978 -14.1634 -14.1634 -14.1631 -14.1631 -14.1100 -14.1100 -14.1099 -14.1099 -5.6158 -5.6158 -5.2909 -5.2909 -5.2239 -5.2239 -3.9367 -3.9367 -3.9074 -3.9074 -3.8763 -3.8763 -3.8321 -3.8321 -3.1312 -3.1312 -3.0571 -3.0571 -3.0519 -3.0519 -2.8490 -2.8490 -2.7855 -2.7855 -1.5832 -1.5832 -1.3751 -1.3751 -1.2886 -1.2886 -1.2498 -1.2498 -0.6913 -0.6913 -0.6841 -0.6841 -0.5039 -0.5039 -0.2660 -0.2660 -0.2457 -0.2457 -0.1635 -0.1635 -0.1591 -0.1591 -0.0325 -0.0325 0.2801 0.2801 0.3062 0.3062 0.3164 0.3164 0.3641 0.3641 0.7113 0.7113 0.7242 0.7242 1.5609 1.5609 1.5767 1.5767 1.6433 1.6433 5.8760 5.8760 5.8806 5.8806 7.2420 7.2420 7.2463 7.2463 7.2728 7.2728 7.7738 7.7738 7.9056 7.9056 7.9082 7.9082 8.0258 8.0258 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 ( 34958 PWs) bands (ev): -89.5228 -89.5228 -55.1799 -55.1799 -53.4398 -53.4398 -53.4398 -53.4398 -39.9344 -39.9344 -16.4738 -16.4738 -16.4737 -16.4737 -14.2894 -14.2894 -14.2338 -14.2338 -14.1423 -14.1423 -14.1419 -14.1419 -14.1319 -14.1319 -14.1318 -14.1318 -5.5933 -5.5933 -5.2454 -5.2454 -5.2207 -5.2207 -3.8907 -3.8907 -3.8614 -3.8614 -3.8056 -3.8056 -3.7690 -3.7690 -3.3100 -3.3100 -3.0883 -3.0883 -3.0863 -3.0863 -2.7771 -2.7771 -2.7144 -2.7144 -1.5651 -1.5651 -1.3071 -1.3071 -1.2912 -1.2912 -1.2625 -1.2625 -0.9076 -0.9076 -0.8986 -0.8986 -0.6871 -0.6871 -0.3929 -0.3929 -0.3584 -0.3584 -0.1785 -0.1785 -0.1737 -0.1737 0.0724 0.0724 0.2459 0.2459 0.2506 0.2506 0.2801 0.2801 0.2912 0.2912 0.9122 0.9122 0.9244 0.9244 1.6104 1.6104 1.6369 1.6369 1.7069 1.7069 5.8796 5.8796 5.8876 5.8876 7.4815 7.4815 7.5582 7.5582 7.5834 7.5834 7.8033 7.8033 7.8519 7.8519 7.8586 7.8586 8.7060 8.7060 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 ( 34861 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4847 -16.4847 -16.4657 -16.4657 -14.3168 -14.3168 -14.1978 -14.1978 -14.1634 -14.1634 -14.1631 -14.1631 -14.1100 -14.1100 -14.1099 -14.1099 -5.6158 -5.6158 -5.2909 -5.2909 -5.2239 -5.2239 -3.9367 -3.9367 -3.9074 -3.9074 -3.8763 -3.8763 -3.8321 -3.8321 -3.1312 -3.1312 -3.0571 -3.0571 -3.0519 -3.0519 -2.8490 -2.8490 -2.7855 -2.7855 -1.5832 -1.5832 -1.3751 -1.3751 -1.2886 -1.2886 -1.2498 -1.2498 -0.6913 -0.6913 -0.6841 -0.6841 -0.5039 -0.5039 -0.2660 -0.2660 -0.2457 -0.2457 -0.1635 -0.1635 -0.1591 -0.1591 -0.0325 -0.0325 0.2801 0.2801 0.3062 0.3062 0.3164 0.3164 0.3641 0.3641 0.7113 0.7113 0.7242 0.7242 1.5609 1.5609 1.5767 1.5767 1.6433 1.6433 5.8760 5.8760 5.8806 5.8806 7.2420 7.2420 7.2463 7.2463 7.2728 7.2728 7.7738 7.7738 7.9056 7.9056 7.9082 7.9082 8.0258 8.0258 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 ( 34856 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4836 -16.4836 -16.4658 -16.4658 -14.3125 -14.3125 -14.1760 -14.1760 -14.1751 -14.1751 -14.1749 -14.1749 -14.1277 -14.1277 -14.0982 -14.0982 -5.6084 -5.6084 -5.2852 -5.2852 -5.2136 -5.2136 -3.9422 -3.9422 -3.8755 -3.8755 -3.8439 -3.8439 -3.8260 -3.8260 -3.1779 -3.1779 -2.9896 -2.9896 -2.9798 -2.9798 -2.9132 -2.9132 -2.8606 -2.8606 -1.5497 -1.5497 -1.4218 -1.4218 -1.2762 -1.2762 -1.2473 -1.2473 -0.9404 -0.9404 -0.5509 -0.5509 -0.5490 -0.5490 -0.1967 -0.1967 -0.1772 -0.1772 -0.1448 -0.1448 -0.1437 -0.1437 -0.1370 -0.1370 0.1073 0.1073 0.1274 0.1274 0.4355 0.4355 0.5998 0.5998 0.6118 0.6118 0.7716 0.7716 1.4952 1.4952 1.6342 1.6342 1.6910 1.6910 5.8419 5.8419 5.9381 5.9381 7.1580 7.1580 7.3837 7.3837 7.4035 7.4035 7.8518 7.8518 7.9783 7.9783 7.9794 7.9794 8.0813 8.0813 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 ( 34852 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4764 -16.4764 -16.4701 -16.4701 -14.2864 -14.2864 -14.2164 -14.2164 -14.1652 -14.1652 -14.1577 -14.1577 -14.1401 -14.1401 -14.1088 -14.1088 -5.5863 -5.5863 -5.2467 -5.2467 -5.2023 -5.2023 -3.8883 -3.8883 -3.8311 -3.8311 -3.7835 -3.7835 -3.7638 -3.7638 -3.2920 -3.2920 -3.0608 -3.0608 -3.0178 -3.0178 -2.8508 -2.8508 -2.8112 -2.8112 -1.5172 -1.5172 -1.4349 -1.4349 -1.3156 -1.3156 -1.2487 -1.2487 -0.9734 -0.9734 -0.8277 -0.8277 -0.7558 -0.7558 -0.3013 -0.3013 -0.2701 -0.2701 -0.2182 -0.2182 -0.1083 -0.1083 -0.0055 -0.0055 0.0080 0.0080 0.1278 0.1278 0.3272 0.3272 0.5970 0.5970 0.8364 0.8364 0.9087 0.9087 1.5584 1.5584 1.6788 1.6788 1.7427 1.7427 5.8649 5.8649 5.9426 5.9426 7.3447 7.3447 7.6364 7.6364 7.7098 7.7098 7.9537 7.9537 8.0754 8.0754 8.1390 8.1390 8.5587 8.5588 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 ( 34851 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4782 -16.4782 -16.4693 -16.4693 -14.2945 -14.2945 -14.2141 -14.2141 -14.1741 -14.1741 -14.1422 -14.1422 -14.1317 -14.1317 -14.1145 -14.1145 -5.5936 -5.5936 -5.2545 -5.2545 -5.2111 -5.2111 -3.8836 -3.8836 -3.8535 -3.8535 -3.8322 -3.8322 -3.7719 -3.7719 -3.2718 -3.2718 -3.0874 -3.0874 -2.9536 -2.9536 -2.9344 -2.9344 -2.7413 -2.7413 -1.4938 -1.4938 -1.4457 -1.4457 -1.2689 -1.2689 -1.2470 -1.2470 -0.9539 -0.9539 -0.8263 -0.8263 -0.6643 -0.6643 -0.3457 -0.3457 -0.2360 -0.2360 -0.2312 -0.2312 -0.1468 -0.1468 0.0005 0.0005 0.0361 0.0361 0.2700 0.2700 0.2779 0.2779 0.5665 0.5665 0.7625 0.7625 0.9234 0.9234 1.6110 1.6110 1.6296 1.6296 1.7020 1.7020 5.8854 5.8854 5.9006 5.9006 7.4139 7.4139 7.4682 7.4682 7.5267 7.5267 7.8163 7.8163 8.1008 8.1008 8.1205 8.1205 8.4273 8.4273 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 ( 34958 PWs) bands (ev): -89.5228 -89.5228 -55.1799 -55.1799 -53.4398 -53.4398 -53.4398 -53.4398 -39.9344 -39.9344 -16.4738 -16.4738 -16.4737 -16.4737 -14.2894 -14.2894 -14.2338 -14.2338 -14.1423 -14.1423 -14.1419 -14.1419 -14.1319 -14.1319 -14.1318 -14.1318 -5.5933 -5.5933 -5.2454 -5.2454 -5.2207 -5.2207 -3.8907 -3.8907 -3.8614 -3.8614 -3.8056 -3.8056 -3.7690 -3.7690 -3.3100 -3.3100 -3.0883 -3.0883 -3.0863 -3.0863 -2.7771 -2.7771 -2.7144 -2.7144 -1.5651 -1.5651 -1.3071 -1.3071 -1.2912 -1.2912 -1.2625 -1.2625 -0.9076 -0.9076 -0.8986 -0.8986 -0.6871 -0.6871 -0.3929 -0.3929 -0.3584 -0.3584 -0.1785 -0.1785 -0.1737 -0.1737 0.0724 0.0724 0.2459 0.2459 0.2506 0.2506 0.2801 0.2801 0.2912 0.2912 0.9122 0.9122 0.9244 0.9244 1.6104 1.6104 1.6369 1.6369 1.7069 1.7069 5.8796 5.8796 5.8876 5.8876 7.4815 7.4815 7.5582 7.5582 7.5834 7.5834 7.8033 7.8033 7.8519 7.8519 7.8586 7.8586 8.7060 8.7061 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 ( 34852 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4764 -16.4764 -16.4701 -16.4701 -14.2864 -14.2864 -14.2164 -14.2164 -14.1652 -14.1652 -14.1577 -14.1577 -14.1401 -14.1401 -14.1088 -14.1088 -5.5863 -5.5863 -5.2467 -5.2467 -5.2023 -5.2023 -3.8883 -3.8883 -3.8311 -3.8311 -3.7835 -3.7835 -3.7638 -3.7638 -3.2920 -3.2920 -3.0608 -3.0608 -3.0178 -3.0178 -2.8508 -2.8508 -2.8112 -2.8112 -1.5172 -1.5172 -1.4349 -1.4349 -1.3156 -1.3156 -1.2487 -1.2487 -0.9734 -0.9734 -0.8277 -0.8277 -0.7558 -0.7558 -0.3013 -0.3013 -0.2701 -0.2701 -0.2182 -0.2182 -0.1083 -0.1083 -0.0055 -0.0055 0.0080 0.0080 0.1278 0.1278 0.3272 0.3272 0.5970 0.5970 0.8364 0.8364 0.9087 0.9087 1.5584 1.5584 1.6788 1.6788 1.7427 1.7427 5.8649 5.8649 5.9426 5.9426 7.3447 7.3447 7.6364 7.6364 7.7098 7.7098 7.9537 7.9537 8.0754 8.0754 8.1390 8.1390 8.5587 8.5587 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 ( 34932 PWs) bands (ev): -89.5228 -89.5228 -55.1799 -55.1799 -53.4398 -53.4398 -53.4398 -53.4398 -39.9344 -39.9344 -16.4771 -16.4771 -16.4684 -16.4684 -14.2834 -14.2834 -14.1767 -14.1767 -14.1765 -14.1765 -14.1743 -14.1743 -14.1697 -14.1697 -14.0975 -14.0975 -5.5788 -5.5788 -5.2491 -5.2491 -5.1839 -5.1839 -3.9094 -3.9094 -3.7773 -3.7773 -3.7597 -3.7597 -3.7460 -3.7460 -3.2699 -3.2699 -2.9903 -2.9903 -2.9647 -2.9647 -2.9578 -2.9578 -2.8979 -2.8979 -1.5639 -1.5639 -1.5195 -1.5195 -1.2373 -1.2373 -1.2074 -1.2074 -1.1870 -1.1870 -0.7805 -0.7805 -0.7437 -0.7437 -0.1926 -0.1926 -0.1849 -0.1849 -0.1024 -0.1024 -0.0946 -0.0946 -0.0924 -0.0924 -0.0859 -0.0859 -0.0729 -0.0729 0.4316 0.4316 0.6916 0.6916 0.7019 0.7019 0.9372 0.9372 1.4709 1.4709 1.7299 1.7299 1.7912 1.7912 5.8473 5.8473 6.0027 6.0027 7.2537 7.2537 7.9243 7.9243 7.9424 7.9424 7.9918 7.9918 8.2842 8.2843 8.2939 8.2939 8.4475 8.4477 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 ( 34852 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4764 -16.4764 -16.4701 -16.4701 -14.2864 -14.2864 -14.2164 -14.2164 -14.1652 -14.1652 -14.1577 -14.1577 -14.1401 -14.1401 -14.1088 -14.1088 -5.5863 -5.5863 -5.2467 -5.2467 -5.2023 -5.2023 -3.8883 -3.8883 -3.8311 -3.8311 -3.7835 -3.7835 -3.7638 -3.7638 -3.2920 -3.2920 -3.0608 -3.0608 -3.0178 -3.0178 -2.8508 -2.8508 -2.8112 -2.8112 -1.5172 -1.5172 -1.4349 -1.4349 -1.3156 -1.3156 -1.2487 -1.2487 -0.9734 -0.9734 -0.8277 -0.8277 -0.7558 -0.7558 -0.3013 -0.3013 -0.2701 -0.2701 -0.2182 -0.2182 -0.1083 -0.1083 -0.0055 -0.0055 0.0080 0.0080 0.1278 0.1278 0.3272 0.3272 0.5970 0.5970 0.8364 0.8364 0.9087 0.9087 1.5584 1.5584 1.6788 1.6788 1.7427 1.7427 5.8649 5.8649 5.9426 5.9426 7.3447 7.3447 7.6364 7.6364 7.7098 7.7098 7.9537 7.9537 8.0754 8.0754 8.1390 8.1390 8.5587 8.5587 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 ( 34851 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4782 -16.4782 -16.4693 -16.4693 -14.2945 -14.2945 -14.2141 -14.2141 -14.1741 -14.1741 -14.1422 -14.1422 -14.1317 -14.1317 -14.1145 -14.1145 -5.5936 -5.5936 -5.2545 -5.2545 -5.2111 -5.2111 -3.8836 -3.8836 -3.8535 -3.8535 -3.8322 -3.8322 -3.7719 -3.7719 -3.2718 -3.2718 -3.0874 -3.0874 -2.9536 -2.9536 -2.9344 -2.9344 -2.7412 -2.7412 -1.4938 -1.4938 -1.4457 -1.4457 -1.2689 -1.2689 -1.2470 -1.2470 -0.9539 -0.9539 -0.8263 -0.8263 -0.6643 -0.6643 -0.3457 -0.3457 -0.2360 -0.2360 -0.2312 -0.2312 -0.1468 -0.1468 0.0005 0.0005 0.0361 0.0361 0.2700 0.2700 0.2779 0.2779 0.5665 0.5665 0.7625 0.7625 0.9234 0.9234 1.6110 1.6110 1.6296 1.6296 1.7020 1.7020 5.8854 5.8854 5.9006 5.9006 7.4139 7.4139 7.4682 7.4682 7.5267 7.5267 7.8163 7.8163 8.1008 8.1008 8.1205 8.1205 8.4273 8.4273 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 ( 34840 PWs) bands (ev): -89.5227 -89.5227 -55.1799 -55.1799 -53.4397 -53.4397 -53.4397 -53.4397 -39.9344 -39.9344 -16.4728 -16.4728 -16.4728 -16.4728 -14.2755 -14.2755 -14.2160 -14.2160 -14.1733 -14.1733 -14.1730 -14.1730 -14.1218 -14.1218 -14.1184 -14.1184 -5.5792 -5.5792 -5.2341 -5.2341 -5.1977 -5.1977 -3.8633 -3.8633 -3.8197 -3.8197 -3.7665 -3.7665 -3.7448 -3.7448 -3.3146 -3.3146 -3.0553 -3.0553 -2.9405 -2.9405 -2.9188 -2.9188 -2.8516 -2.8516 -1.4808 -1.4808 -1.4722 -1.4722 -1.3600 -1.3600 -1.2200 -1.2200 -0.9769 -0.9769 -0.8638 -0.8638 -0.8595 -0.8595 -0.2823 -0.2823 -0.2295 -0.2295 -0.2260 -0.2260 -0.1248 -0.1248 -0.0830 -0.0830 0.0165 0.0165 0.1864 0.1864 0.1893 0.1893 0.7630 0.7630 0.8471 0.8471 0.8549 0.8549 1.6051 1.6051 1.6461 1.6461 1.7717 1.7717 5.8853 5.8853 5.9432 5.9432 7.4754 7.4754 7.4883 7.4883 7.9306 7.9306 8.2389 8.2389 8.2419 8.2419 8.3113 8.3113 8.4141 8.4142 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 2.5906 ev ! total energy = -572.29445791 Ry Harris-Foulkes estimate = -572.29445791 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -479.48160896 Ry hartree contribution = 268.95894228 Ry xc contribution = -106.40936552 Ry ewald contribution = -255.36242571 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2LiCoxCNx6.save init_run : 7.37s CPU 7.56s WALL ( 1 calls) electrons : 199.60s CPU 203.09s WALL ( 1 calls) Called by init_run: wfcinit : 6.48s CPU 6.58s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 170.38s CPU 173.49s WALL ( 12 calls) sum_band : 26.13s CPU 26.33s WALL ( 12 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.23s CPU 0.24s WALL ( 13 calls) newd : 2.85s CPU 2.86s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.62s WALL ( 325 calls) cegterg : 162.59s CPU 165.49s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.33s WALL ( 156 calls) addusdens : 0.35s CPU 0.35s WALL ( 12 calls) Called by *egterg: h_psi : 130.84s CPU 131.71s WALL ( 640 calls) s_psi : 4.39s CPU 4.47s WALL ( 640 calls) g_psi : 0.16s CPU 0.16s WALL ( 471 calls) cdiaghg : 17.05s CPU 17.08s WALL ( 627 calls) cegterg:over : 5.90s CPU 5.91s WALL ( 471 calls) cegterg:upda : 4.98s CPU 4.99s WALL ( 471 calls) cegterg:last : 1.86s CPU 1.86s WALL ( 156 calls) cdiaghg:chol : 0.71s CPU 0.71s WALL ( 627 calls) cdiaghg:inve : 0.46s CPU 0.50s WALL ( 627 calls) cdiaghg:para : 1.15s CPU 1.10s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 117.50s CPU 118.27s WALL ( 640 calls) h_psi:vnl : 12.93s CPU 13.01s WALL ( 640 calls) add_vuspsi : 6.53s CPU 6.53s WALL ( 640 calls) General routines calbec : 8.70s CPU 8.79s WALL ( 796 calls) fft : 0.36s CPU 0.38s WALL ( 243 calls) fftw : 133.25s CPU 134.46s WALL ( 215272 calls) Parallel routines fft_scatter : 64.26s CPU 64.59s WALL ( 215515 calls) PWSCF : 3m37.03s CPU 3m45.87s WALL This run was terminated on: 4:31:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=