Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:38 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 81 81 21 4077 4077 565 Max 82 82 22 4080 4080 570 Sum 5839 5839 1561 293613 293613 40857 bravais-lattice index = 14 lattice parameter (alat) = 14.3245 a.u. unit-cell volume = 2078.3605 (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)= 14.324472 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 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. # 2 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. # 3 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) Ir 17.00 192.21700 Ir( 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: 293613 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 1064, 110) NL pseudopotentials 2.76 Mb ( 532, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4078) G-vector shells 0.01 Mb ( 1209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.14 Mb ( 1064, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.91857, renormalised to 92.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 18.1 secs per-process dynamical memory: 199.9 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 34.9 secs total energy = -514.84270420 Ry Harris-Foulkes estimate = -517.78102189 Ry estimated scf accuracy < 3.85735968 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 3.7 total cpu time spent up to now is 54.3 secs total energy = -513.25171814 Ry Harris-Foulkes estimate = -519.16131009 Ry estimated scf accuracy < 16.73767409 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 3.8 total cpu time spent up to now is 72.8 secs total energy = -516.43201621 Ry Harris-Foulkes estimate = -516.78207924 Ry estimated scf accuracy < 1.10606097 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.6 total cpu time spent up to now is 87.2 secs total energy = -516.56264796 Ry Harris-Foulkes estimate = -516.57274133 Ry estimated scf accuracy < 0.02660370 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 6.8 total cpu time spent up to now is 109.1 secs total energy = -516.56828321 Ry Harris-Foulkes estimate = -516.57378702 Ry estimated scf accuracy < 0.01202210 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 3.5 total cpu time spent up to now is 125.3 secs total energy = -516.57091823 Ry Harris-Foulkes estimate = -516.57156705 Ry estimated scf accuracy < 0.00166112 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.3 total cpu time spent up to now is 140.6 secs total energy = -516.57117397 Ry Harris-Foulkes estimate = -516.57117923 Ry estimated scf accuracy < 0.00001354 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 159.7 secs total energy = -516.57118434 Ry Harris-Foulkes estimate = -516.57118618 Ry estimated scf accuracy < 0.00000721 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 173.3 secs total energy = -516.57118497 Ry Harris-Foulkes estimate = -516.57118506 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 191.7 secs total energy = -516.57118511 Ry Harris-Foulkes estimate = -516.57118513 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 2.5 total cpu time spent up to now is 207.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36661 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4759 -16.4759 -16.4561 -16.4561 -14.3103 -14.3103 -14.1745 -14.1745 -14.1682 -14.1682 -14.1682 -14.1682 -14.1231 -14.1231 -14.1231 -14.1231 -5.7829 -5.7829 -5.2846 -5.2846 -5.2134 -5.2134 -4.4263 -4.4263 -4.4263 -4.4263 -3.9222 -3.9222 -3.9222 -3.9222 -3.8058 -3.8058 -3.8058 -3.8058 -2.9072 -2.9072 -2.4244 -2.4244 -2.4244 -2.4244 -1.6289 -1.6289 -1.6289 -1.6289 -1.5758 -1.5758 -1.5009 -1.5009 -0.1753 -0.1753 -0.0908 -0.0908 -0.0908 -0.0908 -0.0840 -0.0840 -0.0576 -0.0576 -0.0576 -0.0576 0.0107 0.0107 0.0107 0.0107 0.1150 0.1150 0.3247 0.3247 0.3247 0.3247 0.3837 0.3837 0.3910 0.3910 0.3910 0.3910 1.4616 1.4616 1.4616 1.4616 1.8676 1.8676 7.5479 7.5479 7.5993 7.5993 7.5993 7.5993 7.7146 7.7146 7.7146 7.7146 7.7159 7.7159 8.2487 8.2487 8.2487 8.2487 8.4674 8.4674 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 ( 36674 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4720 -16.4720 -16.4580 -16.4580 -14.2949 -14.2949 -14.1921 -14.1921 -14.1655 -14.1655 -14.1625 -14.1625 -14.1302 -14.1302 -14.1292 -14.1292 -5.7690 -5.7690 -5.2591 -5.2591 -5.2026 -5.2026 -4.4401 -4.4401 -4.4398 -4.4398 -3.8866 -3.8866 -3.8631 -3.8631 -3.8019 -3.8019 -3.7659 -3.7659 -2.9192 -2.9192 -2.4977 -2.4977 -2.3224 -2.3224 -1.7112 -1.7112 -1.6365 -1.6365 -1.5627 -1.5627 -1.2983 -1.2983 -0.5553 -0.5553 -0.4911 -0.4911 -0.2789 -0.2789 -0.2216 -0.2216 -0.2142 -0.2142 -0.0637 -0.0637 -0.0429 -0.0429 -0.0309 -0.0309 0.2107 0.2107 0.2966 0.2966 0.3057 0.3057 0.3205 0.3205 0.6996 0.6996 0.7983 0.7983 1.5570 1.5570 1.5654 1.5654 1.9768 1.9768 7.7122 7.7122 7.7385 7.7385 7.7390 7.7390 7.8900 7.8900 7.9357 7.9357 7.9557 7.9557 8.3266 8.3266 8.4199 8.4199 8.5386 8.5386 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 ( 36662 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4640 -16.4640 -16.4639 -16.4639 -14.2670 -14.2670 -14.2261 -14.2261 -14.1529 -14.1529 -14.1529 -14.1529 -14.1434 -14.1434 -14.1392 -14.1392 -5.7548 -5.7548 -5.2203 -5.2203 -5.2048 -5.2048 -4.4536 -4.4536 -4.4528 -4.4528 -3.8251 -3.8251 -3.8237 -3.8237 -3.7747 -3.7747 -3.7446 -3.7446 -2.9879 -2.9879 -2.4770 -2.4770 -2.1925 -2.1925 -1.8114 -1.8114 -1.6536 -1.6536 -1.5439 -1.5439 -1.0363 -1.0363 -0.8256 -0.8256 -0.7956 -0.7956 -0.5499 -0.5499 -0.3547 -0.3547 -0.3304 -0.3304 -0.0689 -0.0689 -0.0523 -0.0523 0.0685 0.0685 0.2047 0.2047 0.2099 0.2099 0.2712 0.2712 0.2839 0.2839 0.9064 0.9064 1.0227 1.0227 1.6444 1.6444 1.6556 1.6556 2.0777 2.0777 7.7627 7.7627 7.8763 7.8763 7.8806 7.8806 8.0021 8.0021 8.1366 8.1366 8.6315 8.6315 8.7205 8.7206 8.7912 8.7913 8.8323 8.8323 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 ( 36674 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4720 -16.4720 -16.4580 -16.4580 -14.2949 -14.2949 -14.1921 -14.1921 -14.1655 -14.1655 -14.1625 -14.1625 -14.1302 -14.1302 -14.1292 -14.1292 -5.7690 -5.7690 -5.2591 -5.2591 -5.2026 -5.2026 -4.4401 -4.4401 -4.4398 -4.4398 -3.8866 -3.8866 -3.8631 -3.8631 -3.8019 -3.8019 -3.7659 -3.7659 -2.9192 -2.9192 -2.4977 -2.4977 -2.3224 -2.3224 -1.7112 -1.7112 -1.6365 -1.6365 -1.5627 -1.5627 -1.2983 -1.2983 -0.5553 -0.5553 -0.4911 -0.4911 -0.2789 -0.2789 -0.2216 -0.2216 -0.2142 -0.2142 -0.0637 -0.0637 -0.0429 -0.0429 -0.0309 -0.0309 0.2107 0.2107 0.2966 0.2966 0.3057 0.3057 0.3205 0.3205 0.6996 0.6996 0.7983 0.7983 1.5570 1.5570 1.5654 1.5654 1.9768 1.9768 7.7122 7.7122 7.7385 7.7385 7.7390 7.7390 7.8900 7.8900 7.9357 7.9357 7.9557 7.9557 8.3266 8.3266 8.4199 8.4199 8.5386 8.5386 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 ( 36673 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4712 -16.4712 -16.4581 -16.4581 -14.2909 -14.2909 -14.1798 -14.1798 -14.1730 -14.1730 -14.1694 -14.1694 -14.1412 -14.1412 -14.1225 -14.1225 -5.7643 -5.7643 -5.2542 -5.2542 -5.1953 -5.1953 -4.4635 -4.4635 -4.4259 -4.4259 -3.8910 -3.8910 -3.8336 -3.8336 -3.7770 -3.7770 -3.7683 -3.7683 -2.8803 -2.8803 -2.4354 -2.4354 -2.4272 -2.4272 -1.7260 -1.7260 -1.6393 -1.6393 -1.5435 -1.5435 -1.3206 -1.3206 -0.8299 -0.8299 -0.3752 -0.3752 -0.3311 -0.3311 -0.1277 -0.1277 -0.1174 -0.1174 -0.1063 -0.1063 -0.0084 -0.0084 0.0128 0.0128 0.0394 0.0394 0.0844 0.0844 0.3853 0.3853 0.5134 0.5134 0.6353 0.6353 0.8359 0.8359 1.4794 1.4794 1.6582 1.6582 2.0235 2.0235 7.6348 7.6348 7.8950 7.8950 7.8978 7.8978 7.9186 7.9186 7.9917 7.9917 8.1396 8.1396 8.3700 8.3700 8.3985 8.3985 8.4999 8.4999 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 ( 36706 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4659 -16.4659 -16.4613 -16.4613 -14.2651 -14.2651 -14.2133 -14.2133 -14.1660 -14.1660 -14.1608 -14.1608 -14.1499 -14.1499 -14.1288 -14.1288 -5.7502 -5.7502 -5.2226 -5.2226 -5.1897 -5.1897 -4.4776 -4.4776 -4.4397 -4.4397 -3.8426 -3.8426 -3.7838 -3.7838 -3.7579 -3.7579 -3.7363 -3.7363 -2.8902 -2.8902 -2.4918 -2.4918 -2.3019 -2.3019 -1.7911 -1.7911 -1.6837 -1.6837 -1.5400 -1.5400 -1.2541 -1.2541 -0.8533 -0.8533 -0.6847 -0.6847 -0.5927 -0.5927 -0.2615 -0.2615 -0.2283 -0.2283 -0.1130 -0.1130 -0.0181 -0.0181 0.0104 0.0104 0.0468 0.0468 0.1305 0.1305 0.3004 0.3004 0.5634 0.5634 0.8417 0.8417 0.9581 0.9581 1.5770 1.5770 1.7308 1.7308 2.1118 2.1118 7.8543 7.8543 7.9483 7.9483 8.0335 8.0335 8.1808 8.1808 8.2884 8.2884 8.4911 8.4911 8.6127 8.6127 8.6556 8.6556 8.7351 8.7351 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 ( 36703 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4672 -16.4672 -16.4607 -16.4607 -14.2730 -14.2730 -14.2104 -14.2104 -14.1709 -14.1709 -14.1530 -14.1530 -14.1412 -14.1412 -14.1331 -14.1331 -5.7549 -5.7549 -5.2294 -5.2294 -5.1952 -5.1952 -4.4552 -4.4552 -4.4532 -4.4532 -3.8422 -3.8422 -3.7980 -3.7980 -3.7934 -3.7934 -3.7382 -3.7382 -2.9058 -2.9058 -2.5246 -2.5246 -2.2707 -2.2707 -1.7485 -1.7485 -1.6928 -1.6928 -1.5581 -1.5581 -1.1188 -1.1188 -0.8540 -0.8540 -0.7184 -0.7184 -0.4930 -0.4930 -0.2964 -0.2964 -0.2273 -0.2273 -0.1016 -0.1016 -0.0216 -0.0216 -0.0005 -0.0005 0.0154 0.0154 0.2355 0.2355 0.2680 0.2680 0.5737 0.5737 0.7512 0.7512 0.9832 0.9832 1.6387 1.6387 1.6499 1.6499 2.0707 2.0707 7.7969 7.7969 7.8765 7.8765 7.9349 7.9349 8.0453 8.0453 8.2878 8.2878 8.3810 8.3810 8.4587 8.4587 8.6246 8.6246 8.7456 8.7456 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 ( 36662 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4640 -16.4640 -16.4639 -16.4639 -14.2670 -14.2670 -14.2261 -14.2261 -14.1529 -14.1529 -14.1529 -14.1529 -14.1434 -14.1434 -14.1392 -14.1392 -5.7548 -5.7548 -5.2203 -5.2203 -5.2048 -5.2048 -4.4536 -4.4536 -4.4528 -4.4528 -3.8251 -3.8251 -3.8237 -3.8237 -3.7747 -3.7747 -3.7446 -3.7446 -2.9879 -2.9879 -2.4770 -2.4770 -2.1925 -2.1925 -1.8114 -1.8114 -1.6536 -1.6536 -1.5439 -1.5439 -1.0363 -1.0363 -0.8256 -0.8256 -0.7956 -0.7956 -0.5499 -0.5499 -0.3547 -0.3547 -0.3304 -0.3304 -0.0689 -0.0689 -0.0523 -0.0523 0.0685 0.0685 0.2047 0.2047 0.2099 0.2099 0.2712 0.2712 0.2839 0.2839 0.9064 0.9064 1.0227 1.0227 1.6444 1.6444 1.6556 1.6556 2.0777 2.0777 7.7627 7.7627 7.8763 7.8763 7.8806 7.8806 8.0021 8.0021 8.1366 8.1366 8.6315 8.6315 8.7205 8.7206 8.7912 8.7913 8.8323 8.8324 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 ( 36706 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4659 -16.4659 -16.4613 -16.4613 -14.2651 -14.2651 -14.2133 -14.2133 -14.1660 -14.1660 -14.1608 -14.1608 -14.1499 -14.1499 -14.1288 -14.1288 -5.7502 -5.7502 -5.2226 -5.2226 -5.1897 -5.1897 -4.4776 -4.4776 -4.4397 -4.4397 -3.8426 -3.8426 -3.7838 -3.7838 -3.7579 -3.7579 -3.7363 -3.7363 -2.8902 -2.8902 -2.4918 -2.4918 -2.3019 -2.3019 -1.7911 -1.7911 -1.6837 -1.6837 -1.5400 -1.5400 -1.2541 -1.2541 -0.8533 -0.8533 -0.6847 -0.6847 -0.5927 -0.5927 -0.2615 -0.2615 -0.2283 -0.2283 -0.1130 -0.1130 -0.0181 -0.0181 0.0104 0.0104 0.0468 0.0468 0.1305 0.1305 0.3004 0.3004 0.5634 0.5634 0.8417 0.8417 0.9581 0.9581 1.5770 1.5770 1.7308 1.7308 2.1118 2.1118 7.8543 7.8543 7.9483 7.9483 8.0335 8.0335 8.1808 8.1808 8.2884 8.2884 8.4911 8.4911 8.6127 8.6127 8.6556 8.6556 8.7351 8.7351 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 ( 36768 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4665 -16.4665 -16.4601 -16.4601 -14.2638 -14.2638 -14.1876 -14.1876 -14.1757 -14.1757 -14.1705 -14.1705 -14.1667 -14.1667 -14.1220 -14.1220 -5.7455 -5.7455 -5.2239 -5.2239 -5.1762 -5.1762 -4.4996 -4.4996 -4.4257 -4.4257 -3.8590 -3.8590 -3.7458 -3.7458 -3.7332 -3.7332 -3.7282 -3.7282 -2.8384 -2.8384 -2.4314 -2.4314 -2.3721 -2.3721 -1.8438 -1.8438 -1.6837 -1.6837 -1.5051 -1.5051 -1.4932 -1.4932 -0.9724 -0.9724 -0.5800 -0.5800 -0.5621 -0.5621 -0.1643 -0.1643 -0.1014 -0.1014 -0.0872 -0.0872 -0.0853 -0.0853 -0.0801 -0.0801 0.0131 0.0131 0.1320 0.1320 0.3821 0.3821 0.6005 0.6005 0.7512 0.7512 0.9453 0.9453 1.4667 1.4667 1.8064 1.8064 2.1657 2.1657 7.9767 7.9767 8.1405 8.1405 8.2319 8.2319 8.2461 8.2461 8.3512 8.3512 8.4935 8.4936 8.5730 8.5730 8.5758 8.5758 8.7664 8.7666 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 ( 36706 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4659 -16.4659 -16.4613 -16.4613 -14.2651 -14.2651 -14.2133 -14.2133 -14.1660 -14.1660 -14.1608 -14.1608 -14.1499 -14.1499 -14.1288 -14.1288 -5.7502 -5.7502 -5.2226 -5.2226 -5.1897 -5.1897 -4.4776 -4.4776 -4.4397 -4.4397 -3.8426 -3.8426 -3.7838 -3.7838 -3.7579 -3.7579 -3.7363 -3.7363 -2.8902 -2.8902 -2.4918 -2.4918 -2.3019 -2.3019 -1.7911 -1.7911 -1.6837 -1.6837 -1.5400 -1.5400 -1.2541 -1.2541 -0.8533 -0.8533 -0.6847 -0.6847 -0.5927 -0.5927 -0.2615 -0.2615 -0.2283 -0.2283 -0.1130 -0.1130 -0.0181 -0.0181 0.0104 0.0104 0.0468 0.0468 0.1305 0.1305 0.3004 0.3004 0.5634 0.5634 0.8417 0.8417 0.9581 0.9581 1.5770 1.5770 1.7308 1.7308 2.1118 2.1118 7.8543 7.8543 7.9483 7.9483 8.0335 8.0335 8.1808 8.1808 8.2884 8.2884 8.4911 8.4911 8.6127 8.6127 8.6556 8.6556 8.7351 8.7352 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 ( 36703 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6438 -39.6438 -16.4672 -16.4672 -16.4607 -16.4607 -14.2730 -14.2730 -14.2104 -14.2104 -14.1709 -14.1709 -14.1530 -14.1530 -14.1412 -14.1412 -14.1331 -14.1331 -5.7549 -5.7549 -5.2294 -5.2294 -5.1952 -5.1952 -4.4552 -4.4552 -4.4532 -4.4532 -3.8422 -3.8422 -3.7980 -3.7980 -3.7934 -3.7934 -3.7382 -3.7382 -2.9058 -2.9058 -2.5246 -2.5246 -2.2707 -2.2707 -1.7485 -1.7485 -1.6928 -1.6928 -1.5581 -1.5581 -1.1188 -1.1188 -0.8540 -0.8540 -0.7184 -0.7184 -0.4930 -0.4930 -0.2964 -0.2964 -0.2273 -0.2273 -0.1016 -0.1016 -0.0216 -0.0216 -0.0005 -0.0005 0.0154 0.0154 0.2355 0.2355 0.2680 0.2680 0.5737 0.5737 0.7512 0.7512 0.9832 0.9832 1.6387 1.6387 1.6499 1.6499 2.0707 2.0707 7.7969 7.7969 7.8765 7.8765 7.9349 7.9349 8.0453 8.0453 8.2878 8.2878 8.3810 8.3810 8.4587 8.4587 8.6246 8.6246 8.7456 8.7457 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 ( 36656 PWs) bands (ev): -89.0166 -89.0166 -55.8733 -55.8733 -42.3758 -42.3758 -42.3758 -42.3758 -39.6437 -39.6437 -16.4633 -16.4633 -16.4633 -16.4633 -14.2534 -14.2534 -14.2185 -14.2185 -14.1723 -14.1723 -14.1681 -14.1681 -14.1404 -14.1404 -14.1335 -14.1335 -5.7455 -5.7455 -5.2123 -5.2123 -5.1871 -5.1871 -4.4837 -4.4837 -4.4438 -4.4438 -3.8229 -3.8229 -3.7824 -3.7824 -3.7422 -3.7422 -3.7231 -3.7231 -2.8457 -2.8457 -2.4574 -2.4574 -2.3886 -2.3886 -1.7813 -1.7813 -1.7268 -1.7268 -1.5353 -1.5353 -1.2539 -1.2539 -0.8581 -0.8581 -0.7269 -0.7269 -0.6954 -0.6954 -0.2254 -0.2254 -0.2188 -0.2188 -0.1610 -0.1610 -0.0955 -0.0955 0.0472 0.0472 0.1194 0.1194 0.1596 0.1596 0.1651 0.1651 0.7029 0.7029 0.8775 0.8775 0.8871 0.8871 1.6253 1.6253 1.7266 1.7266 2.1383 2.1383 8.0205 8.0205 8.0228 8.0228 8.1225 8.1225 8.2642 8.2642 8.3807 8.3807 8.5128 8.5128 8.5209 8.5209 8.7348 8.7348 8.9288 8.9293 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 2.8315 ev ! total energy = -516.57118512 Ry Harris-Foulkes estimate = -516.57118512 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -343.77306515 Ry hartree contribution = 199.27924432 Ry xc contribution = -116.11457827 Ry ewald contribution = -255.96278603 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2LiIrxCNx6.save init_run : 7.08s CPU 7.31s WALL ( 1 calls) electrons : 185.72s CPU 189.74s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.06s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 159.36s CPU 162.37s WALL ( 11 calls) sum_band : 23.17s CPU 23.73s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.18s WALL ( 12 calls) newd : 3.06s CPU 3.50s WALL ( 12 calls) mix_rho : 0.13s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.61s WALL ( 299 calls) cegterg : 151.72s CPU 154.57s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.49s WALL ( 143 calls) addusdens : 0.73s CPU 1.06s WALL ( 11 calls) Called by *egterg: h_psi : 119.86s CPU 120.59s WALL ( 640 calls) s_psi : 4.94s CPU 4.88s WALL ( 640 calls) g_psi : 0.19s CPU 0.18s WALL ( 484 calls) cdiaghg : 14.49s CPU 14.51s WALL ( 627 calls) cegterg:over : 6.17s CPU 6.21s WALL ( 484 calls) cegterg:upda : 6.12s CPU 6.16s WALL ( 484 calls) cegterg:last : 2.32s CPU 2.35s WALL ( 143 calls) cdiaghg:chol : 0.66s CPU 0.68s WALL ( 627 calls) cdiaghg:inve : 0.52s CPU 0.49s WALL ( 627 calls) cdiaghg:para : 1.01s CPU 0.99s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 106.21s CPU 106.86s WALL ( 640 calls) h_psi:vnl : 13.20s CPU 13.28s WALL ( 640 calls) add_vuspsi : 6.70s CPU 6.75s WALL ( 640 calls) General routines calbec : 8.62s CPU 8.69s WALL ( 783 calls) fft : 0.33s CPU 0.33s WALL ( 224 calls) fftw : 119.23s CPU 119.92s WALL ( 210260 calls) Parallel routines fft_scatter : 50.24s CPU 50.20s WALL ( 210484 calls) PWSCF : 3m22.72s CPU 3m38.05s WALL This run was terminated on: 4:31:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=