Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:45:45 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 53 31 8 2215 968 142 Max 54 32 9 2221 990 149 Sum 3877 2245 637 159733 70721 10489 bravais-lattice index = 14 lattice parameter (alat) = 13.1887 a.u. unit-cell volume = 1622.1387 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.188670 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 159733 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 256, 142) NL pseudopotentials 0.66 Mb ( 128, 336) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2221) G-vector shells 0.01 Mb ( 746) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 256, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.46 Mb ( 336, 2, 142) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 117.99720, renormalised to 118.00000 Starting wfc are 182 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 20.3 secs total energy = -800.58290874 Ry Harris-Foulkes estimate = -803.63948723 Ry estimated scf accuracy < 3.76918071 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 5.0 total cpu time spent up to now is 37.8 secs total energy = -799.61456417 Ry Harris-Foulkes estimate = -810.65811880 Ry estimated scf accuracy < 40.79230542 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.7 total cpu time spent up to now is 58.6 secs total energy = -802.87008071 Ry Harris-Foulkes estimate = -803.53836228 Ry estimated scf accuracy < 3.14785335 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 68.8 secs total energy = -803.22753653 Ry Harris-Foulkes estimate = -803.32975952 Ry estimated scf accuracy < 0.53114617 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-04, avg # of iterations = 3.1 total cpu time spent up to now is 81.8 secs total energy = -803.26815594 Ry Harris-Foulkes estimate = -803.29707725 Ry estimated scf accuracy < 0.26632563 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.2 total cpu time spent up to now is 91.3 secs total energy = -803.26439318 Ry Harris-Foulkes estimate = -803.28772697 Ry estimated scf accuracy < 0.10667341 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 1.3 total cpu time spent up to now is 100.3 secs total energy = -803.26825410 Ry Harris-Foulkes estimate = -803.28247989 Ry estimated scf accuracy < 0.06345253 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 2.2 total cpu time spent up to now is 110.8 secs total energy = -803.27795341 Ry Harris-Foulkes estimate = -803.28041006 Ry estimated scf accuracy < 0.03218476 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.8 total cpu time spent up to now is 122.5 secs total energy = -803.27705527 Ry Harris-Foulkes estimate = -803.27936742 Ry estimated scf accuracy < 0.02145583 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.3 secs total energy = -803.27704054 Ry Harris-Foulkes estimate = -803.27796492 Ry estimated scf accuracy < 0.00570537 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 5.2 total cpu time spent up to now is 147.5 secs total energy = -803.27771496 Ry Harris-Foulkes estimate = -803.27776283 Ry estimated scf accuracy < 0.00033091 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 4.4 total cpu time spent up to now is 161.9 secs total energy = -803.27774305 Ry Harris-Foulkes estimate = -803.27780147 Ry estimated scf accuracy < 0.00038350 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 171.0 secs total energy = -803.27775313 Ry Harris-Foulkes estimate = -803.27776938 Ry estimated scf accuracy < 0.00008349 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 2.5 total cpu time spent up to now is 181.6 secs total energy = -803.27776396 Ry Harris-Foulkes estimate = -803.27776432 Ry estimated scf accuracy < 0.00000203 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.4 total cpu time spent up to now is 198.0 secs total energy = -803.27776458 Ry Harris-Foulkes estimate = -803.27776480 Ry estimated scf accuracy < 0.00000103 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 208.7 secs total energy = -803.27776462 Ry Harris-Foulkes estimate = -803.27776468 Ry estimated scf accuracy < 0.00000023 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.6 total cpu time spent up to now is 221.6 secs total energy = -803.27776467 Ry Harris-Foulkes estimate = -803.27776468 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.4 total cpu time spent up to now is 231.3 secs total energy = -803.27776467 Ry Harris-Foulkes estimate = -803.27776467 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 1.2 total cpu time spent up to now is 240.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -12.8999 -12.8999 -11.6865 -11.6865 -11.6864 -11.6864 -11.6796 -11.6796 -10.6564 -10.6564 -10.5014 -10.5014 -6.2658 -6.2658 0.2310 0.2310 0.2310 0.2310 0.2839 0.2839 0.9892 0.9892 0.9892 0.9892 1.1554 1.1554 1.1555 1.1555 1.2789 1.2789 1.2789 1.2789 1.2944 1.2944 1.3752 1.3752 1.8639 1.8639 1.8639 1.8639 2.0166 2.0166 2.0263 2.0263 2.1633 2.1633 2.1633 2.1633 2.4000 2.4000 2.4000 2.4000 2.4429 2.4429 2.7862 2.7862 2.8474 2.8474 2.9256 2.9256 2.9256 2.9256 3.0187 3.0187 3.0241 3.0241 3.0241 3.0241 3.2263 3.2263 3.2263 3.2263 3.2564 3.2564 3.3349 3.3349 3.3349 3.3349 3.4226 3.4226 3.4226 3.4226 3.4687 3.4687 3.5394 3.5394 3.5837 3.5837 3.5837 3.5837 4.1816 4.1816 4.1816 4.1816 4.2829 4.2829 4.6207 4.6207 4.8497 4.8497 4.8497 4.8497 4.9191 4.9191 4.9360 4.9360 4.9360 4.9360 5.4052 5.4052 5.4486 5.4486 5.4486 5.4486 5.5630 5.5630 5.7220 5.7220 5.7220 5.7220 5.8361 5.8361 7.4803 7.4803 7.4920 7.4920 7.4920 7.4920 8.2694 8.2694 8.3703 8.3703 8.3703 8.3703 9.3786 9.3786 11.1246 11.1246 11.1665 11.1665 11.1665 11.1665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 8828 PWs) bands (ev): -12.8678 -12.8678 -11.7801 -11.7801 -11.6868 -11.6868 -11.6821 -11.6821 -10.6579 -10.6579 -10.4106 -10.4106 -6.3166 -6.3166 0.3211 0.3217 0.3466 0.3466 0.4526 0.4526 0.9796 1.0050 1.0050 1.0109 1.0855 1.0855 1.1527 1.1706 1.2126 1.2382 1.2382 1.2453 1.2897 1.2897 1.3589 1.3589 1.8855 1.8886 1.9043 1.9043 2.0438 2.0438 2.1108 2.1247 2.1247 2.1697 2.1765 2.1765 2.3257 2.3436 2.3436 2.3694 2.3694 2.4253 2.5935 2.5935 2.7166 2.7166 2.7399 2.8666 2.9385 2.9385 2.9796 2.9834 2.9834 3.0284 3.1105 3.1105 3.1634 3.1634 3.2227 3.2383 3.2575 3.2575 3.2986 3.2986 3.3090 3.3144 3.3733 3.3733 3.3882 3.4530 3.4714 3.4714 3.5762 3.5762 3.6549 3.6923 3.6923 3.7492 3.9274 3.9274 4.1055 4.2208 4.2302 4.2302 4.4239 4.4239 4.7464 4.8084 4.8084 4.8182 4.9173 4.9198 4.9198 5.0076 5.1102 5.1102 5.3849 5.4159 5.4575 5.4575 5.5754 5.5754 5.6535 5.6535 5.6927 5.7622 5.8119 5.8119 6.1526 6.1526 7.3332 7.3332 7.5015 7.5015 7.5095 7.5117 7.5128 7.5128 8.5718 8.5718 8.6363 8.6571 10.0888 10.0888 11.0691 11.0691 11.0924 11.1016 11.1864 11.1864 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8802 PWs) bands (ev): -12.8319 -12.8319 -11.8711 -11.8711 -11.6872 -11.6872 -11.6825 -11.6825 -10.6595 -10.6595 -10.3277 -10.3277 -6.3676 -6.3676 0.4400 0.4400 0.4615 0.4615 0.7645 0.7645 0.8963 0.8963 0.9955 0.9955 1.0656 1.0656 1.1233 1.1233 1.1363 1.1363 1.1948 1.1948 1.2888 1.2888 1.3691 1.3691 1.8881 1.8881 1.9142 1.9142 1.9712 1.9712 2.0459 2.0459 2.0589 2.0589 2.2858 2.2858 2.2996 2.2996 2.4581 2.4581 2.5074 2.5074 2.6681 2.6681 2.7371 2.7371 2.7932 2.7932 2.8264 2.8264 2.9102 2.9102 3.0292 3.0292 3.0435 3.0435 3.0739 3.0739 3.1111 3.1111 3.1645 3.1645 3.2263 3.2263 3.2546 3.2546 3.3278 3.3278 3.3595 3.3595 3.4154 3.4154 3.5272 3.5272 3.5780 3.5780 3.8420 3.8420 3.8636 3.8636 4.1483 4.1483 4.2735 4.2735 4.5187 4.5187 4.7167 4.7167 4.7231 4.7231 4.9603 4.9603 5.0150 5.0150 5.2120 5.2120 5.4757 5.4757 5.5871 5.5871 5.5924 5.5924 5.6054 5.6054 5.6925 5.6925 6.0844 6.0844 6.2244 6.2244 6.9515 6.9515 7.3973 7.3973 7.5255 7.5255 7.5262 7.5262 8.8545 8.8545 8.9379 8.9379 9.5588 9.5588 10.9029 10.9029 10.9130 10.9130 12.0545 12.0545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8828 PWs) bands (ev): -12.8678 -12.8678 -11.7801 -11.7801 -11.6869 -11.6868 -11.6821 -11.6821 -10.6579 -10.6579 -10.4106 -10.4106 -6.3166 -6.3166 0.3211 0.3217 0.3466 0.3466 0.4526 0.4526 0.9797 1.0050 1.0050 1.0109 1.0855 1.0855 1.1527 1.1706 1.2126 1.2382 1.2382 1.2453 1.2897 1.2897 1.3589 1.3589 1.8855 1.8886 1.9043 1.9043 2.0438 2.0438 2.1108 2.1247 2.1247 2.1697 2.1765 2.1765 2.3257 2.3436 2.3436 2.3694 2.3694 2.4253 2.5935 2.5935 2.7166 2.7166 2.7399 2.8666 2.9385 2.9385 2.9796 2.9834 2.9834 3.0284 3.1105 3.1105 3.1634 3.1634 3.2227 3.2383 3.2575 3.2575 3.2986 3.2986 3.3090 3.3144 3.3733 3.3733 3.3882 3.4530 3.4714 3.4714 3.5762 3.5762 3.6549 3.6923 3.6923 3.7492 3.9274 3.9274 4.1055 4.2208 4.2302 4.2302 4.4239 4.4239 4.7464 4.8084 4.8084 4.8182 4.9173 4.9198 4.9198 5.0076 5.1102 5.1102 5.3849 5.4159 5.4575 5.4575 5.5754 5.5754 5.6535 5.6535 5.6927 5.7622 5.8119 5.8119 6.1526 6.1526 7.3332 7.3332 7.5015 7.5015 7.5095 7.5117 7.5128 7.5128 8.5718 8.5718 8.6363 8.6571 10.0888 10.0888 11.0691 11.0691 11.0924 11.1016 11.1864 11.1864 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8836 PWs) bands (ev): -12.8566 -12.8566 -11.8089 -11.8089 -11.6876 -11.6876 -11.6830 -11.6830 -10.6585 -10.6585 -10.3822 -10.3822 -6.3336 -6.3336 0.3182 0.3182 0.3583 0.3583 0.5359 0.5359 0.9324 0.9324 1.0622 1.0622 1.0963 1.0963 1.1317 1.1317 1.2071 1.2071 1.2425 1.2425 1.2969 1.2969 1.3604 1.3604 1.8901 1.8901 1.9199 1.9199 1.9949 1.9949 2.0972 2.0972 2.1825 2.1825 2.2229 2.2229 2.2962 2.2962 2.3937 2.3937 2.4310 2.4310 2.5056 2.5056 2.8129 2.8129 2.8442 2.8442 2.9173 2.9173 2.9705 2.9705 3.0684 3.0684 3.0821 3.0821 3.1549 3.1549 3.2257 3.2257 3.2547 3.2547 3.3281 3.3281 3.3454 3.3454 3.3775 3.3775 3.3934 3.3934 3.5280 3.5280 3.5391 3.5391 3.5851 3.5851 3.6386 3.6386 3.9678 3.9678 4.0545 4.0545 4.1371 4.1371 4.3693 4.3693 4.7044 4.7044 4.7879 4.7879 4.8299 4.8299 4.9592 4.9592 5.0828 5.0828 5.4410 5.4410 5.4599 5.4599 5.5105 5.5105 5.7301 5.7301 5.9419 5.9419 6.0220 6.0220 6.0634 6.0634 7.2573 7.2573 7.4827 7.4827 7.5235 7.5235 7.5280 7.5280 8.6185 8.6185 8.6643 8.6643 10.1655 10.1655 10.7743 10.7743 11.2855 11.2856 11.3116 11.3118 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.3775 0.3775 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.8197 -12.8197 -11.8994 -11.8961 -11.6887 -11.6884 -11.6853 -11.6822 -10.6601 -10.6599 -10.3012 -10.3012 -6.3851 -6.3845 0.4315 0.4360 0.4626 0.4789 0.7309 0.7410 0.8737 0.8967 0.9815 1.0156 1.0363 1.0417 1.1001 1.1398 1.1939 1.2074 1.2243 1.2527 1.2698 1.2979 1.3394 1.3715 1.8915 1.9104 1.9561 1.9582 1.9662 2.0025 2.0663 2.0981 2.1422 2.1519 2.3178 2.3399 2.3703 2.3805 2.3846 2.4059 2.4738 2.4910 2.5652 2.6247 2.7038 2.7248 2.7767 2.8009 2.8236 2.8662 2.9195 2.9411 2.9876 3.0065 3.0236 3.0365 3.0810 3.0858 3.1373 3.1376 3.1776 3.1948 3.2231 3.2440 3.2848 3.2863 3.3348 3.3655 3.3682 3.3905 3.4257 3.4329 3.4923 3.5033 3.5708 3.5713 3.7227 3.7784 3.8438 3.8752 4.0361 4.0796 4.1453 4.1587 4.3963 4.4351 4.6118 4.6287 4.7008 4.7136 4.9036 4.9387 4.9832 4.9906 5.1171 5.1895 5.3224 5.3260 5.3810 5.4776 5.5689 5.6212 5.8406 5.8612 5.9646 5.9682 6.1392 6.1552 6.2602 6.2637 6.9679 6.9833 7.4494 7.4676 7.5406 7.5433 7.5474 7.5476 8.5411 8.5562 8.9023 8.9094 10.0477 10.0578 10.8046 10.8148 11.2519 11.2535 11.3737 11.3851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9692 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.8323 -12.8323 -11.8708 -11.8669 -11.6888 -11.6880 -11.6847 -11.6816 -10.6595 -10.6593 -10.3276 -10.3276 -6.3680 -6.3674 0.3898 0.4019 0.4479 0.4593 0.6896 0.7032 0.9314 0.9347 0.9684 1.0040 1.0444 1.0652 1.0889 1.1059 1.1951 1.2124 1.2476 1.2543 1.2875 1.3000 1.3164 1.3635 1.9039 1.9079 1.9343 1.9491 1.9771 1.9907 2.0535 2.0557 2.1432 2.1530 2.2790 2.2851 2.3342 2.3505 2.3990 2.4141 2.4422 2.4734 2.5166 2.5845 2.7359 2.7525 2.7954 2.8104 2.8481 2.9026 2.9072 2.9185 3.0043 3.0351 3.0540 3.0661 3.0759 3.0851 3.1570 3.1603 3.1891 3.2145 3.2366 3.2437 3.2775 3.2802 3.3225 3.3706 3.3827 3.4223 3.4486 3.4772 3.4951 3.5071 3.6183 3.6624 3.6904 3.8211 3.8350 3.8822 3.9936 4.0498 4.1694 4.2230 4.4769 4.4823 4.5758 4.6532 4.8188 4.8607 4.9443 4.9563 4.9893 5.0087 5.1570 5.1786 5.3628 5.3943 5.4413 5.4756 5.5894 5.6286 5.6754 5.7200 5.7428 5.7521 6.1555 6.1875 6.2001 6.2063 7.0921 7.1026 7.3877 7.4047 7.5305 7.5313 7.5528 7.5547 8.4777 8.4862 8.8920 8.8977 10.3309 10.3383 10.7327 10.7508 11.1443 11.1460 11.4906 11.5167 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8802 PWs) bands (ev): -12.8319 -12.8319 -11.8711 -11.8711 -11.6872 -11.6872 -11.6825 -11.6825 -10.6595 -10.6595 -10.3277 -10.3277 -6.3676 -6.3676 0.4400 0.4400 0.4615 0.4615 0.7645 0.7645 0.8963 0.8963 0.9955 0.9955 1.0656 1.0656 1.1233 1.1233 1.1363 1.1363 1.1948 1.1948 1.2888 1.2888 1.3691 1.3691 1.8881 1.8881 1.9142 1.9142 1.9712 1.9712 2.0459 2.0459 2.0589 2.0589 2.2858 2.2858 2.2996 2.2996 2.4581 2.4581 2.5074 2.5074 2.6681 2.6681 2.7371 2.7371 2.7932 2.7932 2.8264 2.8264 2.9102 2.9102 3.0292 3.0292 3.0435 3.0435 3.0739 3.0739 3.1111 3.1111 3.1645 3.1645 3.2263 3.2263 3.2546 3.2546 3.3278 3.3278 3.3595 3.3595 3.4154 3.4154 3.5272 3.5272 3.5780 3.5780 3.8420 3.8420 3.8636 3.8636 4.1483 4.1483 4.2735 4.2735 4.5187 4.5187 4.7167 4.7167 4.7231 4.7231 4.9603 4.9603 5.0150 5.0150 5.2120 5.2120 5.4757 5.4757 5.5871 5.5871 5.5924 5.5924 5.6054 5.6054 5.6925 5.6925 6.0844 6.0844 6.2244 6.2244 6.9515 6.9515 7.3973 7.3973 7.5255 7.5255 7.5262 7.5262 8.8545 8.8545 8.9379 8.9379 9.5588 9.5588 10.9029 10.9029 10.9130 10.9130 12.0546 12.0550 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.8197 -12.8197 -11.8994 -11.8961 -11.6887 -11.6884 -11.6853 -11.6822 -10.6601 -10.6599 -10.3012 -10.3012 -6.3851 -6.3845 0.4315 0.4360 0.4626 0.4789 0.7309 0.7410 0.8737 0.8967 0.9815 1.0156 1.0363 1.0417 1.1001 1.1398 1.1939 1.2074 1.2243 1.2527 1.2698 1.2979 1.3394 1.3715 1.8915 1.9104 1.9561 1.9582 1.9662 2.0025 2.0663 2.0981 2.1422 2.1519 2.3178 2.3399 2.3703 2.3805 2.3846 2.4059 2.4738 2.4910 2.5652 2.6247 2.7038 2.7248 2.7767 2.8009 2.8236 2.8662 2.9195 2.9411 2.9876 3.0065 3.0236 3.0365 3.0810 3.0858 3.1373 3.1376 3.1776 3.1948 3.2231 3.2440 3.2848 3.2863 3.3348 3.3655 3.3682 3.3905 3.4257 3.4329 3.4923 3.5034 3.5708 3.5713 3.7227 3.7784 3.8438 3.8752 4.0361 4.0796 4.1453 4.1587 4.3963 4.4351 4.6118 4.6287 4.7008 4.7136 4.9036 4.9387 4.9832 4.9906 5.1171 5.1895 5.3224 5.3260 5.3810 5.4776 5.5689 5.6212 5.8406 5.8612 5.9646 5.9682 6.1392 6.1552 6.2602 6.2637 6.9679 6.9833 7.4494 7.4676 7.5406 7.5433 7.5474 7.5476 8.5411 8.5562 8.9023 8.9094 10.0477 10.0578 10.8046 10.8148 11.2519 11.2535 11.3737 11.3851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9692 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8904 PWs) bands (ev): -12.8068 -12.8068 -11.9262 -11.9262 -11.6887 -11.6887 -11.6843 -11.6843 -10.6607 -10.6607 -10.2752 -10.2752 -6.4020 -6.4020 0.4281 0.4281 0.4899 0.4899 0.7423 0.7423 0.8507 0.8507 0.9797 0.9797 1.0272 1.0272 1.1264 1.1264 1.2029 1.2029 1.2612 1.2612 1.2849 1.2849 1.3661 1.3661 1.9539 1.9539 1.9627 1.9627 2.0414 2.0414 2.1564 2.1564 2.2083 2.2083 2.2346 2.2346 2.4051 2.4051 2.4797 2.4797 2.5283 2.5283 2.5834 2.5834 2.6503 2.6503 2.7785 2.7785 2.8825 2.8825 2.9154 2.9154 2.9763 2.9763 3.0076 3.0076 3.1158 3.1158 3.1548 3.1548 3.1634 3.1634 3.2346 3.2346 3.2595 3.2595 3.3204 3.3204 3.4230 3.4230 3.4239 3.4239 3.5145 3.5145 3.6139 3.6139 3.7088 3.7088 3.8980 3.8980 3.9621 3.9621 4.0278 4.0278 4.3679 4.3679 4.4226 4.4226 4.6504 4.6504 4.6566 4.6566 4.8182 4.8182 5.3275 5.3275 5.4238 5.4238 5.5008 5.5008 5.5143 5.5143 6.0541 6.0541 6.0970 6.0970 6.1338 6.1338 6.4676 6.4676 6.6893 6.6893 7.5415 7.5415 7.5587 7.5587 7.5649 7.5649 8.9313 8.9313 8.9521 8.9521 9.5645 9.5645 10.0630 10.0630 12.1782 12.1782 12.1954 12.1954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0541 0.0541 0.0024 0.0024 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.8197 -12.8197 -11.8994 -11.8961 -11.6887 -11.6884 -11.6853 -11.6822 -10.6601 -10.6599 -10.3012 -10.3012 -6.3851 -6.3845 0.4315 0.4360 0.4626 0.4789 0.7309 0.7410 0.8737 0.8967 0.9815 1.0156 1.0363 1.0417 1.1001 1.1398 1.1939 1.2074 1.2243 1.2527 1.2698 1.2979 1.3394 1.3715 1.8915 1.9104 1.9561 1.9582 1.9662 2.0025 2.0663 2.0981 2.1422 2.1519 2.3178 2.3399 2.3703 2.3805 2.3846 2.4059 2.4738 2.4910 2.5652 2.6247 2.7038 2.7248 2.7767 2.8009 2.8236 2.8662 2.9195 2.9411 2.9876 3.0065 3.0236 3.0365 3.0810 3.0858 3.1373 3.1376 3.1776 3.1948 3.2231 3.2440 3.2848 3.2863 3.3348 3.3655 3.3682 3.3905 3.4257 3.4329 3.4923 3.5034 3.5708 3.5713 3.7227 3.7784 3.8438 3.8752 4.0361 4.0796 4.1453 4.1587 4.3963 4.4351 4.6118 4.6287 4.7008 4.7136 4.9036 4.9387 4.9832 4.9906 5.1171 5.1895 5.3224 5.3260 5.3810 5.4776 5.5689 5.6212 5.8406 5.8612 5.9646 5.9682 6.1392 6.1552 6.2602 6.2637 6.9679 6.9833 7.4494 7.4676 7.5406 7.5433 7.5474 7.5476 8.5411 8.5562 8.9023 8.9094 10.0477 10.0578 10.8046 10.8148 11.2519 11.2534 11.3737 11.3851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9692 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.8323 -12.8323 -11.8708 -11.8669 -11.6888 -11.6880 -11.6847 -11.6816 -10.6595 -10.6593 -10.3276 -10.3276 -6.3680 -6.3674 0.3898 0.4019 0.4479 0.4593 0.6896 0.7032 0.9314 0.9347 0.9684 1.0040 1.0444 1.0652 1.0889 1.1059 1.1951 1.2124 1.2476 1.2543 1.2875 1.3000 1.3164 1.3635 1.9039 1.9079 1.9343 1.9491 1.9771 1.9907 2.0535 2.0557 2.1432 2.1530 2.2790 2.2851 2.3342 2.3505 2.3990 2.4141 2.4422 2.4734 2.5166 2.5845 2.7359 2.7525 2.7954 2.8104 2.8481 2.9026 2.9072 2.9185 3.0043 3.0351 3.0540 3.0661 3.0759 3.0851 3.1570 3.1603 3.1891 3.2145 3.2366 3.2437 3.2775 3.2802 3.3225 3.3706 3.3827 3.4223 3.4486 3.4772 3.4951 3.5071 3.6183 3.6624 3.6904 3.8211 3.8350 3.8822 3.9936 4.0498 4.1694 4.2230 4.4769 4.4823 4.5758 4.6532 4.8188 4.8607 4.9443 4.9563 4.9893 5.0087 5.1570 5.1786 5.3628 5.3943 5.4413 5.4756 5.5894 5.6286 5.6754 5.7200 5.7428 5.7521 6.1555 6.1875 6.2001 6.2063 7.0921 7.1026 7.3877 7.4047 7.5305 7.5313 7.5528 7.5547 8.4777 8.4862 8.8920 8.8977 10.3309 10.3383 10.7327 10.7508 11.1443 11.1460 11.4906 11.5171 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8792 PWs) bands (ev): -12.8065 -12.8064 -11.9283 -11.9241 -11.6890 -11.6888 -11.6872 -11.6823 -10.6606 -10.6604 -10.2752 -10.2752 -6.4024 -6.4016 0.4589 0.4684 0.5002 0.5178 0.7306 0.7634 0.8623 0.8798 0.8997 0.9678 1.0336 1.0892 1.1544 1.1668 1.1834 1.2044 1.2392 1.2548 1.2686 1.2989 1.3079 1.3841 1.9393 1.9627 1.9655 1.9664 2.0025 2.0364 2.0621 2.1207 2.1741 2.1998 2.2403 2.2819 2.3928 2.4016 2.4043 2.4332 2.5190 2.5931 2.6318 2.6477 2.6554 2.6674 2.6878 2.7361 2.8059 2.8752 2.8989 2.9100 2.9467 3.0085 3.0153 3.0393 3.0467 3.0767 3.0966 3.0971 3.1635 3.1900 3.2280 3.2575 3.2820 3.2938 3.2943 3.3322 3.3416 3.3852 3.3942 3.4210 3.4882 3.4925 3.5964 3.6182 3.6905 3.8081 3.8295 3.8701 3.8856 3.9887 4.2065 4.2692 4.3029 4.4148 4.5422 4.5611 4.6552 4.6754 4.9028 4.9142 4.9351 5.0283 5.0858 5.1260 5.3929 5.4070 5.4734 5.4813 5.6264 5.6517 5.6798 5.7035 6.0710 6.1134 6.1705 6.1710 6.3447 6.3711 6.9409 6.9618 7.4662 7.4855 7.5683 7.5685 7.5778 7.5935 8.4078 8.4227 8.7627 8.7679 10.5856 10.6393 10.9738 10.9781 11.0788 11.0852 11.3073 11.3102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0152 ev ! total energy = -803.27776467 Ry Harris-Foulkes estimate = -803.27776467 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.69109310 Ry hartree contribution = 219.79157686 Ry xc contribution = -204.79246280 Ry ewald contribution = -573.58550287 Ry smearing contrib. (-TS) = -0.00028276 Ry convergence has been achieved in 19 iterations Writing output data file Ag7NO6.save init_run : 10.25s CPU 6.08s WALL ( 1 calls) electrons : 344.49s CPU 232.17s WALL ( 1 calls) Called by init_run: wfcinit : 8.77s CPU 5.19s WALL ( 1 calls) potinit : 0.33s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 261.57s CPU 188.61s WALL ( 19 calls) sum_band : 73.89s CPU 38.73s WALL ( 19 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.51s CPU 0.25s WALL ( 20 calls) newd : 7.89s CPU 4.23s WALL ( 20 calls) mix_rho : 0.42s CPU 0.21s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.21s WALL ( 507 calls) cegterg : 256.26s CPU 185.84s WALL ( 247 calls) Called by sum_band: sum_band:bec : 7.63s CPU 3.86s WALL ( 247 calls) addusdens : 1.78s CPU 1.10s WALL ( 19 calls) Called by *egterg: h_psi : 185.59s CPU 122.16s WALL ( 868 calls) s_psi : 11.10s CPU 8.13s WALL ( 868 calls) g_psi : 0.11s CPU 0.07s WALL ( 608 calls) cdiaghg : 49.29s CPU 45.56s WALL ( 855 calls) cegterg:over : 5.67s CPU 5.65s WALL ( 608 calls) cegterg:upda : 4.12s CPU 3.15s WALL ( 608 calls) cegterg:last : 1.48s CPU 1.45s WALL ( 247 calls) cdiaghg:chol : 1.74s CPU 1.60s WALL ( 855 calls) cdiaghg:inve : 1.39s CPU 1.33s WALL ( 855 calls) cdiaghg:para : 3.44s CPU 3.23s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 164.35s CPU 107.44s WALL ( 868 calls) h_psi:vnl : 20.98s CPU 14.56s WALL ( 868 calls) add_vuspsi : 11.09s CPU 7.59s WALL ( 868 calls) General routines calbec : 16.26s CPU 10.25s WALL ( 1115 calls) fft : 1.73s CPU 0.91s WALL ( 604 calls) ffts : 0.22s CPU 0.11s WALL ( 156 calls) fftw : 213.69s CPU 132.44s WALL ( 397156 calls) interpolate : 0.59s CPU 0.30s WALL ( 156 calls) Parallel routines fft_scatter : 163.86s CPU 104.59s WALL ( 397916 calls) PWSCF : 6m 2.64s CPU 4m 8.00s WALL This run was terminated on: 12:49:53 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=