Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:13 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 37 20 5 3017 1260 179 Max 38 21 6 3028 1291 194 Sum 2681 1497 423 217415 91771 13511 bravais-lattice index = 14 lattice parameter (alat) = 7.7158 a.u. unit-cell volume = 2177.1469 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.715751 celldm(2)= 1.724957 celldm(3)= 2.747735 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.724957 0.000000 ) a(3) = ( 0.000000 0.000000 2.747735 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.579725 -0.000000 ) b(3) = ( 0.000000 0.000000 0.363936 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1213121), wk = 0.0444444 k( 3) = ( 0.0000000 0.1932415 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1932415 0.1213121), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1213121), wk = 0.0888889 k( 7) = ( 0.2000000 0.1932415 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1932415 0.1213121), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1213121), wk = 0.0888889 k( 11) = ( 0.4000000 0.1932415 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1932415 0.1213121), wk = 0.0888889 k( 13) = ( 0.0000000 0.1932415 -0.1213121), wk = 0.0444444 k( 14) = ( -0.2000000 0.1932415 -0.1213121), wk = 0.0888889 k( 15) = ( -0.4000000 0.1932415 -0.1213121), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 217415 G-vectors FFT dimensions: ( 45, 80, 125) Smooth grid: 91771 G-vectors FFT dimensions: ( 36, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 334, 124) NL pseudopotentials 0.98 Mb ( 167, 384) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3021) G-vector shells 0.01 Mb ( 1529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 334, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.45 Mb ( 384, 2, 124) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.99809, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.2 secs total energy = -551.12275364 Ry Harris-Foulkes estimate = -552.70174745 Ry estimated scf accuracy < 2.14426366 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.8 total cpu time spent up to now is 34.7 secs total energy = -551.23553044 Ry Harris-Foulkes estimate = -552.85739194 Ry estimated scf accuracy < 3.54509304 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.3 total cpu time spent up to now is 46.6 secs total energy = -551.98637468 Ry Harris-Foulkes estimate = -552.09961102 Ry estimated scf accuracy < 0.26618171 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.7 total cpu time spent up to now is 56.7 secs total energy = -552.03510324 Ry Harris-Foulkes estimate = -552.05175601 Ry estimated scf accuracy < 0.03405499 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 4.7 total cpu time spent up to now is 69.2 secs total energy = -552.04302652 Ry Harris-Foulkes estimate = -552.04423199 Ry estimated scf accuracy < 0.00268810 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 6.1 total cpu time spent up to now is 82.6 secs total energy = -552.04353536 Ry Harris-Foulkes estimate = -552.04379658 Ry estimated scf accuracy < 0.00046371 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 92.4 secs total energy = -552.04366856 Ry Harris-Foulkes estimate = -552.04368622 Ry estimated scf accuracy < 0.00003742 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 102.3 secs total energy = -552.04367715 Ry Harris-Foulkes estimate = -552.04367743 Ry estimated scf accuracy < 0.00000087 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 3.1 total cpu time spent up to now is 114.0 secs total energy = -552.04367726 Ry Harris-Foulkes estimate = -552.04367767 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 123.8 secs total energy = -552.04367748 Ry Harris-Foulkes estimate = -552.04367757 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.3 total cpu time spent up to now is 132.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11509 PWs) bands (ev): -15.2955 -15.2955 -15.2793 -15.2793 -15.1948 -15.1948 -15.1941 -15.1941 -10.4716 -10.4716 -10.3978 -10.3978 -10.2656 -10.2656 -10.2576 -10.2576 -4.2798 -4.2798 -4.2140 -4.2140 -4.1411 -4.1411 -3.9732 -3.9732 -2.9826 -2.9826 -2.8412 -2.8412 -2.7758 -2.7758 -2.7403 -2.7403 -2.1947 -2.1947 -1.8758 -1.8758 -1.5926 -1.5926 -1.5718 -1.5718 -1.4174 -1.4174 -1.3396 -1.3396 -1.1189 -1.1189 -1.0538 -1.0538 -0.5328 -0.5328 -0.3860 -0.3860 -0.3840 -0.3840 -0.2768 -0.2768 -0.2523 -0.2523 -0.1057 -0.1057 0.3243 0.3243 0.4845 0.4845 0.5943 0.5943 0.7477 0.7477 0.8267 0.8267 0.8273 0.8273 0.9836 0.9836 0.9856 0.9856 1.0363 1.0363 1.0778 1.0778 1.2974 1.2974 1.3135 1.3135 1.6179 1.6179 1.8038 1.8038 2.3687 2.3687 2.3966 2.3966 2.5763 2.5763 2.9311 2.9311 3.2373 3.2373 3.3670 3.3670 3.5890 3.5890 3.6545 3.6545 6.0271 6.0271 6.5808 6.5808 6.6949 6.6949 7.2896 7.2896 7.3879 7.3879 7.5781 7.5781 7.8122 7.8122 8.0249 8.0249 8.0384 8.0384 8.1083 8.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1213 ( 11458 PWs) bands (ev): -15.2916 -15.2916 -15.2835 -15.2835 -15.1944 -15.1944 -15.1941 -15.1941 -10.4543 -10.4543 -10.4177 -10.4177 -10.2625 -10.2625 -10.2583 -10.2583 -4.2441 -4.2441 -4.1747 -4.1747 -4.1607 -4.1607 -4.0415 -4.0415 -2.9337 -2.9337 -2.8626 -2.8626 -2.7882 -2.7882 -2.7723 -2.7723 -2.1069 -2.1069 -1.9543 -1.9543 -1.5578 -1.5578 -1.4768 -1.4768 -1.4325 -1.4325 -1.3244 -1.3244 -1.2668 -1.2668 -1.1454 -1.1454 -0.4614 -0.4614 -0.3930 -0.3930 -0.3183 -0.3183 -0.2205 -0.2205 -0.1015 -0.1015 -0.0432 -0.0432 0.1906 0.1906 0.3511 0.3511 0.6061 0.6061 0.6476 0.6476 0.8304 0.8304 0.8569 0.8569 0.9551 0.9551 1.0154 1.0154 1.0491 1.0491 1.0671 1.0671 1.2516 1.2516 1.3097 1.3097 1.6589 1.6589 1.7509 1.7509 2.3902 2.3902 2.4598 2.4598 2.6621 2.6621 3.1116 3.1116 3.1617 3.1617 3.3877 3.3877 3.4815 3.4815 3.5544 3.5544 6.1781 6.1781 6.5227 6.5227 6.6934 6.6934 6.9899 6.9899 7.5356 7.5356 7.5859 7.5859 7.7409 7.7409 7.9083 7.9083 8.1550 8.1550 8.2223 8.2225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1932-0.0000 ( 11501 PWs) bands (ev): -15.2829 -15.2829 -15.2738 -15.2738 -15.2036 -15.2036 -15.2029 -15.2029 -10.4258 -10.4258 -10.3616 -10.3616 -10.3260 -10.3260 -10.2885 -10.2885 -4.2601 -4.2601 -4.2337 -4.2337 -4.0654 -4.0654 -3.9898 -3.9898 -3.0333 -3.0333 -2.9615 -2.9615 -2.7506 -2.7506 -2.7389 -2.7389 -2.0543 -2.0543 -1.8412 -1.8412 -1.5995 -1.5995 -1.5896 -1.5896 -1.5276 -1.5276 -1.4278 -1.4278 -1.2842 -1.2842 -1.1759 -1.1759 -0.3896 -0.3896 -0.3473 -0.3473 -0.2455 -0.2455 -0.1930 -0.1930 -0.1795 -0.1795 -0.0205 -0.0205 0.4072 0.4072 0.5030 0.5030 0.6550 0.6550 0.7844 0.7844 0.8419 0.8419 0.8966 0.8966 0.9328 0.9328 0.9721 0.9721 1.1003 1.1003 1.1353 1.1353 1.3849 1.3849 1.4016 1.4016 1.6297 1.6297 1.8127 1.8127 2.2348 2.2348 2.4759 2.4759 2.5110 2.5110 2.7508 2.7508 2.7733 2.7733 3.1723 3.1723 3.4220 3.4220 3.5597 3.5597 6.3778 6.3778 6.7188 6.7188 7.0411 7.0411 7.1727 7.1727 7.2869 7.2869 7.6802 7.6802 7.7064 7.7064 8.0184 8.0184 8.0500 8.0500 8.0884 8.0884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1932 0.1213 ( 11484 PWs) bands (ev): -15.2805 -15.2805 -15.2760 -15.2760 -15.2035 -15.2035 -15.2031 -15.2031 -10.4119 -10.4119 -10.3813 -10.3813 -10.3131 -10.3131 -10.2958 -10.2958 -4.2272 -4.2272 -4.2004 -4.2004 -4.0977 -4.0977 -4.0469 -4.0469 -2.9681 -2.9681 -2.8973 -2.8973 -2.8198 -2.8198 -2.7808 -2.7808 -2.0086 -2.0086 -1.9048 -1.9048 -1.5544 -1.5544 -1.5225 -1.5225 -1.4931 -1.4931 -1.4444 -1.4444 -1.3776 -1.3776 -1.3048 -1.3048 -0.3038 -0.3038 -0.2400 -0.2400 -0.2049 -0.2049 -0.1317 -0.1317 -0.0661 -0.0661 -0.0429 -0.0429 0.2565 0.2565 0.3323 0.3323 0.6814 0.6814 0.7488 0.7488 0.8189 0.8189 0.8560 0.8560 0.9716 0.9716 1.0122 1.0122 1.0711 1.0711 1.1039 1.1039 1.3829 1.3829 1.3998 1.3998 1.6889 1.6889 1.7762 1.7762 2.2463 2.2463 2.3760 2.3760 2.7449 2.7449 2.8945 2.8945 2.9800 2.9800 3.0924 3.0924 3.2205 3.2205 3.3825 3.3825 6.5018 6.5018 6.7055 6.7055 7.0883 7.0883 7.1171 7.1171 7.2709 7.2709 7.4782 7.4782 7.7624 7.7624 7.8859 7.8859 8.1984 8.1984 8.2667 8.2667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 11515 PWs) bands (ev): -15.2862 -15.2862 -15.2731 -15.2731 -15.1880 -15.1880 -15.1874 -15.1874 -10.4210 -10.4210 -10.3551 -10.3551 -10.2475 -10.2475 -10.2454 -10.2454 -4.2473 -4.2473 -4.1689 -4.1689 -4.1323 -4.1323 -3.9738 -3.9738 -2.9310 -2.9310 -2.8167 -2.8167 -2.7590 -2.7590 -2.7185 -2.7185 -2.1539 -2.1539 -1.8891 -1.8891 -1.7252 -1.7252 -1.6568 -1.6568 -1.5369 -1.5369 -1.3420 -1.3420 -1.2707 -1.2707 -1.1072 -1.1072 -0.5254 -0.5254 -0.3830 -0.3830 -0.3386 -0.3386 -0.2035 -0.2035 -0.0914 -0.0914 -0.0291 -0.0291 0.2933 0.2933 0.4712 0.4712 0.6465 0.6465 0.7177 0.7177 0.8029 0.8029 0.8352 0.8352 0.9688 0.9688 1.0027 1.0027 1.0195 1.0195 1.0613 1.0613 1.3407 1.3407 1.3532 1.3532 1.6427 1.6427 1.7432 1.7432 1.8699 1.8699 2.2816 2.2816 2.3802 2.3802 2.5860 2.5860 2.9355 2.9355 3.1758 3.1758 3.2636 3.2636 3.4626 3.4626 6.4395 6.4395 6.9772 6.9772 7.1647 7.1647 7.3825 7.3825 7.5078 7.5078 7.6920 7.6920 7.7342 7.7342 7.7538 7.7538 8.1862 8.1862 8.2401 8.2401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1213 ( 11506 PWs) bands (ev): -15.2830 -15.2830 -15.2765 -15.2765 -15.1878 -15.1878 -15.1875 -15.1875 -10.4059 -10.4059 -10.3733 -10.3733 -10.2460 -10.2460 -10.2439 -10.2439 -4.2175 -4.2175 -4.1600 -4.1600 -4.1251 -4.1251 -4.0282 -4.0282 -2.8937 -2.8937 -2.8360 -2.8360 -2.7633 -2.7633 -2.7441 -2.7441 -2.0827 -2.0827 -1.9576 -1.9576 -1.6818 -1.6818 -1.5933 -1.5933 -1.5759 -1.5759 -1.3941 -1.3941 -1.2917 -1.2917 -1.1788 -1.1788 -0.4082 -0.4082 -0.3458 -0.3458 -0.2695 -0.2695 -0.1462 -0.1462 -0.0932 -0.0932 0.0410 0.0410 0.1651 0.1651 0.3537 0.3537 0.5882 0.5882 0.6665 0.6665 0.7862 0.7862 0.8681 0.8681 0.9294 0.9294 0.9737 0.9737 1.0220 1.0220 1.0777 1.0777 1.2983 1.2983 1.3586 1.3586 1.6961 1.6961 1.7968 1.7968 1.9885 1.9885 2.1888 2.1888 2.5476 2.5476 2.6877 2.6877 2.8723 2.8723 2.9716 2.9716 3.3198 3.3198 3.4234 3.4234 6.5907 6.5907 6.9617 6.9617 7.0433 7.0433 7.2117 7.2117 7.6401 7.6401 7.7662 7.7662 7.8106 7.8106 7.9340 7.9341 8.0069 8.0069 8.1226 8.1226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1932-0.0000 ( 11461 PWs) bands (ev): -15.2744 -15.2744 -15.2671 -15.2671 -15.1966 -15.1966 -15.1961 -15.1961 -10.3832 -10.3832 -10.3256 -10.3256 -10.3005 -10.3005 -10.2667 -10.2667 -4.2255 -4.2255 -4.1940 -4.1940 -4.0593 -4.0593 -3.9885 -3.9885 -2.9730 -2.9730 -2.9129 -2.9129 -2.7450 -2.7450 -2.7316 -2.7316 -2.0704 -2.0704 -1.8972 -1.8972 -1.6904 -1.6904 -1.6518 -1.6518 -1.5148 -1.5148 -1.4477 -1.4477 -1.4266 -1.4266 -1.3316 -1.3316 -0.4344 -0.4344 -0.3619 -0.3619 -0.1526 -0.1526 -0.0949 -0.0949 -0.0074 -0.0074 0.0467 0.0467 0.3775 0.3775 0.4811 0.4811 0.6865 0.6865 0.7834 0.7834 0.8245 0.8245 0.8531 0.8531 0.9469 0.9469 1.0056 1.0056 1.0857 1.0857 1.1221 1.1221 1.4034 1.4034 1.4691 1.4691 1.6664 1.6664 1.7877 1.7877 1.8633 1.8633 2.1283 2.1283 2.3487 2.3487 2.5273 2.5273 2.6340 2.6340 2.7715 2.7715 3.2754 3.2754 3.4344 3.4344 6.7333 6.7333 6.9449 6.9449 7.1924 7.1924 7.4496 7.4496 7.4643 7.4643 7.6587 7.6587 7.6950 7.6950 7.9701 7.9701 8.0862 8.0862 8.1998 8.1999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1932 0.1213 ( 11465 PWs) bands (ev): -15.2725 -15.2725 -15.2689 -15.2689 -15.1966 -15.1966 -15.1963 -15.1963 -10.3713 -10.3713 -10.3444 -10.3444 -10.2877 -10.2877 -10.2727 -10.2727 -4.1982 -4.1982 -4.1715 -4.1715 -4.0795 -4.0795 -4.0335 -4.0335 -2.9198 -2.9198 -2.8636 -2.8636 -2.7989 -2.7989 -2.7688 -2.7688 -2.0228 -2.0228 -1.9333 -1.9333 -1.6574 -1.6574 -1.6249 -1.6249 -1.5398 -1.5398 -1.5058 -1.5058 -1.4231 -1.4231 -1.4008 -1.4008 -0.2854 -0.2854 -0.2074 -0.2074 -0.1454 -0.1454 -0.0730 -0.0730 -0.0106 -0.0106 0.0434 0.0434 0.2312 0.2312 0.3071 0.3071 0.6938 0.6938 0.7522 0.7522 0.8066 0.8066 0.8618 0.8618 0.9380 0.9380 1.0022 1.0022 1.0611 1.0611 1.1081 1.1081 1.4084 1.4084 1.4555 1.4555 1.7392 1.7392 1.8098 1.8098 1.9669 1.9669 2.1369 2.1369 2.3908 2.3908 2.5628 2.5628 2.6857 2.6857 2.8096 2.8096 3.1577 3.1577 3.3076 3.3076 6.8454 6.8454 6.9916 6.9916 7.2238 7.2238 7.2915 7.2915 7.4942 7.4942 7.7057 7.7057 7.7910 7.7910 7.8851 7.8851 7.9963 7.9963 8.0784 8.0784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 11426 PWs) bands (ev): -15.2695 -15.2695 -15.2646 -15.2646 -15.1769 -15.1769 -15.1767 -15.1767 -10.3164 -10.3164 -10.2711 -10.2711 -10.2486 -10.2486 -10.2286 -10.2286 -4.1808 -4.1808 -4.1348 -4.1348 -4.0732 -4.0732 -3.9986 -3.9986 -2.8284 -2.8284 -2.7851 -2.7851 -2.7284 -2.7284 -2.7038 -2.7038 -2.0591 -2.0591 -1.9631 -1.9631 -1.9034 -1.9034 -1.8519 -1.8519 -1.6975 -1.6975 -1.5460 -1.5460 -1.2706 -1.2706 -1.2106 -1.2106 -0.4690 -0.4690 -0.3550 -0.3550 -0.3232 -0.3232 -0.1114 -0.1114 0.0885 0.0885 0.2543 0.2543 0.2976 0.2976 0.4725 0.4725 0.6270 0.6270 0.6835 0.6835 0.7953 0.7953 0.8916 0.8916 0.9254 0.9254 0.9480 0.9480 1.0556 1.0556 1.1136 1.1136 1.3124 1.3124 1.4422 1.4422 1.5895 1.5895 1.6379 1.6379 1.7629 1.7629 1.8363 1.8363 1.9376 1.9376 2.1858 2.1858 2.5498 2.5498 2.6931 2.6931 3.0594 3.0594 3.1341 3.1341 6.8137 6.8137 7.0439 7.0439 7.3368 7.3368 7.4884 7.4884 7.5289 7.5289 7.5639 7.5639 7.5882 7.5882 7.9299 7.9299 8.0373 8.0373 8.1333 8.1333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1213 ( 11478 PWs) bands (ev): -15.2683 -15.2683 -15.2658 -15.2658 -15.1768 -15.1768 -15.1767 -15.1767 -10.3079 -10.3079 -10.2871 -10.2871 -10.2390 -10.2390 -10.2307 -10.2307 -4.1686 -4.1686 -4.1456 -4.1456 -4.0563 -4.0563 -4.0190 -4.0190 -2.8172 -2.8172 -2.7956 -2.7956 -2.7239 -2.7239 -2.7128 -2.7128 -2.0282 -2.0282 -1.9810 -1.9810 -1.8733 -1.8733 -1.8478 -1.8478 -1.6769 -1.6769 -1.6029 -1.6029 -1.2991 -1.2991 -1.2687 -1.2687 -0.3364 -0.3364 -0.2941 -0.2941 -0.2056 -0.2056 -0.0758 -0.0758 0.0417 0.0417 0.1481 0.1481 0.2550 0.2550 0.3175 0.3175 0.6134 0.6134 0.6916 0.6916 0.7454 0.7454 0.8372 0.8372 0.9226 0.9226 0.9907 0.9907 1.0983 1.0983 1.1521 1.1521 1.3186 1.3186 1.3585 1.3585 1.6197 1.6197 1.6874 1.6874 1.8591 1.8591 1.8968 1.8968 1.9767 1.9767 2.1179 2.1179 2.5794 2.5794 2.6769 2.6769 3.0237 3.0237 3.0920 3.0920 6.9187 6.9187 7.0693 7.0693 7.3043 7.3043 7.3434 7.3434 7.4227 7.4227 7.5218 7.5218 7.7509 7.7509 7.8812 7.8812 8.0703 8.0703 8.1709 8.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1932-0.0000 ( 11454 PWs) bands (ev): -15.2598 -15.2598 -15.2570 -15.2570 -15.1853 -15.1853 -15.1851 -15.1851 -10.3017 -10.3017 -10.2686 -10.2686 -10.2596 -10.2596 -10.2377 -10.2377 -4.1552 -4.1552 -4.1276 -4.1276 -4.0501 -4.0501 -4.0081 -4.0081 -2.8510 -2.8510 -2.8178 -2.8178 -2.7662 -2.7662 -2.7536 -2.7536 -2.0673 -2.0673 -2.0126 -2.0126 -1.8009 -1.8009 -1.7773 -1.7773 -1.6812 -1.6812 -1.6061 -1.6061 -1.4578 -1.4578 -1.4309 -1.4309 -0.3760 -0.3760 -0.3035 -0.3035 -0.1909 -0.1909 -0.0383 -0.0383 0.1857 0.1857 0.2968 0.2968 0.4110 0.4110 0.5189 0.5189 0.6967 0.6967 0.7385 0.7385 0.8018 0.8018 0.8893 0.8893 0.9359 0.9359 0.9950 0.9950 1.0839 1.0839 1.1602 1.1602 1.2557 1.2557 1.3754 1.3754 1.6072 1.6072 1.6936 1.6936 1.7800 1.7800 1.9097 1.9097 1.9546 1.9546 2.0929 2.0929 2.3932 2.3932 2.4474 2.4474 3.1353 3.1353 3.1958 3.1958 7.0193 7.0193 7.1503 7.1503 7.1927 7.1927 7.2444 7.2444 7.3330 7.3330 7.4828 7.4828 7.7968 7.7968 7.8953 7.8953 7.9619 7.9619 8.1018 8.1018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1932 0.1213 ( 11456 PWs) bands (ev): -15.2591 -15.2591 -15.2577 -15.2577 -15.1853 -15.1853 -15.1851 -15.1851 -10.2958 -10.2958 -10.2814 -10.2814 -10.2495 -10.2495 -10.2407 -10.2407 -4.1454 -4.1454 -4.1301 -4.1301 -4.0461 -4.0461 -4.0237 -4.0237 -2.8283 -2.8283 -2.7988 -2.7988 -2.7827 -2.7827 -2.7644 -2.7644 -2.0478 -2.0478 -2.0055 -2.0055 -1.7981 -1.7981 -1.7760 -1.7760 -1.7221 -1.7221 -1.6623 -1.6623 -1.4670 -1.4670 -1.4159 -1.4159 -0.2305 -0.2305 -0.1714 -0.1714 -0.1087 -0.1087 0.0289 0.0289 0.0926 0.0926 0.1613 0.1613 0.2252 0.2252 0.3069 0.3069 0.7010 0.7010 0.7736 0.7736 0.8241 0.8241 0.8750 0.8750 0.9776 0.9776 1.0163 1.0163 1.1208 1.1208 1.1764 1.1764 1.3182 1.3182 1.4352 1.4352 1.6294 1.6294 1.6870 1.6870 1.7975 1.7975 1.8899 1.8899 1.9316 1.9316 2.0328 2.0328 2.4361 2.4361 2.5594 2.5594 3.0652 3.0652 3.1311 3.1311 7.0544 7.0544 7.1152 7.1152 7.1963 7.1963 7.2799 7.2799 7.4342 7.4342 7.5814 7.5814 7.6570 7.6570 7.7688 7.7688 7.8669 7.8669 7.9359 7.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1932-0.1213 ( 11484 PWs) bands (ev): -15.2805 -15.2805 -15.2760 -15.2760 -15.2035 -15.2035 -15.2031 -15.2031 -10.4119 -10.4119 -10.3813 -10.3813 -10.3131 -10.3131 -10.2958 -10.2958 -4.2272 -4.2272 -4.2004 -4.2004 -4.0977 -4.0977 -4.0469 -4.0469 -2.9681 -2.9681 -2.8972 -2.8972 -2.8198 -2.8198 -2.7808 -2.7808 -2.0086 -2.0086 -1.9048 -1.9048 -1.5544 -1.5544 -1.5225 -1.5225 -1.4931 -1.4931 -1.4444 -1.4444 -1.3776 -1.3776 -1.3048 -1.3048 -0.3038 -0.3038 -0.2400 -0.2400 -0.2049 -0.2049 -0.1317 -0.1317 -0.0661 -0.0661 -0.0429 -0.0429 0.2565 0.2565 0.3323 0.3323 0.6814 0.6814 0.7488 0.7488 0.8189 0.8189 0.8560 0.8560 0.9716 0.9716 1.0122 1.0122 1.0711 1.0711 1.1039 1.1039 1.3829 1.3829 1.3998 1.3998 1.6889 1.6889 1.7762 1.7762 2.2463 2.2463 2.3760 2.3760 2.7449 2.7449 2.8945 2.8945 2.9800 2.9800 3.0924 3.0924 3.2205 3.2205 3.3825 3.3825 6.5018 6.5018 6.7055 6.7055 7.0883 7.0883 7.1171 7.1171 7.2708 7.2708 7.4782 7.4782 7.7624 7.7624 7.8860 7.8860 8.1984 8.1984 8.2667 8.2667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000 0.1932-0.1213 ( 11465 PWs) bands (ev): -15.2725 -15.2725 -15.2689 -15.2689 -15.1965 -15.1965 -15.1963 -15.1963 -10.3713 -10.3713 -10.3444 -10.3444 -10.2877 -10.2877 -10.2727 -10.2727 -4.1982 -4.1982 -4.1715 -4.1715 -4.0795 -4.0795 -4.0335 -4.0335 -2.9198 -2.9198 -2.8636 -2.8636 -2.7989 -2.7989 -2.7688 -2.7688 -2.0228 -2.0228 -1.9333 -1.9333 -1.6574 -1.6574 -1.6249 -1.6249 -1.5398 -1.5398 -1.5058 -1.5058 -1.4231 -1.4231 -1.4008 -1.4008 -0.2854 -0.2854 -0.2074 -0.2074 -0.1454 -0.1454 -0.0730 -0.0730 -0.0106 -0.0106 0.0434 0.0434 0.2312 0.2312 0.3071 0.3071 0.6938 0.6938 0.7522 0.7522 0.8066 0.8066 0.8618 0.8618 0.9380 0.9380 1.0022 1.0022 1.0611 1.0611 1.1081 1.1081 1.4084 1.4084 1.4555 1.4555 1.7392 1.7392 1.8098 1.8098 1.9669 1.9669 2.1369 2.1369 2.3908 2.3908 2.5628 2.5628 2.6857 2.6857 2.8096 2.8096 3.1577 3.1577 3.3076 3.3076 6.8455 6.8455 6.9916 6.9916 7.2238 7.2238 7.2915 7.2915 7.4942 7.4942 7.7057 7.7057 7.7910 7.7910 7.8851 7.8851 7.9963 7.9963 8.0783 8.0783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1932-0.1213 ( 11456 PWs) bands (ev): -15.2591 -15.2591 -15.2577 -15.2577 -15.1853 -15.1853 -15.1851 -15.1851 -10.2958 -10.2958 -10.2814 -10.2814 -10.2495 -10.2495 -10.2407 -10.2407 -4.1454 -4.1454 -4.1301 -4.1301 -4.0461 -4.0461 -4.0237 -4.0237 -2.8283 -2.8283 -2.7988 -2.7988 -2.7827 -2.7827 -2.7644 -2.7644 -2.0478 -2.0478 -2.0055 -2.0055 -1.7981 -1.7981 -1.7760 -1.7760 -1.7221 -1.7221 -1.6623 -1.6623 -1.4670 -1.4670 -1.4158 -1.4158 -0.2305 -0.2305 -0.1714 -0.1714 -0.1087 -0.1087 0.0289 0.0289 0.0926 0.0926 0.1613 0.1613 0.2252 0.2252 0.3069 0.3069 0.7010 0.7010 0.7736 0.7736 0.8241 0.8241 0.8750 0.8750 0.9776 0.9776 1.0163 1.0163 1.1208 1.1208 1.1764 1.1764 1.3182 1.3182 1.4352 1.4352 1.6293 1.6293 1.6870 1.6870 1.7975 1.7975 1.8899 1.8899 1.9316 1.9316 2.0328 2.0328 2.4361 2.4361 2.5594 2.5594 3.0652 3.0652 3.1311 3.1311 7.0544 7.0544 7.1152 7.1152 7.1963 7.1963 7.2799 7.2799 7.4342 7.4342 7.5814 7.5814 7.6570 7.6570 7.7688 7.7688 7.8669 7.8669 7.9359 7.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3418 ev ! total energy = -552.04367753 Ry Harris-Foulkes estimate = -552.04367753 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.26122511 Ry hartree contribution = 175.24128291 Ry xc contribution = -150.70847452 Ry ewald contribution = -349.31526081 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AgCSN.save init_run : 4.28s CPU 4.43s WALL ( 1 calls) electrons : 121.47s CPU 122.68s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 3.79s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 105.85s CPU 106.77s WALL ( 11 calls) sum_band : 13.71s CPU 13.89s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 1.78s CPU 1.82s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 345 calls) cegterg : 103.18s CPU 103.95s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.79s WALL ( 165 calls) addusdens : 1.08s CPU 1.09s WALL ( 11 calls) Called by *egterg: h_psi : 58.99s CPU 59.74s WALL ( 737 calls) s_psi : 12.38s CPU 12.34s WALL ( 737 calls) g_psi : 0.08s CPU 0.07s WALL ( 557 calls) cdiaghg : 25.05s CPU 25.07s WALL ( 722 calls) cegterg:over : 4.07s CPU 4.04s WALL ( 557 calls) cegterg:upda : 2.55s CPU 2.56s WALL ( 557 calls) cegterg:last : 1.01s CPU 0.99s WALL ( 165 calls) cdiaghg:chol : 1.04s CPU 1.01s WALL ( 722 calls) cdiaghg:inve : 0.74s CPU 0.76s WALL ( 722 calls) cdiaghg:para : 1.61s CPU 1.69s WALL ( 1444 calls) Called by h_psi: h_psi:vloc : 48.37s CPU 49.02s WALL ( 737 calls) h_psi:vnl : 10.51s CPU 10.58s WALL ( 737 calls) add_vuspsi : 5.34s CPU 5.40s WALL ( 737 calls) General routines calbec : 6.94s CPU 6.98s WALL ( 902 calls) fft : 0.23s CPU 0.26s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 54.88s CPU 55.65s WALL ( 273492 calls) interpolate : 0.09s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 37.53s CPU 38.01s WALL ( 273940 calls) PWSCF : 2m13.55s CPU 2m19.15s WALL This run was terminated on: 5:50:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=