Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 45 12 3455 2555 353 Max 56 46 14 3462 2574 360 Sum 4021 3283 871 248997 184555 25681 bravais-lattice index = 14 lattice parameter (alat) = 13.3243 a.u. unit-cell volume = 2491.9046 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 67.0000 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)= 13.324269 celldm(2)= 1.000000 celldm(3)= 1.216384 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.216384 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.822109 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for 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 K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2740363), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2740363), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2740363), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2740363), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.2740363), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 248997 G-vectors FFT dimensions: ( 80, 80, 96) Smooth grid: 184555 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 670, 136) NL pseudopotentials 1.80 Mb ( 335, 352) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3455) G-vector shells 0.01 Mb ( 1723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.56 Mb ( 670, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.46 Mb ( 352, 2, 136) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 113.95456, renormalised to 114.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 101.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 18.1 secs total energy = -663.52892373 Ry Harris-Foulkes estimate = -666.21970661 Ry estimated scf accuracy < 3.59966861 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.6 secs total energy = -663.10912298 Ry Harris-Foulkes estimate = -666.62764233 Ry estimated scf accuracy < 8.31715895 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.9 secs total energy = -664.91567505 Ry Harris-Foulkes estimate = -665.25658704 Ry estimated scf accuracy < 0.97860176 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -665.05002973 Ry Harris-Foulkes estimate = -665.05710322 Ry estimated scf accuracy < 0.01574761 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 5.3 total cpu time spent up to now is 58.8 secs total energy = -665.05415953 Ry Harris-Foulkes estimate = -665.05582363 Ry estimated scf accuracy < 0.00306717 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.0 total cpu time spent up to now is 67.6 secs total energy = -665.05496875 Ry Harris-Foulkes estimate = -665.05539759 Ry estimated scf accuracy < 0.00096345 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.7 secs total energy = -665.05514290 Ry Harris-Foulkes estimate = -665.05514393 Ry estimated scf accuracy < 0.00000697 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 85.1 secs total energy = -665.05514536 Ry Harris-Foulkes estimate = -665.05514541 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-10, avg # of iterations = 2.2 total cpu time spent up to now is 93.0 secs total energy = -665.05514546 Ry Harris-Foulkes estimate = -665.05514545 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23137 PWs) bands (ev): -47.8398 -47.8398 -26.9839 -26.9839 -26.9687 -26.9687 -19.8900 -19.8900 -19.7143 -19.7143 -19.7093 -19.7093 -15.6430 -15.6430 -15.6323 -15.6323 -15.5927 -15.5927 -15.5924 -15.5924 -15.5806 -15.5806 -15.5804 -15.5804 -10.7018 -10.7018 -10.6354 -10.6354 -10.4527 -10.4527 -10.4264 -10.4264 -10.3808 -10.3808 -10.3587 -10.3587 -5.2991 -5.2991 -5.0386 -5.0386 -5.0379 -5.0379 -3.4649 -3.4649 -3.4648 -3.4648 -3.4433 -3.4433 -2.7821 -2.7821 -2.4068 -2.4068 -2.3407 -2.3407 -2.3323 -2.3323 -2.2613 -2.2613 -2.1043 -2.1043 -2.0662 -2.0662 -1.9576 -1.9576 -1.9143 -1.9143 -1.9095 -1.9095 -1.8280 -1.8280 -1.8169 -1.8169 -1.6459 -1.6459 -1.4808 -1.4808 -1.3355 -1.3355 -1.3267 -1.3267 -1.2646 -1.2646 -1.1302 -1.1302 -1.0041 -1.0041 -0.9791 -0.9791 -0.9774 -0.9774 -0.8764 -0.8764 -0.8041 -0.8041 -0.7647 -0.7647 -0.6989 -0.6989 -0.6840 -0.6840 -0.6272 -0.6272 -0.5223 -0.5223 -0.4800 -0.4800 -0.4404 -0.4404 -0.3787 -0.3787 1.3811 1.3811 1.4179 1.4179 4.0875 4.0875 5.3752 5.3752 5.4416 5.4416 6.4378 6.4378 6.6833 6.6833 7.1013 7.1013 7.1286 7.1286 7.1595 7.1595 7.1795 7.1795 7.2787 7.2787 7.3579 7.3579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2740 ( 23064 PWs) bands (ev): -47.8398 -47.8398 -26.9839 -26.9839 -26.9687 -26.9687 -19.8899 -19.8899 -19.7143 -19.7143 -19.7092 -19.7092 -15.6416 -15.6416 -15.6337 -15.6337 -15.5897 -15.5897 -15.5894 -15.5894 -15.5836 -15.5836 -15.5834 -15.5834 -10.7017 -10.7017 -10.6355 -10.6355 -10.4526 -10.4526 -10.4263 -10.4263 -10.3809 -10.3809 -10.3588 -10.3588 -5.2496 -5.2496 -5.0577 -5.0577 -5.0567 -5.0567 -3.7729 -3.7729 -3.3500 -3.3500 -3.3490 -3.3490 -2.4721 -2.4721 -2.3772 -2.3772 -2.3072 -2.3072 -2.2716 -2.2716 -2.2518 -2.2518 -2.1926 -2.1926 -2.1897 -2.1897 -2.0261 -2.0261 -1.9497 -1.9497 -1.8177 -1.8177 -1.8117 -1.8117 -1.7820 -1.7820 -1.7707 -1.7707 -1.4820 -1.4820 -1.3890 -1.3890 -1.3793 -1.3793 -1.3213 -1.3213 -1.2541 -1.2541 -1.1201 -1.1201 -0.8695 -0.8695 -0.8603 -0.8603 -0.8406 -0.8406 -0.8089 -0.8089 -0.7564 -0.7564 -0.6665 -0.6665 -0.6604 -0.6604 -0.6145 -0.6145 -0.5545 -0.5545 -0.4576 -0.4576 -0.4388 -0.4388 -0.3424 -0.3424 1.3619 1.3619 1.4008 1.4008 4.1617 4.1617 5.3329 5.3329 5.3969 5.3969 6.3387 6.3387 6.8093 6.8093 7.0694 7.0694 7.1724 7.1724 7.1866 7.1866 7.2970 7.2970 7.3196 7.3196 7.5443 7.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 23066 PWs) bands (ev): -47.8398 -47.8398 -26.9820 -26.9820 -26.9706 -26.9706 -19.8899 -19.8899 -19.7143 -19.7143 -19.7093 -19.7093 -15.6372 -15.6372 -15.6225 -15.6225 -15.5988 -15.5988 -15.5982 -15.5982 -15.5841 -15.5841 -15.5809 -15.5809 -10.6942 -10.6942 -10.6452 -10.6452 -10.4435 -10.4435 -10.4236 -10.4236 -10.3840 -10.3840 -10.3648 -10.3648 -5.2553 -5.2553 -5.0658 -5.0658 -5.0437 -5.0437 -3.5505 -3.5505 -3.4712 -3.4712 -3.4269 -3.4269 -2.6485 -2.6485 -2.3845 -2.3845 -2.3440 -2.3440 -2.2895 -2.2895 -2.2665 -2.2665 -2.1377 -2.1377 -2.1042 -2.1042 -2.0321 -2.0321 -1.9961 -1.9961 -1.8464 -1.8464 -1.7899 -1.7899 -1.7300 -1.7300 -1.5794 -1.5794 -1.5403 -1.5403 -1.3953 -1.3953 -1.3583 -1.3583 -1.2480 -1.2480 -1.1486 -1.1486 -1.0719 -1.0719 -1.0125 -1.0125 -0.9473 -0.9473 -0.8208 -0.8208 -0.7728 -0.7728 -0.7317 -0.7317 -0.7099 -0.7099 -0.6549 -0.6549 -0.6124 -0.6124 -0.5311 -0.5311 -0.5073 -0.5073 -0.4555 -0.4555 -0.2354 -0.2354 0.9790 0.9790 1.3410 1.3410 4.4977 4.4977 5.3597 5.3597 5.6583 5.6583 6.4518 6.4518 6.5289 6.5289 6.9749 6.9749 7.0245 7.0245 7.2333 7.2333 7.2660 7.2660 7.4071 7.4071 7.5564 7.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2740 ( 23086 PWs) bands (ev): -47.8398 -47.8398 -26.9820 -26.9820 -26.9706 -26.9706 -19.8900 -19.8900 -19.7143 -19.7143 -19.7093 -19.7093 -15.6343 -15.6343 -15.6269 -15.6269 -15.5972 -15.5972 -15.5933 -15.5933 -15.5883 -15.5883 -15.5819 -15.5819 -10.6942 -10.6942 -10.6453 -10.6453 -10.4434 -10.4434 -10.4236 -10.4236 -10.3841 -10.3841 -10.3649 -10.3649 -5.2181 -5.2181 -5.0811 -5.0811 -5.0645 -5.0645 -3.6993 -3.6993 -3.4306 -3.4306 -3.3405 -3.3405 -2.4758 -2.4758 -2.4166 -2.4166 -2.3481 -2.3481 -2.2754 -2.2754 -2.2274 -2.2274 -2.1904 -2.1904 -2.1434 -2.1434 -2.0621 -2.0621 -1.9982 -1.9982 -1.7959 -1.7959 -1.7705 -1.7705 -1.7161 -1.7161 -1.6809 -1.6809 -1.5721 -1.5721 -1.4406 -1.4406 -1.3775 -1.3775 -1.3061 -1.3061 -1.1895 -1.1895 -1.0557 -1.0557 -0.9707 -0.9707 -0.8889 -0.8889 -0.8095 -0.8095 -0.7689 -0.7689 -0.7365 -0.7365 -0.6903 -0.6903 -0.6412 -0.6412 -0.6062 -0.6062 -0.5443 -0.5443 -0.4874 -0.4874 -0.4485 -0.4485 -0.2248 -0.2248 0.9561 0.9561 1.3185 1.3185 4.5874 4.5874 5.3534 5.3534 5.5736 5.5736 6.3285 6.3285 6.6141 6.6141 7.0911 7.0911 7.1408 7.1408 7.1834 7.1834 7.3248 7.3248 7.4644 7.4644 7.4940 7.4940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 23056 PWs) bands (ev): -47.8398 -47.8398 -26.9788 -26.9788 -26.9737 -26.9737 -19.8899 -19.8899 -19.7143 -19.7143 -19.7092 -19.7092 -15.6287 -15.6287 -15.6067 -15.6067 -15.6045 -15.6045 -15.6034 -15.6034 -15.5978 -15.5978 -15.5812 -15.5812 -10.6820 -10.6820 -10.6595 -10.6595 -10.4353 -10.4353 -10.4142 -10.4142 -10.3944 -10.3944 -10.3694 -10.3694 -5.1819 -5.1819 -5.1225 -5.1225 -5.0490 -5.0490 -3.6219 -3.6219 -3.4806 -3.4806 -3.4061 -3.4061 -2.4825 -2.4825 -2.3730 -2.3730 -2.3694 -2.3694 -2.2519 -2.2519 -2.2430 -2.2430 -2.1783 -2.1783 -2.1308 -2.1308 -2.1000 -2.1000 -2.0326 -2.0326 -1.8333 -1.8333 -1.7398 -1.7398 -1.7167 -1.7167 -1.6044 -1.6044 -1.5623 -1.5623 -1.4355 -1.4355 -1.3310 -1.3310 -1.1985 -1.1985 -1.1774 -1.1774 -1.1143 -1.1143 -1.0202 -1.0202 -0.9080 -0.9080 -0.8275 -0.8275 -0.7505 -0.7505 -0.7306 -0.7306 -0.7026 -0.7026 -0.6269 -0.6269 -0.5811 -0.5811 -0.5483 -0.5483 -0.5408 -0.5408 -0.4757 -0.4757 0.0396 0.0396 0.4846 0.4846 1.2828 1.2828 4.7704 4.7704 5.6791 5.6791 5.9211 5.9211 6.0448 6.0448 6.3345 6.3345 7.0061 7.0061 7.2006 7.2006 7.2526 7.2526 7.3151 7.3151 7.3917 7.3917 7.5101 7.5101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2740 ( 23094 PWs) bands (ev): -47.8398 -47.8398 -26.9788 -26.9788 -26.9738 -26.9738 -19.8900 -19.8900 -19.7143 -19.7143 -19.7093 -19.7093 -15.6274 -15.6274 -15.6104 -15.6104 -15.6030 -15.6030 -15.6001 -15.6001 -15.5997 -15.5997 -15.5818 -15.5818 -10.6819 -10.6819 -10.6595 -10.6595 -10.4352 -10.4352 -10.4142 -10.4142 -10.3944 -10.3944 -10.3695 -10.3695 -5.1657 -5.1657 -5.1225 -5.1225 -5.0746 -5.0746 -3.5779 -3.5779 -3.5224 -3.5224 -3.3625 -3.3625 -2.5173 -2.5173 -2.4596 -2.4596 -2.3631 -2.3631 -2.2620 -2.2620 -2.2108 -2.2108 -2.1469 -2.1469 -2.1177 -2.1177 -2.0998 -2.0998 -1.9815 -1.9815 -1.8265 -1.8265 -1.7428 -1.7428 -1.7152 -1.7152 -1.6230 -1.6230 -1.5854 -1.5854 -1.5083 -1.5083 -1.3315 -1.3315 -1.2344 -1.2344 -1.1577 -1.1577 -1.0565 -1.0565 -0.9947 -0.9947 -0.9231 -0.9231 -0.8041 -0.8041 -0.7428 -0.7428 -0.7228 -0.7228 -0.7115 -0.7115 -0.6301 -0.6301 -0.5783 -0.5783 -0.5418 -0.5418 -0.5241 -0.5241 -0.4706 -0.4706 0.0327 0.0327 0.4523 0.4523 1.2548 1.2548 4.8488 4.8488 5.7151 5.7151 5.9155 5.9155 6.0164 6.0164 6.2140 6.2140 7.1032 7.1032 7.1117 7.1117 7.2511 7.2511 7.3542 7.3542 7.5373 7.5373 7.6566 7.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 23087 PWs) bands (ev): -47.8398 -47.8398 -26.9788 -26.9788 -26.9738 -26.9738 -19.8900 -19.8900 -19.7143 -19.7143 -19.7093 -19.7093 -15.6296 -15.6296 -15.6077 -15.6077 -15.6054 -15.6054 -15.6034 -15.6034 -15.5882 -15.5882 -15.5880 -15.5880 -10.6819 -10.6819 -10.6596 -10.6596 -10.4353 -10.4353 -10.4146 -10.4146 -10.3940 -10.3940 -10.3695 -10.3695 -5.1893 -5.1893 -5.1080 -5.1080 -5.0558 -5.0558 -3.6329 -3.6329 -3.4518 -3.4518 -3.4228 -3.4228 -2.4947 -2.4947 -2.3769 -2.3769 -2.3367 -2.3367 -2.2887 -2.2887 -2.2383 -2.2383 -2.1723 -2.1723 -2.1158 -2.1158 -2.0694 -2.0694 -2.0428 -2.0428 -1.8300 -1.8300 -1.8061 -1.8061 -1.7439 -1.7439 -1.5867 -1.5867 -1.5101 -1.5101 -1.4530 -1.4530 -1.3070 -1.3070 -1.2126 -1.2126 -1.1633 -1.1633 -1.1203 -1.1203 -1.0043 -1.0043 -0.9408 -0.9408 -0.8084 -0.8084 -0.7749 -0.7749 -0.7087 -0.7087 -0.7006 -0.7006 -0.6449 -0.6449 -0.5942 -0.5942 -0.5384 -0.5384 -0.5277 -0.5277 -0.4731 -0.4731 0.0218 0.0218 0.5252 0.5252 1.2457 1.2457 4.9914 4.9914 5.3333 5.3333 5.8938 5.8938 6.0780 6.0780 6.4468 6.4468 7.0826 7.0826 7.1274 7.1274 7.2367 7.2367 7.2968 7.2968 7.3776 7.3776 7.4924 7.4924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2740 ( 23071 PWs) bands (ev): -47.8398 -47.8398 -26.9788 -26.9788 -26.9738 -26.9738 -19.8899 -19.8899 -19.7143 -19.7143 -19.7092 -19.7092 -15.6293 -15.6293 -15.6128 -15.6128 -15.6005 -15.6005 -15.5989 -15.5989 -15.5928 -15.5928 -15.5880 -15.5880 -10.6819 -10.6819 -10.6596 -10.6596 -10.4352 -10.4352 -10.4145 -10.4145 -10.3940 -10.3940 -10.3695 -10.3695 -5.1682 -5.1682 -5.1028 -5.1028 -5.0982 -5.0982 -3.5801 -3.5801 -3.4897 -3.4897 -3.3469 -3.3469 -2.6259 -2.6259 -2.4384 -2.4384 -2.3743 -2.3743 -2.2289 -2.2289 -2.2093 -2.2093 -2.1782 -2.1782 -2.1062 -2.1062 -2.0265 -2.0265 -1.9837 -1.9837 -1.8308 -1.8308 -1.8026 -1.8026 -1.7602 -1.7602 -1.5918 -1.5918 -1.5576 -1.5576 -1.4766 -1.4766 -1.3247 -1.3247 -1.2504 -1.2504 -1.1544 -1.1544 -1.0629 -1.0629 -0.9976 -0.9976 -0.9007 -0.9007 -0.7937 -0.7937 -0.7752 -0.7752 -0.7232 -0.7232 -0.7002 -0.7002 -0.6440 -0.6440 -0.5873 -0.5873 -0.5356 -0.5356 -0.5132 -0.5132 -0.4688 -0.4688 0.0139 0.0139 0.5072 0.5072 1.2102 1.2102 5.0561 5.0561 5.3274 5.3274 5.9000 5.9000 6.0296 6.0296 6.4431 6.4431 7.0546 7.0546 7.1520 7.1520 7.1985 7.1985 7.2398 7.2398 7.6075 7.6075 7.6317 7.6317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.2740 ( 23071 PWs) bands (ev): -47.8398 -47.8398 -26.9788 -26.9788 -26.9738 -26.9738 -19.8900 -19.8900 -19.7143 -19.7143 -19.7092 -19.7092 -15.6264 -15.6264 -15.6137 -15.6137 -15.6049 -15.6049 -15.6004 -15.6004 -15.5902 -15.5902 -15.5868 -15.5868 -10.6818 -10.6818 -10.6596 -10.6596 -10.4352 -10.4352 -10.4146 -10.4146 -10.3940 -10.3940 -10.3695 -10.3695 -5.1731 -5.1731 -5.1165 -5.1165 -5.0664 -5.0664 -3.6327 -3.6327 -3.4752 -3.4752 -3.3910 -3.3910 -2.4785 -2.4785 -2.4192 -2.4192 -2.3351 -2.3351 -2.2638 -2.2638 -2.2099 -2.2099 -2.1683 -2.1683 -2.1365 -2.1365 -2.0958 -2.0958 -2.0363 -2.0363 -1.8022 -1.8022 -1.7443 -1.7443 -1.7399 -1.7399 -1.6146 -1.6146 -1.5883 -1.5883 -1.5049 -1.5049 -1.3138 -1.3138 -1.2268 -1.2268 -1.1458 -1.1458 -1.0671 -1.0671 -0.9974 -0.9974 -0.9477 -0.9477 -0.7826 -0.7826 -0.7594 -0.7594 -0.7292 -0.7292 -0.7153 -0.7153 -0.6440 -0.6440 -0.5724 -0.5724 -0.5366 -0.5366 -0.5045 -0.5045 -0.4693 -0.4693 0.0080 0.0080 0.4933 0.4933 1.2218 1.2218 5.1260 5.1260 5.3686 5.3686 5.8795 5.8795 6.0214 6.0214 6.2432 6.2432 7.0963 7.0963 7.1783 7.1783 7.3118 7.3118 7.4202 7.4202 7.4898 7.4898 7.6477 7.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4759 ev ! total energy = -665.05514547 Ry Harris-Foulkes estimate = -665.05514547 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.96927053 Ry hartree contribution = 230.45728247 Ry xc contribution = -165.66556548 Ry ewald contribution = -374.87759193 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2NaAg3xCNx6.save init_run : 4.15s CPU 4.35s WALL ( 1 calls) electrons : 92.39s CPU 93.33s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.48s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 78.74s CPU 79.43s WALL ( 10 calls) sum_band : 11.91s CPU 12.00s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 1.54s CPU 1.60s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 189 calls) cegterg : 76.42s CPU 77.04s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.71s WALL ( 90 calls) addusdens : 1.20s CPU 1.21s WALL ( 10 calls) Called by *egterg: h_psi : 54.01s CPU 54.64s WALL ( 379 calls) s_psi : 4.32s CPU 4.29s WALL ( 379 calls) g_psi : 0.05s CPU 0.09s WALL ( 280 calls) cdiaghg : 11.32s CPU 11.34s WALL ( 370 calls) cegterg:over : 3.61s CPU 3.61s WALL ( 280 calls) cegterg:upda : 2.95s CPU 2.91s WALL ( 280 calls) cegterg:last : 1.02s CPU 1.05s WALL ( 90 calls) cdiaghg:chol : 0.59s CPU 0.56s WALL ( 370 calls) cdiaghg:inve : 0.39s CPU 0.42s WALL ( 370 calls) cdiaghg:para : 0.86s CPU 0.83s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 46.35s CPU 46.94s WALL ( 379 calls) h_psi:vnl : 7.48s CPU 7.51s WALL ( 379 calls) add_vuspsi : 3.72s CPU 3.69s WALL ( 379 calls) General routines calbec : 5.08s CPU 5.13s WALL ( 469 calls) fft : 0.30s CPU 0.31s WALL ( 325 calls) ffts : 0.05s CPU 0.06s WALL ( 84 calls) fftw : 51.88s CPU 52.41s WALL ( 163292 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 25.69s CPU 26.53s WALL ( 163701 calls) PWSCF : 1m43.76s CPU 1m48.47s WALL This run was terminated on: 4:29:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=