Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 16:37:19 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 57 16 2294 1715 259 Max 70 58 17 2299 1734 263 Sum 2515 2065 583 82675 62079 9377 bravais-lattice index = 14 lattice parameter (alat) = 10.5870 a.u. unit-cell volume = 839.0841 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 67.0000 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)= 10.587014 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 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. # 2 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 Na 9.00 22.98980 Na( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 82675 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 446, 74) NL pseudopotentials 0.56 Mb ( 223, 164) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2299) G-vector shells 0.00 Mb ( 528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 446, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.37 Mb ( 164, 2, 74) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 61.98583, renormalised to 62.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 5.7 total cpu time spent up to now is 16.4 secs total energy = -531.89761182 Ry Harris-Foulkes estimate = -531.91468927 Ry estimated scf accuracy < 0.03208618 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 2.9 total cpu time spent up to now is 21.3 secs total energy = -531.90280154 Ry Harris-Foulkes estimate = -531.90348717 Ry estimated scf accuracy < 0.00160696 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 3.6 total cpu time spent up to now is 27.2 secs total energy = -531.90305851 Ry Harris-Foulkes estimate = -531.90326887 Ry estimated scf accuracy < 0.00035226 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs total energy = -531.90316179 Ry Harris-Foulkes estimate = -531.90322391 Ry estimated scf accuracy < 0.00014885 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 2.1 total cpu time spent up to now is 37.5 secs total energy = -531.90319096 Ry Harris-Foulkes estimate = -531.90319131 Ry estimated scf accuracy < 0.00000167 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.2 total cpu time spent up to now is 42.6 secs total energy = -531.90319140 Ry Harris-Foulkes estimate = -531.90319137 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 48.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -44.1366 -44.1366 -44.1323 -44.1323 -16.1999 -16.1999 -16.1765 -16.1765 -16.0221 -16.0221 -16.0221 -16.0221 -15.9981 -15.9981 -15.9981 -15.9981 1.0361 1.0361 2.2659 2.2659 2.2659 2.2659 2.2693 2.2693 2.4401 2.4401 2.6597 2.6597 2.6597 2.6597 2.8930 2.8930 2.8931 2.8931 3.1997 3.1997 4.1892 4.1892 4.1893 4.1893 4.3497 4.3497 4.3498 4.3498 4.4378 4.4378 4.4658 4.4658 4.6241 4.6241 4.6242 4.6242 5.3292 5.3292 5.4628 5.4628 5.4629 5.4629 8.6716 8.6716 9.3419 9.3419 9.3419 9.3419 9.3638 9.3638 11.4919 11.4919 11.4919 11.4919 11.8096 11.8096 11.8708 11.8708 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7751 PWs) bands (ev): -44.1362 -44.1362 -44.1326 -44.1326 -16.1984 -16.1984 -16.1784 -16.1784 -16.0229 -16.0229 -16.0195 -16.0195 -16.0000 -16.0000 -15.9970 -15.9970 1.2474 1.2474 2.3171 2.3171 2.3806 2.3806 2.3937 2.3937 2.6607 2.6607 2.7325 2.7325 2.7444 2.7444 2.9445 2.9445 2.9907 2.9907 3.2813 3.2813 4.0782 4.0782 4.1469 4.1469 4.1877 4.1877 4.3199 4.3199 4.3233 4.3233 4.4116 4.4116 4.5325 4.5325 4.5825 4.5825 5.0097 5.0097 5.1168 5.1168 5.4243 5.4243 7.2935 7.2935 8.9209 8.9209 9.4770 9.4770 9.4978 9.4978 10.9668 10.9668 10.9787 10.9787 12.3926 12.3926 12.4241 12.4241 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 0.0000 0.0000 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 0.4899 ( 7771 PWs) bands (ev): -44.1356 -44.1356 -44.1332 -44.1332 -16.1953 -16.1953 -16.1826 -16.1826 -16.0242 -16.0242 -16.0140 -16.0140 -16.0051 -16.0051 -15.9957 -15.9957 1.6198 1.6198 2.5015 2.5015 2.5282 2.5282 2.5651 2.5651 2.8419 2.8419 3.0242 3.0242 3.0738 3.0738 3.2666 3.2666 3.4578 3.4578 3.5606 3.5606 3.7437 3.7437 3.8152 3.8152 3.9159 3.9159 4.0899 4.0899 4.1717 4.1717 4.3574 4.3574 4.3885 4.3885 4.4225 4.4225 4.5047 4.5047 4.6922 4.6922 5.1949 5.1949 5.4166 5.4166 8.8142 8.8142 9.6967 9.6967 9.7769 9.7769 10.2808 10.2808 10.3542 10.3542 12.9556 12.9556 13.8040 13.8042 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 0.0000 0.0000 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 0.2309-0.0816 ( 7751 PWs) bands (ev): -44.1362 -44.1362 -44.1326 -44.1326 -16.1984 -16.1984 -16.1784 -16.1784 -16.0229 -16.0229 -16.0195 -16.0195 -16.0000 -16.0000 -15.9970 -15.9970 1.2474 1.2474 2.3170 2.3170 2.3806 2.3806 2.3937 2.3937 2.6607 2.6607 2.7325 2.7325 2.7444 2.7444 2.9445 2.9445 2.9908 2.9908 3.2814 3.2814 4.0783 4.0783 4.1470 4.1470 4.1876 4.1876 4.3198 4.3198 4.3235 4.3235 4.4116 4.4116 4.5324 4.5324 4.5824 4.5824 5.0097 5.0097 5.1168 5.1168 5.4241 5.4241 7.2935 7.2935 8.9208 8.9208 9.4770 9.4770 9.4978 9.4978 10.9668 10.9668 10.9787 10.9787 12.3926 12.3926 12.4241 12.4241 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 0.0000 0.0000 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 0.2309 0.1633 ( 7767 PWs) bands (ev): -44.1361 -44.1361 -44.1327 -44.1327 -16.1979 -16.1979 -16.1792 -16.1792 -16.0213 -16.0213 -16.0210 -16.0210 -15.9989 -15.9989 -15.9984 -15.9984 1.3304 1.3304 2.3236 2.3236 2.4416 2.4416 2.4438 2.4438 2.6618 2.6618 2.7760 2.7760 2.8256 2.8256 2.9416 2.9416 3.0132 3.0132 3.3009 3.3009 4.0950 4.0950 4.1001 4.1001 4.1495 4.1495 4.2193 4.2193 4.3558 4.3558 4.3831 4.3831 4.5299 4.5299 4.5473 4.5473 5.0036 5.0036 5.1154 5.1154 5.1496 5.1496 7.5801 7.5801 8.8076 8.8076 8.8128 8.8128 8.9720 8.9720 10.0935 10.0935 12.1761 12.1761 13.1074 13.1074 13.2247 13.2247 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 0.0000 0.0000 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 0.2309 0.4082 ( 7781 PWs) bands (ev): -44.1356 -44.1356 -44.1333 -44.1333 -16.1951 -16.1951 -16.1829 -16.1829 -16.0233 -16.0233 -16.0160 -16.0160 -16.0032 -16.0032 -15.9966 -15.9966 1.7133 1.7133 2.4379 2.4379 2.5960 2.5960 2.6447 2.6447 2.8389 2.8389 2.9459 2.9459 3.0281 3.0281 3.1773 3.1773 3.3708 3.3708 3.5234 3.5234 3.7214 3.7214 3.8724 3.8724 3.9850 3.9850 4.1090 4.1090 4.2066 4.2066 4.3480 4.3480 4.3821 4.3821 4.4641 4.4641 4.4956 4.4956 4.6418 4.6418 5.1170 5.1170 6.1514 6.1514 7.7048 7.7048 8.7434 8.7434 9.2361 9.2361 10.7672 10.7672 12.0521 12.0521 12.8290 12.8290 14.1001 14.1001 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 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 0.2309-0.5715 ( 7764 PWs) bands (ev): -44.1352 -44.1352 -44.1336 -44.1336 -16.1935 -16.1935 -16.1849 -16.1849 -16.0243 -16.0243 -16.0111 -16.0111 -16.0077 -16.0077 -15.9956 -15.9956 1.8751 1.8751 2.5629 2.5629 2.6507 2.6507 2.7394 2.7394 2.9494 2.9494 3.0597 3.0597 3.1482 3.1482 3.2424 3.2424 3.4175 3.4175 3.5264 3.5264 3.6981 3.6981 3.7945 3.7945 3.8730 3.8730 4.0401 4.0401 4.1360 4.1360 4.3097 4.3097 4.3533 4.3533 4.4015 4.4015 4.4660 4.4660 4.6240 4.6240 5.1370 5.1370 5.2043 5.2043 7.2353 7.2353 9.0648 9.0648 9.2435 9.2435 11.5112 11.5112 12.0624 12.0624 13.3237 13.3237 13.5756 13.5756 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 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 0.2309-0.3266 ( 7766 PWs) bands (ev): -44.1358 -44.1358 -44.1330 -44.1330 -16.1963 -16.1963 -16.1814 -16.1814 -16.0237 -16.0237 -16.0163 -16.0163 -16.0029 -16.0029 -15.9963 -15.9963 1.5494 1.5494 2.3932 2.3932 2.5075 2.5075 2.6095 2.6095 2.7842 2.7842 2.8885 2.8885 2.9565 2.9565 3.0057 3.0057 3.2291 3.2291 3.4654 3.4654 3.8512 3.8512 3.9105 3.9105 4.0784 4.0784 4.1766 4.1766 4.3095 4.3095 4.3546 4.3546 4.3900 4.3900 4.4572 4.4572 4.5743 4.5743 4.9518 4.9518 5.2224 5.2224 6.6390 6.6390 7.3673 7.3673 9.4825 9.4825 9.7988 9.7988 10.7100 10.7100 11.7971 11.7971 12.2855 12.2855 12.8547 12.8547 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 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 0.4619-0.1633 ( 7771 PWs) bands (ev): -44.1356 -44.1356 -44.1332 -44.1332 -16.1953 -16.1953 -16.1826 -16.1826 -16.0242 -16.0242 -16.0140 -16.0140 -16.0051 -16.0051 -15.9957 -15.9957 1.6197 1.6197 2.5014 2.5014 2.5281 2.5281 2.5650 2.5650 2.8418 2.8418 3.0242 3.0242 3.0740 3.0740 3.2669 3.2669 3.4578 3.4578 3.5606 3.5606 3.7439 3.7439 3.8154 3.8154 3.9161 3.9161 4.0899 4.0899 4.1717 4.1717 4.3573 4.3573 4.3884 4.3884 4.4225 4.4225 4.5046 4.5046 4.6921 4.6921 5.1949 5.1949 5.4164 5.4164 8.8142 8.8142 9.6967 9.6967 9.7769 9.7769 10.2808 10.2808 10.3542 10.3542 12.9556 12.9556 13.8041 13.8041 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 0.0000 0.0000 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 0.4619 0.0816 ( 7781 PWs) bands (ev): -44.1356 -44.1356 -44.1333 -44.1333 -16.1951 -16.1951 -16.1829 -16.1829 -16.0233 -16.0233 -16.0160 -16.0160 -16.0032 -16.0032 -15.9966 -15.9966 1.7132 1.7132 2.4378 2.4378 2.5959 2.5959 2.6446 2.6446 2.8389 2.8389 2.9458 2.9458 3.0281 3.0281 3.1775 3.1775 3.3708 3.3708 3.5235 3.5235 3.7216 3.7216 3.8725 3.8725 3.9851 3.9851 4.1089 4.1089 4.2066 4.2066 4.3479 4.3479 4.3821 4.3821 4.4640 4.4640 4.4956 4.4956 4.6417 4.6417 5.1169 5.1169 6.1514 6.1514 7.7048 7.7048 8.7434 8.7434 9.2361 9.2361 10.7672 10.7672 12.0521 12.0521 12.8290 12.8290 14.1001 14.1001 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 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 0.4619 0.3266 ( 7788 PWs) bands (ev): -44.1351 -44.1351 -44.1338 -44.1338 -16.1928 -16.1928 -16.1858 -16.1858 -16.0199 -16.0199 -16.0196 -16.0196 -15.9999 -15.9999 -15.9994 -15.9994 2.0339 2.0339 2.3989 2.3989 2.7230 2.7230 2.8282 2.8282 2.8668 2.8668 3.0864 3.0864 3.1902 3.1902 3.2434 3.2434 3.4523 3.4523 3.5793 3.5793 3.6262 3.6262 3.8353 3.8353 3.9556 3.9556 4.0628 4.0628 4.1655 4.1655 4.3043 4.3043 4.3522 4.3522 4.3883 4.3883 4.4070 4.4070 4.5222 4.5222 4.6396 4.6396 5.6393 5.6393 8.3694 8.3694 8.3729 8.3729 8.6268 8.6268 8.8957 8.8957 13.9273 13.9273 15.2212 15.2212 15.5526 15.5698 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 0.5320 0.5320 0.4676 0.4676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 7776 PWs) bands (ev): -44.1346 -44.1346 -44.1342 -44.1342 -16.1905 -16.1905 -16.1882 -16.1882 -16.0232 -16.0232 -16.0142 -16.0142 -16.0047 -16.0047 -15.9966 -15.9966 2.2361 2.2361 2.5393 2.5393 2.7202 2.7202 2.8247 2.8247 2.9724 2.9724 3.0712 3.0712 3.1732 3.1732 3.2338 3.2338 3.4444 3.4444 3.5284 3.5284 3.7140 3.7140 3.7693 3.7693 3.9180 3.9180 3.9689 3.9689 4.0901 4.0901 4.2372 4.2372 4.3321 4.3321 4.3487 4.3487 4.5240 4.5240 4.6583 4.6583 4.9498 4.9498 5.0379 5.0379 6.8079 6.8079 8.4891 8.4891 8.8032 8.8032 10.6852 10.6852 13.6582 13.6582 13.9527 13.9527 14.4568 14.4568 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7764 PWs) bands (ev): -44.1352 -44.1352 -44.1336 -44.1336 -16.1935 -16.1935 -16.1849 -16.1849 -16.0243 -16.0243 -16.0111 -16.0111 -16.0077 -16.0077 -15.9956 -15.9956 1.8751 1.8751 2.5629 2.5629 2.6507 2.6507 2.7393 2.7393 2.9493 2.9493 3.0598 3.0598 3.1483 3.1483 3.2426 3.2426 3.4176 3.4176 3.5264 3.5264 3.6983 3.6983 3.7946 3.7946 3.8731 3.8731 4.0400 4.0400 4.1360 4.1360 4.3096 4.3096 4.3533 4.3533 4.4014 4.4014 4.4660 4.4660 4.6240 4.6240 5.1369 5.1369 5.2042 5.2042 7.2352 7.2352 9.0648 9.0648 9.2435 9.2435 11.5112 11.5112 12.0624 12.0624 13.3237 13.3237 13.5756 13.5756 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 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 0.3464-0.2449 ( 7781 PWs) bands (ev): -44.1356 -44.1356 -44.1333 -44.1333 -16.1951 -16.1951 -16.1829 -16.1829 -16.0233 -16.0233 -16.0160 -16.0160 -16.0032 -16.0032 -15.9966 -15.9966 1.7132 1.7132 2.4379 2.4379 2.5959 2.5959 2.6447 2.6447 2.8389 2.8389 2.9459 2.9459 3.0281 3.0281 3.1775 3.1775 3.3708 3.3708 3.5234 3.5234 3.7215 3.7215 3.8725 3.8725 3.9850 3.9850 4.1089 4.1089 4.2066 4.2066 4.3480 4.3480 4.3820 4.3820 4.4640 4.4640 4.4956 4.4956 4.6417 4.6417 5.1169 5.1169 6.1514 6.1514 7.7048 7.7048 8.7434 8.7434 9.2361 9.2361 10.7672 10.7672 12.0521 12.0521 12.8290 12.8290 14.1001 14.1001 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 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 0.3464 0.0000 ( 7766 PWs) bands (ev): -44.1358 -44.1358 -44.1330 -44.1330 -16.1963 -16.1963 -16.1814 -16.1814 -16.0237 -16.0237 -16.0163 -16.0163 -16.0029 -16.0029 -15.9963 -15.9963 1.5494 1.5494 2.3931 2.3931 2.5074 2.5074 2.6095 2.6095 2.7842 2.7842 2.8884 2.8884 2.9565 2.9565 3.0057 3.0057 3.2291 3.2291 3.4655 3.4655 3.8514 3.8514 3.9106 3.9106 4.0784 4.0784 4.1765 4.1765 4.3095 4.3095 4.3546 4.3546 4.3901 4.3901 4.4572 4.4572 4.5742 4.5742 4.9517 4.9517 5.2223 5.2223 6.6390 6.6390 7.3673 7.3673 9.4825 9.4825 9.7988 9.7988 10.7100 10.7100 11.7972 11.7972 12.2854 12.2854 12.8548 12.8548 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 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 0.3464-0.7348 ( 7751 PWs) bands (ev): -44.1349 -44.1349 -44.1339 -44.1339 -16.1921 -16.1921 -16.1864 -16.1864 -16.0239 -16.0239 -16.0122 -16.0122 -16.0065 -16.0065 -15.9959 -15.9959 2.1151 2.1151 2.5296 2.5296 2.6766 2.6766 2.8638 2.8638 2.9473 2.9473 3.0260 3.0260 3.1183 3.1183 3.2067 3.2067 3.4119 3.4119 3.6121 3.6121 3.6798 3.6798 3.7437 3.7437 3.8820 3.8820 3.9787 3.9787 4.1595 4.1595 4.2897 4.2897 4.3086 4.3086 4.3964 4.3964 4.4665 4.4665 4.6912 4.6912 4.7732 4.7732 5.7021 5.7021 6.8407 6.8407 7.5593 7.5593 10.6063 10.6063 10.8876 10.8876 11.9058 11.9058 13.4441 13.4441 14.6344 14.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7764 PWs) bands (ev): -44.1352 -44.1352 -44.1336 -44.1336 -16.1935 -16.1935 -16.1849 -16.1849 -16.0243 -16.0243 -16.0111 -16.0111 -16.0077 -16.0077 -15.9956 -15.9956 1.8751 1.8751 2.5628 2.5628 2.6507 2.6507 2.7394 2.7394 2.9493 2.9493 3.0598 3.0598 3.1483 3.1483 3.2426 3.2426 3.4176 3.4176 3.5264 3.5264 3.6983 3.6983 3.7946 3.7946 3.8731 3.8731 4.0401 4.0401 4.1360 4.1360 4.3097 4.3097 4.3533 4.3533 4.4015 4.4015 4.4659 4.4659 4.6239 4.6239 5.1369 5.1369 5.2043 5.2043 7.2353 7.2353 9.0648 9.0648 9.2435 9.2435 11.5112 11.5112 12.0624 12.0624 13.3237 13.3237 13.5756 13.5756 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 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 = 0.2000-0.5774 0.5715 ( 7751 PWs) bands (ev): -44.1349 -44.1349 -44.1339 -44.1339 -16.1921 -16.1921 -16.1864 -16.1864 -16.0239 -16.0239 -16.0122 -16.0122 -16.0065 -16.0065 -15.9959 -15.9959 2.1150 2.1150 2.5296 2.5296 2.6765 2.6765 2.8638 2.8638 2.9473 2.9473 3.0260 3.0260 3.1183 3.1183 3.2068 3.2068 3.4119 3.4119 3.6121 3.6121 3.6798 3.6798 3.7437 3.7437 3.8820 3.8820 3.9787 3.9787 4.1595 4.1595 4.2897 4.2897 4.3085 4.3085 4.3963 4.3963 4.4665 4.4665 4.6911 4.6911 4.7732 4.7732 5.7020 5.7020 6.8407 6.8407 7.5593 7.5593 10.6063 10.6063 10.8876 10.8876 11.9058 11.9058 13.4441 13.4441 14.6344 14.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 7776 PWs) bands (ev): -44.1346 -44.1346 -44.1342 -44.1342 -16.1905 -16.1905 -16.1882 -16.1882 -16.0232 -16.0232 -16.0142 -16.0142 -16.0047 -16.0047 -15.9966 -15.9966 2.2359 2.2359 2.5394 2.5394 2.7201 2.7201 2.8246 2.8246 2.9724 2.9724 3.0713 3.0713 3.1731 3.1731 3.2338 3.2338 3.4444 3.4444 3.5284 3.5284 3.7139 3.7139 3.7693 3.7693 3.9181 3.9181 3.9690 3.9690 4.0901 4.0901 4.2372 4.2372 4.3320 4.3320 4.3488 4.3488 4.5239 4.5239 4.6582 4.6582 4.9498 4.9498 5.0379 5.0379 6.8079 6.8079 8.4891 8.4891 8.8032 8.8032 10.6853 10.6853 13.6582 13.6582 13.9527 13.9527 14.4568 14.4568 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3712 ev ! total energy = -531.90319141 Ry Harris-Foulkes estimate = -531.90319141 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.43000174 Ry hartree contribution = 156.64206614 Ry xc contribution = -118.90578860 Ry ewald contribution = -351.20933420 Ry smearing contrib. (-TS) = -0.00013301 Ry convergence has been achieved in 7 iterations Writing output data file NaAg2.save init_run : 1.91s CPU 2.01s WALL ( 1 calls) electrons : 44.28s CPU 44.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.74s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.95s CPU 38.43s WALL ( 8 calls) sum_band : 5.78s CPU 5.83s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.49s CPU 0.51s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 323 calls) cegterg : 36.49s CPU 36.88s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.71s WALL ( 152 calls) addusdens : 0.26s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 26.01s CPU 26.27s WALL ( 701 calls) s_psi : 1.22s CPU 1.23s WALL ( 701 calls) g_psi : 0.06s CPU 0.05s WALL ( 530 calls) cdiaghg : 6.72s CPU 6.85s WALL ( 663 calls) cegterg:over : 1.38s CPU 1.36s WALL ( 530 calls) cegterg:upda : 1.16s CPU 1.16s WALL ( 530 calls) cegterg:last : 0.37s CPU 0.38s WALL ( 152 calls) cdiaghg:chol : 0.39s CPU 0.41s WALL ( 663 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 663 calls) cdiaghg:para : 0.47s CPU 0.49s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 23.23s CPU 23.49s WALL ( 701 calls) h_psi:vnl : 2.70s CPU 2.69s WALL ( 701 calls) add_vuspsi : 1.42s CPU 1.40s WALL ( 701 calls) General routines calbec : 1.68s CPU 1.72s WALL ( 853 calls) fft : 0.07s CPU 0.09s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 25.61s CPU 25.97s WALL ( 151480 calls) interpolate : 0.04s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 8.44s CPU 8.54s WALL ( 151786 calls) PWSCF : 49.13s CPU 50.74s WALL This run was terminated on: 16:38: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=