Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:13:30 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 26 7 1390 1286 191 Max 29 27 8 1395 1305 202 Sum 1015 955 271 50097 46603 6981 bravais-lattice index = 14 lattice parameter (alat) = 8.7173 a.u. unit-cell volume = 1106.3405 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 193.0000 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)= 8.717306 celldm(2)= 1.000000 celldm(3)= 1.928463 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 1.928463 ) 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 0.518548 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 ) ( -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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1728492), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1728492), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1728492), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1728492), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1728492), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1728492), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1728492), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1728492), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1728492), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1728492), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1728492), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1728492), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 50097 G-vectors FFT dimensions: ( 40, 40, 75) Smooth grid: 46603 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 342, 62) NL pseudopotentials 0.43 Mb ( 171, 166) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1392) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 342, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 166, 2, 62) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 51.96467, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.4 total cpu time spent up to now is 11.5 secs total energy = -335.40345172 Ry Harris-Foulkes estimate = -335.46393111 Ry estimated scf accuracy < 0.10632198 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 3.8 total cpu time spent up to now is 15.4 secs total energy = -335.42003364 Ry Harris-Foulkes estimate = -335.46865896 Ry estimated scf accuracy < 0.09032572 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.7 total cpu time spent up to now is 18.6 secs total energy = -335.44102098 Ry Harris-Foulkes estimate = -335.44357127 Ry estimated scf accuracy < 0.00526836 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 3.9 total cpu time spent up to now is 22.4 secs total energy = -335.44265184 Ry Harris-Foulkes estimate = -335.44330093 Ry estimated scf accuracy < 0.00178922 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-06, avg # of iterations = 3.0 total cpu time spent up to now is 25.8 secs total energy = -335.44291656 Ry Harris-Foulkes estimate = -335.44292497 Ry estimated scf accuracy < 0.00002175 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 29.9 secs total energy = -335.44292788 Ry Harris-Foulkes estimate = -335.44293338 Ry estimated scf accuracy < 0.00001834 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 2.9 total cpu time spent up to now is 32.9 secs total energy = -335.44293056 Ry Harris-Foulkes estimate = -335.44293142 Ry estimated scf accuracy < 0.00000251 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.8 total cpu time spent up to now is 35.8 secs total energy = -335.44293083 Ry Harris-Foulkes estimate = -335.44293091 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 3.8 total cpu time spent up to now is 39.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5881 PWs) bands (ev): -18.6473 -18.6473 -18.6280 -18.6280 -5.4009 -5.4009 -5.2433 -5.2433 -3.7079 -3.7079 -3.2319 -3.2319 -3.2035 -3.2035 -3.1551 -3.1551 -1.5284 -1.5284 -0.6860 -0.6860 3.5270 3.5270 3.6860 3.6860 3.8637 3.8637 4.0321 4.0321 4.0865 4.0865 4.2646 4.2646 4.5275 4.5275 4.6042 4.6042 4.6959 4.6959 4.8842 4.8842 5.9226 5.9226 8.3058 8.3058 8.5899 8.5899 8.6244 8.6244 9.3261 9.3261 9.3462 9.3462 9.4448 9.4448 10.1094 10.1094 10.2204 10.2204 11.1201 11.1201 11.1629 11.1629 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 0.9946 0.9946 0.9766 0.9766 0.0289 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1728 ( 5808 PWs) bands (ev): -18.6425 -18.6425 -18.6329 -18.6329 -5.3577 -5.3577 -5.2787 -5.2787 -3.6238 -3.6238 -3.3957 -3.3957 -3.1915 -3.1915 -3.1673 -3.1673 -1.2816 -1.2816 -0.8704 -0.8704 3.5668 3.5668 3.6461 3.6461 3.9054 3.9054 3.9890 3.9890 4.1221 4.1221 4.2083 4.2083 4.5677 4.5677 4.6408 4.6408 4.6516 4.6516 4.7584 4.7584 6.4309 6.4309 7.4693 7.4693 8.7365 8.7365 8.7803 8.7803 9.0940 9.0940 9.1693 9.1693 9.8052 9.8052 10.0601 10.0601 10.8475 10.8475 11.4224 11.4224 11.4819 11.4819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5873 PWs) bands (ev): -18.6431 -18.6431 -18.6243 -18.6243 -5.3978 -5.3978 -5.2680 -5.2680 -3.6837 -3.6837 -3.3129 -3.3129 -3.2280 -3.2280 -3.1997 -3.1997 -1.3516 -1.3516 -0.7644 -0.7644 3.6195 3.6195 3.6876 3.6876 3.9509 3.9509 4.0301 4.0301 4.1332 4.1332 4.2361 4.2361 4.5425 4.5425 4.6090 4.6090 4.6623 4.6623 4.8719 4.8719 6.3066 6.3066 7.6180 7.6180 7.8991 7.8991 8.1626 8.1626 8.4967 8.4967 8.7337 8.7337 10.1460 10.1460 10.3351 10.3351 11.0869 11.0869 11.3351 11.3351 11.8784 11.8784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1728 ( 5850 PWs) bands (ev): -18.6384 -18.6384 -18.6290 -18.6290 -5.3618 -5.3618 -5.2968 -5.2968 -3.6077 -3.6077 -3.4155 -3.4155 -3.2416 -3.2416 -3.2154 -3.2154 -1.1776 -1.1776 -0.8891 -0.8891 3.6360 3.6360 3.6700 3.6700 3.9683 3.9683 4.0100 4.0100 4.1478 4.1478 4.1992 4.1992 4.5530 4.5530 4.5960 4.5960 4.6896 4.6896 4.7953 4.7953 6.6709 6.6709 7.3331 7.3331 7.8619 7.8619 8.1496 8.1496 8.5573 8.5573 8.6769 8.6769 10.3982 10.3982 10.6565 10.6565 10.9559 10.9559 11.2883 11.2883 11.7761 11.7761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5826 PWs) bands (ev): -18.6335 -18.6335 -18.6159 -18.6159 -5.3974 -5.3974 -5.3249 -5.3249 -3.6244 -3.6244 -3.4849 -3.4849 -3.2890 -3.2890 -3.2336 -3.2336 -1.0656 -1.0656 -0.8658 -0.8658 3.7289 3.7289 3.8355 3.8355 4.0395 4.0395 4.1044 4.1044 4.2126 4.2126 4.2978 4.2978 4.5213 4.5213 4.6026 4.6026 4.7148 4.7148 4.8656 4.8656 6.1941 6.1941 6.8091 6.8091 7.1159 7.1159 7.7523 7.7523 7.9628 7.9628 8.2528 8.2528 9.9590 9.9590 10.5045 10.5045 10.9402 10.9402 12.2675 12.2675 12.6623 12.6623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1728 ( 5836 PWs) bands (ev): -18.6291 -18.6291 -18.6203 -18.6203 -5.3762 -5.3762 -5.3400 -5.3400 -3.5753 -3.5753 -3.4963 -3.4963 -3.3052 -3.3052 -3.2857 -3.2857 -1.0014 -1.0014 -0.9023 -0.9023 3.7572 3.7572 3.8115 3.8115 4.0549 4.0549 4.0879 4.0879 4.2242 4.2242 4.2662 4.2662 4.5348 4.5348 4.5741 4.5741 4.7583 4.7583 4.8318 4.8318 6.2809 6.2809 6.5258 6.5258 7.5249 7.5249 7.8529 7.8529 7.9254 7.9254 8.1271 8.1271 10.1190 10.1190 10.2895 10.2895 11.0378 11.0378 11.6397 11.6397 12.3155 12.3156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5814 PWs) bands (ev): -18.6259 -18.6259 -18.6092 -18.6092 -5.4041 -5.4041 -5.3714 -5.3714 -3.6184 -3.6184 -3.5507 -3.5507 -3.3385 -3.3385 -3.2368 -3.2368 -1.1226 -1.1226 -0.6784 -0.6784 3.8956 3.8956 3.9734 3.9734 4.1046 4.1046 4.1151 4.1151 4.2926 4.2926 4.4834 4.4834 4.5309 4.5309 4.6289 4.6289 4.7200 4.7200 4.8750 4.8750 5.2739 5.2739 6.0934 6.0934 7.1459 7.1459 7.6089 7.6089 7.9697 7.9697 8.1643 8.1643 9.6610 9.6610 9.8102 9.8102 11.7340 11.7340 12.6390 12.6391 12.7117 12.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1728 ( 5831 PWs) bands (ev): -18.6217 -18.6217 -18.6133 -18.6133 -5.3930 -5.3930 -5.3767 -5.3767 -3.5888 -3.5888 -3.5496 -3.5496 -3.3440 -3.3440 -3.2886 -3.2886 -1.0067 -1.0067 -0.7854 -0.7854 3.9338 3.9338 3.9728 3.9728 4.1034 4.1034 4.1086 4.1086 4.3410 4.3410 4.4378 4.4378 4.5506 4.5506 4.5990 4.5990 4.7723 4.7723 4.8488 4.8488 5.4118 5.4118 5.8076 5.8076 7.3326 7.3326 7.7383 7.7383 7.8477 7.8477 8.1072 8.1072 9.8140 9.8140 9.9015 9.9015 11.4208 11.4208 11.5415 11.5415 13.2268 13.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5841 PWs) bands (ev): -18.6362 -18.6362 -18.6182 -18.6182 -5.3965 -5.3965 -5.3084 -5.3084 -3.6393 -3.6393 -3.4377 -3.4377 -3.2682 -3.2682 -3.2412 -3.2412 -1.1007 -1.1007 -0.8762 -0.8762 3.6889 3.6889 3.7808 3.7808 4.0518 4.0518 4.0706 4.0706 4.1975 4.1975 4.2540 4.2540 4.5590 4.5590 4.5707 4.5707 4.6973 4.6973 4.8678 4.8678 6.8008 6.8008 6.8260 6.8260 6.8905 6.8905 7.9841 7.9841 8.0288 8.0288 8.1066 8.1066 10.4882 10.4882 10.7590 10.7590 10.9755 10.9755 11.3180 11.3180 12.3879 12.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1728 ( 5837 PWs) bands (ev): -18.6317 -18.6317 -18.6227 -18.6227 -5.3713 -5.3713 -5.3272 -5.3272 -3.5807 -3.5807 -3.4652 -3.4652 -3.2899 -3.2899 -3.2847 -3.2847 -1.0276 -1.0276 -0.9159 -0.9159 3.7127 3.7127 3.7643 3.7643 4.0455 4.0455 4.0580 4.0580 4.2055 4.2055 4.2361 4.2361 4.5479 4.5479 4.5596 4.5596 4.7422 4.7422 4.8267 4.8267 6.7276 6.7276 6.7674 6.7674 7.2362 7.2362 7.7060 7.7060 8.1706 8.1706 8.2491 8.2491 10.3985 10.3985 10.8608 10.8608 11.0196 11.0196 11.2234 11.2234 11.5704 11.5704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5811 PWs) bands (ev): -18.6276 -18.6276 -18.6107 -18.6107 -5.4012 -5.4012 -5.3584 -5.3584 -3.5918 -3.5918 -3.5436 -3.5436 -3.3432 -3.3432 -3.2618 -3.2618 -1.0195 -1.0195 -0.8007 -0.8007 3.7937 3.7937 3.9415 3.9415 4.0846 4.0846 4.1604 4.1604 4.2853 4.2853 4.4272 4.4272 4.5235 4.5235 4.6044 4.6044 4.7429 4.7429 4.8831 4.8831 5.7127 5.7127 6.1118 6.1118 7.3927 7.3927 7.4629 7.4629 7.6088 7.6088 7.9452 7.9452 10.2196 10.2196 10.5059 10.5059 11.4688 11.4688 11.8499 11.8499 12.1454 12.1454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1728 ( 5826 PWs) bands (ev): -18.6234 -18.6234 -18.6149 -18.6149 -5.3881 -5.3881 -5.3659 -5.3659 -3.5634 -3.5634 -3.5282 -3.5282 -3.3573 -3.3573 -3.3148 -3.3148 -0.9606 -0.9606 -0.8445 -0.8445 3.8361 3.8361 3.9202 3.9202 4.0807 4.0807 4.1469 4.1469 4.3006 4.3006 4.4135 4.4135 4.5220 4.5220 4.5792 4.5792 4.7931 4.7931 4.8627 4.8627 5.8099 5.8099 6.0173 6.0173 7.2803 7.2803 7.3318 7.3318 7.9335 7.9335 8.0400 8.0400 10.0908 10.0908 10.2918 10.2918 11.4484 11.4484 11.6839 11.6839 12.4438 12.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5814 PWs) bands (ev): -18.6237 -18.6237 -18.6073 -18.6073 -5.4056 -5.4056 -5.3802 -5.3802 -3.6181 -3.6181 -3.5376 -3.5376 -3.3684 -3.3684 -3.2713 -3.2713 -1.0669 -1.0669 -0.6874 -0.6874 3.9275 3.9275 4.0045 4.0045 4.0421 4.0421 4.2581 4.2581 4.3352 4.3352 4.5115 4.5115 4.5500 4.5500 4.6133 4.6133 4.7472 4.7472 4.9494 4.9494 5.1897 5.1897 5.7878 5.7878 7.1420 7.1420 7.1975 7.1975 7.7235 7.7235 8.2091 8.2091 9.8967 9.8967 10.3670 10.3670 11.7839 11.7839 11.9529 11.9529 12.8059 12.8061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1728 ( 5814 PWs) bands (ev): -18.6196 -18.6196 -18.6114 -18.6114 -5.3976 -5.3976 -5.3830 -5.3830 -3.5881 -3.5881 -3.5325 -3.5325 -3.3769 -3.3769 -3.3206 -3.3206 -0.9710 -0.9710 -0.7758 -0.7758 3.9462 3.9462 3.9920 3.9920 4.0434 4.0434 4.2569 4.2569 4.3644 4.3644 4.4802 4.4802 4.5498 4.5498 4.6025 4.6025 4.7881 4.7881 4.9413 4.9413 5.3364 5.3364 5.6488 5.6488 7.1225 7.1225 7.1274 7.1274 7.9187 7.9187 8.1431 8.1431 9.9544 9.9544 10.1596 10.1596 11.7815 11.7815 11.8434 11.8434 12.8382 12.8382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5825 PWs) bands (ev): -18.6228 -18.6228 -18.6064 -18.6064 -5.4054 -5.4054 -5.3816 -5.3816 -3.6031 -3.6031 -3.5211 -3.5211 -3.4014 -3.4014 -3.3085 -3.3085 -0.9418 -0.9418 -0.7851 -0.7851 3.9231 3.9231 3.9650 3.9650 4.0589 4.0589 4.3386 4.3386 4.3760 4.3760 4.4948 4.4948 4.5042 4.5042 4.5962 4.5962 4.8299 4.8299 5.0043 5.0043 5.4987 5.4987 5.6054 5.6054 6.3440 6.3440 7.3088 7.3088 7.9298 7.9298 8.0088 8.0088 10.3808 10.3808 11.0371 11.0371 11.3907 11.3907 11.4786 11.4786 12.4786 12.4786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1728 ( 5826 PWs) bands (ev): -18.6187 -18.6187 -18.6105 -18.6105 -5.3991 -5.3991 -5.3831 -5.3831 -3.5733 -3.5733 -3.4972 -3.4972 -3.4219 -3.4219 -3.3600 -3.3600 -0.9102 -0.9102 -0.8063 -0.8063 3.9240 3.9240 3.9485 3.9485 4.0567 4.0567 4.3228 4.3228 4.3927 4.3927 4.4596 4.4596 4.5425 4.5425 4.5833 4.5833 4.8346 4.8346 5.0250 5.0250 5.5518 5.5518 5.6066 5.6066 6.5308 6.5308 7.0074 7.0074 8.0085 8.0085 8.0634 8.0634 10.1956 10.1956 10.3824 10.3824 11.8284 11.8284 12.3065 12.3065 12.7653 12.7654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1728 ( 5850 PWs) bands (ev): -18.6384 -18.6384 -18.6290 -18.6290 -5.3618 -5.3618 -5.2968 -5.2968 -3.6077 -3.6077 -3.4155 -3.4155 -3.2416 -3.2416 -3.2154 -3.2154 -1.1776 -1.1776 -0.8891 -0.8891 3.6360 3.6360 3.6700 3.6700 3.9683 3.9683 4.0100 4.0100 4.1478 4.1478 4.1992 4.1992 4.5530 4.5530 4.5960 4.5960 4.6896 4.6896 4.7953 4.7953 6.6709 6.6709 7.3331 7.3331 7.8619 7.8619 8.1496 8.1496 8.5573 8.5573 8.6769 8.6769 10.3982 10.3982 10.6565 10.6565 10.9559 10.9559 11.2883 11.2883 11.7761 11.7761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1728 ( 5836 PWs) bands (ev): -18.6291 -18.6291 -18.6203 -18.6203 -5.3762 -5.3762 -5.3400 -5.3400 -3.5753 -3.5753 -3.4963 -3.4963 -3.3053 -3.3053 -3.2856 -3.2856 -1.0014 -1.0014 -0.9023 -0.9023 3.7572 3.7572 3.8115 3.8115 4.0549 4.0549 4.0879 4.0879 4.2242 4.2242 4.2662 4.2662 4.5348 4.5348 4.5741 4.5741 4.7583 4.7583 4.8318 4.8318 6.2809 6.2809 6.5258 6.5258 7.5249 7.5249 7.8529 7.8529 7.9254 7.9254 8.1271 8.1271 10.1189 10.1189 10.2895 10.2895 11.0378 11.0378 11.6397 11.6397 12.3156 12.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1728 ( 5831 PWs) bands (ev): -18.6217 -18.6217 -18.6133 -18.6133 -5.3930 -5.3930 -5.3767 -5.3767 -3.5888 -3.5888 -3.5496 -3.5496 -3.3440 -3.3440 -3.2886 -3.2886 -1.0067 -1.0067 -0.7854 -0.7854 3.9338 3.9338 3.9728 3.9728 4.1034 4.1034 4.1086 4.1086 4.3410 4.3410 4.4378 4.4378 4.5506 4.5506 4.5990 4.5990 4.7723 4.7723 4.8488 4.8488 5.4118 5.4118 5.8076 5.8076 7.3326 7.3326 7.7383 7.7383 7.8477 7.8477 8.1072 8.1072 9.8140 9.8140 9.9015 9.9015 11.4208 11.4208 11.5415 11.5415 13.2267 13.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1728 ( 5826 PWs) bands (ev): -18.6234 -18.6234 -18.6149 -18.6149 -5.3881 -5.3881 -5.3659 -5.3659 -3.5635 -3.5635 -3.5282 -3.5282 -3.3573 -3.3573 -3.3148 -3.3148 -0.9606 -0.9606 -0.8445 -0.8445 3.8361 3.8361 3.9202 3.9202 4.0807 4.0807 4.1469 4.1469 4.3006 4.3006 4.4135 4.4135 4.5220 4.5220 4.5792 4.5792 4.7931 4.7931 4.8627 4.8627 5.8099 5.8099 6.0173 6.0173 7.2803 7.2803 7.3318 7.3318 7.9335 7.9335 8.0400 8.0400 10.0908 10.0908 10.2919 10.2919 11.4484 11.4484 11.6838 11.6839 12.4438 12.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3970 ev ! total energy = -335.44293089 Ry Harris-Foulkes estimate = -335.44293090 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.32897798 Ry hartree contribution = 60.64633657 Ry xc contribution = -108.43661495 Ry ewald contribution = -236.32367078 Ry smearing contrib. (-TS) = -0.00000375 Ry convergence has been achieved in 9 iterations Writing output data file BaAgAs.save init_run : 1.22s CPU 1.31s WALL ( 1 calls) electrons : 35.23s CPU 35.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.99s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.72s CPU 30.10s WALL ( 10 calls) sum_band : 4.75s CPU 4.80s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.74s CPU 0.76s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 420 calls) cegterg : 28.17s CPU 28.50s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 200 calls) addusdens : 0.40s CPU 0.42s WALL ( 10 calls) Called by *egterg: h_psi : 18.12s CPU 18.36s WALL ( 956 calls) s_psi : 1.20s CPU 1.25s WALL ( 956 calls) g_psi : 0.05s CPU 0.04s WALL ( 736 calls) cdiaghg : 6.69s CPU 6.74s WALL ( 916 calls) cegterg:over : 0.96s CPU 1.00s WALL ( 736 calls) cegterg:upda : 0.85s CPU 0.87s WALL ( 736 calls) cegterg:last : 0.28s CPU 0.27s WALL ( 200 calls) cdiaghg:chol : 0.33s CPU 0.40s WALL ( 916 calls) cdiaghg:inve : 0.32s CPU 0.25s WALL ( 916 calls) cdiaghg:para : 0.44s CPU 0.42s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 15.36s CPU 15.67s WALL ( 956 calls) h_psi:vnl : 2.68s CPU 2.63s WALL ( 956 calls) add_vuspsi : 1.41s CPU 1.38s WALL ( 956 calls) General routines calbec : 1.66s CPU 1.66s WALL ( 1156 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 17.11s CPU 17.43s WALL ( 162440 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 5.38s CPU 5.43s WALL ( 162824 calls) PWSCF : 39.98s CPU 41.87s WALL This run was terminated on: 18:14:12 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=