Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:17 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 71 44 12 2402 1159 176 Max 73 45 13 2407 1170 180 Sum 2587 1597 451 86547 41871 6375 bravais-lattice index = 14 lattice parameter (alat) = 10.7549 a.u. unit-cell volume = 879.6315 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 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)= 10.754872 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 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 4 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Ni 10.00 58.69340 Ni( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 ) ( 0 -1 0 ) ( 0 -1 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= 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: 86547 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 41871 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 308, 96) NL pseudopotentials 0.52 Mb ( 154, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2403) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 308, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.65 Mb ( 222, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.96477, renormalised to 80.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 73.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 12.2 secs total energy = -558.39592479 Ry Harris-Foulkes estimate = -561.30921791 Ry estimated scf accuracy < 3.71200168 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 4.4 total cpu time spent up to now is 20.7 secs total energy = -556.79788015 Ry Harris-Foulkes estimate = -565.06255074 Ry estimated scf accuracy < 26.63592677 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 4.9 total cpu time spent up to now is 28.1 secs total energy = -560.77421956 Ry Harris-Foulkes estimate = -561.03566355 Ry estimated scf accuracy < 0.75822816 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-04, avg # of iterations = 2.7 total cpu time spent up to now is 33.0 secs total energy = -560.82709752 Ry Harris-Foulkes estimate = -560.86786488 Ry estimated scf accuracy < 0.21364504 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 4.5 total cpu time spent up to now is 38.9 secs total energy = -560.84631948 Ry Harris-Foulkes estimate = -560.86968165 Ry estimated scf accuracy < 0.07702088 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 7.3 total cpu time spent up to now is 46.5 secs total energy = -560.86084946 Ry Harris-Foulkes estimate = -560.86167257 Ry estimated scf accuracy < 0.00337001 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 7.3 total cpu time spent up to now is 54.9 secs total energy = -560.86173178 Ry Harris-Foulkes estimate = -560.86179359 Ry estimated scf accuracy < 0.00028677 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 2.6 total cpu time spent up to now is 60.0 secs total energy = -560.86175499 Ry Harris-Foulkes estimate = -560.86178124 Ry estimated scf accuracy < 0.00007353 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-08, avg # of iterations = 2.7 total cpu time spent up to now is 64.8 secs total energy = -560.86176407 Ry Harris-Foulkes estimate = -560.86176555 Ry estimated scf accuracy < 0.00000313 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 4.3 total cpu time spent up to now is 73.5 secs total energy = -560.86176840 Ry Harris-Foulkes estimate = -560.86176861 Ry estimated scf accuracy < 0.00000089 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 77.6 secs total energy = -560.86176829 Ry Harris-Foulkes estimate = -560.86176842 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 3.0 total cpu time spent up to now is 83.1 secs total energy = -560.86176834 Ry Harris-Foulkes estimate = -560.86176836 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 4.2 total cpu time spent up to now is 89.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -51.2806 -51.2806 -27.1311 -27.1311 -24.6626 -24.6626 -24.6626 -24.6626 -14.6386 -14.6386 -14.3944 -14.3944 -6.9343 -6.9343 -6.3814 -6.3814 -6.3814 -6.3814 -5.9524 -5.9524 -5.8616 -5.8616 -5.8616 -5.8616 -1.7057 -1.7057 -1.1693 -1.1693 -0.0189 -0.0189 -0.0189 -0.0189 0.7595 0.7595 0.7595 0.7595 5.1174 5.1174 5.6079 5.6079 5.6079 5.6079 6.7077 6.7077 7.0897 7.0897 7.0897 7.0897 7.4855 7.4855 7.7902 7.7902 7.7902 7.7902 8.9598 8.9598 8.9598 8.9598 8.9755 8.9755 9.6802 9.6802 9.8246 9.8246 9.8246 9.8246 10.0709 10.0709 10.0788 10.0788 10.0788 10.0788 10.0893 10.0893 10.0893 10.0893 10.2217 10.2217 11.1999 11.1999 11.1999 11.1999 13.1318 13.1318 13.1318 13.1318 13.1951 13.1951 15.2856 15.2856 15.2856 15.2856 16.8514 16.8514 16.8514 16.8514 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 0.0000 0.0000 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 ( 5240 PWs) bands (ev): -51.2808 -51.2808 -27.1313 -27.1313 -24.6630 -24.6630 -24.6627 -24.6627 -14.6087 -14.6087 -14.4126 -14.4126 -6.9418 -6.9418 -6.4283 -6.4283 -6.4251 -6.4251 -6.0610 -6.0610 -5.8877 -5.8877 -5.8319 -5.8319 -1.5502 -1.5502 -1.1252 -1.1252 0.1147 0.1147 0.2545 0.2545 0.7560 0.7560 0.8706 0.8706 5.3747 5.3747 5.6205 5.6205 5.6293 5.6293 6.5631 6.5631 6.8426 6.8426 6.9858 6.9858 7.2801 7.2801 7.5993 7.5993 7.7183 7.7183 8.5507 8.5507 8.5613 8.5613 9.0502 9.0502 9.0749 9.0749 9.4258 9.4258 9.4954 9.4954 9.8659 9.8659 9.8867 9.8867 9.9785 9.9785 10.3506 10.3506 10.4091 10.4091 10.5071 10.5071 11.6056 11.6056 11.6127 11.6127 13.0631 13.0631 13.1010 13.1010 13.1644 13.1644 15.8111 15.8111 15.8155 15.8155 17.1484 17.1484 17.1851 17.1851 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 0.0000 0.0000 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 ( 5252 PWs) bands (ev): -51.2808 -51.2808 -27.1314 -27.1314 -24.6634 -24.6634 -24.6628 -24.6628 -14.5382 -14.5382 -14.4640 -14.4640 -6.9306 -6.9306 -6.4941 -6.4941 -6.4871 -6.4871 -6.3207 -6.3207 -5.8610 -5.8610 -5.7926 -5.7926 -1.2686 -1.2686 -1.1009 -1.1009 0.4065 0.4065 0.6827 0.6827 0.8043 0.8043 1.0275 1.0275 5.6324 5.6324 5.6500 5.6500 5.7457 5.7457 6.2777 6.2777 6.6453 6.6453 6.7874 6.7874 6.8209 6.8209 7.5078 7.5078 7.5939 7.5939 7.9500 7.9500 8.1012 8.1012 8.1696 8.1696 9.1389 9.1389 9.2133 9.2133 9.2551 9.2551 9.5129 9.5129 9.5534 9.5534 9.7410 9.7410 10.6305 10.6305 10.7096 10.7096 10.7931 10.7931 12.1482 12.1482 12.1677 12.1677 12.9240 12.9240 13.0140 13.0140 13.0809 13.0809 16.9596 16.9596 17.0054 17.0054 17.3104 17.3104 17.3381 17.3381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5240 PWs) bands (ev): -51.2808 -51.2808 -27.1313 -27.1313 -24.6630 -24.6630 -24.6627 -24.6627 -14.6087 -14.6087 -14.4126 -14.4126 -6.9418 -6.9418 -6.4283 -6.4283 -6.4251 -6.4251 -6.0610 -6.0610 -5.8877 -5.8877 -5.8319 -5.8319 -1.5502 -1.5502 -1.1252 -1.1252 0.1147 0.1147 0.2545 0.2545 0.7560 0.7560 0.8706 0.8706 5.3747 5.3747 5.6205 5.6205 5.6293 5.6293 6.5631 6.5631 6.8426 6.8426 6.9858 6.9858 7.2801 7.2801 7.5993 7.5993 7.7183 7.7183 8.5507 8.5507 8.5613 8.5613 9.0502 9.0502 9.0749 9.0749 9.4258 9.4258 9.4954 9.4954 9.8659 9.8659 9.8867 9.8867 9.9785 9.9785 10.3506 10.3506 10.4091 10.4091 10.5071 10.5071 11.6056 11.6056 11.6127 11.6127 13.0631 13.0631 13.1010 13.1010 13.1644 13.1644 15.8111 15.8111 15.8155 15.8155 17.1484 17.1484 17.1851 17.1851 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 0.0000 0.0000 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 ( 5257 PWs) bands (ev): -51.2808 -51.2808 -27.1313 -27.1313 -24.6630 -24.6630 -24.6628 -24.6628 -14.6012 -14.6012 -14.4159 -14.4159 -6.9726 -6.9726 -6.4975 -6.4975 -6.3714 -6.3714 -5.9922 -5.9922 -5.9273 -5.9273 -5.8791 -5.8791 -1.4954 -1.4954 -1.1046 -1.1046 0.2083 0.2083 0.2887 0.2887 0.8174 0.8174 0.8538 0.8538 5.1526 5.1526 5.6051 5.6051 5.8835 5.8835 6.4837 6.4837 6.8103 6.8103 6.8967 6.8967 7.3115 7.3115 7.5633 7.5633 7.6779 7.6779 8.6310 8.6310 8.6419 8.6419 8.6821 8.6821 8.9858 8.9858 9.4572 9.4572 9.5054 9.5054 9.7323 9.7323 9.7566 9.7566 10.0587 10.0587 10.1329 10.1329 10.6261 10.6261 10.7097 10.7097 11.2037 11.2037 11.8619 11.8619 13.0036 13.0036 13.1608 13.1608 13.2242 13.2242 15.9234 15.9234 16.0050 16.0050 16.6601 16.6601 17.5551 17.5551 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 0.2787 0.2787 0.0000 0.0000 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 ( 5238 PWs) bands (ev): -51.2807 -51.2807 -27.1314 -27.1314 -24.6633 -24.6633 -24.6629 -24.6629 -14.5513 -14.5513 -14.4485 -14.4485 -6.9982 -6.9982 -6.6058 -6.6058 -6.4213 -6.4213 -6.1142 -6.1142 -5.9369 -5.9369 -5.8282 -5.8282 -1.2606 -1.2606 -1.0552 -1.0552 0.4518 0.4518 0.7177 0.7177 0.8082 0.8082 0.9885 0.9885 5.0751 5.0751 5.6135 5.6135 5.9855 5.9855 6.2747 6.2747 6.6490 6.6490 6.7080 6.7080 7.0790 7.0790 7.4895 7.4895 7.6240 7.6240 8.1452 8.1452 8.1969 8.1969 8.6188 8.6188 8.9150 8.9150 9.0775 9.0775 9.1777 9.1777 9.3696 9.3696 9.4484 9.4484 9.9129 9.9129 10.4275 10.4275 10.8095 10.8095 10.8953 10.8953 11.5972 11.5972 12.0774 12.0774 12.9054 12.9054 13.1516 13.1516 13.2337 13.2337 16.4565 16.4565 16.7399 16.7399 17.0453 17.0453 17.9309 17.9313 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 0.0000 0.0000 0.0000 0.0000 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 ( 5266 PWs) bands (ev): -51.2809 -51.2809 -27.1315 -27.1315 -24.6635 -24.6635 -24.6630 -24.6630 -14.5047 -14.5047 -14.4886 -14.4886 -6.9457 -6.9457 -6.6972 -6.6972 -6.4927 -6.4927 -6.1433 -6.1433 -5.8952 -5.8952 -5.8283 -5.8283 -1.1330 -1.1330 -1.0791 -1.0791 0.6197 0.6197 0.7266 0.7266 0.9455 0.9455 0.9991 0.9991 5.1222 5.1222 5.6330 5.6330 5.8441 5.8441 6.3567 6.3567 6.5963 6.5963 6.6417 6.6417 6.8670 6.8670 7.5055 7.5055 7.6497 7.6497 7.9955 7.9955 8.1091 8.1091 8.2722 8.2722 8.8243 8.8243 9.0008 9.0008 9.1302 9.1302 9.3727 9.3727 9.4080 9.4080 9.6731 9.6731 10.6952 10.6952 10.7939 10.7939 10.8992 10.8992 11.8736 11.8736 12.1456 12.1456 12.9008 12.9008 13.0742 13.0742 13.1879 13.1879 16.7477 16.7477 17.3680 17.3680 17.4354 17.4354 17.8124 17.8125 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 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 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 ( 5270 PWs) bands (ev): -51.2810 -51.2810 -27.1314 -27.1314 -24.6633 -24.6633 -24.6629 -24.6629 -14.5681 -14.5681 -14.4387 -14.4387 -6.9530 -6.9530 -6.5258 -6.5258 -6.4921 -6.4921 -6.0743 -6.0743 -5.9592 -5.9592 -5.8024 -5.8024 -1.3548 -1.3548 -1.0774 -1.0774 0.3355 0.3355 0.5775 0.5775 0.7906 0.7906 0.9500 0.9500 5.2757 5.2757 5.6495 5.6495 5.9701 5.9701 6.2789 6.2789 6.6876 6.6876 6.8071 6.8071 7.0082 7.0082 7.5274 7.5274 7.6443 7.6443 8.1326 8.1326 8.3807 8.3807 8.6555 8.6555 9.0005 9.0005 9.1008 9.1008 9.2469 9.2469 9.6167 9.6167 9.6591 9.6591 9.7872 9.7872 10.5952 10.5952 10.6434 10.6434 10.7459 10.7459 11.5361 11.5361 12.1625 12.1625 13.0113 13.0113 13.0562 13.0562 13.1565 13.1565 16.4335 16.4335 16.6910 16.6910 17.1372 17.1372 17.2890 17.2890 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 0.0000 0.0000 0.0000 0.0000 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 ( 5252 PWs) bands (ev): -51.2808 -51.2808 -27.1314 -27.1314 -24.6634 -24.6634 -24.6628 -24.6628 -14.5382 -14.5382 -14.4640 -14.4640 -6.9306 -6.9306 -6.4941 -6.4941 -6.4871 -6.4871 -6.3207 -6.3207 -5.8610 -5.8610 -5.7926 -5.7926 -1.2686 -1.2686 -1.1009 -1.1009 0.4065 0.4065 0.6827 0.6827 0.8043 0.8043 1.0275 1.0275 5.6324 5.6324 5.6500 5.6500 5.7457 5.7457 6.2777 6.2777 6.6453 6.6453 6.7874 6.7874 6.8209 6.8209 7.5078 7.5078 7.5939 7.5939 7.9500 7.9500 8.1012 8.1012 8.1696 8.1696 9.1389 9.1389 9.2133 9.2133 9.2551 9.2551 9.5129 9.5129 9.5534 9.5534 9.7410 9.7410 10.6305 10.6305 10.7096 10.7096 10.7931 10.7931 12.1482 12.1482 12.1677 12.1677 12.9240 12.9240 13.0140 13.0140 13.0809 13.0809 16.9596 16.9596 17.0054 17.0054 17.3104 17.3104 17.3381 17.3381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5238 PWs) bands (ev): -51.2807 -51.2807 -27.1314 -27.1314 -24.6633 -24.6633 -24.6629 -24.6629 -14.5513 -14.5513 -14.4485 -14.4485 -6.9982 -6.9982 -6.6058 -6.6058 -6.4213 -6.4213 -6.1142 -6.1142 -5.9369 -5.9369 -5.8282 -5.8282 -1.2606 -1.2606 -1.0552 -1.0552 0.4518 0.4518 0.7177 0.7177 0.8082 0.8082 0.9885 0.9885 5.0751 5.0751 5.6135 5.6135 5.9855 5.9855 6.2747 6.2747 6.6490 6.6490 6.7080 6.7080 7.0790 7.0790 7.4895 7.4895 7.6240 7.6240 8.1452 8.1452 8.1969 8.1969 8.6188 8.6188 8.9150 8.9150 9.0775 9.0775 9.1777 9.1777 9.3696 9.3696 9.4484 9.4484 9.9129 9.9129 10.4275 10.4275 10.8095 10.8095 10.8953 10.8953 11.5972 11.5972 12.0774 12.0774 12.9054 12.9054 13.1516 13.1516 13.2337 13.2337 16.4565 16.4565 16.7399 16.7399 17.0453 17.0453 17.9308 17.9309 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 0.0000 0.0000 0.0000 0.0000 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 ( 5249 PWs) bands (ev): -51.2808 -51.2808 -27.1315 -27.1315 -24.6635 -24.6635 -24.6630 -24.6630 -14.5392 -14.5392 -14.4501 -14.4501 -7.1185 -7.1185 -6.6263 -6.6263 -6.3550 -6.3550 -6.0624 -6.0624 -6.0263 -6.0263 -5.8430 -5.8430 -1.1410 -1.1410 -1.0025 -1.0025 0.6069 0.6069 0.8848 0.8848 0.9215 0.9215 1.0113 1.0113 4.6716 4.6716 5.5995 5.5995 5.7487 5.7487 6.2913 6.2913 6.5255 6.5255 6.5627 6.5627 7.2989 7.2989 7.3820 7.3820 7.9191 7.9191 8.2409 8.2409 8.2888 8.2888 8.4212 8.4212 8.4848 8.4848 9.1456 9.1456 9.2278 9.2278 9.3155 9.3155 9.3507 9.3507 10.0193 10.0193 10.1561 10.1561 10.9478 10.9478 11.0244 11.0244 11.2141 11.2141 11.7984 11.7984 12.8016 12.8016 13.3402 13.3402 13.4317 13.4317 15.7662 15.7662 16.9955 16.9955 17.4257 17.4257 18.0061 18.0061 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 0.9762 0.9762 0.0000 0.0000 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 0.4619-0.6532 ( 5258 PWs) bands (ev): -51.2809 -51.2809 -27.1315 -27.1315 -24.6635 -24.6635 -24.6631 -24.6631 -14.5149 -14.5149 -14.4704 -14.4704 -7.0762 -7.0762 -6.7159 -6.7159 -6.4208 -6.4208 -6.0465 -6.0465 -5.9685 -5.9685 -5.8625 -5.8625 -1.0643 -1.0643 -1.0092 -1.0092 0.7286 0.7286 0.8859 0.8859 0.9826 0.9826 1.0202 1.0202 4.6960 4.6960 5.6044 5.6044 5.7401 5.7401 6.3254 6.3254 6.3420 6.3420 6.5286 6.5286 7.2210 7.2210 7.3888 7.3888 7.7928 7.7928 8.0903 8.0903 8.2607 8.2607 8.7440 8.7440 8.8095 8.8095 8.9078 8.9078 8.9379 8.9379 9.0475 9.0475 9.1462 9.1462 9.9137 9.9137 10.4341 10.4341 10.9233 10.9233 11.0174 11.0174 11.5874 11.5874 11.6539 11.6539 12.7989 12.7989 13.2924 13.2924 13.3949 13.3949 15.9406 15.9406 17.4045 17.4046 17.9728 17.9729 18.0033 18.0055 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 0.0000 0.0000 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 0.4619-0.4082 ( 5266 PWs) bands (ev): -51.2809 -51.2809 -27.1315 -27.1315 -24.6635 -24.6635 -24.6630 -24.6630 -14.5047 -14.5047 -14.4886 -14.4886 -6.9457 -6.9457 -6.6972 -6.6972 -6.4927 -6.4927 -6.1433 -6.1433 -5.8952 -5.8952 -5.8283 -5.8283 -1.1330 -1.1330 -1.0791 -1.0791 0.6197 0.6197 0.7266 0.7266 0.9455 0.9455 0.9991 0.9991 5.1222 5.1222 5.6330 5.6330 5.8441 5.8441 6.3567 6.3567 6.5963 6.5963 6.6417 6.6417 6.8670 6.8670 7.5055 7.5055 7.6497 7.6497 7.9955 7.9955 8.1091 8.1091 8.2722 8.2722 8.8243 8.8243 9.0008 9.0008 9.1302 9.1302 9.3727 9.3727 9.4080 9.4080 9.6731 9.6731 10.6952 10.6952 10.7939 10.7939 10.8992 10.8992 11.8736 11.8736 12.1456 12.1456 12.9008 12.9008 13.0742 13.0742 13.1879 13.1879 16.7477 16.7477 17.3680 17.3680 17.4354 17.4354 17.8124 17.8125 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 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 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 ( 5238 PWs) bands (ev): -51.2807 -51.2807 -27.1314 -27.1314 -24.6633 -24.6633 -24.6629 -24.6629 -14.5513 -14.5513 -14.4485 -14.4485 -6.9982 -6.9982 -6.6058 -6.6058 -6.4213 -6.4213 -6.1142 -6.1142 -5.9369 -5.9369 -5.8282 -5.8282 -1.2606 -1.2606 -1.0552 -1.0552 0.4518 0.4518 0.7177 0.7177 0.8082 0.8082 0.9885 0.9885 5.0751 5.0751 5.6135 5.6135 5.9855 5.9855 6.2747 6.2747 6.6490 6.6490 6.7080 6.7080 7.0790 7.0790 7.4895 7.4895 7.6240 7.6240 8.1452 8.1452 8.1969 8.1969 8.6188 8.6188 8.9150 8.9150 9.0775 9.0775 9.1777 9.1777 9.3696 9.3696 9.4484 9.4484 9.9129 9.9129 10.4275 10.4275 10.8095 10.8095 10.8953 10.8953 11.5972 11.5972 12.0774 12.0774 12.9054 12.9054 13.1516 13.1516 13.2337 13.2337 16.4565 16.4565 16.7399 16.7399 17.0453 17.0453 17.9309 17.9314 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 0.0000 0.0000 0.0000 0.0000 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 ( 5270 PWs) bands (ev): -51.2810 -51.2810 -27.1314 -27.1314 -24.6633 -24.6633 -24.6629 -24.6629 -14.5681 -14.5681 -14.4387 -14.4387 -6.9530 -6.9530 -6.5258 -6.5258 -6.4921 -6.4921 -6.0743 -6.0743 -5.9592 -5.9592 -5.8024 -5.8024 -1.3548 -1.3548 -1.0774 -1.0774 0.3355 0.3355 0.5775 0.5775 0.7906 0.7906 0.9500 0.9500 5.2757 5.2757 5.6495 5.6495 5.9701 5.9701 6.2789 6.2789 6.6876 6.6876 6.8071 6.8071 7.0082 7.0082 7.5274 7.5274 7.6443 7.6443 8.1326 8.1326 8.3807 8.3807 8.6555 8.6555 9.0005 9.0005 9.1008 9.1008 9.2469 9.2469 9.6167 9.6167 9.6591 9.6591 9.7872 9.7872 10.5952 10.5952 10.6434 10.6434 10.7459 10.7459 11.5361 11.5361 12.1625 12.1625 13.0113 13.0113 13.0562 13.0562 13.1565 13.1565 16.4335 16.4335 16.6910 16.6910 17.1372 17.1372 17.2890 17.2890 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 0.0000 0.0000 0.0000 0.0000 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 ( 5250 PWs) bands (ev): -51.2808 -51.2808 -27.1315 -27.1315 -24.6634 -24.6634 -24.6631 -24.6631 -14.5132 -14.5132 -14.4751 -14.4751 -7.0014 -7.0014 -6.7661 -6.7661 -6.4360 -6.4360 -6.0238 -6.0238 -5.9673 -5.9673 -5.8623 -5.8623 -1.0957 -1.0957 -1.0259 -1.0259 0.6978 0.6978 0.8540 0.8540 0.9324 0.9324 0.9919 0.9919 4.8339 4.8339 5.6198 5.6198 5.9401 5.9401 6.1362 6.1362 6.4526 6.4526 6.5873 6.5873 7.1694 7.1694 7.4391 7.4391 7.5982 7.5982 8.1732 8.1732 8.3025 8.3025 8.5306 8.5306 8.7555 8.7555 8.9228 8.9228 8.9736 8.9736 9.0410 9.0410 9.4262 9.4262 9.7425 9.7425 10.6128 10.6128 10.8207 10.8207 10.9939 10.9939 11.5724 11.5724 11.9239 11.9239 12.9136 12.9136 13.0776 13.0776 13.3783 13.3783 16.2801 16.2801 17.3624 17.3624 17.7114 17.7114 18.0277 18.0277 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 0.0040 0.0040 0.0000 0.0000 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 0.0816 ( 5266 PWs) bands (ev): -51.2809 -51.2809 -27.1315 -27.1315 -24.6635 -24.6635 -24.6630 -24.6630 -14.5047 -14.5047 -14.4886 -14.4886 -6.9457 -6.9457 -6.6972 -6.6972 -6.4927 -6.4927 -6.1433 -6.1433 -5.8952 -5.8952 -5.8283 -5.8283 -1.1330 -1.1330 -1.0791 -1.0791 0.6197 0.6197 0.7266 0.7266 0.9455 0.9455 0.9991 0.9991 5.1222 5.1222 5.6330 5.6330 5.8441 5.8441 6.3567 6.3567 6.5963 6.5963 6.6417 6.6417 6.8670 6.8670 7.5055 7.5055 7.6497 7.6497 7.9955 7.9955 8.1091 8.1091 8.2722 8.2722 8.8243 8.8243 9.0008 9.0008 9.1302 9.1302 9.3727 9.3727 9.4080 9.4080 9.6731 9.6731 10.6952 10.6952 10.7939 10.7939 10.8992 10.8992 11.8736 11.8736 12.1456 12.1456 12.9008 12.9008 13.0742 13.0742 13.1879 13.1879 16.7477 16.7477 17.3680 17.3680 17.4354 17.4354 17.8124 17.8126 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 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 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 ( 5250 PWs) bands (ev): -51.2808 -51.2808 -27.1315 -27.1315 -24.6634 -24.6634 -24.6631 -24.6631 -14.5132 -14.5132 -14.4751 -14.4751 -7.0014 -7.0014 -6.7661 -6.7661 -6.4360 -6.4360 -6.0238 -6.0238 -5.9673 -5.9673 -5.8623 -5.8623 -1.0957 -1.0957 -1.0259 -1.0259 0.6978 0.6978 0.8540 0.8540 0.9324 0.9324 0.9919 0.9919 4.8339 4.8339 5.6198 5.6198 5.9401 5.9401 6.1362 6.1362 6.4526 6.4526 6.5873 6.5873 7.1694 7.1694 7.4391 7.4391 7.5982 7.5982 8.1732 8.1732 8.3025 8.3025 8.5306 8.5306 8.7555 8.7555 8.9228 8.9228 8.9736 8.9736 9.0410 9.0410 9.4262 9.4262 9.7425 9.7425 10.6128 10.6128 10.8207 10.8207 10.9939 10.9939 11.5724 11.5724 11.9239 11.9239 12.9136 12.9136 13.0776 13.0776 13.3783 13.3783 16.2801 16.2801 17.3624 17.3624 17.7114 17.7114 18.0277 18.0277 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 0.0040 0.0040 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5258 PWs) bands (ev): -51.2809 -51.2809 -27.1315 -27.1315 -24.6635 -24.6635 -24.6631 -24.6631 -14.5149 -14.5149 -14.4704 -14.4704 -7.0762 -7.0762 -6.7159 -6.7159 -6.4208 -6.4208 -6.0465 -6.0465 -5.9685 -5.9685 -5.8625 -5.8625 -1.0643 -1.0643 -1.0092 -1.0092 0.7286 0.7286 0.8859 0.8859 0.9826 0.9826 1.0202 1.0202 4.6960 4.6960 5.6044 5.6044 5.7401 5.7401 6.3254 6.3254 6.3420 6.3420 6.5286 6.5286 7.2210 7.2210 7.3888 7.3888 7.7928 7.7928 8.0903 8.0903 8.2607 8.2607 8.7440 8.7440 8.8095 8.8095 8.9078 8.9078 8.9379 8.9379 9.0475 9.0475 9.1462 9.1462 9.9137 9.9137 10.4341 10.4341 10.9233 10.9233 11.0174 11.0174 11.5874 11.5874 11.6539 11.6539 12.7989 12.7989 13.2924 13.2924 13.3949 13.3949 15.9406 15.9406 17.4046 17.4046 17.9727 17.9735 18.0030 18.0069 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 0.0000 0.0000 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 11.8490 ev ! total energy = -560.86176835 Ry Harris-Foulkes estimate = -560.86176836 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.66702341 Ry hartree contribution = 123.04380155 Ry xc contribution = -146.85390346 Ry ewald contribution = -410.38440945 Ry smearing contrib. (-TS) = -0.00023359 Ry convergence has been achieved in 13 iterations Writing output data file Ba2NiMoO6.save init_run : 2.21s CPU 2.30s WALL ( 1 calls) electrons : 82.76s CPU 83.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.60s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 70.54s CPU 71.32s WALL ( 13 calls) sum_band : 10.52s CPU 10.61s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.64s CPU 1.64s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 513 calls) cegterg : 68.52s CPU 69.19s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.40s WALL ( 247 calls) addusdens : 1.23s CPU 1.24s WALL ( 13 calls) Called by *egterg: h_psi : 39.58s CPU 40.05s WALL ( 1315 calls) s_psi : 2.88s CPU 2.92s WALL ( 1315 calls) g_psi : 0.08s CPU 0.07s WALL ( 1049 calls) cdiaghg : 20.38s CPU 20.53s WALL ( 1296 calls) cegterg:over : 2.36s CPU 2.46s WALL ( 1049 calls) cegterg:upda : 2.20s CPU 2.11s WALL ( 1049 calls) cegterg:last : 0.66s CPU 0.65s WALL ( 247 calls) cdiaghg:chol : 1.29s CPU 1.22s WALL ( 1296 calls) cdiaghg:inve : 0.88s CPU 0.91s WALL ( 1296 calls) cdiaghg:para : 1.52s CPU 1.60s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 33.47s CPU 33.90s WALL ( 1315 calls) h_psi:vnl : 5.99s CPU 6.03s WALL ( 1315 calls) add_vuspsi : 3.24s CPU 3.22s WALL ( 1315 calls) General routines calbec : 3.74s CPU 3.83s WALL ( 1562 calls) fft : 0.16s CPU 0.15s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 37.21s CPU 37.70s WALL ( 304500 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 11.76s CPU 11.65s WALL ( 305026 calls) PWSCF : 1m29.76s CPU 1m32.10s WALL This run was terminated on: 14:19:49 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=