Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:35 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 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 41 12 2402 1059 165 Max 73 42 13 2407 1072 168 Sum 2587 1507 433 86547 38421 5961 bravais-lattice index = 14 lattice parameter (alat) = 10.7514 a.u. unit-cell volume = 878.7728 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 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)= 10.751371 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 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. # 2 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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: 86547 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 284, 96) NL pseudopotentials 0.68 Mb ( 142, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2403) G-vector shells 0.00 Mb ( 573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 284, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.93 Mb ( 316, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99044, renormalised to 80.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 58.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -479.94384903 Ry Harris-Foulkes estimate = -481.82695756 Ry estimated scf accuracy < 2.64914928 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.5 secs total energy = -480.76625425 Ry Harris-Foulkes estimate = -482.36246475 Ry estimated scf accuracy < 3.47431284 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.9 total cpu time spent up to now is 22.3 secs total energy = -481.09723498 Ry Harris-Foulkes estimate = -481.36599025 Ry estimated scf accuracy < 0.97357159 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs total energy = -481.48465345 Ry Harris-Foulkes estimate = -481.49193853 Ry estimated scf accuracy < 0.02527508 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 7.3 total cpu time spent up to now is 35.6 secs total energy = -481.48809741 Ry Harris-Foulkes estimate = -481.48842429 Ry estimated scf accuracy < 0.00166117 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 7.3 total cpu time spent up to now is 46.9 secs total energy = -481.48957049 Ry Harris-Foulkes estimate = -481.48961734 Ry estimated scf accuracy < 0.00015322 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.3 total cpu time spent up to now is 51.0 secs total energy = -481.48956304 Ry Harris-Foulkes estimate = -481.48957847 Ry estimated scf accuracy < 0.00003382 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 57.9 secs total energy = -481.48958405 Ry Harris-Foulkes estimate = -481.48958708 Ry estimated scf accuracy < 0.00001654 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62.0 secs total energy = -481.48957918 Ry Harris-Foulkes estimate = -481.48958430 Ry estimated scf accuracy < 0.00001014 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.4 secs total energy = -481.48958232 Ry Harris-Foulkes estimate = -481.48958267 Ry estimated scf accuracy < 0.00000107 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.4 total cpu time spent up to now is 72.6 secs total energy = -481.48958227 Ry Harris-Foulkes estimate = -481.48958239 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 79.2 secs total energy = -481.48958238 Ry Harris-Foulkes estimate = -481.48958239 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.9 total cpu time spent up to now is 83.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4813 PWs) bands (ev): -11.4073 -11.4073 -9.8359 -9.8359 -9.6409 -9.6409 -9.6353 -9.6353 -9.6353 -9.6353 -9.2393 -9.2393 -9.2336 -9.2336 -9.2336 -9.2336 0.8845 0.8845 1.4672 1.4672 1.4782 1.4782 1.4782 1.4782 1.5281 1.5281 2.0443 2.0443 2.0443 2.0443 4.1982 4.1982 4.1982 4.1982 4.2062 4.2062 4.5843 4.5843 4.5843 4.5843 4.5968 4.5968 5.4498 5.4498 5.4678 5.4678 5.4678 5.4678 5.6638 5.6638 5.6638 5.6638 6.0797 6.0797 6.0865 6.0865 6.0865 6.0865 6.4513 6.4513 6.4687 6.4687 6.4687 6.4687 8.6676 8.6676 8.6676 8.6676 8.8677 8.8677 8.8677 8.8677 9.6810 9.6810 9.6810 9.6810 9.7448 9.7448 10.2145 10.2145 10.2145 10.2145 10.2981 10.2981 12.2071 12.2071 16.0434 16.0434 16.0515 16.0515 16.0515 16.0515 16.0538 16.0538 16.0614 16.0614 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 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4783 PWs) bands (ev): -11.2867 -11.2867 -9.9488 -9.9488 -9.7025 -9.7025 -9.6067 -9.6067 -9.6030 -9.6030 -9.2811 -9.2811 -9.2772 -9.2772 -9.2459 -9.2459 1.0756 1.0756 1.6099 1.6099 1.6188 1.6188 1.6243 1.6243 1.7753 1.7753 2.2390 2.2390 2.2392 2.2392 4.0374 4.0374 4.1679 4.1679 4.1738 4.1738 4.5382 4.5382 4.5384 4.5384 4.5488 4.5488 5.2193 5.2193 5.2305 5.2305 5.5043 5.5043 5.5047 5.5047 5.5412 5.5412 5.6269 5.6269 6.0739 6.0739 6.0774 6.0774 6.2653 6.2653 6.2810 6.2810 6.3654 6.3654 8.6974 8.6974 8.7019 8.7019 8.9106 8.9106 8.9133 8.9133 9.4703 9.4703 9.7051 9.7051 9.7468 9.7468 9.8615 9.8615 10.1626 10.1626 10.2248 10.2248 12.8866 12.8866 15.9206 15.9206 16.2810 16.2810 16.4019 16.4020 16.4049 16.4051 16.5384 16.5414 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 0.9998 0.9998 0.9949 0.9949 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 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 ( 4789 PWs) bands (ev): -10.9819 -10.9819 -10.3297 -10.3297 -9.6943 -9.6943 -9.5198 -9.5198 -9.5159 -9.5159 -9.3862 -9.3862 -9.3826 -9.3826 -9.2857 -9.2857 1.4758 1.4758 1.7007 1.7007 1.9171 1.9171 1.9213 1.9213 2.5500 2.5500 2.6297 2.6297 2.6311 2.6311 3.5570 3.5570 4.1055 4.1055 4.1124 4.1124 4.2261 4.2261 4.3690 4.3690 4.3778 4.3778 4.9106 4.9106 4.9186 4.9186 5.0004 5.0004 5.0097 5.0097 5.0709 5.0709 5.7378 5.7378 6.0404 6.0404 6.0425 6.0425 6.1383 6.1383 6.1783 6.1783 6.1948 6.1948 8.7294 8.7294 8.7470 8.7470 8.9636 8.9636 8.9849 8.9849 9.1673 9.1673 9.3736 9.3736 9.7326 9.7326 9.7793 9.7793 10.0692 10.0692 10.1340 10.1340 14.1707 14.1707 15.3275 15.3275 16.8691 16.8691 17.0948 17.0948 17.0974 17.0974 17.2346 17.2346 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 0.9982 0.9982 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 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 ( 4783 PWs) bands (ev): -11.2867 -11.2867 -9.9488 -9.9488 -9.7025 -9.7025 -9.6067 -9.6067 -9.6030 -9.6030 -9.2811 -9.2811 -9.2772 -9.2772 -9.2458 -9.2458 1.0756 1.0756 1.6099 1.6099 1.6188 1.6188 1.6243 1.6243 1.7753 1.7753 2.2390 2.2390 2.2392 2.2392 4.0374 4.0374 4.1679 4.1679 4.1737 4.1737 4.5382 4.5382 4.5384 4.5384 4.5488 4.5488 5.2193 5.2193 5.2305 5.2305 5.5043 5.5043 5.5047 5.5047 5.5412 5.5412 5.6269 5.6269 6.0739 6.0739 6.0774 6.0774 6.2653 6.2653 6.2810 6.2810 6.3654 6.3654 8.6974 8.6974 8.7019 8.7019 8.9106 8.9106 8.9133 8.9133 9.4703 9.4703 9.7051 9.7051 9.7468 9.7468 9.8615 9.8615 10.1626 10.1626 10.2248 10.2248 12.8866 12.8866 15.9206 15.9206 16.2810 16.2810 16.4017 16.4017 16.4049 16.4049 16.5368 16.5384 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 0.9998 0.9998 0.9949 0.9949 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 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 ( 4781 PWs) bands (ev): -11.2460 -11.2460 -9.9277 -9.9277 -9.6677 -9.6677 -9.6639 -9.6639 -9.6588 -9.6588 -9.3859 -9.3859 -9.2177 -9.2177 -9.2144 -9.2144 1.1414 1.1414 1.6448 1.6448 1.7327 1.7327 1.7396 1.7396 1.7413 1.7413 2.2745 2.2745 2.3604 2.3604 3.9570 3.9570 4.1551 4.1551 4.1595 4.1595 4.5376 4.5376 4.5600 4.5600 4.5641 4.5641 4.9538 4.9538 5.3148 5.3148 5.3950 5.3950 5.4060 5.4060 5.5126 5.5126 5.7118 5.7118 6.0664 6.0664 6.0713 6.0713 6.1342 6.1342 6.1472 6.1472 6.3408 6.3408 8.6440 8.6440 8.7876 8.7876 8.8289 8.8289 9.0043 9.0043 9.4770 9.4770 9.6772 9.6772 9.7230 9.7230 9.8560 9.8560 10.0856 10.0856 10.1409 10.1409 13.1018 13.1018 16.1240 16.1240 16.4756 16.4756 16.4965 16.4965 16.4992 16.4992 16.6514 16.6514 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 0.9991 0.9991 0.0600 0.0600 0.0000 0.0000 0.0000 0.0000 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 ( 4776 PWs) bands (ev): -10.9936 -10.9936 -10.1776 -10.1776 -9.8075 -9.8075 -9.6480 -9.6480 -9.5402 -9.5402 -9.4568 -9.4568 -9.2477 -9.2477 -9.2367 -9.2367 1.4746 1.4746 1.7618 1.7618 1.9833 1.9833 2.0274 2.0274 2.3390 2.3390 2.6464 2.6464 2.7595 2.7595 3.6355 3.6355 3.9259 3.9259 4.0650 4.0650 4.2792 4.2792 4.4004 4.4004 4.5172 4.5172 4.6626 4.6626 4.7858 4.7858 4.8747 4.8747 5.3563 5.3563 5.4597 5.4597 5.4954 5.4954 5.9600 5.9600 5.9924 5.9924 6.0348 6.0348 6.0936 6.0936 6.1747 6.1747 8.6657 8.6657 8.8253 8.8253 8.8593 8.8593 9.0440 9.0440 9.2995 9.2995 9.4059 9.4059 9.6954 9.6954 9.7628 9.7628 9.9713 9.9713 10.0440 10.0440 14.1475 14.1475 16.0288 16.0288 16.4715 16.4715 17.1265 17.1266 17.2029 17.2029 17.2872 17.2872 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 0.9999 0.9999 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 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 ( 4768 PWs) bands (ev): -10.8056 -10.8056 -10.3842 -10.3842 -9.8957 -9.8957 -9.5531 -9.5531 -9.5428 -9.5428 -9.3537 -9.3537 -9.3423 -9.3423 -9.2776 -9.2776 1.6755 1.6755 1.7581 1.7581 2.0903 2.0903 2.1980 2.1980 2.8526 2.8526 2.8683 2.8683 2.9291 2.9291 3.2232 3.2232 3.8643 3.8643 3.9501 3.9501 4.0374 4.0374 4.1948 4.1948 4.2760 4.2760 4.5908 4.5908 4.6521 4.6521 4.9661 4.9661 5.2460 5.2460 5.3197 5.3197 5.6424 5.6424 5.9082 5.9082 5.9341 5.9341 6.0063 6.0063 6.0272 6.0272 6.1977 6.1977 8.7080 8.7080 8.8038 8.8038 8.8683 8.8683 8.9846 8.9846 9.2372 9.2372 9.4000 9.4000 9.6292 9.6292 9.7332 9.7332 9.8723 9.8723 10.0780 10.0780 14.9799 14.9799 15.3823 15.3823 16.6261 16.6261 17.3091 17.3091 17.3364 17.3364 17.7185 17.7185 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 0.9981 0.9981 0.0188 0.0188 0.0000 0.0000 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 ( 4768 PWs) bands (ev): -11.0995 -11.0995 -10.0823 -10.0823 -9.8623 -9.8623 -9.5721 -9.5721 -9.4887 -9.4887 -9.4107 -9.4107 -9.3222 -9.3222 -9.2220 -9.2220 1.3401 1.3401 1.7109 1.7109 1.7996 1.7996 1.9659 1.9659 2.1251 2.1251 2.5315 2.5315 2.5330 2.5330 3.8137 3.8137 3.9979 3.9979 4.1076 4.1076 4.3299 4.3299 4.5263 4.5263 4.5831 4.5831 4.6192 4.6192 4.9273 4.9273 5.2742 5.2742 5.3847 5.3847 5.4651 5.4651 5.5903 5.5903 5.9460 5.9460 6.0270 6.0270 6.0460 6.0460 6.1882 6.1882 6.2251 6.2251 8.7221 8.7221 8.7482 8.7482 8.9078 8.9078 8.9573 8.9573 9.3804 9.3804 9.4506 9.4506 9.7410 9.7410 9.8238 9.8238 9.9097 9.9097 10.1760 10.1760 13.7308 13.7308 16.1659 16.1659 16.2488 16.2488 16.7842 16.7842 16.7937 16.7937 16.9517 16.9517 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 0.9967 0.9967 0.4038 0.4038 0.0012 0.0012 0.0000 0.0000 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 ( 4789 PWs) bands (ev): -10.9819 -10.9819 -10.3297 -10.3297 -9.6943 -9.6943 -9.5198 -9.5198 -9.5159 -9.5159 -9.3862 -9.3862 -9.3826 -9.3826 -9.2857 -9.2857 1.4758 1.4758 1.7007 1.7007 1.9171 1.9171 1.9213 1.9213 2.5500 2.5500 2.6297 2.6297 2.6311 2.6311 3.5570 3.5570 4.1054 4.1054 4.1124 4.1124 4.2261 4.2261 4.3690 4.3690 4.3778 4.3778 4.9106 4.9106 4.9186 4.9186 5.0004 5.0004 5.0097 5.0097 5.0709 5.0709 5.7378 5.7378 6.0404 6.0404 6.0425 6.0425 6.1383 6.1383 6.1783 6.1783 6.1948 6.1948 8.7294 8.7294 8.7470 8.7470 8.9636 8.9636 8.9849 8.9849 9.1673 9.1673 9.3736 9.3736 9.7326 9.7326 9.7793 9.7793 10.0692 10.0692 10.1340 10.1340 14.1707 14.1707 15.3275 15.3275 16.8691 16.8691 17.0948 17.0948 17.0974 17.0974 17.2346 17.2346 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 0.9982 0.9982 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 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 ( 4776 PWs) bands (ev): -10.9936 -10.9936 -10.1776 -10.1776 -9.8075 -9.8075 -9.6480 -9.6480 -9.5402 -9.5402 -9.4568 -9.4568 -9.2477 -9.2477 -9.2367 -9.2367 1.4746 1.4746 1.7618 1.7618 1.9833 1.9833 2.0274 2.0274 2.3390 2.3390 2.6464 2.6464 2.7595 2.7595 3.6355 3.6355 3.9259 3.9259 4.0650 4.0650 4.2792 4.2792 4.4004 4.4004 4.5172 4.5172 4.6626 4.6626 4.7858 4.7858 4.8747 4.8747 5.3563 5.3563 5.4597 5.4597 5.4954 5.4954 5.9600 5.9600 5.9924 5.9924 6.0348 6.0348 6.0936 6.0936 6.1747 6.1747 8.6657 8.6657 8.8253 8.8253 8.8593 8.8593 9.0440 9.0440 9.2995 9.2995 9.4059 9.4059 9.6954 9.6954 9.7628 9.7628 9.9713 9.9713 10.0440 10.0440 14.1475 14.1475 16.0288 16.0288 16.4715 16.4715 17.1265 17.1265 17.2029 17.2029 17.2872 17.2872 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 0.9999 0.9999 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 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 ( 4792 PWs) bands (ev): -10.8129 -10.8129 -10.2771 -10.2771 -9.7084 -9.7084 -9.7070 -9.7070 -9.6814 -9.6814 -9.6118 -9.6118 -9.1887 -9.1887 -9.1873 -9.1873 1.6669 1.6669 1.8464 1.8464 2.2965 2.2965 2.2974 2.2974 2.4447 2.4447 2.9355 2.9355 3.2136 3.2136 3.3067 3.3067 3.9181 3.9181 3.9493 3.9493 3.9523 3.9523 4.3505 4.3505 4.3986 4.3986 4.5904 4.5904 4.5929 4.5929 4.6357 4.6357 5.2186 5.2186 5.2216 5.2216 5.5316 5.5316 5.5383 5.5383 5.8568 5.8568 6.0874 6.0874 6.1812 6.1812 6.1844 6.1844 8.6500 8.6500 8.7388 8.7388 9.0031 9.0031 9.0790 9.0790 9.2563 9.2563 9.3681 9.3681 9.6204 9.6204 9.6348 9.6348 9.9432 9.9432 9.9619 9.9619 14.7519 14.7519 15.9980 15.9980 17.3074 17.3074 17.3097 17.3097 17.3266 17.3266 17.5229 17.5229 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 0.0001 0.0001 0.0000 0.0000 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 ( 4802 PWs) bands (ev): -10.5787 -10.5787 -10.4794 -10.4794 -9.9611 -9.9611 -9.6722 -9.6722 -9.6299 -9.6299 -9.4248 -9.4248 -9.2304 -9.2304 -9.2268 -9.2268 1.8284 1.8284 1.8332 1.8332 2.3542 2.3542 2.4686 2.4686 2.9684 2.9684 2.9903 2.9903 3.2244 3.2244 3.3895 3.3895 3.6079 3.6079 3.6957 3.6957 3.7906 3.7906 3.9156 3.9156 4.2850 4.2850 4.5345 4.5345 4.6014 4.6014 4.7631 4.7631 5.3271 5.3271 5.3729 5.3729 5.3897 5.3897 5.5777 5.5777 5.8706 5.8706 5.9821 5.9821 6.0753 6.0753 6.2089 6.2089 8.6671 8.6671 8.7304 8.7304 8.9869 8.9869 9.0389 9.0389 9.2495 9.2495 9.3351 9.3351 9.6171 9.6171 9.6749 9.6749 9.7807 9.7807 9.9817 9.9817 15.6599 15.6599 15.7068 15.7068 16.3068 16.3068 17.4853 17.4853 17.6235 17.6235 18.0873 18.0873 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 0.9416 0.9416 0.0000 0.0000 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 ( 4768 PWs) bands (ev): -10.8056 -10.8056 -10.3842 -10.3842 -9.8957 -9.8957 -9.5531 -9.5531 -9.5429 -9.5429 -9.3537 -9.3537 -9.3423 -9.3423 -9.2776 -9.2776 1.6755 1.6755 1.7581 1.7581 2.0903 2.0903 2.1980 2.1980 2.8526 2.8526 2.8683 2.8683 2.9291 2.9291 3.2232 3.2232 3.8643 3.8643 3.9501 3.9501 4.0374 4.0374 4.1948 4.1948 4.2760 4.2760 4.5908 4.5908 4.6521 4.6521 4.9661 4.9661 5.2460 5.2460 5.3197 5.3197 5.6424 5.6424 5.9082 5.9082 5.9341 5.9341 6.0063 6.0063 6.0272 6.0272 6.1977 6.1977 8.7080 8.7080 8.8038 8.8038 8.8683 8.8683 8.9846 8.9846 9.2372 9.2372 9.4000 9.4000 9.6292 9.6292 9.7332 9.7332 9.8723 9.8723 10.0780 10.0780 14.9799 14.9799 15.3823 15.3823 16.6261 16.6261 17.3091 17.3091 17.3364 17.3364 17.7185 17.7185 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 0.9981 0.9981 0.0188 0.0188 0.0000 0.0000 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 ( 4776 PWs) bands (ev): -10.9936 -10.9936 -10.1776 -10.1776 -9.8075 -9.8075 -9.6480 -9.6480 -9.5402 -9.5402 -9.4568 -9.4568 -9.2477 -9.2477 -9.2367 -9.2367 1.4746 1.4746 1.7618 1.7618 1.9833 1.9833 2.0274 2.0274 2.3390 2.3390 2.6464 2.6464 2.7595 2.7595 3.6355 3.6355 3.9259 3.9259 4.0650 4.0650 4.2791 4.2791 4.4004 4.4004 4.5172 4.5172 4.6625 4.6625 4.7858 4.7858 4.8747 4.8747 5.3563 5.3563 5.4597 5.4597 5.4954 5.4954 5.9600 5.9600 5.9924 5.9924 6.0348 6.0348 6.0936 6.0936 6.1747 6.1747 8.6657 8.6657 8.8253 8.8253 8.8593 8.8593 9.0440 9.0440 9.2995 9.2995 9.4059 9.4059 9.6954 9.6954 9.7628 9.7628 9.9713 9.9713 10.0440 10.0440 14.1475 14.1475 16.0288 16.0288 16.4715 16.4715 17.1265 17.1265 17.2029 17.2029 17.2872 17.2872 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 0.9999 0.9999 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 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 ( 4768 PWs) bands (ev): -11.0995 -11.0995 -10.0823 -10.0823 -9.8623 -9.8623 -9.5721 -9.5721 -9.4887 -9.4887 -9.4107 -9.4107 -9.3222 -9.3222 -9.2220 -9.2220 1.3401 1.3401 1.7109 1.7109 1.7996 1.7996 1.9659 1.9659 2.1251 2.1251 2.5315 2.5315 2.5330 2.5330 3.8138 3.8138 3.9979 3.9979 4.1076 4.1076 4.3299 4.3299 4.5263 4.5263 4.5831 4.5831 4.6192 4.6192 4.9273 4.9273 5.2742 5.2742 5.3847 5.3847 5.4651 5.4651 5.5903 5.5903 5.9460 5.9460 6.0270 6.0270 6.0460 6.0460 6.1882 6.1882 6.2251 6.2251 8.7221 8.7221 8.7482 8.7482 8.9078 8.9078 8.9573 8.9573 9.3804 9.3804 9.4506 9.4506 9.7410 9.7410 9.8238 9.8238 9.9097 9.9097 10.1760 10.1760 13.7308 13.7308 16.1659 16.1659 16.2488 16.2488 16.7842 16.7842 16.7937 16.7937 16.9517 16.9517 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 0.9967 0.9967 0.4039 0.4039 0.0012 0.0012 0.0000 0.0000 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 ( 4790 PWs) bands (ev): -10.7243 -10.7243 -10.3397 -10.3397 -9.9571 -9.9571 -9.7890 -9.7890 -9.4212 -9.4212 -9.4069 -9.4069 -9.2978 -9.2978 -9.2486 -9.2486 1.7400 1.7400 1.8394 1.8394 2.2453 2.2453 2.3920 2.3920 2.7606 2.7606 3.0427 3.0427 3.1662 3.1662 3.2919 3.2919 3.6888 3.6888 3.6965 3.6965 3.8231 3.8231 4.1252 4.1252 4.3661 4.3661 4.4880 4.4880 4.6782 4.6782 4.7734 4.7734 5.4047 5.4047 5.4482 5.4482 5.5555 5.5555 5.5779 5.5779 5.9497 5.9497 6.0312 6.0312 6.0391 6.0391 6.0698 6.0698 8.6640 8.6640 8.7732 8.7732 8.9224 8.9224 9.0168 9.0168 9.2812 9.2812 9.3771 9.3771 9.6063 9.6063 9.7060 9.7060 9.8215 9.8215 9.9648 9.9648 15.1684 15.1684 16.2640 16.2640 16.3257 16.3257 16.6305 16.6305 17.8998 17.8998 17.9573 17.9573 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 0.9997 0.9997 0.4451 0.4451 0.0000 0.0000 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 ( 4768 PWs) bands (ev): -10.8056 -10.8056 -10.3842 -10.3842 -9.8957 -9.8957 -9.5531 -9.5531 -9.5428 -9.5428 -9.3537 -9.3537 -9.3423 -9.3423 -9.2776 -9.2776 1.6755 1.6755 1.7581 1.7581 2.0903 2.0903 2.1980 2.1980 2.8526 2.8526 2.8683 2.8683 2.9291 2.9291 3.2232 3.2232 3.8643 3.8643 3.9501 3.9501 4.0374 4.0374 4.1948 4.1948 4.2760 4.2760 4.5908 4.5908 4.6521 4.6521 4.9661 4.9661 5.2460 5.2460 5.3197 5.3197 5.6424 5.6424 5.9082 5.9082 5.9341 5.9341 6.0063 6.0063 6.0272 6.0272 6.1977 6.1977 8.7080 8.7080 8.8038 8.8038 8.8683 8.8683 8.9846 8.9846 9.2372 9.2372 9.4000 9.4000 9.6292 9.6292 9.7332 9.7332 9.8723 9.8723 10.0780 10.0780 14.9799 14.9799 15.3823 15.3823 16.6261 16.6261 17.3091 17.3091 17.3364 17.3364 17.7185 17.7185 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 0.9981 0.9981 0.0188 0.0188 0.0000 0.0000 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 ( 4790 PWs) bands (ev): -10.7243 -10.7243 -10.3397 -10.3397 -9.9570 -9.9570 -9.7890 -9.7890 -9.4212 -9.4212 -9.4069 -9.4069 -9.2978 -9.2978 -9.2486 -9.2486 1.7400 1.7400 1.8394 1.8394 2.2453 2.2453 2.3920 2.3920 2.7606 2.7606 3.0427 3.0427 3.1662 3.1662 3.2919 3.2919 3.6888 3.6888 3.6965 3.6965 3.8231 3.8231 4.1252 4.1252 4.3661 4.3661 4.4880 4.4880 4.6782 4.6782 4.7734 4.7734 5.4047 5.4047 5.4482 5.4482 5.5555 5.5555 5.5779 5.5779 5.9497 5.9497 6.0312 6.0312 6.0391 6.0391 6.0698 6.0698 8.6640 8.6640 8.7732 8.7732 8.9224 8.9224 9.0168 9.0168 9.2812 9.2812 9.3771 9.3771 9.6063 9.6063 9.7060 9.7060 9.8215 9.8215 9.9648 9.9648 15.1684 15.1684 16.2640 16.2640 16.3257 16.3257 16.6305 16.6305 17.8998 17.8998 17.9573 17.9573 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 0.9997 0.9997 0.4451 0.4451 0.0000 0.0000 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 ( 4802 PWs) bands (ev): -10.5787 -10.5787 -10.4794 -10.4794 -9.9611 -9.9611 -9.6722 -9.6722 -9.6299 -9.6299 -9.4248 -9.4248 -9.2304 -9.2304 -9.2268 -9.2268 1.8284 1.8284 1.8332 1.8332 2.3542 2.3542 2.4686 2.4686 2.9684 2.9684 2.9903 2.9903 3.2244 3.2244 3.3895 3.3895 3.6079 3.6079 3.6957 3.6957 3.7906 3.7906 3.9155 3.9155 4.2850 4.2850 4.5345 4.5345 4.6014 4.6014 4.7631 4.7631 5.3271 5.3271 5.3729 5.3729 5.3897 5.3897 5.5777 5.5777 5.8706 5.8706 5.9821 5.9821 6.0753 6.0753 6.2089 6.2089 8.6671 8.6671 8.7304 8.7304 8.9869 8.9869 9.0389 9.0389 9.2495 9.2495 9.3351 9.3351 9.6171 9.6171 9.6749 9.6749 9.7807 9.7807 9.9817 9.9817 15.6599 15.6599 15.7068 15.7068 16.3068 16.3068 17.4853 17.4853 17.6235 17.6235 18.0873 18.0873 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 0.9416 0.9416 0.0000 0.0000 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 9.8185 ev ! total energy = -481.48958238 Ry Harris-Foulkes estimate = -481.48958238 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.02913442 Ry hartree contribution = 131.90672914 Ry xc contribution = -154.75001407 Ry ewald contribution = -337.61656850 Ry smearing contrib. (-TS) = -0.00059452 Ry convergence has been achieved in 13 iterations Writing output data file Al2NiO4.save init_run : 2.26s CPU 2.36s WALL ( 1 calls) electrons : 77.89s CPU 78.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.15s CPU 67.01s WALL ( 13 calls) sum_band : 10.20s CPU 10.30s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.07s WALL ( 14 calls) newd : 1.46s CPU 1.50s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 513 calls) cegterg : 63.52s CPU 64.32s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.94s WALL ( 247 calls) addusdens : 0.85s CPU 0.85s WALL ( 13 calls) Called by *egterg: h_psi : 38.46s CPU 38.91s WALL ( 1060 calls) s_psi : 3.86s CPU 3.89s WALL ( 1060 calls) g_psi : 0.06s CPU 0.07s WALL ( 794 calls) cdiaghg : 16.85s CPU 16.93s WALL ( 1041 calls) cegterg:over : 2.26s CPU 2.33s WALL ( 794 calls) cegterg:upda : 1.56s CPU 1.72s WALL ( 794 calls) cegterg:last : 0.63s CPU 0.65s WALL ( 250 calls) cdiaghg:chol : 1.10s CPU 1.03s WALL ( 1041 calls) cdiaghg:inve : 0.65s CPU 0.75s WALL ( 1041 calls) cdiaghg:para : 1.35s CPU 1.33s WALL ( 2082 calls) Called by h_psi: h_psi:vloc : 29.58s CPU 30.07s WALL ( 1060 calls) h_psi:vnl : 8.74s CPU 8.73s WALL ( 1060 calls) add_vuspsi : 4.58s CPU 4.61s WALL ( 1060 calls) General routines calbec : 5.65s CPU 5.60s WALL ( 1307 calls) fft : 0.13s CPU 0.15s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 32.35s CPU 32.99s WALL ( 312012 calls) interpolate : 0.04s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 10.94s CPU 11.55s WALL ( 312538 calls) PWSCF : 1m23.74s CPU 1m26.29s WALL This run was terminated on: 18:30: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=