Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:15 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 77 51 14 2691 1460 216 Max 78 52 15 2695 1478 220 Sum 2779 1867 517 96917 52873 7823 bravais-lattice index = 14 lattice parameter (alat) = 11.1747 a.u. unit-cell volume = 986.7077 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 54.0000 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)= 11.174665 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Re 15.00 186.20700 Re( 1.00) Y 11.00 88.90590 Y( 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: 96917 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52873 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 384, 98) NL pseudopotentials 0.65 Mb ( 192, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 384, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.96153, renormalised to 82.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 78.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 12.8 secs total energy = -580.81921641 Ry Harris-Foulkes estimate = -583.59448378 Ry estimated scf accuracy < 3.53340618 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.4 total cpu time spent up to now is 21.9 secs total energy = -580.41854299 Ry Harris-Foulkes estimate = -585.48897383 Ry estimated scf accuracy < 13.56300106 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.7 total cpu time spent up to now is 30.2 secs total energy = -582.91584377 Ry Harris-Foulkes estimate = -583.08354251 Ry estimated scf accuracy < 0.53517992 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 3.6 total cpu time spent up to now is 36.2 secs total energy = -582.99770899 Ry Harris-Foulkes estimate = -583.00791456 Ry estimated scf accuracy < 0.03780987 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 5.5 total cpu time spent up to now is 45.4 secs total energy = -583.00445482 Ry Harris-Foulkes estimate = -583.00955989 Ry estimated scf accuracy < 0.01199500 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.3 total cpu time spent up to now is 52.5 secs total energy = -583.00707982 Ry Harris-Foulkes estimate = -583.00792309 Ry estimated scf accuracy < 0.00202714 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 4.1 total cpu time spent up to now is 58.9 secs total energy = -583.00724863 Ry Harris-Foulkes estimate = -583.00735535 Ry estimated scf accuracy < 0.00018475 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.5 total cpu time spent up to now is 67.8 secs total energy = -583.00733534 Ry Harris-Foulkes estimate = -583.00736055 Ry estimated scf accuracy < 0.00007864 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-08, avg # of iterations = 2.6 total cpu time spent up to now is 73.2 secs total energy = -583.00733545 Ry Harris-Foulkes estimate = -583.00734083 Ry estimated scf accuracy < 0.00001437 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 4.0 total cpu time spent up to now is 80.9 secs total energy = -583.00734266 Ry Harris-Foulkes estimate = -583.00734306 Ry estimated scf accuracy < 0.00000222 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 1.4 total cpu time spent up to now is 85.9 secs total energy = -583.00734241 Ry Harris-Foulkes estimate = -583.00734273 Ry estimated scf accuracy < 0.00000108 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 92.3 secs total energy = -583.00734261 Ry Harris-Foulkes estimate = -583.00734261 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 4.2 total cpu time spent up to now is 100.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.1260 -15.1260 -14.9892 -14.9892 -10.7897 -10.7897 -9.4781 -9.4781 -9.4781 -9.4781 -7.0953 -7.0953 -6.4961 -6.4961 -6.4961 -6.4961 -5.7319 -5.7319 -5.2874 -5.2874 -5.2874 -5.2874 -2.0491 -2.0491 -1.6574 -1.6574 -0.2564 -0.2564 -0.2564 -0.2564 0.3385 0.3385 0.3385 0.3385 5.3689 5.3689 5.3689 5.3689 5.6525 5.6525 6.3429 6.3429 6.5123 6.5123 6.5123 6.5123 7.7564 7.7564 8.3881 8.3881 8.3881 8.3881 9.0096 9.0096 9.0096 9.0096 9.0249 9.0249 9.5148 9.5148 9.7111 9.7111 9.7111 9.7111 10.1219 10.1219 10.1399 10.1399 10.1399 10.1399 12.7948 12.7948 12.7948 12.7948 13.0559 13.0559 14.8041 14.8041 14.8041 14.8041 15.9627 15.9627 16.2713 16.2714 16.2715 16.4508 16.4519 16.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6591 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.1114 -15.1114 -15.0002 -15.0002 -10.7935 -10.7935 -9.4998 -9.4998 -9.4911 -9.4911 -7.0247 -7.0247 -6.4243 -6.4243 -6.3982 -6.3982 -5.8285 -5.8285 -5.4429 -5.4429 -5.4002 -5.4002 -1.9446 -1.9446 -1.6418 -1.6418 -0.1621 -0.1621 -0.0709 -0.0709 0.3235 0.3235 0.3820 0.3820 5.5306 5.5306 5.5446 5.5446 5.8899 5.8899 6.2391 6.2391 6.3729 6.3729 6.4463 6.4463 7.5745 7.5745 8.1117 8.1117 8.2635 8.2635 8.7483 8.7483 8.7596 8.7596 9.0832 9.0832 9.2069 9.2069 9.4141 9.4141 9.4941 9.4941 9.9622 9.9622 9.9850 9.9850 10.0482 10.0482 12.9888 12.9888 13.0820 13.0820 13.3556 13.3556 15.2688 15.2688 15.2784 15.2784 16.0070 16.0070 16.1453 16.1453 16.2427 16.2427 16.5336 16.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9615 0.9615 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 ( 6598 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0629 -28.0629 -28.0628 -28.0628 -15.0745 -15.0745 -15.0313 -15.0313 -10.8001 -10.8001 -9.5365 -9.5365 -9.5117 -9.5117 -6.8509 -6.8509 -6.2447 -6.2447 -6.1671 -6.1671 -6.0417 -6.0417 -5.7524 -5.7524 -5.6551 -5.6551 -1.7564 -1.7564 -1.6407 -1.6407 0.0456 0.0456 0.2461 0.2461 0.2839 0.2839 0.4356 0.4356 5.7639 5.7639 5.8719 5.8719 5.9616 5.9616 6.2856 6.2856 6.3573 6.3573 6.5167 6.5167 7.1095 7.1095 7.6595 7.6595 7.9502 7.9502 8.3833 8.3833 8.4419 8.4419 8.4968 8.4968 9.1447 9.1447 9.2199 9.2199 9.2299 9.2299 9.7029 9.7029 9.7357 9.7357 9.8720 9.8720 13.4183 13.4183 13.5265 13.5265 13.8855 13.8855 15.7457 15.7457 15.8008 15.8008 15.9792 15.9792 16.3709 16.3709 16.4173 16.4173 16.9542 16.9542 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 0.1993 0.1993 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 0.2309-0.0816 ( 6591 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.1114 -15.1114 -15.0002 -15.0002 -10.7935 -10.7935 -9.4998 -9.4998 -9.4911 -9.4911 -7.0247 -7.0247 -6.4243 -6.4243 -6.3982 -6.3982 -5.8285 -5.8285 -5.4429 -5.4429 -5.4002 -5.4002 -1.9446 -1.9446 -1.6418 -1.6418 -0.1621 -0.1621 -0.0709 -0.0709 0.3235 0.3235 0.3820 0.3820 5.5306 5.5306 5.5446 5.5446 5.8899 5.8899 6.2391 6.2391 6.3729 6.3729 6.4463 6.4463 7.5745 7.5745 8.1117 8.1117 8.2635 8.2635 8.7483 8.7483 8.7596 8.7596 9.0832 9.0832 9.2069 9.2069 9.4141 9.4141 9.4941 9.4941 9.9622 9.9622 9.9850 9.9850 10.0482 10.0482 12.9888 12.9888 13.0820 13.0820 13.3556 13.3556 15.2688 15.2688 15.2784 15.2784 16.0070 16.0070 16.1453 16.1453 16.2427 16.2427 16.5336 16.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9615 0.9615 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 ( 6583 PWs) bands (ev): -68.8687 -68.8687 -38.8551 -38.8551 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.1082 -15.1082 -15.0021 -15.0021 -10.7924 -10.7924 -9.5049 -9.5049 -9.4832 -9.4832 -7.0841 -7.0841 -6.4896 -6.4896 -6.2714 -6.2714 -5.8831 -5.8831 -5.4984 -5.4984 -5.3244 -5.3244 -1.9091 -1.9091 -1.6340 -1.6340 -0.1054 -0.1054 -0.0398 -0.0398 0.3605 0.3605 0.3607 0.3607 5.3687 5.3687 5.4887 5.4887 6.1415 6.1415 6.1525 6.1525 6.3620 6.3620 6.4068 6.4068 7.5113 7.5113 8.0817 8.0817 8.2558 8.2558 8.7752 8.7752 8.8554 8.8554 8.8583 8.8583 8.9649 8.9649 9.5006 9.5006 9.6106 9.6106 9.8408 9.8408 9.8713 9.8713 10.1123 10.1123 12.7234 12.7234 13.3267 13.3267 13.5831 13.5831 15.3346 15.3346 15.4321 15.4321 16.0620 16.0620 16.1390 16.1390 16.3387 16.3388 16.6161 16.6161 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 0.9953 0.9953 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 ( 6636 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0629 -28.0629 -15.0828 -15.0828 -15.0221 -15.0221 -10.7942 -10.7942 -9.5175 -9.5175 -9.4998 -9.4998 -7.0427 -7.0427 -6.4016 -6.4016 -6.3160 -6.3160 -5.8506 -5.8506 -5.6288 -5.6288 -5.4634 -5.4634 -1.7541 -1.7541 -1.6174 -1.6174 0.0622 0.0622 0.2402 0.2402 0.3241 0.3241 0.4184 0.4184 5.5283 5.5283 5.5950 5.5950 5.8805 5.8805 6.1832 6.1832 6.2939 6.2939 6.3329 6.3329 7.4178 7.4178 7.8712 7.8712 8.0764 8.0764 8.4448 8.4448 8.5456 8.5456 8.7820 8.7820 9.0085 9.0085 9.2392 9.2392 9.3488 9.3488 9.5690 9.5690 9.6063 9.6063 9.9923 9.9923 12.9508 12.9508 13.6843 13.6843 14.0058 14.0058 15.8848 15.8848 15.9597 15.9597 16.0910 16.0910 16.3316 16.3316 16.4437 16.4437 16.7393 16.7393 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 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0628 -28.0628 -15.0562 -15.0562 -15.0468 -15.0468 -10.7965 -10.7965 -9.5325 -9.5325 -9.5052 -9.5052 -6.9579 -6.9579 -6.4131 -6.4131 -6.1937 -6.1937 -5.9520 -5.9520 -5.7190 -5.7190 -5.5285 -5.5285 -1.6720 -1.6720 -1.6354 -1.6354 0.1818 0.1818 0.2527 0.2527 0.3803 0.3803 0.4185 0.4185 5.5211 5.5211 5.7684 5.7684 5.9324 5.9324 6.1223 6.1223 6.2630 6.2630 6.4233 6.4233 7.2414 7.2414 7.7073 7.7073 7.9851 7.9851 8.3962 8.3962 8.4384 8.4384 8.6594 8.6594 9.0604 9.0604 9.0928 9.0928 9.1352 9.1352 9.5576 9.5576 9.6235 9.6235 9.8079 9.8079 13.4352 13.4352 13.6286 13.6286 14.0236 14.0236 15.8339 15.8339 15.9602 15.9602 16.0972 16.0972 16.7189 16.7189 17.0404 17.0404 17.1204 17.1204 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 0.0670 0.0670 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 ( 6595 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.0909 -15.0909 -15.0163 -15.0163 -10.7959 -10.7959 -9.5239 -9.5239 -9.4957 -9.4957 -7.0008 -7.0008 -6.3589 -6.3589 -6.2097 -6.2097 -5.9805 -5.9805 -5.6926 -5.6926 -5.4120 -5.4120 -1.8148 -1.8148 -1.6249 -1.6249 -0.0133 -0.0133 0.1457 0.1457 0.3232 0.3232 0.4073 0.4073 5.4075 5.4075 5.8509 5.8509 6.0331 6.0331 6.1985 6.1985 6.3445 6.3445 6.4102 6.4102 7.3058 7.3058 7.8286 7.8286 8.1024 8.1024 8.4411 8.4411 8.6688 8.6688 8.7942 8.7942 9.0241 9.0241 9.2051 9.2051 9.4221 9.4221 9.7728 9.7728 9.7991 9.7991 9.9069 9.9069 13.1887 13.1887 13.4034 13.4034 13.7385 13.7385 15.7210 15.7210 15.8599 15.8599 16.0341 16.0341 16.1521 16.1522 16.2591 16.2591 16.8710 16.8710 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 0.4277 0.4277 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 ( 6598 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0629 -28.0629 -28.0628 -28.0628 -15.0745 -15.0745 -15.0313 -15.0313 -10.8001 -10.8001 -9.5365 -9.5365 -9.5117 -9.5117 -6.8509 -6.8509 -6.2447 -6.2447 -6.1671 -6.1671 -6.0417 -6.0417 -5.7524 -5.7524 -5.6551 -5.6551 -1.7564 -1.7564 -1.6407 -1.6407 0.0456 0.0456 0.2461 0.2461 0.2839 0.2839 0.4356 0.4356 5.7639 5.7639 5.8719 5.8719 5.9616 5.9616 6.2856 6.2856 6.3573 6.3573 6.5167 6.5167 7.1095 7.1095 7.6595 7.6595 7.9502 7.9502 8.3833 8.3833 8.4419 8.4419 8.4968 8.4968 9.1447 9.1447 9.2199 9.2199 9.2299 9.2299 9.7029 9.7029 9.7357 9.7357 9.8720 9.8720 13.4183 13.4183 13.5265 13.5265 13.8855 13.8855 15.7457 15.7457 15.8008 15.8008 15.9792 15.9792 16.3709 16.3709 16.4173 16.4173 16.9542 16.9542 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 0.1993 0.1993 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 0.0816 ( 6636 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0629 -28.0629 -15.0828 -15.0828 -15.0221 -15.0221 -10.7942 -10.7942 -9.5175 -9.5175 -9.4998 -9.4998 -7.0427 -7.0427 -6.4016 -6.4016 -6.3160 -6.3160 -5.8506 -5.8506 -5.6288 -5.6288 -5.4634 -5.4634 -1.7541 -1.7541 -1.6174 -1.6174 0.0622 0.0622 0.2402 0.2402 0.3241 0.3241 0.4184 0.4184 5.5283 5.5283 5.5950 5.5950 5.8805 5.8805 6.1832 6.1832 6.2939 6.2939 6.3329 6.3329 7.4178 7.4178 7.8712 7.8712 8.0764 8.0764 8.4448 8.4448 8.5456 8.5456 8.7820 8.7820 9.0085 9.0085 9.2392 9.2392 9.3488 9.3488 9.5690 9.5690 9.6063 9.6063 9.9923 9.9923 12.9508 12.9508 13.6843 13.6843 14.0058 14.0058 15.8848 15.8848 15.9597 15.9597 16.0910 16.0910 16.3316 16.3316 16.4437 16.4437 16.7393 16.7393 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 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 6634 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0630 -28.0630 -28.0629 -28.0629 -15.0788 -15.0788 -15.0229 -15.0229 -10.7868 -10.7868 -9.4939 -9.4939 -9.4915 -9.4915 -7.2199 -7.2199 -6.5149 -6.5149 -6.4790 -6.4790 -5.6918 -5.6918 -5.4656 -5.4656 -5.3803 -5.3803 -1.6778 -1.6778 -1.5953 -1.5953 0.1516 0.1516 0.3603 0.3603 0.3967 0.3967 0.3978 0.3978 5.3172 5.3172 5.3552 5.3552 5.6317 5.6317 5.9569 5.9569 6.1704 6.1704 6.2625 6.2625 7.6366 7.6366 7.9881 7.9881 8.0875 8.0875 8.4382 8.4382 8.7508 8.7508 8.8623 8.8623 8.8646 8.8646 9.2612 9.2612 9.2729 9.2729 9.4271 9.4271 9.5453 9.5453 10.0774 10.0774 12.5405 12.5405 13.9610 13.9610 14.3186 14.3186 16.1436 16.1436 16.1853 16.1853 16.2386 16.2386 16.2900 16.2900 16.5940 16.5940 16.8467 16.8467 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 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0630 -28.0630 -28.0629 -28.0629 -15.0648 -15.0648 -15.0356 -15.0356 -10.7884 -10.7884 -9.5089 -9.5089 -9.4905 -9.4905 -7.1597 -7.1597 -6.5813 -6.5813 -6.3924 -6.3924 -5.7625 -5.7625 -5.4924 -5.4924 -5.3991 -5.3991 -1.6297 -1.6297 -1.6014 -1.6014 0.2306 0.2306 0.3472 0.3472 0.4069 0.4069 0.4372 0.4372 5.2776 5.2776 5.4950 5.4950 5.6859 5.6859 6.0100 6.0100 6.0709 6.0709 6.2257 6.2257 7.5383 7.5383 7.8754 7.8754 7.9646 7.9646 8.3760 8.3760 8.8100 8.8100 8.9661 8.9661 9.0485 9.0485 9.1873 9.1873 9.1979 9.1979 9.2411 9.2411 9.3011 9.3011 9.9855 9.9855 12.8594 12.8594 13.9036 13.9036 14.2761 14.2761 16.1596 16.1596 16.1899 16.1899 16.3878 16.3878 16.6283 16.6283 16.6978 16.6978 17.0770 17.0770 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 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0628 -28.0628 -15.0562 -15.0562 -15.0468 -15.0468 -10.7965 -10.7965 -9.5325 -9.5325 -9.5052 -9.5052 -6.9579 -6.9579 -6.4131 -6.4131 -6.1937 -6.1937 -5.9520 -5.9520 -5.7190 -5.7190 -5.5285 -5.5285 -1.6720 -1.6720 -1.6354 -1.6354 0.1818 0.1818 0.2527 0.2527 0.3803 0.3803 0.4185 0.4185 5.5211 5.5211 5.7684 5.7684 5.9324 5.9324 6.1223 6.1223 6.2630 6.2630 6.4233 6.4233 7.2414 7.2414 7.7073 7.7073 7.9851 7.9851 8.3962 8.3962 8.4384 8.4384 8.6594 8.6594 9.0604 9.0604 9.0928 9.0928 9.1352 9.1352 9.5576 9.5576 9.6235 9.6235 9.8079 9.8079 13.4352 13.4352 13.6286 13.6286 14.0236 14.0236 15.8339 15.8339 15.9602 15.9602 16.0972 16.0972 16.7189 16.7189 17.0404 17.0404 17.1204 17.1204 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 0.0670 0.0670 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 ( 6636 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0629 -28.0629 -15.0828 -15.0828 -15.0221 -15.0221 -10.7942 -10.7942 -9.5175 -9.5175 -9.4998 -9.4998 -7.0427 -7.0427 -6.4016 -6.4016 -6.3160 -6.3160 -5.8506 -5.8506 -5.6288 -5.6288 -5.4634 -5.4634 -1.7541 -1.7541 -1.6174 -1.6174 0.0622 0.0622 0.2402 0.2402 0.3241 0.3241 0.4184 0.4184 5.5283 5.5283 5.5950 5.5950 5.8805 5.8805 6.1832 6.1832 6.2939 6.2939 6.3329 6.3329 7.4178 7.4178 7.8712 7.8712 8.0764 8.0764 8.4448 8.4448 8.5456 8.5456 8.7820 8.7820 9.0085 9.0085 9.2392 9.2392 9.3488 9.3488 9.5690 9.5690 9.6063 9.6063 9.9923 9.9923 12.9508 12.9508 13.6843 13.6843 14.0058 14.0058 15.8848 15.8848 15.9597 15.9597 16.0910 16.0910 16.3316 16.3316 16.4437 16.4437 16.7393 16.7393 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6595 PWs) bands (ev): -68.8687 -68.8687 -38.8552 -38.8552 -29.5214 -29.5214 -28.0628 -28.0628 -28.0628 -28.0628 -15.0909 -15.0909 -15.0163 -15.0163 -10.7959 -10.7959 -9.5239 -9.5239 -9.4957 -9.4957 -7.0008 -7.0008 -6.3589 -6.3589 -6.2097 -6.2097 -5.9805 -5.9805 -5.6926 -5.6926 -5.4120 -5.4120 -1.8148 -1.8148 -1.6249 -1.6249 -0.0133 -0.0133 0.1457 0.1457 0.3232 0.3232 0.4073 0.4073 5.4075 5.4075 5.8509 5.8509 6.0331 6.0331 6.1985 6.1985 6.3445 6.3445 6.4102 6.4102 7.3058 7.3058 7.8286 7.8286 8.1024 8.1024 8.4411 8.4411 8.6688 8.6688 8.7942 8.7942 9.0241 9.0241 9.2051 9.2051 9.4221 9.4221 9.7728 9.7728 9.7991 9.7991 9.9069 9.9069 13.1887 13.1887 13.4034 13.4034 13.7385 13.7385 15.7210 15.7210 15.8599 15.8599 16.0341 16.0341 16.1521 16.1521 16.2591 16.2591 16.8710 16.8710 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 0.4277 0.4277 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 ( 6623 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0630 -28.0630 -28.0629 -28.0629 -15.0624 -15.0624 -15.0390 -15.0390 -10.7915 -10.7915 -9.5216 -9.5216 -9.4927 -9.4927 -7.0913 -7.0913 -6.5339 -6.5339 -6.2783 -6.2783 -5.9028 -5.9028 -5.5424 -5.5424 -5.4296 -5.4296 -1.6502 -1.6502 -1.6082 -1.6082 0.2160 0.2160 0.3258 0.3258 0.3833 0.3833 0.4197 0.4197 5.3162 5.3162 5.6243 5.6243 5.8063 5.8063 6.0155 6.0155 6.2258 6.2258 6.2833 6.2833 7.3882 7.3882 7.8108 7.8108 7.9335 7.9335 8.5120 8.5120 8.6451 8.6451 8.8457 8.8457 8.9433 8.9433 9.0954 9.0954 9.2032 9.2032 9.2770 9.2770 9.6254 9.6254 9.8630 9.8630 13.1625 13.1625 13.6739 13.6739 14.2053 14.2053 16.0373 16.0373 16.0936 16.0936 16.4136 16.4136 16.6457 16.6457 16.8083 16.8083 17.2271 17.2272 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 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0629 -28.0629 -28.0628 -28.0628 -15.0562 -15.0562 -15.0468 -15.0468 -10.7965 -10.7965 -9.5325 -9.5325 -9.5052 -9.5052 -6.9579 -6.9579 -6.4131 -6.4131 -6.1937 -6.1937 -5.9520 -5.9520 -5.7190 -5.7190 -5.5285 -5.5285 -1.6720 -1.6720 -1.6354 -1.6354 0.1818 0.1818 0.2527 0.2527 0.3803 0.3803 0.4185 0.4185 5.5211 5.5211 5.7684 5.7684 5.9324 5.9324 6.1223 6.1223 6.2630 6.2630 6.4233 6.4233 7.2414 7.2414 7.7073 7.7073 7.9851 7.9851 8.3962 8.3962 8.4384 8.4384 8.6594 8.6594 9.0604 9.0604 9.0928 9.0928 9.1352 9.1352 9.5576 9.5576 9.6235 9.6235 9.8079 9.8079 13.4352 13.4352 13.6286 13.6286 14.0236 14.0236 15.8339 15.8339 15.9602 15.9602 16.0972 16.0972 16.7189 16.7189 17.0404 17.0404 17.1204 17.1204 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 0.0670 0.0670 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 ( 6623 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0630 -28.0630 -28.0629 -28.0629 -15.0624 -15.0624 -15.0390 -15.0390 -10.7915 -10.7915 -9.5216 -9.5216 -9.4927 -9.4927 -7.0913 -7.0913 -6.5339 -6.5339 -6.2783 -6.2783 -5.9028 -5.9028 -5.5424 -5.5424 -5.4296 -5.4296 -1.6502 -1.6502 -1.6082 -1.6082 0.2160 0.2160 0.3258 0.3258 0.3833 0.3833 0.4197 0.4197 5.3162 5.3162 5.6243 5.6243 5.8063 5.8063 6.0155 6.0155 6.2258 6.2258 6.2833 6.2833 7.3882 7.3882 7.8108 7.8108 7.9335 7.9335 8.5120 8.5120 8.6451 8.6451 8.8457 8.8457 8.9433 8.9433 9.0954 9.0954 9.2032 9.2032 9.2770 9.2770 9.6254 9.6254 9.8630 9.8630 13.1625 13.1625 13.6739 13.6739 14.2053 14.2053 16.0373 16.0373 16.0936 16.0936 16.4136 16.4136 16.6457 16.6457 16.8083 16.8083 17.2271 17.2272 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 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 6615 PWs) bands (ev): -68.8688 -68.8688 -38.8552 -38.8552 -29.5213 -29.5213 -28.0630 -28.0630 -28.0629 -28.0629 -15.0648 -15.0648 -15.0356 -15.0356 -10.7884 -10.7884 -9.5089 -9.5089 -9.4905 -9.4905 -7.1597 -7.1597 -6.5813 -6.5813 -6.3924 -6.3924 -5.7625 -5.7625 -5.4924 -5.4924 -5.3991 -5.3991 -1.6297 -1.6297 -1.6014 -1.6014 0.2306 0.2306 0.3472 0.3472 0.4069 0.4069 0.4372 0.4372 5.2776 5.2776 5.4950 5.4950 5.6859 5.6859 6.0100 6.0100 6.0709 6.0709 6.2257 6.2257 7.5383 7.5383 7.8754 7.8754 7.9646 7.9646 8.3760 8.3760 8.8100 8.8100 8.9661 8.9661 9.0485 9.0485 9.1873 9.1873 9.1979 9.1979 9.2411 9.2411 9.3011 9.3011 9.9855 9.9855 12.8594 12.8594 13.9036 13.9036 14.2761 14.2761 16.1596 16.1596 16.1899 16.1899 16.3878 16.3878 16.6283 16.6283 16.6978 16.6978 17.0770 17.0770 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 0.0000 0.0000 the Fermi energy is 13.3994 ev ! total energy = -583.00734262 Ry Harris-Foulkes estimate = -583.00734262 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.66416560 Ry hartree contribution = 130.14767088 Ry xc contribution = -143.81237075 Ry ewald contribution = -406.67816382 Ry smearing contrib. (-TS) = -0.00031332 Ry convergence has been achieved in 13 iterations Writing output data file Ba2YReO6.save init_run : 2.43s CPU 2.52s WALL ( 1 calls) electrons : 93.36s CPU 94.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 1.98s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 79.43s CPU 80.24s WALL ( 13 calls) sum_band : 12.14s CPU 12.26s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 1.69s CPU 1.71s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.21s WALL ( 513 calls) cegterg : 76.91s CPU 77.69s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.42s WALL ( 247 calls) addusdens : 1.32s CPU 1.33s WALL ( 13 calls) Called by *egterg: h_psi : 47.54s CPU 48.07s WALL ( 1220 calls) s_psi : 3.24s CPU 3.29s WALL ( 1220 calls) g_psi : 0.13s CPU 0.10s WALL ( 954 calls) cdiaghg : 19.22s CPU 19.41s WALL ( 1201 calls) cegterg:over : 3.01s CPU 2.97s WALL ( 954 calls) cegterg:upda : 2.51s CPU 2.56s WALL ( 954 calls) cegterg:last : 0.82s CPU 0.84s WALL ( 247 calls) cdiaghg:chol : 1.14s CPU 1.16s WALL ( 1201 calls) cdiaghg:inve : 0.79s CPU 0.84s WALL ( 1201 calls) cdiaghg:para : 1.60s CPU 1.52s WALL ( 2402 calls) Called by h_psi: h_psi:vloc : 40.71s CPU 41.24s WALL ( 1220 calls) h_psi:vnl : 6.67s CPU 6.66s WALL ( 1220 calls) add_vuspsi : 3.67s CPU 3.53s WALL ( 1220 calls) General routines calbec : 4.02s CPU 4.24s WALL ( 1467 calls) fft : 0.21s CPU 0.17s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 45.11s CPU 45.70s WALL ( 314744 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 14.22s CPU 14.44s WALL ( 315270 calls) PWSCF : 1m41.06s CPU 1m43.58s WALL This run was terminated on: 14:19:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=