Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 92 25 3543 3543 504 Max 94 94 26 3545 3545 507 Sum 3343 3343 925 127557 127557 18197 bravais-lattice index = 14 lattice parameter (alat) = 10.8480 a.u. unit-cell volume = 902.6758 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.847981 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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) Li 3.00 6.94100 Li( 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: 127557 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 904, 88) NL pseudopotentials 1.39 Mb ( 452, 202) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3545) G-vector shells 0.01 Mb ( 768) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 904, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.54 Mb ( 202, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.96099, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 16.8 secs total energy = -511.38090301 Ry Harris-Foulkes estimate = -515.10667319 Ry estimated scf accuracy < 4.63498430 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.4 secs total energy = -510.18204844 Ry Harris-Foulkes estimate = -519.27244894 Ry estimated scf accuracy < 26.89425726 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-03, avg # of iterations = 4.5 total cpu time spent up to now is 39.8 secs total energy = -514.13138761 Ry Harris-Foulkes estimate = -514.27605304 Ry estimated scf accuracy < 0.43138018 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.5 total cpu time spent up to now is 48.8 secs total energy = -514.20648499 Ry Harris-Foulkes estimate = -514.22664988 Ry estimated scf accuracy < 0.06004176 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-05, avg # of iterations = 5.3 total cpu time spent up to now is 60.2 secs total energy = -514.22600120 Ry Harris-Foulkes estimate = -514.22833517 Ry estimated scf accuracy < 0.00481080 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-06, avg # of iterations = 6.8 total cpu time spent up to now is 74.1 secs total energy = -514.22731920 Ry Harris-Foulkes estimate = -514.22797992 Ry estimated scf accuracy < 0.00122058 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 4.2 total cpu time spent up to now is 83.9 secs total energy = -514.22749659 Ry Harris-Foulkes estimate = -514.22752450 Ry estimated scf accuracy < 0.00006689 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 3.7 total cpu time spent up to now is 95.1 secs total energy = -514.22751028 Ry Harris-Foulkes estimate = -514.22752195 Ry estimated scf accuracy < 0.00002374 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 103.3 secs total energy = -514.22751210 Ry Harris-Foulkes estimate = -514.22751314 Ry estimated scf accuracy < 0.00000197 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 4.4 total cpu time spent up to now is 115.3 secs total energy = -514.22751482 Ry Harris-Foulkes estimate = -514.22751525 Ry estimated scf accuracy < 0.00000175 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -514.22751468 Ry Harris-Foulkes estimate = -514.22751485 Ry estimated scf accuracy < 0.00000093 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.4 total cpu time spent up to now is 131.2 secs total energy = -514.22751470 Ry Harris-Foulkes estimate = -514.22751478 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.6 total cpu time spent up to now is 139.8 secs total energy = -514.22751472 Ry Harris-Foulkes estimate = -514.22751472 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 4.2 total cpu time spent up to now is 150.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16049 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1120 -31.1120 -31.1120 -31.1120 -15.9212 -15.9212 -15.7094 -15.7094 -8.2691 -8.2691 -7.5852 -7.5852 -7.5852 -7.5852 -7.2025 -7.2025 -6.9224 -6.9224 -6.9224 -6.9224 -2.9238 -2.9238 -2.4380 -2.4380 -1.2052 -1.2052 -1.2052 -1.2052 -0.4797 -0.4797 -0.4797 -0.4797 4.4120 4.4120 4.7569 4.7569 4.7569 4.7569 5.1554 5.1554 5.3555 5.3555 5.3555 5.3555 6.2688 6.2688 6.8638 6.8638 6.8638 6.8638 7.9053 7.9053 7.9053 7.9053 7.9210 7.9210 8.5898 8.5898 8.7455 8.7455 8.7455 8.7455 9.0150 9.0150 9.0333 9.0333 9.0333 9.0333 11.3194 11.3194 11.3194 11.3194 11.6496 11.6496 14.1189 14.1189 14.1189 14.1189 15.7472 15.7472 15.7525 15.7525 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 0.0000 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 ( 15947 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1120 -31.1120 -31.1120 -31.1120 -15.8958 -15.8958 -15.7253 -15.7253 -8.3047 -8.3047 -7.6272 -7.6272 -7.6248 -7.6248 -7.2293 -7.2293 -6.9752 -6.9752 -6.8924 -6.8924 -2.7838 -2.7838 -2.4032 -2.4032 -1.0841 -1.0841 -0.9573 -0.9573 -0.4862 -0.4862 -0.3894 -0.3894 4.5524 4.5524 4.6053 4.6053 4.6074 4.6074 5.0203 5.0203 5.1521 5.1521 5.2370 5.2370 6.2514 6.2514 6.8391 6.8391 7.0702 7.0702 7.7089 7.7089 7.7260 7.7260 7.9852 7.9852 8.2423 8.2423 8.5623 8.5623 8.6327 8.6327 8.8745 8.8745 8.9247 8.9247 8.9358 8.9358 11.3079 11.3079 11.3859 11.3859 11.7237 11.7237 14.6181 14.6181 14.6287 14.6287 15.9857 15.9857 16.0168 16.0171 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 0.0000 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 ( 15973 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1121 -31.1121 -31.1120 -31.1120 -15.8351 -15.8351 -15.7704 -15.7704 -8.3620 -8.3620 -7.6866 -7.6866 -7.6824 -7.6824 -7.3260 -7.3260 -7.0021 -7.0021 -6.8502 -6.8502 -2.5366 -2.5366 -2.3790 -2.3790 -0.8276 -0.8276 -0.5493 -0.5493 -0.4670 -0.4670 -0.2673 -0.2673 4.2500 4.2500 4.3715 4.3715 4.4811 4.4811 4.9720 4.9720 5.0517 5.0517 5.1584 5.1584 5.9383 5.9383 7.0480 7.0480 7.3094 7.3094 7.4260 7.4260 7.5152 7.5152 7.5707 7.5707 8.1507 8.1507 8.4636 8.4636 8.5106 8.5106 8.6016 8.6016 8.7021 8.7021 8.7408 8.7408 11.2902 11.2902 11.4534 11.4534 11.8032 11.8032 15.7004 15.7004 15.7839 15.7839 16.2006 16.2006 16.3079 16.3080 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 0.0000 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 ( 15947 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1120 -31.1120 -31.1120 -31.1120 -15.8958 -15.8958 -15.7253 -15.7253 -8.3047 -8.3047 -7.6272 -7.6272 -7.6248 -7.6248 -7.2293 -7.2293 -6.9752 -6.9752 -6.8924 -6.8924 -2.7838 -2.7838 -2.4032 -2.4032 -1.0841 -1.0841 -0.9573 -0.9573 -0.4862 -0.4862 -0.3894 -0.3894 4.5524 4.5524 4.6053 4.6053 4.6074 4.6074 5.0203 5.0203 5.1521 5.1521 5.2370 5.2370 6.2514 6.2514 6.8391 6.8391 7.0702 7.0702 7.7089 7.7089 7.7260 7.7260 7.9852 7.9852 8.2423 8.2423 8.5623 8.5623 8.6327 8.6327 8.8745 8.8745 8.9247 8.9247 8.9358 8.9358 11.3079 11.3079 11.3859 11.3859 11.7237 11.7237 14.6181 14.6181 14.6287 14.6287 15.9857 15.9857 16.0168 16.0170 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 0.0000 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 ( 15953 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1120 -31.1120 -31.1120 -31.1120 -15.8895 -15.8895 -15.7281 -15.7281 -8.3213 -8.3213 -7.6905 -7.6905 -7.5766 -7.5766 -7.2270 -7.2270 -6.9837 -6.9837 -6.9127 -6.9127 -2.7344 -2.7344 -2.3876 -2.3876 -0.9992 -0.9992 -0.9250 -0.9250 -0.4310 -0.4310 -0.4096 -0.4096 4.3673 4.3673 4.6984 4.6984 4.7147 4.7147 4.9670 4.9670 5.1363 5.1363 5.1423 5.1423 6.3067 6.3067 6.7558 6.7558 7.0145 7.0145 7.6422 7.6422 7.8566 7.8566 7.8568 7.8568 8.2783 8.2783 8.4672 8.4672 8.4819 8.4819 8.7877 8.7877 8.8412 8.8412 9.0035 9.0035 11.1758 11.1758 11.4903 11.4903 11.8132 11.8132 14.7228 14.7228 14.8107 14.8107 15.6274 15.6274 16.4689 16.4704 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 0.0000 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 ( 15945 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8468 -15.8468 -15.7568 -15.7568 -8.3751 -8.3751 -7.7597 -7.7597 -7.6204 -7.6204 -7.2639 -7.2639 -7.0273 -7.0273 -6.8922 -6.8922 -2.5251 -2.5251 -2.3470 -2.3470 -0.7804 -0.7804 -0.5417 -0.5417 -0.4462 -0.4462 -0.2998 -0.2998 4.1673 4.1673 4.4319 4.4319 4.6530 4.6530 4.8721 4.8721 4.9768 4.9768 5.1445 5.1445 6.1986 6.1986 6.7357 6.7357 7.1781 7.1781 7.4465 7.4465 7.6808 7.6808 7.7577 7.7577 7.9775 7.9775 8.2874 8.2874 8.3607 8.3607 8.5353 8.5353 8.6269 8.6269 8.8748 8.8748 11.1637 11.1637 11.5552 11.5552 11.9122 11.9122 15.5003 15.5003 15.7307 15.7307 15.8832 15.8832 16.7889 16.7889 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 0.0000 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 ( 15911 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8061 -15.8061 -15.7922 -15.7922 -8.3875 -8.3875 -7.7694 -7.7694 -7.6856 -7.6856 -7.2729 -7.2729 -7.0146 -7.0146 -6.8897 -6.8897 -2.4194 -2.4194 -2.3607 -2.3607 -0.6398 -0.6398 -0.5160 -0.5160 -0.3421 -0.3421 -0.2880 -0.2880 4.1761 4.1761 4.2796 4.2796 4.4617 4.4617 4.7667 4.7667 4.9314 4.9314 5.2780 5.2780 6.1659 6.1659 6.9158 6.9158 7.1943 7.1943 7.4410 7.4410 7.4883 7.4883 7.5303 7.5303 8.0169 8.0169 8.1779 8.1779 8.4613 8.4613 8.5016 8.5016 8.5262 8.5262 8.6912 8.6912 11.3005 11.3005 11.4891 11.4891 11.8814 11.8814 15.9949 15.9949 16.2894 16.2894 16.3808 16.3808 16.6308 16.6308 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 0.0000 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 ( 15939 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8610 -15.8610 -15.7482 -15.7482 -8.3481 -8.3481 -7.6861 -7.6861 -7.6748 -7.6748 -7.2417 -7.2417 -7.0204 -7.0204 -6.8783 -6.8783 -2.6088 -2.6088 -2.3646 -2.3646 -0.8850 -0.8850 -0.6671 -0.6671 -0.4612 -0.4612 -0.3276 -0.3276 4.3769 4.3769 4.4478 4.4478 4.7256 4.7256 4.7504 4.7504 5.0704 5.0704 5.0945 5.0945 6.3062 6.3062 6.6913 6.6913 7.2947 7.2947 7.4744 7.4744 7.7019 7.7019 7.9313 7.9313 7.9530 7.9530 8.2672 8.2672 8.4619 8.4619 8.7083 8.7083 8.7870 8.7870 8.7999 8.7999 11.3190 11.3190 11.4375 11.4375 11.8042 11.8042 15.2140 15.2140 15.4676 15.4676 16.0652 16.0652 16.3397 16.3397 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 0.0000 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 ( 15973 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8323 -33.8323 -31.1121 -31.1121 -31.1120 -31.1120 -15.8351 -15.8351 -15.7704 -15.7704 -8.3620 -8.3620 -7.6866 -7.6866 -7.6824 -7.6824 -7.3260 -7.3260 -7.0021 -7.0021 -6.8502 -6.8502 -2.5366 -2.5366 -2.3790 -2.3790 -0.8276 -0.8276 -0.5493 -0.5493 -0.4670 -0.4670 -0.2673 -0.2673 4.2500 4.2500 4.3715 4.3715 4.4811 4.4811 4.9720 4.9720 5.0517 5.0517 5.1584 5.1584 5.9383 5.9383 7.0480 7.0480 7.3094 7.3094 7.4260 7.4260 7.5152 7.5152 7.5707 7.5707 8.1507 8.1507 8.4636 8.4636 8.5106 8.5106 8.6016 8.6016 8.7021 8.7021 8.7408 8.7408 11.2902 11.2902 11.4534 11.4534 11.8032 11.8032 15.7004 15.7004 15.7839 15.7839 16.2006 16.2006 16.3079 16.3079 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 0.0000 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 ( 15945 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8468 -15.8468 -15.7568 -15.7568 -8.3751 -8.3751 -7.7597 -7.7597 -7.6204 -7.6204 -7.2639 -7.2639 -7.0273 -7.0273 -6.8922 -6.8922 -2.5251 -2.5251 -2.3470 -2.3470 -0.7804 -0.7804 -0.5417 -0.5417 -0.4462 -0.4462 -0.2998 -0.2998 4.1673 4.1673 4.4319 4.4319 4.6530 4.6530 4.8721 4.8721 4.9768 4.9768 5.1445 5.1445 6.1986 6.1986 6.7357 6.7357 7.1781 7.1781 7.4465 7.4465 7.6808 7.6808 7.7577 7.7577 7.9775 7.9775 8.2874 8.2874 8.3607 8.3607 8.5353 8.5353 8.6269 8.6269 8.8748 8.8748 11.1637 11.1637 11.5552 11.5552 11.9122 11.9122 15.5003 15.5003 15.7307 15.7307 15.8832 15.8832 16.7889 16.7889 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 0.0000 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 ( 15916 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1122 -31.1122 -31.1121 -31.1121 -15.8370 -15.8370 -15.7581 -15.7581 -8.4274 -8.4274 -7.8032 -7.8032 -7.5626 -7.5626 -7.2831 -7.2831 -7.0764 -7.0764 -6.9136 -6.9136 -2.4165 -2.4165 -2.3065 -2.3065 -0.6389 -0.6389 -0.3923 -0.3923 -0.3424 -0.3424 -0.2972 -0.2972 3.9480 3.9480 4.2473 4.2473 4.7677 4.7677 4.7845 4.7845 4.9529 4.9529 5.3717 5.3717 6.1776 6.1776 6.4722 6.4722 7.0630 7.0630 7.2666 7.2666 7.4859 7.4859 7.9567 7.9567 7.9687 7.9687 8.1617 8.1617 8.1989 8.1989 8.3523 8.3523 8.4430 8.4430 8.9650 8.9650 10.9071 10.9071 11.7323 11.7323 12.1015 12.1015 15.5427 15.5427 15.7389 15.7389 16.1830 16.1830 17.0116 17.0121 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 0.0000 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 ( 15938 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1122 -31.1122 -31.1121 -31.1121 -15.8158 -15.8158 -15.7760 -15.7760 -8.4281 -8.4281 -7.8302 -7.8302 -7.6188 -7.6188 -7.2604 -7.2604 -7.0410 -7.0410 -6.9363 -6.9363 -2.3507 -2.3507 -2.3111 -2.3111 -0.5308 -0.5308 -0.3914 -0.3914 -0.3140 -0.3140 -0.2651 -0.2651 3.9637 3.9637 4.2017 4.2017 4.6209 4.6209 4.6664 4.6664 4.8661 4.8661 5.4549 5.4549 6.3063 6.3063 6.6434 6.6434 6.9329 6.9329 7.2965 7.2965 7.4323 7.4323 7.8149 7.8149 7.9865 7.9865 8.0601 8.0601 8.2366 8.2366 8.2810 8.2810 8.3506 8.3506 8.8664 8.8664 11.0402 11.0402 11.6788 11.6788 12.0614 12.0614 15.7416 15.7416 16.1387 16.1387 16.7050 16.7050 16.7788 16.7788 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 0.0000 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 ( 15911 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8061 -15.8061 -15.7922 -15.7922 -8.3875 -8.3875 -7.7694 -7.7694 -7.6856 -7.6856 -7.2729 -7.2729 -7.0146 -7.0146 -6.8897 -6.8897 -2.4194 -2.4194 -2.3607 -2.3607 -0.6398 -0.6398 -0.5160 -0.5160 -0.3421 -0.3421 -0.2880 -0.2880 4.1761 4.1761 4.2796 4.2796 4.4617 4.4617 4.7667 4.7667 4.9314 4.9314 5.2780 5.2780 6.1659 6.1659 6.9158 6.9158 7.1943 7.1943 7.4410 7.4410 7.4883 7.4883 7.5303 7.5303 8.0169 8.0169 8.1779 8.1779 8.4613 8.4613 8.5016 8.5016 8.5262 8.5262 8.6912 8.6912 11.3005 11.3005 11.4891 11.4891 11.8814 11.8814 15.9949 15.9949 16.2894 16.2894 16.3808 16.3808 16.6308 16.6309 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 0.0000 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 ( 15945 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8468 -15.8468 -15.7568 -15.7568 -8.3751 -8.3751 -7.7597 -7.7597 -7.6204 -7.6204 -7.2639 -7.2639 -7.0273 -7.0273 -6.8922 -6.8922 -2.5251 -2.5251 -2.3470 -2.3470 -0.7804 -0.7804 -0.5417 -0.5417 -0.4462 -0.4462 -0.2998 -0.2998 4.1673 4.1673 4.4319 4.4319 4.6530 4.6530 4.8721 4.8721 4.9768 4.9768 5.1445 5.1445 6.1986 6.1986 6.7357 6.7357 7.1781 7.1781 7.4465 7.4465 7.6808 7.6808 7.7577 7.7577 7.9775 7.9775 8.2874 8.2874 8.3607 8.3607 8.5353 8.5353 8.6269 8.6269 8.8748 8.8748 11.1637 11.1637 11.5552 11.5552 11.9122 11.9122 15.5003 15.5003 15.7307 15.7307 15.8832 15.8832 16.7889 16.7889 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 0.0000 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 ( 15939 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8610 -15.8610 -15.7482 -15.7482 -8.3481 -8.3481 -7.6861 -7.6861 -7.6748 -7.6748 -7.2417 -7.2417 -7.0204 -7.0204 -6.8783 -6.8783 -2.6088 -2.6088 -2.3646 -2.3646 -0.8850 -0.8850 -0.6671 -0.6671 -0.4612 -0.4612 -0.3276 -0.3276 4.3769 4.3769 4.4478 4.4478 4.7256 4.7256 4.7504 4.7504 5.0704 5.0704 5.0945 5.0945 6.3062 6.3062 6.6913 6.6913 7.2947 7.2947 7.4744 7.4744 7.7019 7.7019 7.9313 7.9313 7.9530 7.9530 8.2672 8.2672 8.4619 8.4619 8.7083 8.7083 8.7870 8.7870 8.7999 8.7999 11.3190 11.3190 11.4375 11.4375 11.8042 11.8042 15.2140 15.2140 15.4676 15.4676 16.0652 16.0652 16.3397 16.3397 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 0.0000 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 ( 15922 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1121 -31.1121 -15.8139 -15.8139 -15.7803 -15.7803 -8.4073 -8.4073 -7.8301 -7.8301 -7.6395 -7.6395 -7.2456 -7.2456 -7.0235 -7.0235 -6.9327 -6.9327 -2.3806 -2.3806 -2.3229 -2.3229 -0.5612 -0.5612 -0.4187 -0.4187 -0.3509 -0.3509 -0.2913 -0.2913 4.0607 4.0607 4.2942 4.2942 4.5450 4.5450 4.6302 4.6302 4.8764 4.8764 5.3795 5.3795 6.3608 6.3608 6.6640 6.6640 6.9863 6.9863 7.4928 7.4928 7.6214 7.6214 7.7049 7.7049 7.8725 7.8725 7.9365 7.9365 8.2461 8.2461 8.3461 8.3461 8.5587 8.5587 8.7607 8.7607 11.2248 11.2248 11.5255 11.5255 12.0041 12.0041 15.9243 15.9243 16.1155 16.1155 16.6363 16.6363 16.7726 16.7726 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 0.0000 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 ( 15911 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1120 -31.1120 -15.8061 -15.8061 -15.7922 -15.7922 -8.3875 -8.3875 -7.7694 -7.7694 -7.6856 -7.6856 -7.2729 -7.2729 -7.0146 -7.0146 -6.8897 -6.8897 -2.4194 -2.4194 -2.3607 -2.3607 -0.6398 -0.6398 -0.5160 -0.5160 -0.3421 -0.3421 -0.2880 -0.2880 4.1761 4.1761 4.2796 4.2796 4.4617 4.4617 4.7667 4.7667 4.9314 4.9314 5.2780 5.2780 6.1659 6.1659 6.9158 6.9158 7.1943 7.1943 7.4410 7.4410 7.4883 7.4883 7.5303 7.5303 8.0169 8.0169 8.1779 8.1779 8.4613 8.4613 8.5016 8.5016 8.5262 8.5262 8.6912 8.6912 11.3005 11.3005 11.4891 11.4891 11.8814 11.8814 15.9949 15.9949 16.2894 16.2894 16.3808 16.3808 16.6308 16.6308 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 0.0000 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 ( 15922 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1121 -31.1121 -31.1121 -31.1121 -15.8139 -15.8139 -15.7803 -15.7803 -8.4073 -8.4073 -7.8301 -7.8301 -7.6395 -7.6395 -7.2456 -7.2456 -7.0235 -7.0235 -6.9327 -6.9327 -2.3806 -2.3806 -2.3229 -2.3229 -0.5612 -0.5612 -0.4187 -0.4187 -0.3509 -0.3509 -0.2913 -0.2913 4.0607 4.0607 4.2942 4.2942 4.5450 4.5450 4.6302 4.6302 4.8764 4.8764 5.3795 5.3795 6.3608 6.3608 6.6640 6.6640 6.9863 6.9863 7.4928 7.4928 7.6214 7.6214 7.7049 7.7049 7.8725 7.8725 7.9365 7.9365 8.2461 8.2461 8.3461 8.3461 8.5587 8.5587 8.7607 8.7607 11.2248 11.2248 11.5255 11.5255 12.0041 12.0041 15.9243 15.9243 16.1155 16.1155 16.6364 16.6364 16.7726 16.7726 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 0.0000 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 ( 15938 PWs) bands (ev): -72.2065 -72.2065 -42.0625 -42.0625 -33.8322 -33.8322 -31.1122 -31.1122 -31.1121 -31.1121 -15.8158 -15.8158 -15.7760 -15.7760 -8.4281 -8.4281 -7.8302 -7.8302 -7.6188 -7.6188 -7.2604 -7.2604 -7.0410 -7.0410 -6.9363 -6.9363 -2.3507 -2.3507 -2.3111 -2.3111 -0.5308 -0.5308 -0.3914 -0.3914 -0.3140 -0.3140 -0.2651 -0.2651 3.9637 3.9637 4.2017 4.2017 4.6209 4.6209 4.6664 4.6664 4.8661 4.8661 5.4549 5.4549 6.3063 6.3063 6.6434 6.6434 6.9329 6.9329 7.2965 7.2965 7.4323 7.4323 7.8149 7.8149 7.9865 7.9865 8.0601 8.0601 8.2366 8.2366 8.2810 8.2810 8.3506 8.3506 8.8664 8.8664 11.0402 11.0402 11.6788 11.6788 12.0614 12.0614 15.7416 15.7416 16.1387 16.1387 16.7050 16.7050 16.7788 16.7788 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 0.0000 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 10.0649 ev ! total energy = -514.22751473 Ry Harris-Foulkes estimate = -514.22751473 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.79422956 Ry hartree contribution = 117.09513796 Ry xc contribution = -129.02461662 Ry ewald contribution = -350.50380651 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ba2LiReO6.save init_run : 3.16s CPU 3.34s WALL ( 1 calls) electrons : 141.05s CPU 143.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 2.76s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 122.32s CPU 123.37s WALL ( 14 calls) sum_band : 17.06s CPU 17.96s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.10s WALL ( 15 calls) newd : 1.50s CPU 2.51s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.52s WALL ( 551 calls) cegterg : 114.26s CPU 115.17s WALL ( 266 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.29s WALL ( 266 calls) addusdens : 0.96s CPU 1.77s WALL ( 14 calls) Called by *egterg: h_psi : 76.28s CPU 76.92s WALL ( 1379 calls) s_psi : 4.76s CPU 4.65s WALL ( 1379 calls) g_psi : 0.25s CPU 0.23s WALL ( 1094 calls) cdiaghg : 18.59s CPU 18.65s WALL ( 1360 calls) cegterg:over : 5.79s CPU 5.89s WALL ( 1094 calls) cegterg:upda : 5.65s CPU 5.84s WALL ( 1094 calls) cegterg:last : 1.75s CPU 1.75s WALL ( 266 calls) cdiaghg:chol : 1.14s CPU 1.09s WALL ( 1360 calls) cdiaghg:inve : 0.76s CPU 0.77s WALL ( 1360 calls) cdiaghg:para : 1.50s CPU 1.43s WALL ( 2720 calls) Called by h_psi: h_psi:vloc : 66.21s CPU 66.90s WALL ( 1379 calls) h_psi:vnl : 9.75s CPU 9.70s WALL ( 1379 calls) add_vuspsi : 5.05s CPU 4.99s WALL ( 1379 calls) General routines calbec : 6.34s CPU 6.31s WALL ( 1645 calls) fft : 0.20s CPU 0.21s WALL ( 281 calls) fftw : 73.86s CPU 74.56s WALL ( 306796 calls) Parallel routines fft_scatter : 23.42s CPU 23.70s WALL ( 307077 calls) PWSCF : 2m30.61s CPU 2m35.11s WALL This run was terminated on: 14:20:49 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=