Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:34 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 96 96 26 3775 3775 542 Max 97 97 27 3782 3782 546 Sum 3481 3481 955 135995 135995 19579 bravais-lattice index = 14 lattice parameter (alat) = 11.0869 a.u. unit-cell volume = 963.6415 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 11.086901 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 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 PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 135995 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 962, 72) NL pseudopotentials 1.48 Mb ( 481, 202) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3777) G-vector shells 0.01 Mb ( 776) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.23 Mb ( 962, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.44 Mb ( 202, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.97216, renormalised to 60.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 16.0 secs total energy = -295.28412214 Ry Harris-Foulkes estimate = -297.07504794 Ry estimated scf accuracy < 2.38905881 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 4.8 total cpu time spent up to now is 27.0 secs total energy = -295.61664613 Ry Harris-Foulkes estimate = -297.26011226 Ry estimated scf accuracy < 3.62683682 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.5 secs total energy = -296.30426900 Ry Harris-Foulkes estimate = -296.38863875 Ry estimated scf accuracy < 0.22341232 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 4.1 total cpu time spent up to now is 44.4 secs total energy = -296.39489976 Ry Harris-Foulkes estimate = -296.40480655 Ry estimated scf accuracy < 0.02652133 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 7.1 total cpu time spent up to now is 54.8 secs total energy = -296.40046588 Ry Harris-Foulkes estimate = -296.40197257 Ry estimated scf accuracy < 0.00468663 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 3.7 total cpu time spent up to now is 62.3 secs total energy = -296.40042349 Ry Harris-Foulkes estimate = -296.40091298 Ry estimated scf accuracy < 0.00134609 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 6.1 total cpu time spent up to now is 72.6 secs total energy = -296.40087173 Ry Harris-Foulkes estimate = -296.40098270 Ry estimated scf accuracy < 0.00021078 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.2 total cpu time spent up to now is 80.7 secs total energy = -296.40091930 Ry Harris-Foulkes estimate = -296.40092294 Ry estimated scf accuracy < 0.00000858 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.9 total cpu time spent up to now is 90.5 secs total energy = -296.40092523 Ry Harris-Foulkes estimate = -296.40092546 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.7 total cpu time spent up to now is 97.2 secs total energy = -296.40092515 Ry Harris-Foulkes estimate = -296.40092528 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 106.2 secs total energy = -296.40092527 Ry Harris-Foulkes estimate = -296.40092528 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 4.1 total cpu time spent up to now is 115.2 secs total energy = -296.40092527 Ry Harris-Foulkes estimate = -296.40092527 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 122.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16889 PWs) bands (ev): -39.7617 -39.7617 -39.7282 -39.7282 -39.7282 -39.7282 -39.7282 -39.7282 -39.7130 -39.7130 -39.7130 -39.7130 -17.4193 -17.4193 -14.8318 -14.8318 -14.8232 -14.8232 -14.8232 -14.8232 -11.4404 -11.4404 -9.9265 -9.9265 -4.5638 -4.5638 -2.0968 -2.0968 -2.0843 -2.0843 -2.0843 -2.0843 0.0578 0.0578 0.0578 0.0578 0.2802 0.2802 0.3569 0.3569 0.3569 0.3569 1.3038 1.3038 1.5799 1.5799 1.5799 1.5799 1.9489 1.9489 1.9657 1.9657 1.9657 1.9657 2.9245 2.9245 3.0493 3.0493 3.0493 3.0493 8.4663 8.4663 10.8733 10.8733 11.2106 11.2106 11.2316 11.2316 11.2316 11.2316 12.5249 12.5250 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 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 ( 16946 PWs) bands (ev): -39.7597 -39.7597 -39.7302 -39.7302 -39.7273 -39.7273 -39.7273 -39.7273 -39.7139 -39.7139 -39.7139 -39.7139 -17.4194 -17.4194 -14.8338 -14.8338 -14.8252 -14.8252 -14.8223 -14.8223 -11.4381 -11.4381 -9.9337 -9.9337 -4.4799 -4.4799 -2.1310 -2.1310 -2.0679 -2.0679 -2.0609 -2.0602 -0.1212 -0.1212 -0.0969 -0.0938 0.2514 0.2514 0.3937 0.3937 0.4177 0.4193 1.4002 1.4002 1.6547 1.6550 1.7059 1.7059 1.9554 1.9554 1.9698 1.9698 1.9841 1.9848 2.7959 2.7959 2.9630 2.9630 3.0307 3.0308 8.8942 8.8942 10.6030 10.6030 11.3813 11.3813 11.3940 11.3948 11.5073 11.5073 12.0045 12.0045 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 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 ( 17007 PWs) bands (ev): -39.7556 -39.7556 -39.7343 -39.7343 -39.7255 -39.7255 -39.7255 -39.7255 -39.7158 -39.7158 -39.7158 -39.7158 -17.4195 -17.4195 -14.8400 -14.8400 -14.8254 -14.8254 -14.8209 -14.8209 -11.4343 -11.4343 -9.9457 -9.9457 -4.3265 -4.3265 -2.2212 -2.2212 -2.0250 -2.0250 -2.0187 -2.0183 -0.3145 -0.3145 -0.2774 -0.2759 0.1861 0.1861 0.4323 0.4323 0.4519 0.4524 1.4738 1.4738 1.7320 1.7320 1.7416 1.7417 1.9680 1.9680 1.9959 1.9959 2.0538 2.0542 2.7678 2.7678 2.9198 2.9198 2.9948 2.9948 9.6106 9.6106 10.0375 10.0375 11.0156 11.0156 11.5978 11.5978 11.6058 11.6066 11.9544 11.9610 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 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 ( 16946 PWs) bands (ev): -39.7597 -39.7597 -39.7302 -39.7302 -39.7273 -39.7273 -39.7273 -39.7273 -39.7139 -39.7139 -39.7139 -39.7139 -17.4194 -17.4194 -14.8338 -14.8338 -14.8252 -14.8252 -14.8223 -14.8223 -11.4381 -11.4381 -9.9337 -9.9337 -4.4799 -4.4799 -2.1310 -2.1310 -2.0679 -2.0679 -2.0609 -2.0602 -0.1212 -0.1212 -0.0969 -0.0938 0.2514 0.2514 0.3937 0.3937 0.4177 0.4193 1.4002 1.4002 1.6547 1.6550 1.7059 1.7059 1.9554 1.9554 1.9698 1.9698 1.9842 1.9848 2.7959 2.7959 2.9630 2.9630 3.0307 3.0308 8.8942 8.8942 10.6030 10.6030 11.3813 11.3813 11.3940 11.3948 11.5073 11.5073 12.0045 12.0045 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 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 ( 17001 PWs) bands (ev): -39.7591 -39.7591 -39.7284 -39.7284 -39.7283 -39.7283 -39.7283 -39.7283 -39.7155 -39.7155 -39.7129 -39.7129 -17.4195 -17.4195 -14.8351 -14.8351 -14.8253 -14.8253 -14.8217 -14.8217 -11.4374 -11.4374 -9.9372 -9.9372 -4.4465 -4.4465 -2.1450 -2.1450 -2.0644 -2.0644 -2.0571 -2.0571 -0.1830 -0.1830 0.0354 0.0354 0.2149 0.2149 0.2678 0.2678 0.3982 0.3982 1.4241 1.4241 1.6424 1.6424 1.7911 1.7911 1.9690 1.9690 1.9849 1.9849 2.0011 2.0011 2.7620 2.7620 2.9465 2.9465 3.0068 3.0068 9.0183 9.0183 10.7762 10.7762 11.3853 11.3853 11.4037 11.4037 11.4238 11.4238 11.5458 11.5458 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 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 ( 16991 PWs) bands (ev): -39.7556 -39.7556 -39.7318 -39.7318 -39.7274 -39.7274 -39.7262 -39.7262 -39.7175 -39.7175 -39.7139 -39.7139 -17.4197 -17.4197 -14.8424 -14.8385 -14.8273 -14.8232 -14.8204 -14.8204 -11.4339 -11.4339 -9.9494 -9.9494 -4.3026 -4.3024 -2.2577 -2.2527 -2.0244 -2.0235 -2.0027 -1.9983 -0.2680 -0.2665 -0.1611 -0.1585 0.1429 0.1492 0.3044 0.3075 0.3465 0.3470 1.4675 1.5103 1.6738 1.6751 1.8272 1.8607 1.9732 1.9821 2.0047 2.0507 2.1000 2.1443 2.6805 2.6957 2.9015 2.9442 2.9909 2.9945 9.6488 9.6523 10.3353 10.3358 10.7394 10.7459 11.2384 11.2394 11.4863 11.4866 12.1411 12.1422 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 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 ( 17025 PWs) bands (ev): -39.7539 -39.7539 -39.7337 -39.7337 -39.7271 -39.7271 -39.7255 -39.7255 -39.7165 -39.7165 -39.7157 -39.7157 -17.4197 -17.4197 -14.8454 -14.8398 -14.8280 -14.8226 -14.8200 -14.8198 -11.4326 -11.4325 -9.9536 -9.9536 -4.2433 -4.2431 -2.3190 -2.3130 -2.0025 -2.0021 -1.9656 -1.9601 -0.3279 -0.3276 -0.2334 -0.2310 0.0888 0.0980 0.3245 0.3252 0.4095 0.4101 1.4224 1.4988 1.6829 1.6898 1.7707 1.7755 1.9681 1.9801 2.0256 2.0710 2.1538 2.2171 2.7574 2.7658 2.8885 2.9613 2.9892 2.9978 9.7916 9.7938 10.2767 10.2804 10.4267 10.4321 11.1875 11.1926 11.5553 11.5557 12.1422 12.2310 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 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 ( 17002 PWs) bands (ev): -39.7569 -39.7569 -39.7315 -39.7315 -39.7284 -39.7284 -39.7255 -39.7255 -39.7158 -39.7158 -39.7144 -39.7144 -17.4196 -17.4196 -14.8404 -14.8354 -14.8283 -14.8236 -14.8212 -14.8209 -11.4353 -11.4352 -9.9436 -9.9436 -4.3640 -4.3639 -2.2219 -2.2161 -2.0311 -2.0296 -2.0166 -2.0131 -0.2884 -0.2879 -0.1113 -0.1067 0.1388 0.1585 0.3081 0.3224 0.4653 0.4656 1.4408 1.5173 1.7017 1.7029 1.7330 1.7582 1.9584 1.9741 1.9902 2.0146 2.0663 2.1128 2.6972 2.7135 2.8932 2.9635 3.0022 3.0153 9.4283 9.4316 10.5035 10.5087 10.6679 10.6692 11.4029 11.4172 11.5123 11.5130 12.2770 12.2863 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 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 ( 17007 PWs) bands (ev): -39.7556 -39.7556 -39.7343 -39.7343 -39.7255 -39.7255 -39.7255 -39.7255 -39.7158 -39.7158 -39.7158 -39.7158 -17.4195 -17.4195 -14.8400 -14.8400 -14.8254 -14.8254 -14.8209 -14.8209 -11.4343 -11.4343 -9.9457 -9.9457 -4.3265 -4.3265 -2.2212 -2.2212 -2.0250 -2.0250 -2.0187 -2.0183 -0.3145 -0.3145 -0.2774 -0.2759 0.1861 0.1861 0.4323 0.4323 0.4519 0.4524 1.4738 1.4738 1.7320 1.7320 1.7416 1.7417 1.9680 1.9680 1.9959 1.9959 2.0538 2.0542 2.7678 2.7678 2.9198 2.9198 2.9948 2.9948 9.6106 9.6106 10.0375 10.0375 11.0156 11.0156 11.5978 11.5978 11.6058 11.6066 11.9539 11.9540 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 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 ( 16991 PWs) bands (ev): -39.7556 -39.7556 -39.7318 -39.7318 -39.7274 -39.7274 -39.7262 -39.7262 -39.7175 -39.7175 -39.7139 -39.7139 -17.4197 -17.4197 -14.8424 -14.8384 -14.8273 -14.8232 -14.8204 -14.8204 -11.4339 -11.4339 -9.9494 -9.9494 -4.3026 -4.3024 -2.2577 -2.2527 -2.0244 -2.0235 -2.0027 -1.9983 -0.2680 -0.2665 -0.1611 -0.1585 0.1429 0.1492 0.3044 0.3075 0.3465 0.3470 1.4675 1.5103 1.6738 1.6751 1.8272 1.8607 1.9732 1.9821 2.0047 2.0507 2.1000 2.1443 2.6805 2.6957 2.9015 2.9442 2.9909 2.9945 9.6488 9.6523 10.3353 10.3358 10.7394 10.7459 11.2384 11.2394 11.4863 11.4866 12.1410 12.1422 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 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 ( 17014 PWs) bands (ev): -39.7539 -39.7539 -39.7286 -39.7286 -39.7284 -39.7284 -39.7284 -39.7284 -39.7203 -39.7203 -39.7129 -39.7129 -17.4200 -17.4200 -14.8439 -14.8439 -14.8242 -14.8242 -14.8193 -14.8193 -11.4320 -11.4320 -9.9595 -9.9595 -4.2025 -4.2025 -2.3098 -2.3098 -2.0090 -2.0090 -2.0017 -2.0017 -0.1724 -0.1724 -0.0001 -0.0001 0.0528 0.0528 0.1098 0.1098 0.1204 0.1204 1.5263 1.5263 1.6574 1.6574 1.9886 1.9886 1.9936 1.9936 2.1284 2.1284 2.1672 2.1672 2.5665 2.5665 2.9295 2.9295 2.9785 2.9785 9.8793 9.8793 10.4326 10.4326 10.8184 10.8184 11.2051 11.2051 11.3499 11.3499 11.3565 11.3565 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 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 ( 17032 PWs) bands (ev): -39.7527 -39.7527 -39.7306 -39.7306 -39.7286 -39.7286 -39.7275 -39.7275 -39.7193 -39.7193 -39.7138 -39.7138 -17.4200 -17.4200 -14.8474 -14.8427 -14.8266 -14.8220 -14.8191 -14.8190 -11.4311 -11.4311 -9.9622 -9.9622 -4.1616 -4.1614 -2.3742 -2.3688 -1.9922 -1.9917 -1.9569 -1.9517 -0.2100 -0.2098 -0.1190 -0.1090 -0.0560 -0.0523 0.1623 0.1794 0.2513 0.2540 1.4810 1.5163 1.6538 1.6545 1.8764 1.9531 1.9855 1.9917 2.0525 2.1182 2.2049 2.2813 2.6715 2.6754 2.9143 2.9598 2.9893 2.9937 9.9440 9.9451 10.3183 10.3193 10.6752 10.6792 10.7409 10.7475 11.4128 11.4128 11.9979 12.0163 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 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 ( 17025 PWs) bands (ev): -39.7539 -39.7539 -39.7337 -39.7337 -39.7271 -39.7271 -39.7255 -39.7255 -39.7165 -39.7165 -39.7157 -39.7157 -17.4197 -17.4197 -14.8454 -14.8398 -14.8280 -14.8226 -14.8200 -14.8198 -11.4326 -11.4325 -9.9536 -9.9536 -4.2433 -4.2431 -2.3190 -2.3130 -2.0025 -2.0021 -1.9656 -1.9601 -0.3279 -0.3276 -0.2334 -0.2310 0.0888 0.0980 0.3245 0.3252 0.4095 0.4101 1.4224 1.4988 1.6829 1.6898 1.7707 1.7755 1.9681 1.9801 2.0256 2.0710 2.1538 2.2171 2.7574 2.7658 2.8885 2.9613 2.9892 2.9978 9.7916 9.7938 10.2767 10.2804 10.4267 10.4321 11.1875 11.1926 11.5553 11.5557 12.1421 12.1422 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 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 ( 16991 PWs) bands (ev): -39.7556 -39.7556 -39.7318 -39.7318 -39.7274 -39.7274 -39.7262 -39.7262 -39.7175 -39.7175 -39.7139 -39.7139 -17.4197 -17.4197 -14.8424 -14.8385 -14.8273 -14.8233 -14.8204 -14.8204 -11.4339 -11.4339 -9.9494 -9.9494 -4.3026 -4.3024 -2.2577 -2.2527 -2.0244 -2.0235 -2.0027 -1.9983 -0.2680 -0.2665 -0.1611 -0.1585 0.1429 0.1492 0.3044 0.3075 0.3465 0.3470 1.4675 1.5103 1.6738 1.6751 1.8272 1.8607 1.9732 1.9821 2.0047 2.0507 2.1000 2.1443 2.6805 2.6957 2.9015 2.9442 2.9909 2.9945 9.6488 9.6523 10.3353 10.3358 10.7394 10.7459 11.2384 11.2394 11.4863 11.4866 12.1411 12.1422 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 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 ( 17002 PWs) bands (ev): -39.7569 -39.7569 -39.7315 -39.7315 -39.7284 -39.7284 -39.7255 -39.7255 -39.7158 -39.7158 -39.7144 -39.7144 -17.4196 -17.4196 -14.8403 -14.8354 -14.8283 -14.8236 -14.8212 -14.8209 -11.4353 -11.4352 -9.9436 -9.9436 -4.3640 -4.3639 -2.2219 -2.2161 -2.0311 -2.0296 -2.0166 -2.0131 -0.2884 -0.2879 -0.1113 -0.1067 0.1388 0.1585 0.3081 0.3224 0.4653 0.4656 1.4408 1.5173 1.7017 1.7029 1.7330 1.7582 1.9584 1.9741 1.9902 2.0146 2.0663 2.1128 2.6972 2.7135 2.8932 2.9635 3.0022 3.0153 9.4283 9.4316 10.5035 10.5087 10.6679 10.6692 11.4029 11.4172 11.5123 11.5130 12.2794 12.2870 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 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 ( 17000 PWs) bands (ev): -39.7532 -39.7532 -39.7315 -39.7315 -39.7285 -39.7285 -39.7269 -39.7269 -39.7177 -39.7177 -39.7146 -39.7146 -17.4199 -17.4199 -14.8470 -14.8411 -14.8276 -14.8220 -14.8195 -14.8192 -11.4317 -11.4317 -9.9589 -9.9589 -4.1933 -4.1931 -2.3634 -2.3571 -1.9935 -1.9933 -1.9488 -1.9434 -0.2822 -0.2758 -0.1375 -0.1262 -0.0220 -0.0168 0.1869 0.2028 0.3655 0.3677 1.4346 1.4687 1.7053 1.7077 1.7958 1.8639 1.9810 1.9936 2.0228 2.0661 2.1828 2.3301 2.7036 2.7146 2.8955 2.9761 2.9904 3.0021 9.9760 9.9805 10.2516 10.2524 10.5310 10.5337 10.6923 10.6968 11.6617 11.6649 12.1274 12.1401 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 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 ( 17025 PWs) bands (ev): -39.7539 -39.7539 -39.7337 -39.7337 -39.7271 -39.7271 -39.7255 -39.7255 -39.7165 -39.7165 -39.7157 -39.7157 -17.4197 -17.4197 -14.8454 -14.8398 -14.8280 -14.8226 -14.8201 -14.8198 -11.4326 -11.4325 -9.9536 -9.9536 -4.2433 -4.2431 -2.3190 -2.3130 -2.0025 -2.0021 -1.9656 -1.9601 -0.3279 -0.3276 -0.2334 -0.2310 0.0888 0.0980 0.3245 0.3252 0.4094 0.4101 1.4224 1.4988 1.6829 1.6898 1.7707 1.7755 1.9681 1.9801 2.0256 2.0710 2.1538 2.2171 2.7574 2.7658 2.8885 2.9613 2.9892 2.9978 9.7916 9.7938 10.2767 10.2804 10.4267 10.4321 11.1875 11.1926 11.5553 11.5557 12.1422 12.2310 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 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 ( 17000 PWs) bands (ev): -39.7532 -39.7532 -39.7315 -39.7315 -39.7285 -39.7285 -39.7269 -39.7269 -39.7177 -39.7177 -39.7146 -39.7146 -17.4199 -17.4199 -14.8470 -14.8411 -14.8276 -14.8220 -14.8195 -14.8192 -11.4317 -11.4317 -9.9589 -9.9589 -4.1933 -4.1931 -2.3634 -2.3571 -1.9935 -1.9933 -1.9488 -1.9434 -0.2822 -0.2758 -0.1375 -0.1262 -0.0220 -0.0168 0.1869 0.2028 0.3655 0.3677 1.4346 1.4687 1.7053 1.7077 1.7958 1.8639 1.9810 1.9936 2.0228 2.0661 2.1828 2.3301 2.7036 2.7146 2.8955 2.9761 2.9904 3.0021 9.9760 9.9805 10.2516 10.2524 10.5310 10.5337 10.6923 10.6968 11.6617 11.6649 12.1274 12.1401 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 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 ( 17032 PWs) bands (ev): -39.7527 -39.7527 -39.7306 -39.7306 -39.7286 -39.7286 -39.7275 -39.7275 -39.7193 -39.7193 -39.7138 -39.7138 -17.4200 -17.4200 -14.8474 -14.8427 -14.8266 -14.8220 -14.8191 -14.8190 -11.4311 -11.4311 -9.9622 -9.9622 -4.1616 -4.1614 -2.3742 -2.3688 -1.9922 -1.9917 -1.9569 -1.9517 -0.2100 -0.2098 -0.1190 -0.1090 -0.0560 -0.0523 0.1623 0.1794 0.2513 0.2540 1.4810 1.5163 1.6538 1.6545 1.8764 1.9531 1.9855 1.9917 2.0525 2.1182 2.2049 2.2813 2.6715 2.6754 2.9143 2.9598 2.9893 2.9937 9.9440 9.9451 10.3183 10.3193 10.6752 10.6792 10.7409 10.7475 11.4128 11.4128 11.9979 12.0163 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 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 6.0095 ev ! total energy = -296.40092527 Ry Harris-Foulkes estimate = -296.40092527 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.27992487 Ry hartree contribution = 88.09575398 Ry xc contribution = -73.47077540 Ry ewald contribution = -176.74597898 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li6PBrO5.save init_run : 9.46s CPU 4.94s WALL ( 1 calls) electrons : 200.57s CPU 115.65s WALL ( 1 calls) Called by init_run: wfcinit : 8.24s CPU 4.24s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 169.50s CPU 99.02s WALL ( 13 calls) sum_band : 27.76s CPU 14.64s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.20s CPU 0.10s WALL ( 14 calls) newd : 2.94s CPU 1.80s WALL ( 14 calls) mix_rho : 0.24s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.09s CPU 0.58s WALL ( 513 calls) cegterg : 161.46s CPU 94.86s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.90s CPU 0.96s WALL ( 247 calls) addusdens : 1.91s CPU 1.25s WALL ( 13 calls) Called by *egterg: h_psi : 112.52s CPU 61.47s WALL ( 1270 calls) s_psi : 8.92s CPU 4.97s WALL ( 1270 calls) g_psi : 0.37s CPU 0.20s WALL ( 1004 calls) cdiaghg : 20.43s CPU 15.20s WALL ( 1251 calls) cegterg:over : 7.69s CPU 5.21s WALL ( 1004 calls) cegterg:upda : 8.71s CPU 5.58s WALL ( 1004 calls) cegterg:last : 1.48s CPU 1.34s WALL ( 247 calls) cdiaghg:chol : 1.20s CPU 0.87s WALL ( 1251 calls) cdiaghg:inve : 0.83s CPU 0.57s WALL ( 1251 calls) cdiaghg:para : 1.18s CPU 1.01s WALL ( 2502 calls) Called by h_psi: h_psi:vloc : 91.96s CPU 50.00s WALL ( 1270 calls) h_psi:vnl : 20.00s CPU 11.17s WALL ( 1270 calls) add_vuspsi : 10.02s CPU 5.58s WALL ( 1270 calls) General routines calbec : 13.83s CPU 7.55s WALL ( 1517 calls) fft : 0.38s CPU 0.19s WALL ( 262 calls) fftw : 102.05s CPU 55.06s WALL ( 239684 calls) Parallel routines fft_scatter : 45.28s CPU 24.87s WALL ( 239946 calls) PWSCF : 3m35.59s CPU 2m 7.32s WALL This run was terminated on: 4: 7:41 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=