Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:58 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 125 46 12 13287 2998 430 Max 126 47 13 13302 3029 443 Sum 4507 1675 463 478473 108511 15693 bravais-lattice index = 14 lattice parameter (alat) = 8.6854 a.u. unit-cell volume = 1102.4465 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.685370 celldm(2)= 1.000000 celldm(3)= 1.942952 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.942952 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.514681 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Be 4.00 9.01220 Be( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9714758 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9714758 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9714758 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9714758 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9714758 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9714758 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1715603), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1715603), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1715603), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1715603), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1715603), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1715603), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1715603), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1715603), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 478473 G-vectors FFT dimensions: ( 81, 81, 160) Smooth grid: 108511 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 768, 110) NL pseudopotentials 1.55 Mb ( 384, 264) Each V/rho on FFT grid 0.50 Mb ( 32805) Each G-vector array 0.10 Mb ( 13291) G-vector shells 0.05 Mb ( 6170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.16 Mb ( 768, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.89 Mb ( 264, 2, 110) Arrays for rho mixing 4.00 Mb ( 32805, 8) Initial potential from superposition of free atoms starting charge 91.98386, renormalised to 92.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 22.1 secs total energy = -576.78277112 Ry Harris-Foulkes estimate = -579.30015586 Ry estimated scf accuracy < 3.48088879 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 5.2 total cpu time spent up to now is 38.6 secs total energy = -577.54814544 Ry Harris-Foulkes estimate = -579.58320558 Ry estimated scf accuracy < 4.37606517 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.3 secs total energy = -578.08098249 Ry Harris-Foulkes estimate = -578.17125860 Ry estimated scf accuracy < 0.27480137 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 4.9 total cpu time spent up to now is 64.7 secs total energy = -578.45520022 Ry Harris-Foulkes estimate = -578.48829961 Ry estimated scf accuracy < 0.11884033 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 1.4 total cpu time spent up to now is 73.6 secs total energy = -578.45010397 Ry Harris-Foulkes estimate = -578.46006204 Ry estimated scf accuracy < 0.03966212 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 4.2 total cpu time spent up to now is 85.4 secs total energy = -578.46001195 Ry Harris-Foulkes estimate = -578.45912117 Ry estimated scf accuracy < 0.00382564 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 9.8 total cpu time spent up to now is 101.8 secs total energy = -578.45923980 Ry Harris-Foulkes estimate = -578.46059893 Ry estimated scf accuracy < 0.00677566 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 1.1 total cpu time spent up to now is 111.1 secs total energy = -578.45765428 Ry Harris-Foulkes estimate = -578.45934867 Ry estimated scf accuracy < 0.00362864 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 4.0 total cpu time spent up to now is 123.5 secs total energy = -578.45881354 Ry Harris-Foulkes estimate = -578.45898113 Ry estimated scf accuracy < 0.00046276 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 2.9 total cpu time spent up to now is 133.3 secs total energy = -578.45881621 Ry Harris-Foulkes estimate = -578.45885471 Ry estimated scf accuracy < 0.00011857 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 145.6 secs total energy = -578.45885059 Ry Harris-Foulkes estimate = -578.45885733 Ry estimated scf accuracy < 0.00002676 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 2.9 total cpu time spent up to now is 155.8 secs total energy = -578.45885005 Ry Harris-Foulkes estimate = -578.45885376 Ry estimated scf accuracy < 0.00001816 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.3 total cpu time spent up to now is 165.6 secs total energy = -578.45884763 Ry Harris-Foulkes estimate = -578.45885110 Ry estimated scf accuracy < 0.00000957 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.4 total cpu time spent up to now is 176.3 secs total energy = -578.45884917 Ry Harris-Foulkes estimate = -578.45884950 Ry estimated scf accuracy < 0.00000050 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 192.2 secs total energy = -578.45884949 Ry Harris-Foulkes estimate = -578.45884991 Ry estimated scf accuracy < 0.00000098 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 4.2 total cpu time spent up to now is 204.1 secs total energy = -578.45884965 Ry Harris-Foulkes estimate = -578.45884970 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 214.2 secs total energy = -578.45884966 Ry Harris-Foulkes estimate = -578.45884966 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 4.3 total cpu time spent up to now is 227.8 secs total energy = -578.45884967 Ry Harris-Foulkes estimate = -578.45884968 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 1.0 total cpu time spent up to now is 237.1 secs total energy = -578.45884966 Ry Harris-Foulkes estimate = -578.45884967 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 252.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13597 PWs) bands (ev): -90.4710 -90.4710 -90.4709 -90.4709 -90.4705 -90.4705 -90.4704 -90.4704 -90.4599 -90.4599 -90.4599 -90.4599 -26.2110 -26.2110 -26.2072 -26.2072 -11.8919 -11.8919 -11.6860 -11.6860 -10.3282 -10.3282 -10.2848 -10.2848 -10.1943 -10.1943 -10.1942 -10.1942 -9.7637 -9.7637 -9.6011 -9.6011 -9.0858 -9.0858 -8.8104 -8.8104 -8.0104 -8.0104 -7.9357 -7.9357 -7.7868 -7.7868 -7.6059 -7.6059 1.2979 1.2979 1.3030 1.3030 1.4066 1.4066 1.4199 1.4199 1.4379 1.4379 2.4135 2.4135 2.5307 2.5307 2.6103 2.6103 2.7882 2.7882 3.1268 3.1268 3.2474 3.2474 3.9659 3.9659 3.9895 3.9895 4.4054 4.4054 4.4084 4.4084 4.9071 4.9071 4.9269 4.9269 5.1435 5.1435 5.8143 5.8143 5.8286 5.8286 5.8358 5.8358 5.8540 5.8540 6.2530 6.2530 6.2762 6.2762 10.4655 10.4655 11.1976 11.1976 13.6875 13.6875 13.7118 13.7118 14.0443 14.0443 14.6398 14.6398 14.6634 14.6634 14.8010 14.8011 14.8158 14.8159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1716 ( 13620 PWs) bands (ev): -90.4709 -90.4709 -90.4709 -90.4709 -90.4705 -90.4705 -90.4705 -90.4705 -90.4599 -90.4599 -90.4599 -90.4599 -26.2100 -26.2100 -26.2081 -26.2081 -11.8429 -11.8429 -11.7400 -11.7400 -10.2978 -10.2978 -10.2631 -10.2631 -10.2313 -10.2313 -10.2178 -10.2178 -9.7361 -9.7361 -9.6598 -9.6598 -8.9937 -8.9937 -8.8604 -8.8604 -7.9108 -7.9108 -7.8977 -7.8976 -7.8233 -7.8232 -7.7078 -7.7078 1.3276 1.3280 1.3347 1.3347 1.3825 1.3828 1.3935 1.3935 1.6055 1.6055 2.0656 2.0656 2.5583 2.5583 2.6228 2.6228 2.7112 2.7112 2.9830 2.9830 3.9205 3.9205 3.9995 3.9995 4.0190 4.0193 4.1652 4.1652 4.1757 4.1771 4.7558 4.7558 5.3054 5.3054 5.3202 5.3237 5.7035 5.7035 5.7226 5.7256 5.8962 5.8962 5.9197 5.9214 6.0878 6.0878 6.1109 6.1111 10.7889 10.7889 11.1595 11.1595 13.8719 13.8719 13.8829 13.9128 13.9610 13.9610 14.2756 14.2756 14.3390 14.3508 14.3508 14.3815 14.8190 14.8509 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 13597 PWs) bands (ev): -90.4709 -90.4709 -90.4709 -90.4709 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2095 -26.2095 -26.2060 -26.2060 -11.8182 -11.8182 -11.6312 -11.6310 -10.4202 -10.4080 -10.3518 -10.3381 -10.2779 -10.2771 -10.2403 -10.2402 -9.7941 -9.7934 -9.7000 -9.6978 -9.0123 -9.0077 -8.7792 -8.7743 -7.9865 -7.9811 -7.8852 -7.8750 -7.7580 -7.7543 -7.6066 -7.6064 1.1336 1.1355 1.1822 1.1837 1.3194 1.3214 1.4193 1.4217 1.8121 1.8124 2.5495 2.5496 2.7200 2.7215 2.7884 2.7895 2.9811 2.9825 3.1581 3.1581 3.3026 3.3029 3.9482 3.9537 3.9875 3.9921 4.2709 4.2713 4.4642 4.4645 4.9537 4.9586 5.0140 5.0192 5.1752 5.1759 5.4970 5.4991 5.5238 5.5259 5.7400 5.7416 5.7880 5.7901 6.1805 6.1965 6.2024 6.2179 10.8569 10.8570 11.3972 11.3974 13.5985 13.6025 13.7992 13.8025 14.0024 14.0056 14.2987 14.3007 14.4697 14.4744 14.6363 14.6420 14.6843 14.6924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1716 ( 13608 PWs) bands (ev): -90.4709 -90.4709 -90.4709 -90.4709 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2087 -26.2087 -26.2069 -26.2069 -11.7742 -11.7739 -11.6809 -11.6806 -10.3826 -10.3703 -10.3296 -10.3179 -10.3034 -10.3002 -10.2726 -10.2645 -9.7856 -9.7853 -9.7442 -9.7431 -8.9429 -8.9336 -8.8189 -8.8111 -7.9128 -7.9001 -7.8418 -7.8347 -7.7936 -7.7881 -7.6938 -7.6880 1.1808 1.1829 1.2121 1.2143 1.3588 1.3615 1.4002 1.4031 1.8443 1.8459 2.1399 2.1411 2.7484 2.7511 2.8220 2.8233 2.9387 2.9416 3.1772 3.1793 3.7738 3.7765 4.0009 4.0106 4.0749 4.0759 4.0878 4.0990 4.2141 4.2195 4.7616 4.7651 5.2895 5.2922 5.3382 5.3419 5.5098 5.5210 5.5565 5.5652 5.7578 5.7626 5.7944 5.8028 6.0071 6.0120 6.0419 6.0476 11.1095 11.1096 11.3780 11.3783 13.5300 13.5393 13.8569 13.8726 13.9395 13.9526 14.1426 14.1535 14.2678 14.2944 14.5025 14.5130 14.6952 14.7156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 13564 PWs) bands (ev): -90.4709 -90.4709 -90.4708 -90.4708 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2062 -26.2062 -26.2036 -26.2036 -11.6083 -11.6082 -11.4756 -11.4745 -10.6643 -10.6495 -10.5243 -10.5222 -10.4432 -10.4288 -10.3303 -10.3301 -9.8725 -9.8629 -9.8562 -9.8437 -8.9069 -8.8957 -8.7277 -8.7138 -7.9476 -7.9416 -7.7714 -7.7527 -7.6896 -7.6836 -7.5936 -7.5897 0.9827 0.9849 1.0268 1.0292 1.5613 1.5659 1.5881 1.5902 2.1781 2.1808 2.5802 2.5819 2.7924 2.7925 3.1040 3.1101 3.3269 3.3297 3.5596 3.5661 3.6647 3.6661 3.7905 3.8015 3.9976 4.0030 4.0755 4.0785 4.3669 4.3693 4.7818 4.7870 4.9955 4.9962 5.0975 5.1052 5.1635 5.1652 5.2630 5.2668 5.5708 5.5723 5.5961 5.5994 6.0163 6.0298 6.1218 6.1310 11.6031 11.6098 11.6895 11.6951 13.4682 13.4747 13.6153 13.6167 13.7347 13.7423 14.0630 14.0658 14.2470 14.2546 14.3832 14.3966 14.5960 14.6100 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1716 ( 13595 PWs) bands (ev): -90.4708 -90.4708 -90.4708 -90.4708 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2056 -26.2056 -26.2043 -26.2043 -11.5811 -11.5797 -11.5152 -11.5137 -10.6131 -10.5978 -10.5395 -10.5274 -10.4179 -10.3996 -10.3633 -10.3498 -9.8953 -9.8939 -9.8862 -9.8811 -8.8764 -8.8362 -8.7587 -8.7233 -7.9146 -7.8739 -7.7873 -7.7460 -7.6973 -7.6851 -7.6312 -7.6223 1.0108 1.0131 1.0424 1.0457 1.5996 1.6050 1.6090 1.6141 2.0990 2.1031 2.2119 2.2145 3.1193 3.1244 3.1602 3.1703 3.2528 3.2562 3.4812 3.4867 3.8541 3.8655 3.8909 3.8957 4.0197 4.0246 4.0535 4.0628 4.2427 4.2482 4.6597 4.6686 4.9011 4.9131 4.9630 4.9744 5.3776 5.3875 5.4758 5.4861 5.5333 5.5351 5.7123 5.7219 5.8824 5.8934 6.0083 6.0147 11.6308 11.6367 11.6840 11.6886 13.3104 13.3219 13.6528 13.6645 13.8000 13.8084 13.9738 13.9780 14.3178 14.3299 14.4400 14.4429 14.6461 14.6561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 13582 PWs) bands (ev): -90.4708 -90.4708 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2034 -26.2034 -26.2019 -26.2019 -11.3079 -11.3076 -11.2440 -11.2399 -10.9545 -10.9454 -10.8557 -10.8554 -10.5035 -10.4970 -10.3939 -10.3939 -9.9508 -9.9427 -9.9322 -9.9227 -8.8470 -8.8415 -8.6897 -8.6824 -7.9146 -7.9130 -7.7320 -7.7298 -7.6017 -7.5889 -7.5675 -7.5556 0.9143 0.9152 0.9477 0.9489 1.9716 1.9719 2.1565 2.1644 2.4652 2.4653 2.6232 2.6237 2.6378 2.6451 3.0459 3.0514 3.3128 3.3171 3.4347 3.4410 3.6386 3.6457 3.7399 3.7440 3.9084 3.9086 4.3481 4.3493 4.4480 4.4498 4.6074 4.6106 4.9191 4.9198 4.9632 4.9638 5.1597 5.1639 5.1864 5.1911 5.5302 5.5311 5.5746 5.5834 5.8504 5.8556 6.0910 6.0915 11.5362 11.5387 11.8925 11.8938 13.4258 13.4401 13.4712 13.4847 13.9356 13.9394 13.9711 13.9737 14.3602 14.3781 14.6424 14.6426 14.7252 14.7315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1716 ( 13536 PWs) bands (ev): -90.4708 -90.4708 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2030 -26.2030 -26.2023 -26.2023 -11.3226 -11.3180 -11.2893 -11.2839 -10.8817 -10.8741 -10.8230 -10.8180 -10.4750 -10.4651 -10.4249 -10.4096 -9.9878 -9.9845 -9.9778 -9.9713 -8.8448 -8.7716 -8.7358 -8.6698 -7.9152 -7.8391 -7.7981 -7.7189 -7.5997 -7.5816 -7.5664 -7.5568 0.9271 0.9305 0.9467 0.9515 2.0019 2.0032 2.1604 2.1620 2.2763 2.2830 2.4591 2.4665 2.9158 2.9214 3.0731 3.0801 3.2546 3.2568 3.4708 3.4737 3.6038 3.6096 3.7685 3.7711 3.9788 3.9846 4.2624 4.2680 4.5633 4.5686 4.6300 4.6323 4.7655 4.7872 4.9070 4.9133 5.1540 5.1604 5.2420 5.2513 5.4446 5.4516 5.8006 5.8088 5.8573 5.8672 6.0033 6.0100 11.4975 11.5022 11.6761 11.6804 13.5010 13.5066 13.6334 13.6361 14.0657 14.0804 14.1146 14.1263 14.4139 14.4251 14.5973 14.6046 14.7699 14.7880 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 13571 PWs) bands (ev): -90.4709 -90.4709 -90.4709 -90.4709 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2072 -26.2072 -26.2043 -26.2043 -11.6762 -11.6762 -11.5257 -11.5257 -10.5608 -10.5608 -10.4434 -10.4434 -10.4121 -10.4121 -10.3366 -10.3366 -9.8453 -9.8453 -9.8077 -9.8077 -8.9390 -8.9390 -8.7209 -8.7209 -7.9560 -7.9560 -7.8033 -7.8033 -7.6962 -7.6962 -7.5969 -7.5969 1.0732 1.0732 1.1580 1.1580 1.3565 1.3565 1.4488 1.4488 2.0787 2.0787 2.5806 2.5806 2.8619 2.8619 3.0082 3.0082 3.2345 3.2345 3.4268 3.4268 3.5801 3.5801 3.8472 3.8472 3.9998 3.9998 4.0890 4.0890 4.4447 4.4447 4.9015 4.9015 5.1093 5.1093 5.1234 5.1234 5.1750 5.1750 5.1813 5.1813 5.6223 5.6223 5.6897 5.6897 6.0943 6.0943 6.1235 6.1235 11.4429 11.4429 11.6121 11.6121 13.5171 13.5171 13.6762 13.6762 13.7217 13.7217 14.0081 14.0081 14.4035 14.4035 14.5381 14.5381 14.6429 14.6430 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1716 ( 13590 PWs) bands (ev): -90.4709 -90.4709 -90.4709 -90.4709 -90.4705 -90.4705 -90.4705 -90.4705 -90.4600 -90.4600 -90.4600 -90.4600 -26.2064 -26.2064 -26.2050 -26.2050 -11.6432 -11.6421 -11.5683 -11.5673 -10.5143 -10.5079 -10.4424 -10.4379 -10.4075 -10.4052 -10.3639 -10.3638 -9.8699 -9.8679 -9.8408 -9.8350 -8.9134 -8.8713 -8.7716 -8.7092 -7.9085 -7.8925 -7.8115 -7.7760 -7.7180 -7.7068 -7.6585 -7.6258 1.1190 1.1195 1.1719 1.1731 1.4031 1.4049 1.4382 1.4387 2.0353 2.0388 2.1996 2.2016 3.0539 3.0553 3.1353 3.1361 3.1504 3.1523 3.4308 3.4357 3.8160 3.8202 3.9262 3.9278 4.0057 4.0077 4.0758 4.0777 4.2444 4.2486 4.6954 4.7011 5.0248 5.0288 5.0549 5.0591 5.3971 5.3983 5.4979 5.5012 5.6175 5.6192 5.7362 5.7388 5.9193 5.9202 6.0087 6.0088 11.5483 11.5491 11.6075 11.6086 13.3020 13.3069 13.5916 13.5939 13.9016 13.9096 14.0497 14.0696 14.2853 14.3027 14.3883 14.4134 14.7192 14.7226 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 13556 PWs) bands (ev): -90.4708 -90.4708 -90.4708 -90.4708 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2040 -26.2040 -26.2022 -26.2022 -11.4167 -11.4166 -11.3324 -11.3310 -10.8003 -10.7913 -10.6791 -10.6783 -10.5591 -10.5511 -10.4457 -10.4455 -9.9374 -9.9371 -9.8803 -9.8790 -8.9048 -8.9023 -8.6430 -8.6389 -7.9283 -7.9268 -7.7631 -7.7602 -7.6267 -7.6244 -7.5354 -7.5329 1.0800 1.0813 1.1458 1.1480 1.6773 1.6787 1.6930 1.6977 2.4023 2.4040 2.6128 2.6135 2.6406 2.6412 3.2574 3.2598 3.3887 3.3945 3.4970 3.4971 3.6126 3.6165 3.6690 3.6748 3.9579 3.9588 4.2584 4.2593 4.2824 4.2834 4.5801 4.5823 5.0246 5.0270 5.0873 5.0893 5.2143 5.2156 5.3438 5.3517 5.4956 5.5049 5.5227 5.5232 5.9265 5.9298 6.0900 6.0910 11.5486 11.5509 11.8210 11.8225 13.3660 13.3698 13.4888 13.4920 13.7149 13.7163 14.3380 14.3392 14.3795 14.3938 14.4848 14.4891 14.5953 14.6060 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1716 ( 13558 PWs) bands (ev): -90.4708 -90.4708 -90.4708 -90.4708 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2036 -26.2036 -26.2027 -26.2027 -11.4110 -11.4073 -11.3687 -11.3655 -10.7395 -10.7285 -10.6755 -10.6659 -10.5254 -10.5155 -10.4725 -10.4627 -9.9844 -9.9766 -9.9246 -9.9177 -8.9096 -8.8436 -8.6935 -8.5975 -7.9123 -7.8733 -7.8141 -7.7524 -7.6508 -7.6107 -7.5466 -7.5167 1.1018 1.1039 1.1421 1.1453 1.7070 1.7094 1.7325 1.7374 2.2524 2.2570 2.2931 2.2971 3.0071 3.0094 3.3015 3.3062 3.3531 3.3606 3.4373 3.4443 3.5503 3.5532 3.7715 3.7735 4.0311 4.0377 4.2220 4.2254 4.4005 4.4030 4.5858 4.5895 4.8149 4.8266 4.8966 4.9040 5.3625 5.3643 5.3817 5.3846 5.4742 5.4785 5.7518 5.7572 5.8991 5.9065 5.9871 5.9921 11.5008 11.5038 11.6450 11.6477 13.4989 13.5054 13.6326 13.6339 13.8916 13.8982 14.1602 14.1731 14.3356 14.3424 14.5761 14.5888 14.7162 14.7316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 13558 PWs) bands (ev): -90.4707 -90.4707 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2025 -26.2025 -26.2015 -26.2015 -11.1689 -11.1689 -11.1047 -11.1047 -11.0398 -11.0398 -10.9378 -10.9378 -10.5993 -10.5993 -10.4861 -10.4861 -9.9725 -9.9725 -9.9117 -9.9117 -8.8968 -8.8968 -8.6055 -8.6055 -7.9151 -7.9151 -7.7575 -7.7575 -7.6018 -7.6018 -7.4882 -7.4881 1.0760 1.0760 1.1290 1.1290 2.0180 2.0180 2.3311 2.3311 2.3372 2.3372 2.5202 2.5202 2.7095 2.7095 2.8472 2.8472 2.9547 2.9547 3.4804 3.4804 3.5521 3.5521 3.5618 3.5618 4.0212 4.0212 4.3979 4.3979 4.6048 4.6048 4.6749 4.6749 4.9727 4.9727 5.0908 5.0908 5.1300 5.1300 5.2672 5.2672 5.5002 5.5002 5.6313 5.6313 5.7859 5.7859 6.0957 6.0957 11.4234 11.4234 11.7490 11.7490 13.2070 13.2070 13.4985 13.4985 14.0760 14.0760 14.1699 14.1699 14.3954 14.3954 14.8831 14.8831 14.9486 14.9486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1716 ( 13565 PWs) bands (ev): -90.4707 -90.4707 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2022 -26.2022 -26.2017 -26.2017 -11.2271 -11.2172 -11.1936 -11.1881 -10.9197 -10.9188 -10.8681 -10.8663 -10.5637 -10.5596 -10.5107 -10.4991 -10.0300 -10.0210 -9.9641 -9.9565 -8.9099 -8.8395 -8.6585 -8.5554 -7.9154 -7.8590 -7.8237 -7.7462 -7.6233 -7.5732 -7.4911 -7.4647 1.0871 1.0901 1.1153 1.1195 2.0517 2.0550 2.1959 2.2000 2.4598 2.4630 2.5416 2.5427 2.6129 2.6132 2.7156 2.7194 3.0251 3.0293 3.3179 3.3201 3.6814 3.6872 3.8645 3.8649 3.9465 3.9501 4.2752 4.2806 4.6526 4.6569 4.7677 4.7734 4.8605 4.8809 5.0281 5.0294 5.0877 5.0952 5.1602 5.1776 5.5165 5.5215 5.8469 5.8520 5.8678 5.8765 5.9854 5.9933 11.3432 11.3460 11.5039 11.5066 13.5619 13.5632 13.6326 13.6397 14.0541 14.0717 14.3014 14.3087 14.4378 14.4473 14.5757 14.5768 15.1183 15.1444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 13596 PWs) bands (ev): -90.4707 -90.4707 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2021 -26.2021 -26.2014 -26.2014 -11.1499 -11.1499 -11.1226 -11.1226 -10.9181 -10.9181 -10.8459 -10.8459 -10.7365 -10.7365 -10.6165 -10.6165 -9.9822 -9.9822 -9.8903 -9.8903 -8.9390 -8.9390 -8.5459 -8.5459 -7.9301 -7.9301 -7.7719 -7.7719 -7.6073 -7.6073 -7.4444 -7.4444 1.4145 1.4145 1.5701 1.5701 1.7212 1.7212 1.7911 1.7911 2.3356 2.3356 2.5246 2.5246 2.6870 2.6870 2.7813 2.7813 3.1076 3.1076 3.2844 3.2844 3.4218 3.4218 3.5145 3.5145 4.1276 4.1276 4.3802 4.3802 4.6562 4.6562 4.6714 4.6714 5.0659 5.0659 5.2425 5.2425 5.2564 5.2564 5.3678 5.3678 5.4425 5.4425 5.5813 5.5813 5.7648 5.7648 6.1125 6.1125 11.3428 11.3428 11.6229 11.6229 13.0636 13.0636 13.5499 13.5499 14.1045 14.1045 14.3928 14.3928 14.4905 14.4905 14.6731 14.6731 14.9336 14.9337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1716 ( 13572 PWs) bands (ev): -90.4707 -90.4707 -90.4707 -90.4707 -90.4706 -90.4706 -90.4706 -90.4706 -90.4600 -90.4600 -90.4600 -90.4600 -26.2019 -26.2019 -26.2015 -26.2015 -11.2095 -11.1942 -11.1777 -11.1754 -10.8132 -10.8120 -10.7876 -10.7836 -10.6924 -10.6911 -10.6421 -10.6408 -10.0471 -10.0346 -9.9459 -9.9416 -8.9372 -8.9070 -8.5874 -8.4913 -7.9216 -7.9132 -7.8063 -7.7729 -7.6465 -7.5575 -7.4373 -7.4254 1.4106 1.4111 1.4734 1.4736 1.8419 1.8430 1.8595 1.8617 2.3121 2.3131 2.4386 2.4436 2.6123 2.6149 2.7463 2.7485 2.9923 2.9949 3.1564 3.1572 3.6754 3.6757 3.8536 3.8555 4.0203 4.0242 4.2616 4.2660 4.7132 4.7137 4.7574 4.7582 4.9669 4.9749 5.0151 5.0201 5.2079 5.2087 5.2203 5.2204 5.5904 5.5914 5.8314 5.8360 5.9217 5.9241 5.9612 5.9635 11.2323 11.2332 11.3724 11.3734 13.5195 13.5206 13.7781 13.7811 14.1207 14.1409 14.1985 14.2221 14.4418 14.4462 14.5232 14.5250 15.1661 15.1971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6166 ev ! total energy = -578.45884966 Ry Harris-Foulkes estimate = -578.45884967 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.55184363 Ry hartree contribution = 147.38014126 Ry xc contribution = -132.46895237 Ry ewald contribution = -349.81819492 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file SrBe3O4.save init_run : 11.70s CPU 6.69s WALL ( 1 calls) electrons : 369.49s CPU 243.98s WALL ( 1 calls) Called by init_run: wfcinit : 8.94s CPU 4.72s WALL ( 1 calls) potinit : 0.40s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 281.32s CPU 194.68s WALL ( 20 calls) sum_band : 73.56s CPU 39.98s WALL ( 20 calls) v_of_rho : 1.09s CPU 0.55s WALL ( 21 calls) v_h : 0.09s CPU 0.04s WALL ( 21 calls) v_xc : 1.00s CPU 0.51s WALL ( 21 calls) newd : 12.65s CPU 8.38s WALL ( 21 calls) mix_rho : 0.72s CPU 0.38s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.45s CPU 0.75s WALL ( 656 calls) cegterg : 269.40s CPU 188.41s WALL ( 320 calls) Called by sum_band: sum_band:bec : 4.36s CPU 2.21s WALL ( 320 calls) addusdens : 10.10s CPU 6.74s WALL ( 20 calls) Called by *egterg: h_psi : 184.60s CPU 116.95s WALL ( 1576 calls) s_psi : 14.19s CPU 9.43s WALL ( 1576 calls) g_psi : 0.41s CPU 0.29s WALL ( 1240 calls) cdiaghg : 37.72s CPU 35.34s WALL ( 1560 calls) cegterg:over : 9.58s CPU 9.16s WALL ( 1240 calls) cegterg:upda : 12.76s CPU 9.77s WALL ( 1240 calls) cegterg:last : 2.76s CPU 2.74s WALL ( 322 calls) cdiaghg:chol : 2.19s CPU 2.11s WALL ( 1560 calls) cdiaghg:inve : 1.61s CPU 1.56s WALL ( 1560 calls) cdiaghg:para : 2.85s CPU 2.84s WALL ( 3120 calls) Called by h_psi: h_psi:vloc : 151.66s CPU 95.29s WALL ( 1576 calls) h_psi:vnl : 31.91s CPU 21.08s WALL ( 1576 calls) add_vuspsi : 15.76s CPU 10.27s WALL ( 1576 calls) General routines calbec : 25.11s CPU 15.38s WALL ( 1896 calls) fft : 2.33s CPU 1.24s WALL ( 635 calls) ffts : 0.15s CPU 0.09s WALL ( 164 calls) fftw : 175.80s CPU 105.67s WALL ( 450616 calls) interpolate : 0.70s CPU 0.36s WALL ( 164 calls) Parallel routines fft_scatter : 75.42s CPU 47.02s WALL ( 451415 calls) PWSCF : 6m26.77s CPU 4m17.39s WALL This run was terminated on: 14:59:15 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=