Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:48:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 214 132 35 11570 5606 783 Max 215 133 36 11573 5628 788 Sum 7705 4753 1285 416541 202131 28281 bravais-lattice index = 14 lattice parameter (alat) = 18.5609 a.u. unit-cell volume = 4230.8304 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.560889 celldm(2)= 1.000000 celldm(3)= 0.764009 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 0.764009 ) 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 1.308884 ) 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 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. # 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) Br 7.00 79.90400 Br( 1.00) Sr 10.00 87.62000 Sr( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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) = ( 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 inv. 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 ) 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= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4362948), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4362948), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4362948), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.4362948), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 416541 G-vectors FFT dimensions: ( 108, 108, 81) Smooth grid: 202131 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.57 Mb ( 1414, 212) NL pseudopotentials 5.05 Mb ( 707, 468) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11572) G-vector shells 0.04 Mb ( 4967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.30 Mb ( 1414, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 175.93891, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 32.2 secs total energy = -986.21022711 Ry Harris-Foulkes estimate = -988.28729611 Ry estimated scf accuracy < 2.64781719 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 5.7 total cpu time spent up to now is 55.4 secs total energy = -984.92053943 Ry Harris-Foulkes estimate = -989.96597306 Ry estimated scf accuracy < 14.85694754 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 77.7 secs total energy = -987.81893583 Ry Harris-Foulkes estimate = -987.90672918 Ry estimated scf accuracy < 0.34804915 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 94.2 secs total energy = -987.79396219 Ry Harris-Foulkes estimate = -987.83673162 Ry estimated scf accuracy < 0.12065856 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 6.6 total cpu time spent up to now is 113.6 secs total energy = -987.80853070 Ry Harris-Foulkes estimate = -987.81163033 Ry estimated scf accuracy < 0.00601547 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 9.1 total cpu time spent up to now is 146.7 secs total energy = -987.80998641 Ry Harris-Foulkes estimate = -987.81185840 Ry estimated scf accuracy < 0.00434889 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 3.3 total cpu time spent up to now is 164.2 secs total energy = -987.81070770 Ry Harris-Foulkes estimate = -987.81071949 Ry estimated scf accuracy < 0.00002492 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 187.5 secs total energy = -987.81072508 Ry Harris-Foulkes estimate = -987.81072666 Ry estimated scf accuracy < 0.00000403 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 207.0 secs total energy = -987.81072562 Ry Harris-Foulkes estimate = -987.81072654 Ry estimated scf accuracy < 0.00000237 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 4.0 total cpu time spent up to now is 224.5 secs total energy = -987.81072616 Ry Harris-Foulkes estimate = -987.81072634 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.7 total cpu time spent up to now is 241.2 secs total energy = -987.81072624 Ry Harris-Foulkes estimate = -987.81072625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 260.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25219 PWs) bands (ev): -28.6765 -28.6765 -28.6762 -28.6762 -28.5609 -28.5609 -28.5596 -28.5596 -28.5464 -28.5464 -28.5464 -28.5464 -28.5458 -28.5458 -28.5458 -28.5458 -12.1039 -12.1039 -12.0955 -12.0955 -11.5377 -11.5377 -11.5301 -11.5301 -11.4976 -11.4976 -11.4587 -11.4587 -11.4478 -11.4478 -11.3722 -11.3722 -10.9859 -10.9859 -10.9842 -10.9842 -10.5682 -10.5682 -10.5160 -10.5160 -10.4842 -10.4842 -10.4580 -10.4580 -10.4352 -10.4352 -10.3701 -10.3701 -10.3608 -10.3608 -10.3459 -10.3459 -10.3247 -10.3247 -10.2901 -10.2901 -10.2173 -10.2173 -10.1965 -10.1965 -10.1822 -10.1822 -10.1581 -10.1581 -9.2252 -9.2252 -8.8567 -8.8567 -8.7471 -8.7471 -8.7363 -8.7363 -8.6997 -8.6997 -8.6991 -8.6991 -8.6672 -8.6672 -8.6483 -8.6483 -8.4728 -8.4728 -8.4403 -8.4403 -8.4098 -8.4098 -8.3993 -8.3993 -8.2641 -8.2641 -8.2577 -8.2577 1.4861 1.4861 1.6235 1.6235 1.6324 1.6324 1.7652 1.7652 2.0359 2.0359 2.0766 2.0766 2.0908 2.0908 2.1162 2.1162 2.1945 2.1945 2.2652 2.2652 2.3603 2.3603 2.3740 2.3740 2.4989 2.4989 2.6477 2.6477 2.7177 2.7177 2.7638 2.7638 2.7866 2.7866 3.0575 3.0575 3.0838 3.0838 3.1832 3.1832 3.2509 3.2509 3.2569 3.2569 3.2815 3.2815 3.4037 3.4037 3.4178 3.4178 3.4544 3.4544 3.5099 3.5099 3.5254 3.5254 3.5856 3.5856 3.6433 3.6433 3.6746 3.6746 3.7108 3.7108 3.7645 3.7645 3.9453 3.9453 4.0340 4.0340 4.0491 4.0491 4.1826 4.1826 4.2324 4.2324 4.2370 4.2370 4.2575 4.2575 4.4256 4.4256 4.4963 4.4963 8.8568 8.8568 9.6973 9.6973 9.6975 9.6975 9.8001 9.8001 10.0849 10.0849 10.0865 10.0865 10.2584 10.2584 10.3022 10.3022 10.3204 10.3204 10.3707 10.3707 10.3758 10.3758 10.3809 10.3809 10.5708 10.5708 10.9078 10.9078 10.9285 10.9285 11.0165 11.0165 11.0270 11.0271 11.0426 11.0426 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4363 ( 25190 PWs) bands (ev): -28.6763 -28.6763 -28.6761 -28.6761 -28.5607 -28.5607 -28.5600 -28.5600 -28.5463 -28.5463 -28.5463 -28.5463 -28.5460 -28.5460 -28.5460 -28.5460 -12.1052 -12.1052 -12.1019 -12.1019 -11.5367 -11.5367 -11.5315 -11.5315 -11.4898 -11.4898 -11.4702 -11.4701 -11.4341 -11.4341 -11.3956 -11.3956 -10.9774 -10.9774 -10.9763 -10.9763 -10.5570 -10.5570 -10.5030 -10.5030 -10.5019 -10.5019 -10.4869 -10.4869 -10.4244 -10.4244 -10.3536 -10.3536 -10.3413 -10.3413 -10.3258 -10.3257 -10.3156 -10.3156 -10.2951 -10.2951 -10.2463 -10.2463 -10.2321 -10.2321 -10.1739 -10.1739 -10.1612 -10.1612 -9.0224 -9.0224 -8.9036 -8.9036 -8.7905 -8.7905 -8.7400 -8.7400 -8.7311 -8.7311 -8.7283 -8.7283 -8.7212 -8.7212 -8.7011 -8.7011 -8.4418 -8.4418 -8.4184 -8.4184 -8.4075 -8.4075 -8.4054 -8.4054 -8.2623 -8.2623 -8.2340 -8.2340 1.5990 1.5990 1.7372 1.7372 1.7700 1.7700 1.8231 1.8231 1.9353 1.9353 1.9430 1.9430 2.0158 2.0158 2.1417 2.1417 2.1974 2.1974 2.2490 2.2490 2.3274 2.3274 2.4130 2.4130 2.4335 2.4335 2.6091 2.6091 2.7616 2.7616 2.7622 2.7622 2.8907 2.8907 2.9925 2.9925 3.0590 3.0590 3.0745 3.0745 3.1777 3.1777 3.1927 3.1927 3.2223 3.2223 3.2531 3.2531 3.3590 3.3590 3.4135 3.4135 3.4665 3.4665 3.5027 3.5027 3.5798 3.5798 3.5837 3.5837 3.8247 3.8247 3.8701 3.8701 3.9218 3.9218 4.0213 4.0213 4.0428 4.0428 4.0870 4.0870 4.1403 4.1403 4.1431 4.1431 4.2668 4.2668 4.3084 4.3084 4.3418 4.3418 4.4411 4.4411 9.6058 9.6058 9.7517 9.7517 9.8989 9.8989 9.9616 9.9616 9.9690 9.9690 10.2149 10.2149 10.2234 10.2234 10.3539 10.3539 10.3621 10.3621 10.4100 10.4100 10.4126 10.4126 10.4426 10.4426 10.4458 10.4458 10.7082 10.7082 10.7226 10.7226 10.8168 10.8168 10.8752 10.8752 10.8818 10.8818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 25262 PWs) bands (ev): -28.6764 -28.6764 -28.6762 -28.6762 -28.5606 -28.5606 -28.5598 -28.5598 -28.5467 -28.5467 -28.5465 -28.5465 -28.5458 -28.5458 -28.5457 -28.5457 -12.0998 -12.0969 -12.0944 -12.0910 -11.5399 -11.5358 -11.5281 -11.5278 -11.4855 -11.4841 -11.4633 -11.4604 -11.4448 -11.4294 -11.3981 -11.3867 -10.9928 -10.9903 -10.9891 -10.9851 -10.5532 -10.5507 -10.5165 -10.5064 -10.4841 -10.4791 -10.4620 -10.4583 -10.4346 -10.4172 -10.3854 -10.3839 -10.3804 -10.3726 -10.3527 -10.3455 -10.3399 -10.3040 -10.3005 -10.2921 -10.2371 -10.2326 -10.2117 -10.2033 -10.1997 -10.1948 -10.1848 -10.1786 -9.0821 -9.0790 -8.8380 -8.8350 -8.7863 -8.7681 -8.7437 -8.7387 -8.7239 -8.7167 -8.7132 -8.7114 -8.6665 -8.6369 -8.6226 -8.6104 -8.4554 -8.4489 -8.4442 -8.4297 -8.4147 -8.3981 -8.3940 -8.3915 -8.3321 -8.3114 -8.3063 -8.3061 1.5128 1.5282 1.5898 1.6110 1.6736 1.6939 1.8467 1.8592 1.9165 1.9198 1.9592 1.9734 2.0042 2.0188 2.0786 2.0828 2.1914 2.2140 2.3184 2.3274 2.3780 2.4060 2.4547 2.4737 2.5112 2.5784 2.6175 2.6191 2.6339 2.7163 2.7293 2.7938 2.9162 2.9228 2.9574 2.9836 3.0256 3.0460 3.0882 3.1510 3.1562 3.1778 3.2137 3.2182 3.2852 3.3010 3.3424 3.3484 3.4247 3.4482 3.4716 3.4951 3.5121 3.5304 3.5664 3.5945 3.6035 3.6284 3.6869 3.6981 3.7483 3.7555 3.8205 3.8448 3.8915 3.8966 3.9121 3.9433 3.9438 3.9829 4.0535 4.0627 4.1383 4.1518 4.1980 4.2110 4.2166 4.2220 4.2535 4.2591 4.3404 4.3480 4.4552 4.4616 9.4951 9.4956 9.6160 9.6163 9.7421 9.7430 9.7742 9.7833 9.8311 9.8427 10.1075 10.1122 10.1285 10.1428 10.2027 10.2157 10.2200 10.2264 10.2970 10.2976 10.4867 10.5012 10.5817 10.5880 10.6779 10.6792 10.6955 10.6960 10.7455 10.7489 10.8893 10.8897 10.9291 10.9330 11.0160 11.0198 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849 0.4363 ( 25277 PWs) bands (ev): -28.6763 -28.6763 -28.6762 -28.6762 -28.5605 -28.5605 -28.5601 -28.5601 -28.5465 -28.5465 -28.5463 -28.5463 -28.5459 -28.5459 -28.5459 -28.5459 -12.1016 -12.1004 -12.0993 -12.0977 -11.5373 -11.5339 -11.5299 -11.5294 -11.4794 -11.4774 -11.4662 -11.4651 -11.4399 -11.4292 -11.4122 -11.4078 -10.9848 -10.9826 -10.9817 -10.9785 -10.5492 -10.5490 -10.5044 -10.5040 -10.4928 -10.4888 -10.4757 -10.4754 -10.4178 -10.4125 -10.3818 -10.3773 -10.3424 -10.3392 -10.3325 -10.3278 -10.3255 -10.3148 -10.3097 -10.3006 -10.2616 -10.2599 -10.2462 -10.2408 -10.1871 -10.1859 -10.1780 -10.1780 -8.9450 -8.9413 -8.8794 -8.8788 -8.8019 -8.7835 -8.7473 -8.7448 -8.7354 -8.7341 -8.7226 -8.7187 -8.6787 -8.6696 -8.6548 -8.6440 -8.4470 -8.4448 -8.4294 -8.4288 -8.4185 -8.4116 -8.4076 -8.4021 -8.3257 -8.3172 -8.2930 -8.2915 1.6367 1.6513 1.7094 1.7104 1.7585 1.7674 1.8084 1.8194 1.8473 1.8800 1.9403 1.9407 1.9996 2.0325 2.0834 2.0935 2.1608 2.1701 2.3120 2.3268 2.3587 2.3875 2.4255 2.4596 2.5210 2.5541 2.6056 2.6404 2.7139 2.7592 2.7619 2.7918 2.8191 2.8644 2.9225 2.9309 3.0013 3.0156 3.0352 3.0443 3.0648 3.0664 3.1356 3.1600 3.1806 3.2036 3.2294 3.2418 3.4313 3.4321 3.5045 3.5050 3.5350 3.5564 3.5856 3.5949 3.6650 3.6842 3.7212 3.7408 3.7983 3.8160 3.8362 3.8582 3.8857 3.9387 3.9517 3.9574 3.9707 3.9804 4.0327 4.0443 4.0807 4.0880 4.1226 4.1273 4.2861 4.3027 4.3269 4.3304 4.3528 4.3540 4.4128 4.4217 9.6956 9.6971 9.8484 9.8485 9.9634 9.9677 10.0302 10.0372 10.0413 10.0439 10.1705 10.1773 10.1831 10.1874 10.3169 10.3187 10.3702 10.3728 10.4157 10.4196 10.4377 10.4431 10.5229 10.5299 10.5299 10.5411 10.6173 10.6208 10.6664 10.6691 10.7208 10.7321 10.8090 10.8103 10.8198 10.8210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774-0.0000 ( 25227 PWs) bands (ev): -28.6764 -28.6764 -28.6763 -28.6763 -28.5602 -28.5602 -28.5601 -28.5601 -28.5469 -28.5469 -28.5461 -28.5461 -28.5461 -28.5461 -28.5455 -28.5455 -12.0991 -12.0917 -12.0914 -12.0913 -11.5416 -11.5310 -11.5309 -11.5256 -11.4782 -11.4781 -11.4617 -11.4616 -11.4411 -11.4109 -11.4105 -11.4105 -10.9946 -10.9926 -10.9926 -10.9860 -10.5380 -10.5380 -10.5079 -10.5078 -10.5040 -10.4856 -10.4571 -10.4571 -10.4090 -10.4090 -10.4041 -10.3932 -10.3932 -10.3870 -10.3335 -10.3328 -10.3328 -10.3273 -10.3273 -10.2897 -10.2423 -10.2423 -10.2155 -10.2120 -10.2120 -10.1936 -10.1935 -10.1847 -8.9271 -8.9271 -8.9261 -8.9233 -8.7761 -8.7761 -8.7684 -8.7428 -8.7428 -8.7198 -8.7198 -8.7118 -8.6192 -8.6192 -8.6154 -8.5767 -8.4548 -8.4547 -8.4344 -8.4344 -8.4241 -8.4212 -8.3797 -8.3796 -8.3669 -8.3485 -8.3244 -8.3244 1.5537 1.5705 1.5705 1.5850 1.7470 1.7470 1.8007 1.8007 1.8481 1.8494 1.9363 1.9363 1.9955 2.0143 2.0143 2.0374 2.2403 2.2403 2.3654 2.3654 2.4597 2.5013 2.5013 2.5293 2.5867 2.5930 2.5930 2.6501 2.6501 2.6657 2.7780 2.7931 2.7931 2.9052 2.9945 2.9945 3.0135 3.0489 3.0489 3.0611 3.0611 3.0781 3.1284 3.1284 3.2773 3.2917 3.2917 3.3642 3.3961 3.3961 3.5289 3.5289 3.5751 3.5902 3.6176 3.6176 3.6973 3.6989 3.6989 3.7307 3.7307 3.8437 3.8437 3.8578 3.8676 3.8676 3.9110 3.9201 3.9611 3.9618 3.9618 4.0060 4.1374 4.1829 4.1830 4.1850 4.2931 4.2931 4.3231 4.3231 4.3337 4.3512 4.3512 4.3648 9.6576 9.6576 9.6611 9.6678 9.7918 9.7918 9.9173 9.9173 9.9825 9.9904 9.9937 9.9937 10.1484 10.1520 10.1605 10.1605 10.2380 10.2380 10.2683 10.2793 10.2818 10.2818 10.3605 10.3605 10.6674 10.6674 10.6714 10.6843 10.6899 10.6899 10.8082 10.8082 10.9608 10.9608 10.9654 10.9798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774 0.4363 ( 25254 PWs) bands (ev): -28.6763 -28.6763 -28.6762 -28.6762 -28.5603 -28.5603 -28.5602 -28.5602 -28.5466 -28.5466 -28.5461 -28.5461 -28.5461 -28.5461 -28.5459 -28.5459 -12.1015 -12.0979 -12.0959 -12.0958 -11.5381 -11.5302 -11.5301 -11.5285 -11.4729 -11.4729 -11.4626 -11.4626 -11.4403 -11.4238 -11.4210 -11.4210 -10.9860 -10.9859 -10.9855 -10.9803 -10.5440 -10.5440 -10.5046 -10.5046 -10.4850 -10.4785 -10.4764 -10.4764 -10.4032 -10.4032 -10.3884 -10.3778 -10.3589 -10.3589 -10.3380 -10.3379 -10.3199 -10.3199 -10.3116 -10.3009 -10.2758 -10.2758 -10.2310 -10.2260 -10.2046 -10.2046 -10.1838 -10.1838 -8.8899 -8.8899 -8.8884 -8.8873 -8.7727 -8.7664 -8.7664 -8.7463 -8.7463 -8.7443 -8.7238 -8.7238 -8.6305 -8.6305 -8.6148 -8.5878 -8.4613 -8.4613 -8.4471 -8.4471 -8.4383 -8.4140 -8.4048 -8.4048 -8.3805 -8.3558 -8.3078 -8.3078 1.5987 1.5987 1.6595 1.6638 1.7875 1.8251 1.8251 1.8596 1.8995 1.8995 1.9533 1.9829 1.9829 2.0234 2.0234 2.0618 2.1737 2.1737 2.3591 2.3591 2.4100 2.4124 2.4792 2.4792 2.5497 2.5497 2.5500 2.6009 2.6345 2.6345 2.7588 2.7588 2.8381 2.8381 2.9036 2.9274 2.9895 2.9895 3.0621 3.0650 3.0650 3.0657 3.0926 3.0926 3.2113 3.2113 3.2937 3.3023 3.3412 3.3412 3.5431 3.5802 3.5802 3.6337 3.6569 3.6569 3.7116 3.7169 3.7169 3.7517 3.7517 3.8103 3.8236 3.8323 3.8858 3.8858 3.9312 3.9312 3.9716 3.9716 4.0054 4.0207 4.0982 4.0982 4.1593 4.1818 4.2774 4.2775 4.3008 4.3008 4.3570 4.3709 4.4155 4.4155 9.7908 9.8046 9.8046 9.8048 9.9131 9.9131 10.1126 10.1175 10.1209 10.1209 10.1483 10.1483 10.2196 10.2196 10.2249 10.2327 10.3382 10.3382 10.3677 10.3677 10.4230 10.4301 10.4301 10.4317 10.6008 10.6008 10.6459 10.6459 10.6577 10.6577 10.6625 10.6785 10.8307 10.8307 10.8387 10.8458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.3849 0.4363 ( 25277 PWs) bands (ev): -28.6763 -28.6763 -28.6762 -28.6762 -28.5605 -28.5605 -28.5601 -28.5601 -28.5465 -28.5465 -28.5463 -28.5463 -28.5459 -28.5459 -28.5459 -28.5459 -12.1016 -12.1004 -12.0993 -12.0977 -11.5373 -11.5339 -11.5299 -11.5294 -11.4794 -11.4774 -11.4662 -11.4652 -11.4399 -11.4292 -11.4122 -11.4078 -10.9848 -10.9826 -10.9817 -10.9785 -10.5491 -10.5490 -10.5043 -10.5040 -10.4928 -10.4888 -10.4757 -10.4754 -10.4178 -10.4125 -10.3818 -10.3773 -10.3424 -10.3392 -10.3325 -10.3278 -10.3255 -10.3148 -10.3097 -10.3006 -10.2616 -10.2598 -10.2462 -10.2408 -10.1871 -10.1859 -10.1780 -10.1780 -8.9450 -8.9413 -8.8794 -8.8788 -8.8019 -8.7835 -8.7473 -8.7448 -8.7354 -8.7341 -8.7226 -8.7187 -8.6787 -8.6696 -8.6548 -8.6440 -8.4470 -8.4448 -8.4294 -8.4288 -8.4185 -8.4116 -8.4076 -8.4021 -8.3257 -8.3172 -8.2930 -8.2915 1.6367 1.6513 1.7094 1.7104 1.7585 1.7674 1.8084 1.8194 1.8473 1.8800 1.9403 1.9408 1.9996 2.0325 2.0834 2.0935 2.1608 2.1701 2.3120 2.3268 2.3587 2.3875 2.4255 2.4596 2.5210 2.5541 2.6056 2.6404 2.7139 2.7592 2.7619 2.7918 2.8191 2.8644 2.9225 2.9309 3.0013 3.0156 3.0352 3.0443 3.0648 3.0664 3.1356 3.1600 3.1806 3.2036 3.2294 3.2418 3.4313 3.4321 3.5045 3.5050 3.5350 3.5564 3.5856 3.5949 3.6650 3.6842 3.7212 3.7408 3.7983 3.8160 3.8362 3.8582 3.8857 3.9387 3.9517 3.9574 3.9707 3.9804 4.0327 4.0443 4.0807 4.0880 4.1226 4.1273 4.2861 4.3027 4.3269 4.3304 4.3528 4.3540 4.4128 4.4217 9.6956 9.6971 9.8484 9.8485 9.9634 9.9677 10.0302 10.0372 10.0413 10.0439 10.1705 10.1773 10.1831 10.1874 10.3169 10.3187 10.3702 10.3728 10.4157 10.4196 10.4377 10.4431 10.5229 10.5299 10.5299 10.5411 10.6173 10.6208 10.6664 10.6691 10.7208 10.7321 10.8090 10.8103 10.8198 10.8210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 6.0981 ev ! total energy = -987.81072624 Ry Harris-Foulkes estimate = -987.81072624 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.98235621 Ry hartree contribution = 188.01142325 Ry xc contribution = -267.65053709 Ry ewald contribution = -668.18925620 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr4Br6O.save init_run : 10.95s CPU 7.31s WALL ( 1 calls) electrons : 350.61s CPU 250.99s WALL ( 1 calls) Called by init_run: wfcinit : 8.14s CPU 5.36s WALL ( 1 calls) potinit : 0.35s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 262.83s CPU 203.72s WALL ( 12 calls) sum_band : 76.85s CPU 40.54s WALL ( 12 calls) v_of_rho : 0.68s CPU 0.36s WALL ( 13 calls) v_h : 0.05s CPU 0.03s WALL ( 13 calls) v_xc : 0.63s CPU 0.34s WALL ( 13 calls) newd : 9.89s CPU 6.16s WALL ( 13 calls) mix_rho : 0.48s CPU 0.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.64s WALL ( 175 calls) cegterg : 249.50s CPU 196.75s WALL ( 84 calls) Called by sum_band: sum_band:bec : 3.53s CPU 1.77s WALL ( 84 calls) addusdens : 6.05s CPU 4.26s WALL ( 12 calls) Called by *egterg: h_psi : 158.39s CPU 104.72s WALL ( 492 calls) s_psi : 12.37s CPU 12.35s WALL ( 492 calls) g_psi : 0.37s CPU 0.39s WALL ( 401 calls) cdiaghg : 45.90s CPU 46.53s WALL ( 485 calls) cegterg:over : 12.53s CPU 12.58s WALL ( 401 calls) cegterg:upda : 12.07s CPU 12.41s WALL ( 401 calls) cegterg:last : 4.08s CPU 4.08s WALL ( 84 calls) cdiaghg:chol : 3.10s CPU 3.14s WALL ( 485 calls) cdiaghg:inve : 2.31s CPU 2.37s WALL ( 485 calls) cdiaghg:para : 4.55s CPU 4.52s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 133.68s CPU 80.29s WALL ( 492 calls) h_psi:vnl : 23.58s CPU 23.55s WALL ( 492 calls) add_vuspsi : 11.52s CPU 11.53s WALL ( 492 calls) General routines calbec : 25.00s CPU 18.60s WALL ( 576 calls) fft : 1.34s CPU 0.73s WALL ( 387 calls) ffts : 0.23s CPU 0.12s WALL ( 100 calls) fftw : 169.90s CPU 96.31s WALL ( 231740 calls) interpolate : 0.60s CPU 0.33s WALL ( 100 calls) Parallel routines fft_scatter : 47.80s CPU 32.79s WALL ( 232227 calls) PWSCF : 6m 8.61s CPU 4m27.52s WALL This run was terminated on: 18:53: 2 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=