Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:36 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 45 26 7 3411 1496 225 Max 46 27 8 3428 1521 238 Sum 1651 955 271 123153 54247 8199 bravais-lattice index = 14 lattice parameter (alat) = 8.5926 a.u. unit-cell volume = 1245.0388 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 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)= 8.592584 celldm(2)= 1.000000 celldm(3)= 2.266110 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 2.266110 ) 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 0.441285 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7553698 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7553698 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7553698 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7553698 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' 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 3C2' -3C2' 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1470950), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1470950), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1470950), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1470950), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1470950), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1470950), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1470950), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 123153 G-vectors FFT dimensions: ( 50, 50, 120) Smooth grid: 54247 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 394, 116) NL pseudopotentials 0.76 Mb ( 197, 252) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3428) G-vector shells 0.01 Mb ( 1623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 394, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.89 Mb ( 252, 2, 116) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99846, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 10.3 secs total energy = -467.35986091 Ry Harris-Foulkes estimate = -470.55889443 Ry estimated scf accuracy < 4.40436858 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 18.0 secs total energy = -468.65128067 Ry Harris-Foulkes estimate = -470.60258970 Ry estimated scf accuracy < 3.93198922 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 1.0 total cpu time spent up to now is 22.8 secs total energy = -468.95291144 Ry Harris-Foulkes estimate = -469.10207871 Ry estimated scf accuracy < 0.32200170 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 4.1 total cpu time spent up to now is 31.9 secs total energy = -469.48140847 Ry Harris-Foulkes estimate = -469.56001419 Ry estimated scf accuracy < 0.34781796 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -469.43620799 Ry Harris-Foulkes estimate = -469.48665240 Ry estimated scf accuracy < 0.18132447 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.4 secs total energy = -469.46013603 Ry Harris-Foulkes estimate = -469.46049160 Ry estimated scf accuracy < 0.02110188 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 1.4 total cpu time spent up to now is 47.3 secs total energy = -469.46067345 Ry Harris-Foulkes estimate = -469.46081061 Ry estimated scf accuracy < 0.01972274 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 52.0 secs total energy = -469.45782028 Ry Harris-Foulkes estimate = -469.46089415 Ry estimated scf accuracy < 0.01916844 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.7 total cpu time spent up to now is 56.9 secs total energy = -469.45327344 Ry Harris-Foulkes estimate = -469.45814972 Ry estimated scf accuracy < 0.01164985 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.7 total cpu time spent up to now is 63.6 secs total energy = -469.45611435 Ry Harris-Foulkes estimate = -469.45621003 Ry estimated scf accuracy < 0.00114374 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 6.7 total cpu time spent up to now is 70.9 secs total energy = -469.45604366 Ry Harris-Foulkes estimate = -469.45631307 Ry estimated scf accuracy < 0.00093235 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 3.1 total cpu time spent up to now is 78.0 secs total energy = -469.45605682 Ry Harris-Foulkes estimate = -469.45631868 Ry estimated scf accuracy < 0.00107179 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -469.45588353 Ry Harris-Foulkes estimate = -469.45608275 Ry estimated scf accuracy < 0.00054246 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 88.4 secs total energy = -469.45597691 Ry Harris-Foulkes estimate = -469.45598057 Ry estimated scf accuracy < 0.00003889 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 95.2 secs total energy = -469.45597621 Ry Harris-Foulkes estimate = -469.45598765 Ry estimated scf accuracy < 0.00002452 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 101.9 secs total energy = -469.45598491 Ry Harris-Foulkes estimate = -469.45598468 Ry estimated scf accuracy < 0.00001485 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.6 secs total energy = -469.45598044 Ry Harris-Foulkes estimate = -469.45598531 Ry estimated scf accuracy < 0.00001536 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 111.4 secs total energy = -469.45597878 Ry Harris-Foulkes estimate = -469.45598099 Ry estimated scf accuracy < 0.00000549 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.8 secs total energy = -469.45598024 Ry Harris-Foulkes estimate = -469.45598027 Ry estimated scf accuracy < 0.00000014 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 4.2 total cpu time spent up to now is 124.3 secs total energy = -469.45598027 Ry Harris-Foulkes estimate = -469.45598030 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 131.5 secs total energy = -469.45598028 Ry Harris-Foulkes estimate = -469.45598031 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 136.3 secs total energy = -469.45598027 Ry Harris-Foulkes estimate = -469.45598028 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6799 PWs) bands (ev): -16.6264 -16.6264 -15.9941 -15.9941 -15.9941 -15.9941 -14.3989 -14.3989 -14.3986 -14.3986 -13.4630 -13.4630 -13.3562 -13.3562 -13.3394 -13.3394 -13.3089 -13.3089 -13.2482 -13.2482 -13.2315 -13.2315 -13.1532 -13.1532 -6.9941 -6.9941 -5.7299 -5.7299 -5.7293 -5.7293 -3.1722 -3.1722 -3.1714 -3.1714 -2.4724 -2.4724 -2.3857 -2.3857 -2.3389 -2.3389 -2.1098 -2.1098 -1.9008 -1.9008 -1.8556 -1.8556 -1.2587 -1.2587 0.9240 0.9240 0.9299 0.9299 1.1732 1.1732 1.2219 1.2219 1.2236 1.2236 1.4626 1.4626 1.5210 1.5210 2.1923 2.1923 2.1946 2.1946 2.5784 2.5784 2.7429 2.7429 2.7449 2.7449 2.8153 2.8153 2.8922 2.8922 2.9005 2.9005 3.3628 3.3628 3.4997 3.4997 3.5126 3.5126 3.5545 3.5545 3.6031 3.6031 3.6135 3.6135 4.1538 4.1538 4.1598 4.1598 4.2434 4.2434 9.0675 9.0675 10.1838 10.1838 10.1885 10.1885 12.0361 12.0361 12.4306 12.4306 12.4701 12.4701 12.6853 12.6853 12.7555 12.7555 13.1871 13.1871 13.2430 13.2430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1471 ( 6804 PWs) bands (ev): -16.5521 -16.5521 -16.3348 -16.3348 -15.5903 -15.5903 -14.8831 -14.8829 -13.9281 -13.9277 -13.5882 -13.5880 -13.3561 -13.3467 -13.3412 -13.3265 -13.3208 -13.3123 -13.2774 -13.2681 -13.2054 -13.1903 -13.1697 -13.1609 -6.8275 -6.8273 -6.3694 -6.3690 -5.1215 -5.1209 -3.6346 -3.6332 -2.7991 -2.7900 -2.5781 -2.5626 -2.3417 -2.3075 -2.2896 -2.2589 -2.1486 -2.1404 -2.0726 -2.0410 -1.6516 -1.6120 -1.3906 -1.3666 0.7259 0.7290 0.8835 0.8856 1.1854 1.1941 1.2159 1.2173 1.3979 1.4001 1.4060 1.4118 1.7726 1.7747 2.1414 2.1426 2.3602 2.3617 2.6285 2.6298 2.6839 2.6862 2.6945 2.6950 2.7248 2.7267 2.7725 2.7743 3.0851 3.0858 3.2449 3.2615 3.2754 3.2754 3.4522 3.4637 3.4696 3.4898 3.5504 3.5663 3.9416 3.9474 4.1533 4.1603 4.1733 4.1757 4.2197 4.2206 9.3108 9.3112 9.8068 9.8082 10.3117 10.3161 11.9838 12.0226 12.1706 12.1987 12.4678 12.4711 12.5475 12.5893 13.0914 13.1174 13.2272 13.2700 13.3901 13.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 6782 PWs) bands (ev): -16.4594 -16.4593 -15.9280 -15.9272 -15.8251 -15.8247 -14.5441 -14.5408 -14.3684 -14.3613 -13.6027 -13.6018 -13.4956 -13.4921 -13.4386 -13.4304 -13.3936 -13.3776 -13.3740 -13.3684 -13.2787 -13.2734 -13.2142 -13.2074 -6.6138 -6.6132 -5.8211 -5.8183 -5.4774 -5.4761 -3.4322 -3.4157 -3.1844 -3.1487 -2.4151 -2.3778 -2.2531 -2.2442 -2.1808 -2.1384 -2.0748 -2.0464 -2.0285 -2.0206 -1.6549 -1.6220 -1.2510 -1.2288 0.6521 0.6683 0.8847 0.8867 0.9955 0.9999 1.0327 1.0393 1.2754 1.2796 1.4943 1.4998 1.7677 1.7794 2.0586 2.0644 2.2359 2.2411 2.4054 2.4097 2.7797 2.7822 2.8800 2.8813 2.9662 2.9757 3.0036 3.0090 3.0636 3.0697 3.2058 3.2070 3.2875 3.2945 3.4183 3.4375 3.5199 3.5229 3.5826 3.5967 3.6423 3.6438 4.1107 4.1164 4.1822 4.1845 4.2126 4.2174 9.5187 9.5188 10.1235 10.1277 10.2468 10.2493 12.1393 12.1623 12.3284 12.4214 12.5052 12.6177 12.7417 12.7569 12.8875 12.9006 13.0151 13.0825 13.3759 13.3872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1471 ( 6781 PWs) bands (ev): -16.3913 -16.3911 -16.1890 -16.1887 -15.5238 -15.5237 -14.8502 -14.8494 -14.0831 -14.0786 -13.7425 -13.7382 -13.4529 -13.4453 -13.4237 -13.4171 -13.3962 -13.3825 -13.3686 -13.3661 -13.2824 -13.2754 -13.2155 -13.2106 -6.4952 -6.4948 -6.1750 -6.1730 -5.1513 -5.1509 -3.6729 -3.6627 -2.9503 -2.9172 -2.6276 -2.5933 -2.2646 -2.2328 -2.1523 -2.1331 -1.9986 -1.9885 -1.9280 -1.9099 -1.5482 -1.5172 -1.4285 -1.4030 0.6252 0.6261 0.6366 0.6415 1.1237 1.1310 1.2138 1.2214 1.3328 1.3396 1.5587 1.5640 1.6737 1.6871 2.0972 2.1008 2.3563 2.3612 2.5224 2.5268 2.6242 2.6281 2.7680 2.7698 2.8658 2.8692 2.9655 2.9732 3.0716 3.0749 3.1083 3.1141 3.2702 3.2768 3.4618 3.4709 3.4785 3.4848 3.5937 3.6124 3.8812 3.8893 4.0214 4.0250 4.1516 4.1542 4.2712 4.2792 9.6420 9.6430 9.9549 9.9595 10.2930 10.2968 12.1372 12.2425 12.2521 12.3098 12.3725 12.5006 12.6973 12.7327 12.8610 12.9500 13.1465 13.1969 13.4537 13.5575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 6768 PWs) bands (ev): -16.0455 -16.0452 -15.8097 -15.8090 -15.4549 -15.4549 -14.9032 -14.8999 -14.3161 -14.3085 -14.2995 -14.2923 -13.5957 -13.5912 -13.5306 -13.5280 -13.4675 -13.4664 -13.4393 -13.4285 -13.3195 -13.3145 -13.3051 -13.2987 -5.9810 -5.9786 -5.8585 -5.8559 -5.1878 -5.1866 -3.7155 -3.7036 -3.1277 -3.1111 -2.5131 -2.5064 -2.2755 -2.2478 -2.1143 -2.0923 -2.0146 -1.9911 -1.6292 -1.6230 -1.4165 -1.3978 -1.0272 -1.0145 0.5322 0.5418 0.6185 0.6222 0.7152 0.7200 1.0932 1.1090 1.2190 1.2268 1.6388 1.6440 1.8070 1.8135 1.9050 1.9076 2.1272 2.1340 2.3096 2.3113 2.5045 2.5103 2.6739 2.6765 2.8705 2.8751 2.9283 2.9313 3.1030 3.1116 3.3056 3.3067 3.3694 3.3733 3.4129 3.4186 3.5646 3.5656 3.7229 3.7273 3.8304 3.8376 4.0477 4.0528 4.2603 4.2652 4.2746 4.2754 9.8871 9.8876 10.1217 10.1227 10.3209 10.3226 12.2635 12.3604 12.4493 12.4732 12.6696 12.7034 12.8575 12.9518 12.9681 13.0006 13.3295 13.3792 13.5283 13.5548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1471 ( 6768 PWs) bands (ev): -16.0066 -16.0059 -15.8808 -15.8801 -15.4176 -15.4175 -14.8942 -14.8914 -14.3614 -14.3536 -14.2724 -14.2643 -13.5834 -13.5755 -13.5321 -13.5280 -13.4872 -13.4759 -13.4484 -13.4378 -13.3152 -13.3119 -13.2957 -13.2869 -5.9823 -5.9794 -5.8711 -5.8674 -5.1560 -5.1544 -3.7498 -3.7394 -3.0516 -3.0194 -2.7656 -2.7328 -2.2190 -2.1946 -2.0548 -2.0172 -1.8754 -1.8708 -1.6071 -1.5962 -1.4765 -1.4571 -1.0719 -1.0655 0.4937 0.5012 0.6841 0.6976 0.8748 0.8874 0.9550 0.9621 1.2873 1.2978 1.5142 1.5224 1.5795 1.5857 1.9049 1.9116 2.1893 2.1947 2.4003 2.4039 2.5215 2.5299 2.6951 2.6967 2.8559 2.8643 3.0283 3.0309 3.1366 3.1436 3.1791 3.1809 3.3985 3.4086 3.5801 3.5855 3.6309 3.6348 3.6836 3.6893 3.7956 3.8055 3.9019 3.9050 4.2410 4.2431 4.2873 4.2967 9.9382 9.9395 9.9962 9.9984 10.4068 10.4082 12.2562 12.3149 12.3789 12.4458 12.6386 12.7576 12.8609 12.9315 13.0912 13.1204 13.2169 13.3194 13.4672 13.5006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6781 PWs) bands (ev): -16.1563 -16.1560 -15.8230 -15.8218 -15.5491 -15.5486 -14.8122 -14.8069 -14.3533 -14.3432 -14.1016 -14.0999 -13.5401 -13.5374 -13.5082 -13.5077 -13.4618 -13.4456 -13.4212 -13.4199 -13.3816 -13.3710 -13.2792 -13.2788 -6.0590 -6.0572 -5.9229 -5.9201 -5.1491 -5.1487 -3.6264 -3.6079 -3.2400 -3.2056 -2.7115 -2.7054 -2.2894 -2.2563 -1.9936 -1.9653 -1.8901 -1.8570 -1.7619 -1.7589 -1.3751 -1.3571 -1.1930 -1.1754 0.5574 0.5617 0.6787 0.6896 0.8158 0.8199 0.9865 0.9963 1.4073 1.4120 1.6553 1.6590 1.7276 1.7379 1.8921 1.8972 1.9796 1.9847 2.4263 2.4286 2.6439 2.6477 2.7524 2.7533 2.8486 2.8543 3.0236 3.0242 3.0396 3.0453 3.2937 3.2947 3.3825 3.3919 3.4810 3.4839 3.5202 3.5225 3.7044 3.7124 3.7571 3.7684 4.0688 4.0756 4.1107 4.1123 4.2796 4.2823 9.8817 9.8831 10.1504 10.1552 10.2713 10.2714 12.3450 12.3637 12.4065 12.4433 12.5351 12.5379 12.7845 12.8243 12.9838 13.0212 13.1673 13.2001 13.5602 13.5846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1471 ( 6761 PWs) bands (ev): -16.1023 -16.1018 -15.9550 -15.9542 -15.4279 -15.4278 -14.8764 -14.8726 -14.2846 -14.2749 -14.1612 -14.1556 -13.5373 -13.5278 -13.5190 -13.5140 -13.4560 -13.4439 -13.4242 -13.4209 -13.3544 -13.3427 -13.2960 -13.2931 -6.0547 -6.0514 -5.9546 -5.9531 -5.0930 -5.0921 -3.7005 -3.6939 -3.1066 -3.0759 -2.8719 -2.8464 -2.2234 -2.2074 -2.0640 -2.0379 -1.7946 -1.7825 -1.7005 -1.6786 -1.3769 -1.3577 -1.2655 -1.2455 0.5004 0.5074 0.5677 0.5763 1.0056 1.0097 1.1562 1.1660 1.3241 1.3269 1.4186 1.4273 1.7890 1.7993 1.8740 1.8808 2.1680 2.1736 2.3517 2.3553 2.5295 2.5310 2.7119 2.7132 2.9363 2.9386 2.9834 2.9857 3.1787 3.1823 3.2269 3.2336 3.3600 3.3629 3.4985 3.5032 3.5288 3.5344 3.6615 3.6705 3.8904 3.8962 4.0131 4.0158 4.1107 4.1129 4.2501 4.2564 9.9158 9.9187 10.0366 10.0417 10.3529 10.3544 12.3172 12.3518 12.4119 12.4311 12.5677 12.5876 12.6985 12.7546 13.0129 13.0635 13.1760 13.2016 13.4587 13.5045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 6770 PWs) bands (ev): -15.7946 -15.7940 -15.7474 -15.7469 -15.4576 -15.4574 -14.8875 -14.8796 -14.5991 -14.5937 -14.3497 -14.3449 -13.5890 -13.5827 -13.5310 -13.5304 -13.5008 -13.4932 -13.4476 -13.4431 -13.4073 -13.4012 -13.3511 -13.3490 -6.0565 -6.0553 -5.4504 -5.4470 -5.0721 -5.0719 -3.6858 -3.6636 -3.2377 -3.2283 -3.1011 -3.0916 -2.1268 -2.1155 -1.9012 -1.8903 -1.8453 -1.8374 -1.6325 -1.6207 -1.5275 -1.5177 -0.8058 -0.7991 0.4952 0.4988 0.8003 0.8037 0.9145 0.9170 1.0173 1.0175 1.0300 1.0302 1.4265 1.4293 1.8486 1.8508 1.8609 1.8657 2.1619 2.1664 2.2817 2.2823 2.4582 2.4586 2.6144 2.6168 2.6702 2.6723 2.9646 2.9647 3.1297 3.1333 3.2843 3.2857 3.4316 3.4338 3.5089 3.5106 3.5953 3.5958 3.7948 3.7957 3.9641 3.9676 4.0102 4.0172 4.0956 4.0977 4.3137 4.3142 9.9633 9.9643 10.2218 10.2257 10.3041 10.3060 12.4008 12.4327 12.4854 12.4871 12.7399 12.7631 12.8486 12.8674 12.9622 12.9784 13.1908 13.2476 13.6736 13.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1471 ( 6768 PWs) bands (ev): -15.7901 -15.7893 -15.7520 -15.7508 -15.4496 -15.4495 -14.9411 -14.9344 -14.5094 -14.5006 -14.3894 -14.3821 -13.5747 -13.5691 -13.5485 -13.5449 -13.5059 -13.4992 -13.4620 -13.4557 -13.3949 -13.3899 -13.3513 -13.3462 -5.9455 -5.9429 -5.6603 -5.6569 -4.9706 -4.9697 -3.6719 -3.6529 -3.2246 -3.2104 -3.1481 -3.1306 -2.1607 -2.1482 -2.0031 -1.9809 -1.7634 -1.7594 -1.5999 -1.5934 -1.3413 -1.3193 -0.9737 -0.9625 0.5285 0.5366 0.6670 0.6750 0.8967 0.9010 1.0070 1.0174 1.1860 1.1907 1.3900 1.3929 1.8300 1.8353 1.9440 1.9481 2.0335 2.0405 2.2305 2.2331 2.4296 2.4328 2.5861 2.5915 2.8479 2.8563 3.0101 3.0127 3.1223 3.1272 3.2421 3.2445 3.3390 3.3469 3.6518 3.6539 3.7151 3.7176 3.7628 3.7664 3.8568 3.8594 4.0101 4.0141 4.1206 4.1251 4.2404 4.2452 9.9870 9.9884 10.0825 10.0846 10.4221 10.4235 12.3847 12.4177 12.5067 12.5450 12.6437 12.7308 12.7971 12.8543 12.9497 12.9961 13.2832 13.3319 13.5089 13.5389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1471 ( 6781 PWs) bands (ev): -16.3896 -16.3895 -16.1927 -16.1923 -15.5164 -15.5163 -14.8654 -14.8641 -14.0408 -14.0369 -13.7866 -13.7818 -13.4542 -13.4491 -13.4387 -13.4328 -13.3741 -13.3688 -13.3614 -13.3561 -13.2587 -13.2475 -13.2373 -13.2347 -6.5031 -6.5021 -6.1648 -6.1640 -5.1501 -5.1494 -3.6951 -3.6784 -2.9171 -2.8828 -2.6381 -2.6031 -2.2669 -2.2182 -2.1696 -2.1390 -2.0002 -1.9661 -1.9031 -1.8934 -1.6710 -1.6515 -1.3256 -1.2999 0.5321 0.5425 0.6597 0.6613 1.1768 1.1884 1.2657 1.2729 1.3477 1.3505 1.4737 1.4800 1.8890 1.8919 1.9159 1.9190 2.3033 2.3097 2.5310 2.5427 2.6820 2.6840 2.7898 2.7909 2.8182 2.8257 2.9067 2.9101 3.0496 3.0552 3.1367 3.1438 3.3880 3.3910 3.4449 3.4582 3.4920 3.5061 3.5156 3.5158 3.8672 3.8710 4.1169 4.1198 4.1488 4.1559 4.2178 4.2229 9.6555 9.6577 9.9289 9.9318 10.3004 10.3033 12.1791 12.2456 12.3302 12.4067 12.4339 12.4944 12.5413 12.5618 12.8660 12.9708 13.1869 13.2365 13.3978 13.4890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1471 ( 6768 PWs) bands (ev): -15.9991 -15.9986 -15.8934 -15.8926 -15.4064 -15.4064 -14.9018 -14.8987 -14.3647 -14.3615 -14.2678 -14.2605 -13.5599 -13.5558 -13.5493 -13.5466 -13.4810 -13.4686 -13.4425 -13.4379 -13.3221 -13.3182 -13.2991 -13.2917 -6.0126 -6.0103 -5.8272 -5.8228 -5.1700 -5.1697 -3.7682 -3.7574 -3.0000 -2.9793 -2.7843 -2.7475 -2.1820 -2.1598 -2.0705 -2.0527 -1.9574 -1.9374 -1.6202 -1.6149 -1.2786 -1.2709 -1.1879 -1.1784 0.4627 0.4754 0.6062 0.6113 0.7971 0.8091 1.0441 1.0580 1.3404 1.3456 1.5857 1.5918 1.6661 1.6710 1.9407 1.9477 2.1625 2.1765 2.3648 2.3727 2.5207 2.5284 2.6122 2.6183 2.7687 2.7707 3.0115 3.0141 3.1045 3.1089 3.2815 3.2875 3.4000 3.4080 3.4768 3.4819 3.6317 3.6323 3.6938 3.6975 3.8613 3.8641 4.0240 4.0280 4.2031 4.2063 4.2565 4.2629 9.8929 9.8947 10.0392 10.0413 10.4067 10.4076 12.2448 12.3125 12.4963 12.5549 12.5648 12.6566 12.8642 12.9247 13.0070 13.0617 13.2933 13.3671 13.5663 13.5799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1355 ev ! total energy = -469.45598028 Ry Harris-Foulkes estimate = -469.45598028 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.93142895 Ry hartree contribution = 131.43226579 Ry xc contribution = -134.02826751 Ry ewald contribution = -317.92854961 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file BAsO4.save init_run : 5.14s CPU 2.71s WALL ( 1 calls) electrons : 228.95s CPU 139.46s WALL ( 1 calls) Called by init_run: wfcinit : 4.30s CPU 2.22s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 187.74s CPU 117.37s WALL ( 23 calls) sum_band : 38.69s CPU 20.77s WALL ( 23 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 24 calls) v_h : 0.03s CPU 0.01s WALL ( 24 calls) v_xc : 0.32s CPU 0.17s WALL ( 24 calls) newd : 1.55s CPU 0.80s WALL ( 24 calls) mix_rho : 0.32s CPU 0.16s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.28s WALL ( 564 calls) cegterg : 183.67s CPU 115.24s WALL ( 276 calls) Called by sum_band: sum_band:bec : 1.79s CPU 0.91s WALL ( 276 calls) addusdens : 1.09s CPU 0.65s WALL ( 23 calls) Called by *egterg: h_psi : 128.00s CPU 75.00s WALL ( 976 calls) s_psi : 8.35s CPU 4.81s WALL ( 976 calls) g_psi : 0.20s CPU 0.13s WALL ( 688 calls) cdiaghg : 29.04s CPU 23.04s WALL ( 964 calls) cegterg:over : 6.64s CPU 4.77s WALL ( 688 calls) cegterg:upda : 6.03s CPU 3.84s WALL ( 688 calls) cegterg:last : 1.60s CPU 1.39s WALL ( 276 calls) cdiaghg:chol : 1.68s CPU 1.38s WALL ( 964 calls) cdiaghg:inve : 1.29s CPU 1.01s WALL ( 964 calls) cdiaghg:para : 2.10s CPU 1.80s WALL ( 1928 calls) Called by h_psi: h_psi:vloc : 107.22s CPU 62.87s WALL ( 976 calls) h_psi:vnl : 20.44s CPU 11.94s WALL ( 976 calls) add_vuspsi : 10.12s CPU 5.82s WALL ( 976 calls) General routines calbec : 15.10s CPU 8.59s WALL ( 1252 calls) fft : 0.81s CPU 0.40s WALL ( 728 calls) ffts : 0.10s CPU 0.07s WALL ( 188 calls) fftw : 128.73s CPU 74.01s WALL ( 399924 calls) interpolate : 0.31s CPU 0.17s WALL ( 188 calls) Parallel routines fft_scatter : 47.88s CPU 27.98s WALL ( 400840 calls) PWSCF : 3m57.13s CPU 2m25.80s WALL This run was terminated on: 6:13: 2 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=