Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 35 10 3494 1525 228 Max 63 36 11 3501 1554 235 Sum 2233 1285 367 125929 55553 8285 bravais-lattice index = 14 lattice parameter (alat) = 10.0174 a.u. unit-cell volume = 1278.9945 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 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)= 10.017437 celldm(2)= 1.000000 celldm(3)= 1.469157 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 1.469157 ) 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 0.680663 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 14 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 0.2268875), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2268875), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2268875), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2268875), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2268875), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.2268875), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.2268875), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.2268875), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.2268875), 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 = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 k( 13) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 14) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 125929 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 55553 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 408, 86) NL pseudopotentials 0.88 Mb ( 204, 283) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3496) G-vector shells 0.01 Mb ( 1656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 408, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.74 Mb ( 283, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.97732, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 83.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.1 secs total energy = -351.05668652 Ry Harris-Foulkes estimate = -356.18481966 Ry estimated scf accuracy < 6.52193943 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-03, avg # of iterations = 4.9 total cpu time spent up to now is 15.4 secs total energy = -343.11623004 Ry Harris-Foulkes estimate = -364.88113244 Ry estimated scf accuracy < 91.00318638 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-03, avg # of iterations = 4.8 total cpu time spent up to now is 21.7 secs total energy = -354.61582798 Ry Harris-Foulkes estimate = -356.25627264 Ry estimated scf accuracy < 5.94090769 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-03, avg # of iterations = 1.1 total cpu time spent up to now is 24.8 secs total energy = -354.93254327 Ry Harris-Foulkes estimate = -355.07981655 Ry estimated scf accuracy < 1.15324509 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.4 secs total energy = -355.29588388 Ry Harris-Foulkes estimate = -355.33147854 Ry estimated scf accuracy < 0.32012573 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 2.6 total cpu time spent up to now is 32.9 secs total energy = -355.30218959 Ry Harris-Foulkes estimate = -355.30734301 Ry estimated scf accuracy < 0.27689787 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 4.1 total cpu time spent up to now is 38.3 secs total energy = -355.28851686 Ry Harris-Foulkes estimate = -355.54579082 Ry estimated scf accuracy < 1.39295586 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 41.7 secs total energy = -355.13712957 Ry Harris-Foulkes estimate = -355.32115583 Ry estimated scf accuracy < 0.60041625 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 3.9 total cpu time spent up to now is 46.4 secs total energy = -355.26229406 Ry Harris-Foulkes estimate = -355.26108066 Ry estimated scf accuracy < 0.00164795 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 7.2 total cpu time spent up to now is 54.0 secs total energy = -355.26156270 Ry Harris-Foulkes estimate = -355.26524101 Ry estimated scf accuracy < 0.01340411 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 4.3 total cpu time spent up to now is 59.0 secs total energy = -355.26167756 Ry Harris-Foulkes estimate = -355.26246480 Ry estimated scf accuracy < 0.00197532 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.1 total cpu time spent up to now is 62.6 secs total energy = -355.26182125 Ry Harris-Foulkes estimate = -355.26188931 Ry estimated scf accuracy < 0.00015253 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 4.0 total cpu time spent up to now is 68.0 secs total energy = -355.26202009 Ry Harris-Foulkes estimate = -355.26201054 Ry estimated scf accuracy < 0.00010544 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 71.1 secs total energy = -355.26200472 Ry Harris-Foulkes estimate = -355.26202120 Ry estimated scf accuracy < 0.00013749 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 74.2 secs total energy = -355.26198156 Ry Harris-Foulkes estimate = -355.26200651 Ry estimated scf accuracy < 0.00010034 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.4 secs total energy = -355.26197493 Ry Harris-Foulkes estimate = -355.26198521 Ry estimated scf accuracy < 0.00003614 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 81.4 secs total energy = -355.26198366 Ry Harris-Foulkes estimate = -355.26198378 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 4.1 total cpu time spent up to now is 87.5 secs total energy = -355.26198398 Ry Harris-Foulkes estimate = -355.26198403 Ry estimated scf accuracy < 0.00000017 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 90.8 secs total energy = -355.26198397 Ry Harris-Foulkes estimate = -355.26198399 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 3.1 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6921 PWs) bands (ev): -18.4890 -18.4890 -15.2174 -15.2174 -14.8629 -14.8629 -12.6022 -12.6022 -11.7439 -11.7439 -11.7437 -11.7437 -11.6540 -11.6540 -10.7511 -10.7511 -10.7142 -10.7142 -5.2005 -5.2005 -3.8907 -3.8907 -3.6875 -3.6875 -3.4647 -3.4647 -3.3311 -3.3311 -0.8311 -0.8311 -0.5216 -0.5216 -0.3526 -0.3526 -0.3353 -0.3353 0.8023 0.8023 0.8757 0.8757 0.9079 0.9079 1.4927 1.4927 1.4931 1.4931 2.4908 2.4908 2.4946 2.4946 2.5142 2.5142 2.8292 2.8292 3.0721 3.0721 4.3781 4.3781 4.4628 4.4628 4.4786 4.4786 4.6131 4.6131 4.6308 4.6308 5.3591 5.3591 5.4409 5.4409 5.4663 5.4663 5.9127 5.9127 8.8734 8.8734 9.1456 9.1456 9.2831 9.2831 9.3087 9.3087 10.2174 10.2174 10.2221 10.2221 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 0.0000 0.0000 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 0.2269 ( 6920 PWs) bands (ev): -18.4888 -18.4888 -15.2159 -15.2159 -14.8637 -14.8637 -12.6268 -12.6268 -11.7435 -11.7435 -11.7432 -11.7432 -11.6206 -11.6206 -10.7518 -10.7518 -10.7149 -10.7149 -5.1997 -5.1997 -4.0122 -4.0122 -3.6917 -3.6917 -3.4967 -3.4967 -3.3102 -3.3102 -0.6500 -0.6500 -0.2396 -0.2396 -0.2124 -0.2124 -0.1639 -0.1639 0.7056 0.7056 0.7145 0.7145 0.7254 0.7254 1.5282 1.5282 1.5354 1.5354 1.8897 1.8897 2.4095 2.4095 2.4133 2.4133 2.8449 2.8449 3.0789 3.0789 4.4648 4.4648 4.5372 4.5372 4.5981 4.5981 4.6153 4.6153 4.6364 4.6364 5.0524 5.0524 5.4681 5.4681 5.5133 5.5133 6.9640 6.9640 8.3868 8.3868 9.2282 9.2282 9.2423 9.2423 9.3233 9.3233 10.1055 10.1055 10.1222 10.1222 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 0.0000 0.0000 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 ( 6959 PWs) bands (ev): -18.4702 -18.4702 -15.1889 -15.1889 -14.8930 -14.8930 -12.6557 -12.6557 -11.8868 -11.8868 -11.7923 -11.7923 -11.5534 -11.5534 -10.7897 -10.7897 -10.6190 -10.6190 -5.1507 -5.1507 -3.8522 -3.8522 -3.6721 -3.6721 -3.3922 -3.3922 -3.2923 -3.2923 -0.6175 -0.6175 -0.4311 -0.4311 -0.4100 -0.4100 -0.3197 -0.3197 0.8071 0.8071 0.9373 0.9373 1.0720 1.0720 1.4506 1.4506 1.5570 1.5570 2.2230 2.2230 2.3250 2.3250 2.6422 2.6422 2.7089 2.7089 3.0249 3.0249 3.8947 3.8947 4.2501 4.2501 4.4083 4.4083 4.5558 4.5558 4.9263 4.9263 5.1875 5.1875 5.3122 5.3122 5.4537 5.4537 6.3632 6.3632 8.6084 8.6084 8.8826 8.8826 9.0195 9.0195 9.1955 9.1955 10.1526 10.1526 10.1960 10.1960 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 0.0000 0.0000 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 0.2269 ( 6949 PWs) bands (ev): -18.4701 -18.4701 -15.1867 -15.1867 -14.8938 -14.8938 -12.6782 -12.6782 -11.8882 -11.8882 -11.7918 -11.7918 -11.5232 -11.5232 -10.7873 -10.7873 -10.6200 -10.6200 -5.1507 -5.1507 -3.9900 -3.9900 -3.5767 -3.5767 -3.4508 -3.4508 -3.3215 -3.3215 -0.4515 -0.4515 -0.3242 -0.3242 -0.2047 -0.2047 -0.0431 -0.0431 0.6355 0.6355 0.8189 0.8189 0.9231 0.9231 1.3434 1.3434 1.5717 1.5717 1.8606 1.8606 2.3480 2.3480 2.5839 2.5839 2.6655 2.6655 3.0293 3.0293 3.9561 3.9561 4.3152 4.3152 4.4392 4.4392 4.4711 4.4711 4.9529 4.9529 5.1263 5.1263 5.2982 5.2982 5.4669 5.4669 7.2291 7.2291 8.4557 8.4557 8.8245 8.8245 8.8893 8.8893 9.3135 9.3135 9.7875 9.7875 10.1173 10.1173 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 0.0000 0.0000 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 ( 6955 PWs) bands (ev): -18.4392 -18.4392 -15.1217 -15.1217 -14.9628 -14.9628 -12.7469 -12.7469 -12.0594 -12.0594 -11.8640 -11.8640 -11.3267 -11.3267 -10.9661 -10.9661 -10.4763 -10.4763 -5.0814 -5.0814 -3.7738 -3.7738 -3.7034 -3.7034 -3.3116 -3.3116 -3.0897 -3.0897 -0.5048 -0.5048 -0.4658 -0.4658 -0.1375 -0.1375 -0.0973 -0.0973 0.8325 0.8325 0.9203 0.9203 1.2941 1.2941 1.4130 1.4130 1.5945 1.5945 1.7338 1.7338 1.8738 1.8738 2.5929 2.5929 3.0345 3.0345 3.2777 3.2777 3.4753 3.4753 3.8994 3.8994 3.9750 3.9750 4.3999 4.3999 4.9873 4.9873 5.0604 5.0604 5.2899 5.2899 5.3988 5.3988 7.0700 7.0700 7.9908 7.9908 8.4626 8.4626 8.7811 8.7811 9.1944 9.1944 9.9334 9.9334 10.0950 10.0950 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 0.0000 0.0000 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 0.2269 ( 6975 PWs) bands (ev): -18.4392 -18.4392 -15.1186 -15.1186 -14.9633 -14.9633 -12.7651 -12.7651 -12.0671 -12.0671 -11.8634 -11.8634 -11.3021 -11.3021 -10.9566 -10.9566 -10.4773 -10.4773 -5.0826 -5.0826 -3.9113 -3.9113 -3.6097 -3.6097 -3.3963 -3.3963 -3.0652 -3.0652 -0.4706 -0.4706 -0.2561 -0.2561 -0.0522 -0.0522 0.2521 0.2521 0.6239 0.6239 0.8916 0.8916 1.0420 1.0420 1.2580 1.2580 1.5929 1.5929 1.6467 1.6467 1.8543 1.8543 2.6600 2.6600 3.0305 3.0305 3.2900 3.2900 3.4570 3.4570 3.9103 3.9103 3.9982 3.9982 4.3646 4.3646 4.7891 4.7891 5.1287 5.1287 5.3163 5.3163 5.4096 5.4096 7.6860 7.6860 8.2260 8.2260 8.3929 8.3929 8.7788 8.7788 9.0406 9.0406 9.6069 9.6069 9.9000 9.9000 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 0.0000 0.0000 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 ( 6963 PWs) bands (ev): -18.4452 -18.4452 -15.1383 -15.1383 -14.9457 -14.9457 -12.6985 -12.6985 -12.1573 -12.1573 -11.7499 -11.7499 -11.3912 -11.3912 -10.8949 -10.8949 -10.5196 -10.5196 -5.0916 -5.0916 -3.7973 -3.7973 -3.6850 -3.6850 -3.3155 -3.3155 -3.1619 -3.1619 -0.5588 -0.5588 -0.3629 -0.3629 -0.2306 -0.2306 -0.1397 -0.1397 0.7193 0.7193 1.0116 1.0116 1.3034 1.3034 1.3465 1.3465 1.5210 1.5210 1.7219 1.7219 2.2166 2.2166 2.7540 2.7540 2.9564 2.9564 3.0892 3.0892 3.3208 3.3208 4.0025 4.0025 4.1802 4.1802 4.5617 4.5617 4.9219 4.9219 5.0140 5.0140 5.2619 5.2619 5.4540 5.4540 6.8805 6.8805 8.2388 8.2388 8.3601 8.3601 9.0676 9.0676 9.0977 9.0977 9.6083 9.6083 10.8196 10.8196 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 0.0000 0.0000 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 0.2269 ( 6966 PWs) bands (ev): -18.4451 -18.4451 -15.1358 -15.1358 -14.9459 -14.9459 -12.7173 -12.7173 -12.1628 -12.1628 -11.7499 -11.7499 -11.3654 -11.3654 -10.8882 -10.8882 -10.5203 -10.5203 -5.0887 -5.0887 -3.9103 -3.9103 -3.5745 -3.5745 -3.4169 -3.4169 -3.1861 -3.1861 -0.5037 -0.5037 -0.1765 -0.1765 -0.0339 -0.0339 0.1577 0.1577 0.5538 0.5538 0.9085 0.9085 1.1079 1.1079 1.2214 1.2214 1.4336 1.4336 1.6623 1.6623 2.1231 2.1231 2.8125 2.8125 2.9419 2.9419 3.0876 3.0876 3.3641 3.3641 4.0623 4.0623 4.0913 4.0913 4.5776 4.5776 4.7748 4.7748 5.0624 5.0624 5.2500 5.2500 5.4762 5.4762 7.5996 7.5996 8.5291 8.5291 8.5876 8.5876 8.7036 8.7036 8.9069 8.9069 9.1018 9.1018 10.7130 10.7130 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 0.0000 0.0000 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 ( 6947 PWs) bands (ev): -18.4295 -18.4295 -15.0798 -15.0798 -15.0055 -15.0055 -12.6838 -12.6838 -12.3536 -12.3536 -11.7227 -11.7227 -11.2002 -11.2002 -11.0483 -11.0483 -10.4733 -10.4733 -5.0556 -5.0556 -3.7514 -3.7514 -3.7010 -3.7010 -3.2868 -3.2868 -3.0556 -3.0556 -0.6332 -0.6332 -0.3058 -0.3058 -0.1104 -0.1104 0.1854 0.1854 0.6661 0.6661 1.0411 1.0411 1.2413 1.2413 1.3357 1.3357 1.6138 1.6138 1.6731 1.6731 1.8562 1.8562 2.2780 2.2780 3.2023 3.2023 3.4137 3.4137 3.6777 3.6777 3.7782 3.7782 3.9448 3.9448 4.2317 4.2317 4.6719 4.6719 4.9617 4.9617 5.3634 5.3634 5.4500 5.4500 7.4147 7.4147 7.7670 7.7670 8.1262 8.1262 8.9944 8.9944 9.1769 9.1769 9.3707 9.3707 10.8738 10.8738 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 0.0000 0.0000 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 0.2269 ( 6970 PWs) bands (ev): -18.4295 -18.4295 -15.0774 -15.0774 -15.0050 -15.0050 -12.6991 -12.6991 -12.3632 -12.3632 -11.7228 -11.7228 -11.1799 -11.1799 -11.0358 -11.0358 -10.4739 -10.4739 -5.0522 -5.0522 -3.8213 -3.8213 -3.6572 -3.6572 -3.3657 -3.3657 -3.0728 -3.0728 -0.5986 -0.5986 -0.0512 -0.0512 0.1193 0.1193 0.3462 0.3462 0.5335 0.5335 0.9774 0.9774 1.0085 1.0085 1.1791 1.1791 1.5365 1.5365 1.6352 1.6352 1.8465 1.8465 2.3240 2.3240 3.2215 3.2215 3.4516 3.4516 3.6896 3.6896 3.7740 3.7740 3.9515 3.9515 4.1443 4.1443 4.5533 4.5533 5.0234 5.0234 5.3462 5.3462 5.4438 5.4438 8.0359 8.0359 8.2281 8.2281 8.4484 8.4484 8.6540 8.6540 8.6784 8.6784 8.9519 8.9519 10.7138 10.7138 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 0.0000 0.0000 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 0.2269 ( 6949 PWs) bands (ev): -18.4701 -18.4701 -15.1869 -15.1869 -14.8936 -14.8936 -12.6781 -12.6781 -11.8890 -11.8890 -11.7918 -11.7918 -11.5226 -11.5226 -10.7873 -10.7873 -10.6200 -10.6200 -5.1505 -5.1505 -3.9826 -3.9826 -3.6111 -3.6111 -3.4419 -3.4419 -3.3021 -3.3021 -0.4483 -0.4483 -0.3173 -0.3173 -0.2237 -0.2237 -0.0405 -0.0405 0.6564 0.6564 0.7600 0.7600 0.9537 0.9537 1.4033 1.4033 1.5214 1.5214 1.8771 1.8771 2.3234 2.3234 2.6159 2.6159 2.6803 2.6803 2.9690 2.9690 3.9956 3.9956 4.3215 4.3215 4.3973 4.3973 4.4881 4.4881 4.9697 4.9697 5.1250 5.1250 5.2766 5.2766 5.4793 5.4793 7.2288 7.2288 8.4451 8.4451 8.8304 8.8304 8.9090 8.9090 9.2707 9.2707 9.8382 9.8382 10.1174 10.1174 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 0.0000 0.0000 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 0.2269 ( 6975 PWs) bands (ev): -18.4392 -18.4392 -15.1190 -15.1190 -14.9628 -14.9628 -12.7650 -12.7650 -12.0676 -12.0676 -11.8634 -11.8634 -11.3016 -11.3016 -10.9565 -10.9565 -10.4773 -10.4773 -5.0822 -5.0822 -3.8956 -3.8956 -3.6485 -3.6485 -3.3862 -3.3862 -3.0502 -3.0502 -0.4608 -0.4608 -0.2512 -0.2512 -0.0657 -0.0657 0.2063 0.2063 0.6847 0.6847 0.8173 0.8173 1.0984 1.0984 1.3333 1.3333 1.5144 1.5144 1.6261 1.6261 1.8998 1.8998 2.6131 2.6131 3.0400 3.0400 3.2819 3.2819 3.4820 3.4820 3.8923 3.8923 4.0137 4.0137 4.3625 4.3625 4.8039 4.8039 5.1124 5.1124 5.3184 5.3184 5.4145 5.4145 7.6943 7.6943 8.2229 8.2229 8.3754 8.3754 8.8173 8.8173 8.9952 8.9952 9.6125 9.6125 9.8992 9.8992 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 0.0000 0.0000 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 0.2269 ( 6966 PWs) bands (ev): -18.4451 -18.4451 -15.1357 -15.1357 -14.9459 -14.9459 -12.7181 -12.7181 -12.1640 -12.1640 -11.7497 -11.7497 -11.3640 -11.3640 -10.8862 -10.8862 -10.5209 -10.5209 -5.0978 -5.0978 -3.9325 -3.9325 -3.6710 -3.6710 -3.3035 -3.3035 -3.1419 -3.1419 -0.4284 -0.4284 -0.2319 -0.2319 -0.1182 -0.1182 0.1061 0.1061 0.6518 0.6518 0.7992 0.7992 1.0593 1.0593 1.3296 1.3296 1.5110 1.5110 1.7019 1.7019 2.0326 2.0326 2.7998 2.7998 2.9783 2.9783 3.0897 3.0897 3.3461 3.3461 4.0115 4.0115 4.1143 4.1143 4.5759 4.5759 4.8468 4.8468 5.0749 5.0749 5.2631 5.2631 5.4260 5.4260 7.5260 7.5260 8.2326 8.2326 8.3647 8.3647 8.8627 8.8627 9.2891 9.2891 9.4381 9.4381 10.5750 10.5750 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 0.0000 0.0000 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 0.2269 ( 6970 PWs) bands (ev): -18.4295 -18.4295 -15.0773 -15.0773 -15.0049 -15.0049 -12.7002 -12.7002 -12.3648 -12.3648 -11.7223 -11.7223 -11.1779 -11.1779 -11.0332 -11.0332 -10.4745 -10.4745 -5.0665 -5.0665 -3.8710 -3.8710 -3.7319 -3.7319 -3.2659 -3.2659 -2.9811 -2.9811 -0.5156 -0.5156 -0.2015 -0.2015 -0.0406 -0.0406 0.3641 0.3641 0.6903 0.6903 0.7997 0.7997 1.0854 1.0854 1.3486 1.3486 1.5381 1.5381 1.6255 1.6255 1.7673 1.7673 2.3392 2.3392 3.2253 3.2253 3.4549 3.4549 3.6567 3.6567 3.7576 3.7576 3.9152 3.9152 4.2117 4.2117 4.5860 4.5860 5.1639 5.1639 5.2778 5.2778 5.3786 5.3786 7.8372 7.8372 7.9624 7.9624 8.1020 8.1020 9.0218 9.0218 9.0491 9.0491 9.3036 9.3036 10.5951 10.5951 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 0.0000 0.0000 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 5.7214 ev ! total energy = -355.26198399 Ry Harris-Foulkes estimate = -355.26198399 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.72400029 Ry hartree contribution = 140.15186749 Ry xc contribution = -97.29902048 Ry ewald contribution = -201.39083070 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file BaAl2xSiO4x2.save init_run : 1.78s CPU 1.91s WALL ( 1 calls) electrons : 88.94s CPU 89.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.23s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 71.16s CPU 71.95s WALL ( 20 calls) sum_band : 13.46s CPU 13.59s WALL ( 20 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.14s WALL ( 21 calls) newd : 4.08s CPU 4.19s WALL ( 21 calls) mix_rho : 0.11s CPU 0.12s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.33s WALL ( 574 calls) cegterg : 67.48s CPU 68.17s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.89s WALL ( 280 calls) addusdens : 3.27s CPU 3.32s WALL ( 20 calls) Called by *egterg: h_psi : 40.68s CPU 41.04s WALL ( 1184 calls) s_psi : 4.47s CPU 4.57s WALL ( 1184 calls) g_psi : 0.10s CPU 0.11s WALL ( 890 calls) cdiaghg : 14.71s CPU 14.85s WALL ( 1170 calls) cegterg:over : 2.92s CPU 2.88s WALL ( 890 calls) cegterg:upda : 2.26s CPU 2.38s WALL ( 890 calls) cegterg:last : 1.16s CPU 1.18s WALL ( 318 calls) cdiaghg:chol : 0.86s CPU 0.90s WALL ( 1170 calls) cdiaghg:inve : 0.59s CPU 0.60s WALL ( 1170 calls) cdiaghg:para : 1.24s CPU 1.14s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 31.38s CPU 31.80s WALL ( 1184 calls) h_psi:vnl : 9.12s CPU 9.08s WALL ( 1184 calls) add_vuspsi : 4.87s CPU 4.74s WALL ( 1184 calls) General routines calbec : 5.78s CPU 5.89s WALL ( 1464 calls) fft : 0.65s CPU 0.66s WALL ( 635 calls) ffts : 0.04s CPU 0.04s WALL ( 164 calls) fftw : 34.44s CPU 34.78s WALL ( 317908 calls) interpolate : 0.12s CPU 0.12s WALL ( 164 calls) Parallel routines fft_scatter : 12.50s CPU 12.44s WALL ( 318707 calls) PWSCF : 1m35.08s CPU 1m37.46s WALL This run was terminated on: 18:27:17 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=