Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:55 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 35 32 9 1975 1714 281 Max 36 33 11 1982 1731 288 Sum 1261 1159 351 71233 62091 10219 bravais-lattice index = 14 lattice parameter (alat) = 11.0413 a.u. unit-cell volume = 1573.7460 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.041271 celldm(2)= 1.000000 celldm(3)= 1.729653 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.736942 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.736942 0.675956 0.000000 ) a(3) = ( 0.000000 0.000000 1.729653 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.090222 -0.000000 ) b(2) = ( 0.000000 1.479386 -0.000000 ) b(3) = ( 0.000000 0.000000 0.578151 ) 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 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. # 3 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) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.8648267 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8648267 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 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 0.1927168), wk = 0.0266667 k( 3) = ( 0.0000000 0.2958773 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2958773 0.1927168), wk = 0.0533333 k( 5) = ( 0.0000000 0.5917545 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.5917545 0.1927168), wk = 0.0533333 k( 7) = ( 0.2000000 0.2180444 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2180444 0.1927168), wk = 0.0533333 k( 9) = ( 0.2000000 0.5139217 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.5139217 0.1927168), wk = 0.0533333 k( 11) = ( 0.2000000 0.8097989 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.8097989 0.1927168), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3737101 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3737101 0.1927168), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0778329 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0778329 0.1927168), wk = 0.0533333 k( 17) = ( 0.4000000 0.4360888 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.4360888 0.1927168), wk = 0.0533333 k( 19) = ( 0.4000000 0.7319661 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.7319661 0.1927168), wk = 0.0533333 k( 21) = ( 0.4000000 1.0278433 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.0278433 0.1927168), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1556657 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1556657 0.1927168), wk = 0.0533333 k( 25) = ( 0.4000000 0.1402115 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.1402115 0.1927168), wk = 0.0533333 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 71233 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 62091 G-vectors FFT dimensions: ( 48, 48, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 440, 58) NL pseudopotentials 1.15 Mb ( 220, 342) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 1981) G-vector shells 0.01 Mb ( 971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 440, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.61 Mb ( 342, 2, 58) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 47.95466, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 4.1 total cpu time spent up to now is 19.8 secs total energy = -191.52678758 Ry Harris-Foulkes estimate = -191.61761707 Ry estimated scf accuracy < 0.20565054 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 4.8 total cpu time spent up to now is 27.7 secs total energy = -191.53965914 Ry Harris-Foulkes estimate = -191.62357790 Ry estimated scf accuracy < 0.16050874 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.3 total cpu time spent up to now is 33.9 secs total energy = -191.58090772 Ry Harris-Foulkes estimate = -191.58742223 Ry estimated scf accuracy < 0.01607238 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 4.1 total cpu time spent up to now is 40.8 secs total energy = -191.58423638 Ry Harris-Foulkes estimate = -191.58483097 Ry estimated scf accuracy < 0.00134551 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.80E-06, avg # of iterations = 7.1 total cpu time spent up to now is 49.1 secs total energy = -191.58450163 Ry Harris-Foulkes estimate = -191.58453750 Ry estimated scf accuracy < 0.00008075 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.3 total cpu time spent up to now is 55.8 secs total energy = -191.58452552 Ry Harris-Foulkes estimate = -191.58452774 Ry estimated scf accuracy < 0.00000590 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.5 total cpu time spent up to now is 62.9 secs total energy = -191.58452775 Ry Harris-Foulkes estimate = -191.58452779 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 69.9 secs total energy = -191.58452786 Ry Harris-Foulkes estimate = -191.58452786 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-11, avg # of iterations = 3.1 total cpu time spent up to now is 76.8 secs total energy = -191.58452786 Ry Harris-Foulkes estimate = -191.58452787 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 82.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7773 PWs) bands (ev): -20.3178 -20.3178 -20.3155 -20.3155 -7.0249 -7.0249 -6.9874 -6.9874 -5.2063 -5.2063 -5.0830 -5.0830 -4.9157 -4.9157 -4.8948 -4.8948 -2.5650 -2.5650 -1.2671 -1.2671 -0.9661 -0.9661 1.7270 1.7270 2.5271 2.5271 3.6383 3.6383 3.8140 3.8140 4.1133 4.1133 4.4354 4.4354 5.2199 5.2199 5.7599 5.7599 6.0787 6.0787 6.3445 6.3445 6.6559 6.6559 6.7941 6.7941 7.1775 7.1775 7.5221 7.5221 8.3843 8.3843 8.7668 8.7668 9.1194 9.1194 9.1401 9.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1927 ( 7778 PWs) bands (ev): -20.3172 -20.3172 -20.3161 -20.3161 -7.0154 -7.0154 -6.9967 -6.9967 -5.1772 -5.1772 -5.1151 -5.1151 -4.9127 -4.9127 -4.9031 -4.9031 -2.3755 -2.3755 -1.8697 -1.8697 -0.1886 -0.1886 0.8589 0.8589 3.3005 3.3005 3.6840 3.6840 3.7649 3.7649 3.9161 3.9161 4.6808 4.6808 5.3250 5.3250 5.6020 5.6020 5.6463 5.6463 6.1962 6.1962 6.9309 6.9309 7.0694 7.0694 7.3995 7.3995 7.4476 7.4476 8.1941 8.1941 8.5308 8.5308 8.6290 8.6290 9.2294 9.2294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2959-0.0000 ( 7764 PWs) bands (ev): -20.3073 -20.3073 -20.3052 -20.3052 -7.0489 -7.0489 -7.0209 -7.0209 -5.1693 -5.1693 -5.0878 -5.0878 -5.0464 -5.0464 -5.0291 -5.0291 -2.1809 -2.1809 -1.0455 -1.0455 -0.7375 -0.7375 1.7244 1.7244 2.3255 2.3255 3.1529 3.1529 3.1788 3.1788 4.1372 4.1372 4.4887 4.4887 4.8491 4.8491 5.5319 5.5319 5.6014 5.6014 5.6511 5.6511 5.6753 5.6753 6.7256 6.7256 7.4055 7.4055 8.2665 8.2665 8.7209 8.7209 8.9880 8.9880 9.2512 9.2512 9.3004 9.3004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2959 0.1927 ( 7762 PWs) bands (ev): -20.3068 -20.3068 -20.3057 -20.3057 -7.0435 -7.0435 -7.0262 -7.0262 -5.1475 -5.1475 -5.1031 -5.1031 -5.0578 -5.0578 -5.0281 -5.0281 -2.0186 -2.0186 -1.5750 -1.5750 -0.0367 -0.0367 0.9291 0.9291 2.7388 2.7388 2.9849 2.9849 3.6674 3.6674 4.1603 4.1603 4.3931 4.3931 4.8297 4.8297 5.4224 5.4224 5.4856 5.4856 5.8700 5.8700 5.9487 5.9487 6.3642 6.3642 6.8714 6.8714 8.2187 8.2187 8.4536 8.4536 9.1017 9.1017 9.6360 9.6360 9.7149 9.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5918-0.0000 ( 7745 PWs) bands (ev): -20.2902 -20.2902 -20.2884 -20.2884 -7.0977 -7.0977 -7.0865 -7.0865 -5.2582 -5.2582 -5.2391 -5.2391 -5.0795 -5.0795 -5.0280 -5.0280 -1.3201 -1.3201 -0.6002 -0.6002 -0.3186 -0.3186 0.9743 0.9743 1.6231 1.6231 2.5153 2.5153 2.6831 2.6831 4.0406 4.0406 4.2069 4.2069 4.6557 4.6557 5.1452 5.1452 5.4097 5.4097 5.6719 5.6719 6.0837 6.0837 6.1161 6.1161 6.4407 6.4407 8.3529 8.3529 8.6050 8.6050 8.9424 8.9424 9.4041 9.4041 9.6723 9.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5918 0.1927 ( 7742 PWs) bands (ev): -20.2897 -20.2897 -20.2888 -20.2888 -7.0963 -7.0963 -7.0878 -7.0878 -5.2565 -5.2565 -5.2413 -5.2413 -5.0670 -5.0670 -5.0412 -5.0412 -1.2077 -1.2077 -0.9093 -0.9093 0.0596 0.0596 0.5955 0.5955 1.9320 1.9320 2.3158 2.3158 3.0176 3.0176 3.6156 3.6156 4.4010 4.4010 4.6482 4.6482 4.8958 4.8958 5.1767 5.1767 5.8170 5.8170 6.1827 6.1827 6.2997 6.2997 6.8269 6.8269 8.3040 8.3040 8.5305 8.5305 8.9101 8.9101 9.3499 9.3500 9.5817 9.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2180-0.0000 ( 7764 PWs) bands (ev): -20.3073 -20.3073 -20.3052 -20.3052 -7.0489 -7.0489 -7.0209 -7.0209 -5.1693 -5.1693 -5.0878 -5.0878 -5.0464 -5.0464 -5.0291 -5.0291 -2.1809 -2.1809 -1.0455 -1.0455 -0.7375 -0.7375 1.7244 1.7244 2.3255 2.3255 3.1529 3.1529 3.1788 3.1788 4.1372 4.1372 4.4887 4.4887 4.8491 4.8491 5.5319 5.5319 5.6014 5.6014 5.6511 5.6511 5.6753 5.6753 6.7256 6.7256 7.4055 7.4055 8.2665 8.2665 8.7209 8.7209 8.9880 8.9880 9.2512 9.2512 9.3004 9.3005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2180 0.1927 ( 7762 PWs) bands (ev): -20.3068 -20.3068 -20.3057 -20.3057 -7.0435 -7.0435 -7.0262 -7.0262 -5.1475 -5.1475 -5.1031 -5.1031 -5.0578 -5.0578 -5.0281 -5.0281 -2.0186 -2.0186 -1.5750 -1.5750 -0.0367 -0.0367 0.9291 0.9291 2.7388 2.7388 2.9849 2.9849 3.6674 3.6674 4.1603 4.1603 4.3931 4.3931 4.8297 4.8297 5.4224 5.4224 5.4856 5.4856 5.8700 5.8700 5.9487 5.9487 6.3642 6.3642 6.8714 6.8714 8.2187 8.2187 8.4536 8.4536 9.1017 9.1017 9.6360 9.6360 9.7149 9.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5139-0.0000 ( 7745 PWs) bands (ev): -20.2903 -20.2903 -20.2885 -20.2885 -7.0944 -7.0944 -7.0841 -7.0841 -5.2493 -5.2493 -5.2358 -5.2358 -5.0744 -5.0744 -5.0190 -5.0190 -1.4185 -1.4185 -0.6233 -0.6233 -0.3673 -0.3673 1.0345 1.0345 1.9349 1.9349 2.2355 2.2355 3.0412 3.0412 3.6731 3.6731 4.5315 4.5315 4.9570 4.9570 5.0371 5.0371 5.3461 5.3461 5.4055 5.4055 5.5343 5.5343 5.9675 5.9675 6.4760 6.4760 8.5778 8.5778 8.7224 8.7224 8.9503 8.9503 9.2374 9.2374 9.3971 9.3971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5139 0.1927 ( 7752 PWs) bands (ev): -20.2899 -20.2899 -20.2890 -20.2890 -7.0919 -7.0919 -7.0864 -7.0864 -5.2492 -5.2492 -5.2355 -5.2355 -5.0615 -5.0615 -5.0337 -5.0337 -1.2969 -1.2969 -0.9718 -0.9718 0.0506 0.0506 0.6225 0.6225 2.3686 2.3686 2.4572 2.4572 2.9069 2.9069 3.1313 3.1313 4.6588 4.6588 4.9119 4.9119 5.1999 5.1999 5.3064 5.3064 5.3627 5.3627 5.4701 5.4701 6.0422 6.0422 6.8520 6.8520 8.2735 8.2735 8.3887 8.3887 9.1377 9.1377 9.4134 9.4134 9.6346 9.6346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8098-0.0000 ( 7754 PWs) bands (ev): -20.2898 -20.2898 -20.2882 -20.2882 -7.1084 -7.1084 -7.0845 -7.0845 -5.2887 -5.2887 -5.2224 -5.2224 -5.0897 -5.0897 -5.0489 -5.0489 -1.1294 -1.1294 -0.5759 -0.5759 -0.2016 -0.2016 0.8238 0.8238 1.5085 1.5085 1.9907 1.9907 2.7636 2.7636 3.6962 3.6962 4.7518 4.7518 4.9858 4.9858 5.3925 5.3925 5.5765 5.5765 5.7165 5.7165 5.7719 5.7719 6.1329 6.1329 6.7993 6.7993 8.3514 8.3514 9.0178 9.0178 9.1720 9.1720 9.2673 9.2673 9.4604 9.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8098 0.1927 ( 7740 PWs) bands (ev): -20.2894 -20.2894 -20.2886 -20.2886 -7.1082 -7.1082 -7.0846 -7.0846 -5.2881 -5.2881 -5.2241 -5.2241 -5.0802 -5.0802 -5.0578 -5.0578 -1.0441 -1.0441 -0.7976 -0.7976 0.1091 0.1091 0.5780 0.5780 1.5918 1.5918 1.7881 1.7881 3.2383 3.2383 3.8879 3.8879 4.1776 4.1776 4.5329 4.5329 5.3403 5.3403 5.3978 5.3978 5.9540 5.9540 6.3383 6.3383 6.4613 6.4613 6.8988 6.8988 8.3377 8.3377 8.5694 8.5694 9.0480 9.0480 9.3192 9.3192 9.3986 9.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3737 0.0000 ( 7750 PWs) bands (ev): -20.3065 -20.3065 -20.3046 -20.3046 -7.0621 -7.0621 -7.0357 -7.0357 -5.1950 -5.1950 -5.1669 -5.1669 -5.0617 -5.0617 -5.0312 -5.0312 -1.8482 -1.8482 -1.0118 -1.0118 -0.5185 -0.5185 1.3884 1.3884 1.7633 1.7633 2.4413 2.4413 3.2966 3.2966 3.9503 3.9503 4.9391 4.9391 5.3430 5.3430 5.6826 5.6826 5.9848 5.9848 6.1399 6.1399 6.3310 6.3310 7.0855 7.0855 7.1006 7.1006 8.1228 8.1228 8.8397 8.8397 9.1106 9.1106 9.4709 9.4709 9.7248 9.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3737 0.1927 ( 7766 PWs) bands (ev): -20.3060 -20.3060 -20.3051 -20.3051 -7.0603 -7.0603 -7.0375 -7.0375 -5.1932 -5.1932 -5.1673 -5.1673 -5.0616 -5.0616 -5.0335 -5.0335 -1.7247 -1.7247 -1.3767 -1.3767 0.0150 0.0150 0.8411 0.8411 1.9187 1.9187 2.1857 2.1857 4.0260 4.0260 4.1300 4.1300 4.8862 4.8862 5.1315 5.1315 5.4385 5.4385 5.6271 5.6271 6.3881 6.3881 6.4773 6.4773 6.7252 6.7252 7.0965 7.0965 8.4290 8.4290 8.8008 8.8008 9.1108 9.1108 9.4834 9.4834 9.5907 9.5907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0778-0.0000 ( 7774 PWs) bands (ev): -20.3172 -20.3172 -20.3151 -20.3151 -7.0320 -7.0320 -7.0032 -7.0032 -5.2223 -5.2223 -5.1414 -5.1414 -4.9340 -4.9340 -4.9088 -4.9088 -2.3268 -2.3268 -1.2679 -1.2679 -0.7735 -0.7735 1.3963 1.3963 2.0819 2.0819 3.2097 3.2097 3.3780 3.3780 4.9191 4.9191 5.2465 5.2465 5.4049 5.4049 5.6077 5.6077 5.8591 5.8591 6.5361 6.5361 6.7933 6.7933 6.9231 6.9231 7.6946 7.6946 7.9124 7.9124 8.4240 8.4240 8.4327 8.4327 8.8192 8.8192 9.4232 9.4232 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 0.9985 0.9985 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0778 0.1927 ( 7779 PWs) bands (ev): -20.3167 -20.3167 -20.3156 -20.3156 -7.0248 -7.0248 -7.0104 -7.0104 -5.2027 -5.2027 -5.1620 -5.1620 -4.9292 -4.9292 -4.9163 -4.9163 -2.1661 -2.1661 -1.7311 -1.7311 -0.1451 -0.1451 0.7733 0.7733 2.3202 2.3202 2.7660 2.7660 4.2874 4.2874 5.0603 5.0603 5.2346 5.2346 5.3372 5.3372 5.5987 5.5987 5.6739 5.6739 6.0874 6.0874 6.9752 6.9752 7.0322 7.0322 7.6387 7.6387 7.9175 7.9175 8.0871 8.0871 8.2946 8.2946 8.7714 8.7714 9.2225 9.2226 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4361-0.0000 ( 7745 PWs) bands (ev): -20.2902 -20.2902 -20.2884 -20.2884 -7.0977 -7.0977 -7.0865 -7.0865 -5.2582 -5.2582 -5.2391 -5.2391 -5.0795 -5.0795 -5.0280 -5.0280 -1.3201 -1.3201 -0.6002 -0.6002 -0.3186 -0.3186 0.9743 0.9743 1.6231 1.6231 2.5153 2.5153 2.6831 2.6831 4.0406 4.0406 4.2069 4.2069 4.6557 4.6557 5.1452 5.1452 5.4097 5.4097 5.6719 5.6719 6.0837 6.0837 6.1161 6.1161 6.4407 6.4407 8.3529 8.3529 8.6050 8.6050 8.9423 8.9424 9.4041 9.4041 9.6723 9.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4361 0.1927 ( 7742 PWs) bands (ev): -20.2897 -20.2897 -20.2888 -20.2888 -7.0963 -7.0963 -7.0878 -7.0878 -5.2565 -5.2565 -5.2413 -5.2413 -5.0670 -5.0670 -5.0412 -5.0412 -1.2077 -1.2077 -0.9093 -0.9093 0.0596 0.0596 0.5955 0.5955 1.9320 1.9320 2.3158 2.3158 3.0176 3.0176 3.6156 3.6156 4.4010 4.4010 4.6482 4.6482 4.8958 4.8958 5.1767 5.1767 5.8170 5.8170 6.1827 6.1827 6.2997 6.2997 6.8269 6.8269 8.3040 8.3040 8.5305 8.5305 8.9101 8.9101 9.3500 9.3500 9.5817 9.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7320-0.0000 ( 7754 PWs) bands (ev): -20.2898 -20.2898 -20.2882 -20.2882 -7.1084 -7.1084 -7.0845 -7.0845 -5.2887 -5.2887 -5.2224 -5.2224 -5.0897 -5.0897 -5.0489 -5.0489 -1.1294 -1.1294 -0.5759 -0.5759 -0.2016 -0.2016 0.8238 0.8238 1.5085 1.5085 1.9907 1.9907 2.7636 2.7636 3.6962 3.6962 4.7518 4.7518 4.9858 4.9858 5.3925 5.3925 5.5765 5.5765 5.7165 5.7165 5.7719 5.7719 6.1329 6.1329 6.7993 6.7993 8.3514 8.3514 9.0178 9.0178 9.1720 9.1720 9.2673 9.2673 9.4604 9.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7320 0.1927 ( 7740 PWs) bands (ev): -20.2894 -20.2894 -20.2886 -20.2886 -7.1082 -7.1082 -7.0846 -7.0846 -5.2881 -5.2881 -5.2241 -5.2241 -5.0802 -5.0802 -5.0578 -5.0578 -1.0441 -1.0441 -0.7976 -0.7976 0.1091 0.1091 0.5780 0.5780 1.5918 1.5918 1.7881 1.7881 3.2383 3.2383 3.8879 3.8879 4.1776 4.1776 4.5329 4.5329 5.3403 5.3403 5.3978 5.3978 5.9540 5.9540 6.3383 6.3383 6.4613 6.4613 6.8988 6.8988 8.3377 8.3377 8.5694 8.5694 9.0480 9.0480 9.3192 9.3192 9.3986 9.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0278-0.0000 ( 7736 PWs) bands (ev): -20.3060 -20.3060 -20.3043 -20.3043 -7.0718 -7.0718 -7.0435 -7.0435 -5.2362 -5.2362 -5.1883 -5.1883 -5.0590 -5.0590 -5.0398 -5.0398 -1.6061 -1.6061 -0.9826 -0.9826 -0.4076 -0.4076 1.1627 1.1627 1.4581 1.4581 2.2465 2.2465 3.3333 3.3333 3.9887 3.9887 4.7479 4.7479 5.3966 5.3966 5.8104 5.8104 6.0605 6.0605 6.6212 6.6212 6.8226 6.8226 7.1901 7.1901 7.7822 7.7822 8.4645 8.4645 8.5546 8.5546 8.9946 8.9946 9.2974 9.2974 9.4399 9.4399 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 0.5123 0.5123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0278 0.1927 ( 7755 PWs) bands (ev): -20.3056 -20.3056 -20.3047 -20.3047 -7.0716 -7.0716 -7.0438 -7.0438 -5.2362 -5.2362 -5.1910 -5.1910 -5.0585 -5.0585 -5.0369 -5.0369 -1.5159 -1.5159 -1.2448 -1.2448 0.0228 0.0228 0.7434 0.7434 1.5987 1.5987 1.9255 1.9255 4.0881 4.0881 4.1453 4.1453 4.7109 4.7109 5.1907 5.1907 5.4036 5.4036 5.8882 5.8882 6.4725 6.4725 6.9642 6.9642 7.5185 7.5185 7.5795 7.5795 8.5171 8.5171 8.8381 8.8381 9.0280 9.0280 9.0688 9.0688 9.5665 9.5665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1557-0.0000 ( 7754 PWs) bands (ev): -20.3162 -20.3162 -20.3144 -20.3144 -7.0426 -7.0426 -7.0312 -7.0312 -5.2541 -5.2541 -5.2306 -5.2306 -4.9430 -4.9430 -4.9261 -4.9261 -1.8880 -1.8880 -1.2601 -1.2601 -0.4999 -0.4999 0.9683 0.9683 1.3836 1.3836 3.1025 3.1025 3.3335 3.3335 4.5212 4.5212 5.2911 5.2911 5.6186 5.6186 6.1608 6.1608 6.5691 6.5691 6.9215 6.9215 6.9658 6.9658 7.7221 7.7221 8.0556 8.0556 8.2683 8.2683 8.3137 8.3137 8.4529 8.4529 8.6070 8.6070 9.8609 9.8613 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 0.9886 0.9886 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 = 0.4000-0.1557 0.1927 ( 7763 PWs) bands (ev): -20.3157 -20.3157 -20.3148 -20.3148 -7.0398 -7.0398 -7.0341 -7.0341 -5.2491 -5.2491 -5.2371 -5.2371 -4.9382 -4.9382 -4.9284 -4.9284 -1.7875 -1.7875 -1.5086 -1.5086 -0.1113 -0.1113 0.5629 0.5629 1.6496 1.6496 2.3338 2.3338 4.2183 4.2183 5.1850 5.1850 5.3322 5.3322 5.3666 5.3666 5.5064 5.5064 6.5237 6.5237 7.1248 7.1248 7.2382 7.2382 7.5477 7.5477 7.5818 7.5818 7.8967 7.8967 7.9620 7.9620 8.5037 8.5037 9.0155 9.0155 9.4064 9.4064 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402-0.0000 ( 7750 PWs) bands (ev): -20.3065 -20.3065 -20.3046 -20.3046 -7.0621 -7.0621 -7.0357 -7.0357 -5.1950 -5.1950 -5.1669 -5.1669 -5.0617 -5.0617 -5.0312 -5.0312 -1.8482 -1.8482 -1.0118 -1.0118 -0.5185 -0.5185 1.3884 1.3884 1.7633 1.7633 2.4413 2.4413 3.2966 3.2966 3.9503 3.9503 4.9391 4.9391 5.3430 5.3430 5.6826 5.6826 5.9848 5.9848 6.1399 6.1399 6.3310 6.3310 7.0855 7.0855 7.1006 7.1006 8.1228 8.1228 8.8397 8.8397 9.1106 9.1106 9.4709 9.4709 9.7248 9.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1402 0.1927 ( 7766 PWs) bands (ev): -20.3060 -20.3060 -20.3051 -20.3051 -7.0603 -7.0603 -7.0375 -7.0375 -5.1932 -5.1932 -5.1673 -5.1673 -5.0616 -5.0616 -5.0335 -5.0335 -1.7247 -1.7247 -1.3767 -1.3767 0.0150 0.0150 0.8411 0.8411 1.9187 1.9187 2.1857 2.1857 4.0260 4.0260 4.1300 4.1300 4.8862 4.8862 5.1315 5.1315 5.4385 5.4385 5.6271 5.6271 6.3881 6.3881 6.4773 6.4773 6.7252 6.7252 7.0965 7.0965 8.4290 8.4290 8.8008 8.8008 9.1108 9.1108 9.4834 9.4834 9.5907 9.5908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7828 ev ! total energy = -191.58452787 Ry Harris-Foulkes estimate = -191.58452787 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.77850463 Ry hartree contribution = 16.16388891 Ry xc contribution = -75.49905684 Ry ewald contribution = -141.02782332 Ry smearing contrib. (-TS) = -0.00004125 Ry convergence has been achieved in 10 iterations Writing output data file BaxAlSix2.save init_run : 2.73s CPU 2.85s WALL ( 1 calls) electrons : 75.60s CPU 76.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.33s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.57s CPU 63.23s WALL ( 11 calls) sum_band : 11.29s CPU 11.39s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.75s CPU 1.78s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.38s WALL ( 598 calls) cegterg : 56.48s CPU 56.98s WALL ( 286 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.21s WALL ( 286 calls) addusdens : 0.87s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 39.34s CPU 39.72s WALL ( 1420 calls) s_psi : 4.30s CPU 4.37s WALL ( 1420 calls) g_psi : 0.08s CPU 0.08s WALL ( 1108 calls) cdiaghg : 9.61s CPU 9.64s WALL ( 1368 calls) cegterg:over : 1.78s CPU 1.78s WALL ( 1108 calls) cegterg:upda : 1.57s CPU 1.60s WALL ( 1108 calls) cegterg:last : 0.42s CPU 0.45s WALL ( 286 calls) cdiaghg:chol : 0.58s CPU 0.57s WALL ( 1368 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 1368 calls) cdiaghg:para : 0.60s CPU 0.58s WALL ( 2736 calls) Called by h_psi: h_psi:vloc : 30.52s CPU 31.05s WALL ( 1420 calls) h_psi:vnl : 8.76s CPU 8.58s WALL ( 1420 calls) add_vuspsi : 4.92s CPU 4.89s WALL ( 1420 calls) General routines calbec : 5.21s CPU 4.91s WALL ( 1706 calls) fft : 0.12s CPU 0.11s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 33.69s CPU 34.43s WALL ( 223444 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 10.81s CPU 11.23s WALL ( 223867 calls) PWSCF : 1m22.68s CPU 1m26.19s WALL This run was terminated on: 19:15:21 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=