Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 2 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 3488 1529 228 Max 63 36 11 3495 1554 235 Sum 2233 1285 367 125689 55481 8285 bravais-lattice index = 14 lattice parameter (alat) = 10.0082 a.u. unit-cell volume = 1276.2884 (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)= 10.008197 celldm(2)= 1.000000 celldm(3)= 1.470113 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 1.470113 ) 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 0.680220 ) 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 0.2267399), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2267399), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2267399), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2267399), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2267399), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.2267399), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.2267399), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.2267399), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.2267399), 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: 125689 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 55481 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 ( 3494) G-vector shells 0.01 Mb ( 1703) 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= -0.000002 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 5.6 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 = 7.1 total cpu time spent up to now is 11.7 secs total energy = -354.83396512 Ry Harris-Foulkes estimate = -357.62239840 Ry estimated scf accuracy < 3.86659187 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.9 secs total energy = -355.89976615 Ry Harris-Foulkes estimate = -357.67348821 Ry estimated scf accuracy < 3.65404351 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 1.2 total cpu time spent up to now is 20.0 secs total energy = -355.94868437 Ry Harris-Foulkes estimate = -356.20568095 Ry estimated scf accuracy < 0.54870884 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 4.6 total cpu time spent up to now is 26.0 secs total energy = -356.70740226 Ry Harris-Foulkes estimate = -356.82257367 Ry estimated scf accuracy < 0.59560492 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 1.1 total cpu time spent up to now is 29.1 secs total energy = -356.62411778 Ry Harris-Foulkes estimate = -356.71298236 Ry estimated scf accuracy < 0.36572129 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.8 secs total energy = -356.65299633 Ry Harris-Foulkes estimate = -356.65959386 Ry estimated scf accuracy < 0.06956929 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 3.6 total cpu time spent up to now is 36.4 secs total energy = -356.64443279 Ry Harris-Foulkes estimate = -356.65486171 Ry estimated scf accuracy < 0.05193202 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.8 secs total energy = -356.64242792 Ry Harris-Foulkes estimate = -356.64714623 Ry estimated scf accuracy < 0.02261426 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 4.2 total cpu time spent up to now is 43.8 secs total energy = -356.64431034 Ry Harris-Foulkes estimate = -356.64484653 Ry estimated scf accuracy < 0.00678596 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 4.3 total cpu time spent up to now is 48.1 secs total energy = -356.64428325 Ry Harris-Foulkes estimate = -356.64534759 Ry estimated scf accuracy < 0.00283971 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 5.4 total cpu time spent up to now is 52.9 secs total energy = -356.64453966 Ry Harris-Foulkes estimate = -356.64469403 Ry estimated scf accuracy < 0.00031246 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 4.0 total cpu time spent up to now is 58.0 secs total energy = -356.64478759 Ry Harris-Foulkes estimate = -356.64481878 Ry estimated scf accuracy < 0.00009179 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -356.64478718 Ry Harris-Foulkes estimate = -356.64479288 Ry estimated scf accuracy < 0.00003624 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-08, avg # of iterations = 3.8 total cpu time spent up to now is 65.9 secs total energy = -356.64479593 Ry Harris-Foulkes estimate = -356.64479446 Ry estimated scf accuracy < 0.00000884 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.5 total cpu time spent up to now is 69.0 secs total energy = -356.64479707 Ry Harris-Foulkes estimate = -356.64479614 Ry estimated scf accuracy < 0.00001197 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.1 secs total energy = -356.64479739 Ry Harris-Foulkes estimate = -356.64479733 Ry estimated scf accuracy < 0.00001481 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 75.2 secs total energy = -356.64479635 Ry Harris-Foulkes estimate = -356.64479749 Ry estimated scf accuracy < 0.00001595 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 78.3 secs total energy = -356.64478881 Ry Harris-Foulkes estimate = -356.64479640 Ry estimated scf accuracy < 0.00001398 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.7 total cpu time spent up to now is 83.4 secs total energy = -356.64479243 Ry Harris-Foulkes estimate = -356.64479228 Ry estimated scf accuracy < 0.00000043 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.9 total cpu time spent up to now is 87.1 secs total energy = -356.64479210 Ry Harris-Foulkes estimate = -356.64479252 Ry estimated scf accuracy < 0.00000085 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.5 total cpu time spent up to now is 91.5 secs total energy = -356.64479215 Ry Harris-Foulkes estimate = -356.64479219 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 4.1 total cpu time spent up to now is 96.6 secs total energy = -356.64479218 Ry Harris-Foulkes estimate = -356.64479221 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 3.6 total cpu time spent up to now is 100.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6897 PWs) bands (ev): -21.7793 -21.7793 -14.9985 -14.9985 -14.8084 -14.8084 -13.2690 -13.2690 -13.2622 -13.2622 -13.2251 -13.2251 -13.2172 -13.2172 -12.8762 -12.8762 -12.8040 -12.8040 -8.3494 -8.3494 -6.3352 -6.3352 -6.3341 -6.3341 -3.7519 -3.7519 -3.2968 -3.2968 -1.7528 -1.7528 -0.6166 -0.6166 -0.6135 -0.6135 -0.4976 -0.4976 -0.4604 -0.4604 -0.3136 -0.3136 0.4739 0.4739 0.8817 0.8817 0.8886 0.8886 1.9687 1.9687 1.9715 1.9715 1.9942 1.9942 2.0124 2.0124 2.2343 2.2343 2.3279 2.3279 2.3410 2.3410 3.3011 3.3011 3.3119 3.3119 3.4083 3.4083 3.4294 3.4294 3.5074 3.5074 3.5371 3.5371 8.4885 8.4885 9.8983 9.8983 10.6119 10.6119 10.7110 10.7110 11.4913 11.4913 11.8852 11.8852 11.9374 11.9374 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 0.2267 ( 6920 PWs) bands (ev): -21.7793 -21.7793 -14.9954 -14.9954 -14.8127 -14.8127 -13.2640 -13.2640 -13.2572 -13.2572 -13.2302 -13.2302 -13.2223 -13.2223 -12.8738 -12.8738 -12.8046 -12.8046 -8.3487 -8.3487 -6.3352 -6.3352 -6.3327 -6.3327 -3.7879 -3.7879 -3.2458 -3.2458 -1.8567 -1.8567 -0.6587 -0.6587 -0.6565 -0.6565 -0.4494 -0.4494 -0.4123 -0.4123 -0.3217 -0.3217 0.9149 0.9149 1.0397 1.0397 1.0500 1.0500 1.6561 1.6561 1.6697 1.6697 1.8055 1.8055 2.0932 2.0932 2.1255 2.1255 2.1868 2.1868 2.2165 2.2165 3.3343 3.3343 3.3531 3.3531 3.5126 3.5126 3.5338 3.5338 3.5720 3.5720 3.5834 3.5834 8.9586 8.9586 9.8860 9.8860 10.3979 10.3979 10.5306 10.5306 10.6306 10.6306 11.8606 11.8606 11.9189 11.9189 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 ( 6943 PWs) bands (ev): -21.7767 -21.7767 -14.9320 -14.9320 -14.7435 -14.7435 -13.4283 -13.4283 -13.3341 -13.3341 -13.2745 -13.2745 -13.2229 -13.2229 -12.8580 -12.8580 -12.7636 -12.7636 -8.3437 -8.3437 -6.3464 -6.3464 -6.3132 -6.3132 -3.4942 -3.4942 -3.0549 -3.0549 -1.7413 -1.7413 -0.6507 -0.6507 -0.6160 -0.6160 -0.4415 -0.4415 -0.3889 -0.3889 -0.3539 -0.3539 0.5642 0.5642 0.8781 0.8781 0.8966 0.8966 1.6930 1.6930 1.7398 1.7398 1.9127 1.9127 1.9726 1.9726 2.2272 2.2272 2.2662 2.2662 2.3255 2.3255 3.1792 3.1792 3.2508 3.2508 3.3278 3.3278 3.3921 3.3921 3.4162 3.4162 3.5084 3.5084 8.9527 8.9527 10.0348 10.0348 10.4790 10.4790 10.5838 10.5838 11.2498 11.2498 11.7664 11.7664 12.3887 12.3887 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 0.2267 ( 6927 PWs) bands (ev): -21.7767 -21.7767 -14.9195 -14.9195 -14.7585 -14.7585 -13.4056 -13.4056 -13.3607 -13.3607 -13.2696 -13.2696 -13.2281 -13.2281 -12.8525 -12.8525 -12.7614 -12.7614 -8.3433 -8.3433 -6.3451 -6.3451 -6.3136 -6.3136 -3.5381 -3.5381 -2.9970 -2.9970 -1.8121 -1.8121 -0.6987 -0.6987 -0.5813 -0.5813 -0.4832 -0.4832 -0.4147 -0.4147 -0.3040 -0.3040 0.9283 0.9283 1.0097 1.0097 1.0652 1.0652 1.5446 1.5446 1.6681 1.6681 1.7023 1.7023 1.9679 1.9679 2.0200 2.0200 2.0635 2.0635 2.2027 2.2027 3.2838 3.2838 3.3178 3.3178 3.3463 3.3463 3.3862 3.3862 3.5039 3.5039 3.6226 3.6226 9.2946 9.2946 9.9890 9.9890 10.3911 10.3911 10.5525 10.5525 10.8439 10.8439 11.7436 11.7436 11.8155 11.8155 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 ( 6935 PWs) bands (ev): -21.7725 -21.7725 -14.7857 -14.7857 -14.6314 -14.6314 -13.6493 -13.6493 -13.5619 -13.5619 -13.2897 -13.2897 -13.2262 -13.2262 -12.8190 -12.8190 -12.7462 -12.7462 -8.3353 -8.3353 -6.3643 -6.3643 -6.2769 -6.2769 -2.9461 -2.9461 -2.5680 -2.5680 -1.7985 -1.7985 -0.9627 -0.9627 -0.6696 -0.6696 -0.5553 -0.5553 -0.1131 -0.1131 -0.0812 -0.0812 0.7247 0.7247 0.8248 0.8248 0.9074 0.9074 1.1328 1.1328 1.4278 1.4278 1.7101 1.7101 1.9056 1.9056 2.1947 2.1947 2.2221 2.2221 2.3177 2.3177 2.9391 2.9391 3.0705 3.0705 3.1557 3.1557 3.3386 3.3386 3.3942 3.3942 3.5383 3.5383 9.4851 9.4851 10.2588 10.2588 10.4036 10.4036 10.9108 10.9108 11.4096 11.4096 11.6056 11.6056 12.2930 12.2930 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 0.2267 ( 6959 PWs) bands (ev): -21.7725 -21.7725 -14.7553 -14.7553 -14.6627 -14.6627 -13.6373 -13.6373 -13.5867 -13.5867 -13.2845 -13.2845 -13.2315 -13.2315 -12.8061 -12.8061 -12.7433 -12.7433 -8.3357 -8.3357 -6.3637 -6.3637 -6.2789 -6.2789 -3.0031 -3.0031 -2.5007 -2.5007 -1.7873 -1.7873 -0.9365 -0.9365 -0.7819 -0.7819 -0.5941 -0.5941 -0.1103 -0.1103 -0.0712 -0.0712 0.8496 0.8496 0.8954 0.8954 1.1000 1.1000 1.1999 1.1999 1.4551 1.4551 1.6562 1.6562 1.8853 1.8853 1.9330 1.9330 2.0316 2.0316 2.1246 2.1246 2.9518 2.9518 3.0561 3.0561 3.3325 3.3325 3.3637 3.3637 3.4801 3.4801 3.6069 3.6069 9.6446 9.6446 10.1395 10.1395 10.3208 10.3208 11.0516 11.0516 11.4186 11.4186 11.5084 11.5084 11.6404 11.6404 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 ( 6939 PWs) bands (ev): -21.7733 -21.7733 -14.8178 -14.8178 -14.6544 -14.6544 -13.6184 -13.6184 -13.5044 -13.5044 -13.2801 -13.2801 -13.2307 -13.2307 -12.8273 -12.8273 -12.7477 -12.7477 -8.3366 -8.3366 -6.3598 -6.3598 -6.2846 -6.2846 -3.0724 -3.0724 -2.6575 -2.6575 -1.7750 -1.7750 -0.9496 -0.9496 -0.6749 -0.6749 -0.5381 -0.5381 -0.1554 -0.1554 -0.1190 -0.1190 0.7219 0.7219 0.8081 0.8081 0.9133 0.9133 1.2563 1.2563 1.4625 1.4625 1.8530 1.8530 1.9355 1.9355 2.2223 2.2223 2.2479 2.2479 2.3231 2.3231 2.9120 2.9120 3.0477 3.0477 3.2215 3.2215 3.2788 3.2788 3.4379 3.4379 3.5249 3.5249 9.4367 9.4367 10.3608 10.3608 10.4412 10.4412 10.5237 10.5237 11.3521 11.3521 11.5319 11.5319 12.4131 12.4132 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 0.2267 ( 6953 PWs) bands (ev): -21.7733 -21.7733 -14.7970 -14.7970 -14.6755 -14.6755 -13.5976 -13.5976 -13.5405 -13.5405 -13.2742 -13.2742 -13.2366 -13.2366 -12.8174 -12.8174 -12.7397 -12.7397 -8.3374 -8.3374 -6.3599 -6.3599 -6.2871 -6.2871 -3.1115 -3.1115 -2.6053 -2.6053 -1.7859 -1.7859 -0.9172 -0.9172 -0.7376 -0.7376 -0.6103 -0.6103 -0.1598 -0.1598 -0.0986 -0.0986 0.8491 0.8491 1.0401 1.0401 1.0552 1.0552 1.1903 1.1903 1.5236 1.5236 1.6955 1.6955 1.9361 1.9361 1.9731 1.9731 2.0359 2.0359 2.1884 2.1884 2.9848 2.9848 3.0051 3.0051 3.3130 3.3130 3.3863 3.3863 3.4927 3.4927 3.6009 3.6009 9.6544 9.6544 10.1322 10.1322 10.3543 10.3543 10.6420 10.6420 11.4042 11.4042 11.6117 11.6117 11.6933 11.6933 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 ( 6943 PWs) bands (ev): -21.7712 -21.7712 -14.7045 -14.7045 -14.6175 -14.6175 -13.7052 -13.7052 -13.6557 -13.6557 -13.2820 -13.2820 -13.2363 -13.2363 -12.7961 -12.7961 -12.7590 -12.7590 -8.3323 -8.3323 -6.3666 -6.3666 -6.2670 -6.2670 -2.6486 -2.6486 -2.3719 -2.3719 -1.8220 -1.8220 -1.3141 -1.3141 -0.6854 -0.6854 -0.6800 -0.6800 0.0053 0.0053 0.0756 0.0756 0.7523 0.7523 0.8736 0.8736 0.9415 0.9415 0.9985 0.9985 1.3450 1.3450 1.7977 1.7977 1.9157 1.9157 2.2067 2.2067 2.2329 2.2329 2.3221 2.3221 2.7081 2.7081 2.8112 2.8112 3.1883 3.1883 3.3054 3.3054 3.3532 3.3532 3.5671 3.5671 9.6051 9.6051 10.3570 10.3570 10.4471 10.4471 11.0551 11.0551 11.2310 11.2310 12.0996 12.0996 12.1306 12.1306 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 0.2267 ( 6959 PWs) bands (ev): -21.7712 -21.7712 -14.6835 -14.6835 -14.6310 -14.6310 -13.7118 -13.7118 -13.6771 -13.6771 -13.2756 -13.2756 -13.2428 -13.2428 -12.7815 -12.7815 -12.7497 -12.7497 -8.3340 -8.3340 -6.3677 -6.3677 -6.2711 -6.2711 -2.6853 -2.6853 -2.3461 -2.3461 -1.7615 -1.7615 -1.2583 -1.2583 -0.8043 -0.8043 -0.7745 -0.7745 0.0433 0.0433 0.0673 0.0673 0.8210 0.8210 0.9130 0.9130 1.0411 1.0411 1.1146 1.1146 1.4708 1.4708 1.7567 1.7567 1.9018 1.9018 1.9202 1.9202 2.0527 2.0527 2.1791 2.1791 2.7419 2.7419 2.7650 2.7650 3.2965 3.2965 3.3522 3.3522 3.5194 3.5194 3.5861 3.5861 9.7730 9.7730 10.3154 10.3154 10.3744 10.3744 10.9512 10.9512 11.0890 11.0890 11.4519 11.4519 12.6334 12.6334 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 0.2267 ( 6927 PWs) bands (ev): -21.7767 -21.7767 -14.9216 -14.9216 -14.7557 -14.7557 -13.4110 -13.4110 -13.3572 -13.3572 -13.2697 -13.2697 -13.2280 -13.2280 -12.8529 -12.8529 -12.7598 -12.7598 -8.3434 -8.3434 -6.3453 -6.3453 -6.3139 -6.3139 -3.5328 -3.5328 -3.0020 -3.0020 -1.8128 -1.8128 -0.7119 -0.7119 -0.5597 -0.5597 -0.4684 -0.4684 -0.4219 -0.4219 -0.3232 -0.3232 0.9365 0.9365 1.0292 1.0292 1.0567 1.0567 1.5546 1.5546 1.6137 1.6137 1.6955 1.6955 2.0031 2.0031 2.0591 2.0591 2.0849 2.0849 2.1420 2.1420 3.2689 3.2689 3.3039 3.3039 3.3299 3.3299 3.4362 3.4362 3.5215 3.5215 3.6015 3.6015 9.3154 9.3154 9.9739 9.9739 10.4060 10.4060 10.5062 10.5062 10.8480 10.8480 11.7389 11.7389 11.8358 11.8358 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 0.2267 ( 6959 PWs) bands (ev): -21.7725 -21.7725 -14.7649 -14.7649 -14.6506 -14.6506 -13.6548 -13.6548 -13.5726 -13.5726 -13.2846 -13.2846 -13.2315 -13.2315 -12.8072 -12.8072 -12.7410 -12.7410 -8.3359 -8.3359 -6.3640 -6.3640 -6.2794 -6.2794 -2.9889 -2.9889 -2.5173 -2.5173 -1.7850 -1.7850 -0.9628 -0.9628 -0.7134 -0.7134 -0.6394 -0.6394 -0.1032 -0.1032 -0.0821 -0.0821 0.8882 0.8882 0.9091 0.9091 1.0779 1.0779 1.1983 1.1983 1.4164 1.4164 1.6433 1.6433 1.9236 1.9236 1.9818 1.9818 2.0251 2.0251 2.0692 2.0692 2.9625 2.9625 3.0488 3.0488 3.2787 3.2787 3.4121 3.4121 3.5177 3.5177 3.5772 3.5772 9.6891 9.6891 10.1332 10.1332 10.2965 10.2965 10.9786 10.9786 11.3456 11.3456 11.5553 11.5553 11.6955 11.6955 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 0.2267 ( 6953 PWs) bands (ev): -21.7733 -21.7733 -14.7978 -14.7978 -14.6748 -14.6748 -13.6048 -13.6048 -13.5308 -13.5308 -13.2758 -13.2758 -13.2351 -13.2351 -12.8180 -12.8180 -12.7418 -12.7418 -8.3369 -8.3369 -6.3593 -6.3593 -6.2858 -6.2858 -3.1128 -3.1128 -2.6082 -2.6082 -1.7859 -1.7859 -0.9354 -0.9354 -0.7288 -0.7288 -0.6076 -0.6076 -0.1709 -0.1709 -0.0873 -0.0873 0.8524 0.8524 1.0028 1.0028 1.0923 1.0923 1.3104 1.3104 1.4055 1.4055 1.6863 1.6863 1.9801 1.9801 1.9934 1.9934 2.0570 2.0570 2.1094 2.1094 2.9200 2.9200 3.0203 3.0203 3.3426 3.3426 3.4431 3.4431 3.4897 3.4897 3.5816 3.5816 9.6538 9.6538 10.1691 10.1691 10.3326 10.3326 10.8856 10.8856 11.0157 11.0157 11.4565 11.4565 11.8170 11.8170 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 0.2267 ( 6959 PWs) bands (ev): -21.7712 -21.7712 -14.6846 -14.6846 -14.6308 -14.6308 -13.7140 -13.7140 -13.6714 -13.6714 -13.2791 -13.2791 -13.2392 -13.2392 -12.7828 -12.7828 -12.7517 -12.7517 -8.3332 -8.3332 -6.3670 -6.3670 -6.2690 -6.2690 -2.6839 -2.6839 -2.3508 -2.3508 -1.7675 -1.7675 -1.2793 -1.2793 -0.8002 -0.8002 -0.7629 -0.7629 0.0078 0.0078 0.0895 0.0895 0.7632 0.7632 1.0266 1.0266 1.1344 1.1344 1.1480 1.1480 1.3398 1.3398 1.7276 1.7276 1.9206 1.9206 2.0105 2.0105 2.0353 2.0353 2.0736 2.0736 2.6626 2.6626 2.7867 2.7867 3.3591 3.3591 3.4089 3.4089 3.5007 3.5007 3.5726 3.5726 9.8212 9.8212 10.3107 10.3107 10.3732 10.3732 11.0031 11.0031 11.0666 11.0666 11.3144 11.3144 12.3686 12.3686 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 4.0438 ev ! total energy = -356.64479219 Ry Harris-Foulkes estimate = -356.64479219 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.75283992 Ry hartree contribution = 119.91558961 Ry xc contribution = -99.55347980 Ry ewald contribution = -217.25406209 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file BaAl2xSiO4x2.save init_run : 2.08s CPU 2.24s WALL ( 1 calls) electrons : 93.96s CPU 95.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.55s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 74.17s CPU 75.04s WALL ( 23 calls) sum_band : 14.97s CPU 15.19s WALL ( 23 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 24 calls) v_h : 0.01s CPU 0.01s WALL ( 24 calls) v_xc : 0.16s CPU 0.15s WALL ( 24 calls) newd : 4.56s CPU 4.71s WALL ( 24 calls) mix_rho : 0.13s CPU 0.13s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.35s WALL ( 658 calls) cegterg : 69.97s CPU 70.76s WALL ( 322 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.21s WALL ( 322 calls) addusdens : 3.54s CPU 3.64s WALL ( 23 calls) Called by *egterg: h_psi : 42.26s CPU 42.79s WALL ( 1343 calls) s_psi : 4.83s CPU 4.80s WALL ( 1343 calls) g_psi : 0.11s CPU 0.10s WALL ( 1007 calls) cdiaghg : 15.91s CPU 15.96s WALL ( 1329 calls) cegterg:over : 2.73s CPU 2.80s WALL ( 1007 calls) cegterg:upda : 2.20s CPU 2.34s WALL ( 1007 calls) cegterg:last : 0.83s CPU 0.87s WALL ( 322 calls) cdiaghg:chol : 0.89s CPU 0.95s WALL ( 1329 calls) cdiaghg:inve : 0.62s CPU 0.64s WALL ( 1329 calls) cdiaghg:para : 1.23s CPU 1.22s WALL ( 2658 calls) Called by h_psi: h_psi:vloc : 32.60s CPU 33.09s WALL ( 1343 calls) h_psi:vnl : 9.50s CPU 9.54s WALL ( 1343 calls) add_vuspsi : 5.04s CPU 5.01s WALL ( 1343 calls) General routines calbec : 6.22s CPU 6.28s WALL ( 1665 calls) fft : 0.67s CPU 0.66s WALL ( 728 calls) ffts : 0.02s CPU 0.04s WALL ( 188 calls) fftw : 36.16s CPU 36.61s WALL ( 336820 calls) interpolate : 0.12s CPU 0.13s WALL ( 188 calls) Parallel routines fft_scatter : 12.87s CPU 13.20s WALL ( 337736 calls) PWSCF : 1m40.33s CPU 1m44.59s WALL This run was terminated on: 18:28:47 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=