Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 0 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 71 41 11 4285 1881 277 Max 72 42 12 4295 1910 282 Sum 2563 1483 421 154417 68211 10045 bravais-lattice index = 14 lattice parameter (alat) = 10.6966 a.u. unit-cell volume = 1566.9064 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 10.696605 celldm(2)= 1.000000 celldm(3)= 1.478341 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 1.478341 ) 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 0.676434 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) Al 3.00 26.98150 Al( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2254780), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2254780), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2254780), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2254780), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2254780), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2254780), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2254780), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 154417 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 68211 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 472, 92) NL pseudopotentials 1.09 Mb ( 236, 302) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4287) G-vector shells 0.01 Mb ( 1953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 472, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.85 Mb ( 302, 2, 92) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.94860, renormalised to 76.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 12.9 secs total energy = -393.49843527 Ry Harris-Foulkes estimate = -397.14026039 Ry estimated scf accuracy < 4.71580715 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 18.6 secs total energy = -393.50170318 Ry Harris-Foulkes estimate = -398.65201752 Ry estimated scf accuracy < 12.76646061 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 3.9 total cpu time spent up to now is 23.9 secs total energy = -396.04835065 Ry Harris-Foulkes estimate = -396.24256591 Ry estimated scf accuracy < 0.52820295 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 3.8 negative rho (up, down): 4.930E-05 0.000E+00 total cpu time spent up to now is 28.2 secs total energy = -396.12156452 Ry Harris-Foulkes estimate = -396.14601963 Ry estimated scf accuracy < 0.07290059 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-05, avg # of iterations = 5.7 negative rho (up, down): 7.224E-04 0.000E+00 total cpu time spent up to now is 33.2 secs total energy = -396.12976828 Ry Harris-Foulkes estimate = -396.13406174 Ry estimated scf accuracy < 0.01257622 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.2 negative rho (up, down): 1.318E-03 0.000E+00 total cpu time spent up to now is 38.5 secs total energy = -396.13318517 Ry Harris-Foulkes estimate = -396.13398433 Ry estimated scf accuracy < 0.00216279 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.85E-06, avg # of iterations = 5.0 negative rho (up, down): 2.461E-03 0.000E+00 total cpu time spent up to now is 43.1 secs total energy = -396.13373124 Ry Harris-Foulkes estimate = -396.13359994 Ry estimated scf accuracy < 0.00013066 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 5.2 negative rho (up, down): 2.790E-03 0.000E+00 total cpu time spent up to now is 49.1 secs total energy = -396.13390703 Ry Harris-Foulkes estimate = -396.13385855 Ry estimated scf accuracy < 0.00006859 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.7 secs total energy = -396.12985358 Ry Harris-Foulkes estimate = -396.13391145 Ry estimated scf accuracy < 0.00006932 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-08, avg # of iterations = 4.0 negative rho (up, down): 6.615E-03 0.000E+00 total cpu time spent up to now is 58.6 secs total energy = -396.12902131 Ry Harris-Foulkes estimate = -396.13256211 Ry estimated scf accuracy < 0.00006752 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-08, avg # of iterations = 3.7 negative rho (up, down): 1.423E-02 0.000E+00 total cpu time spent up to now is 64.3 secs total energy = -396.13140698 Ry Harris-Foulkes estimate = -396.13169612 Ry estimated scf accuracy < 0.00002290 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 4.0 negative rho (up, down): 7.482E-03 0.000E+00 total cpu time spent up to now is 70.0 secs total energy = -396.13161933 Ry Harris-Foulkes estimate = -396.13177625 Ry estimated scf accuracy < 0.00000594 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 4.0 negative rho (up, down): 1.848E-02 0.000E+00 total cpu time spent up to now is 76.1 secs total energy = -396.13122085 Ry Harris-Foulkes estimate = -396.13192306 Ry estimated scf accuracy < 0.00000630 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 4.0 negative rho (up, down): 1.278E-02 0.000E+00 total cpu time spent up to now is 82.4 secs total energy = -396.13172793 Ry Harris-Foulkes estimate = -396.13184712 Ry estimated scf accuracy < 0.00000207 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 4.0 negative rho (up, down): 1.471E-02 0.000E+00 total cpu time spent up to now is 88.5 secs total energy = -396.13183955 Ry Harris-Foulkes estimate = -396.13185700 Ry estimated scf accuracy < 0.00000023 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 4.0 negative rho (up, down): 1.436E-02 0.000E+00 total cpu time spent up to now is 94.4 secs total energy = -396.13185487 Ry Harris-Foulkes estimate = -396.13185521 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 4.0 negative rho (up, down): 1.438E-02 0.000E+00 total cpu time spent up to now is 100.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8513 PWs) bands (ev): -20.8413 -20.8413 -20.7074 -20.7074 -14.1906 -14.1906 -14.1464 -14.1464 -12.7919 -12.7919 -12.7843 -12.7843 -12.7685 -12.7685 -12.7606 -12.7606 -12.3528 -12.3528 -5.7308 -5.7308 -5.3958 -5.3958 -4.9566 -4.9566 -4.8424 -4.8424 -4.5682 -4.5682 -4.4829 -4.4829 -4.2900 -4.2900 -4.1043 -4.1043 -0.9025 -0.9025 -0.4452 -0.4452 0.0798 0.0798 0.1397 0.1397 0.2137 0.2137 0.2691 0.2691 1.2073 1.2073 1.2416 1.2416 1.3349 1.3349 1.9111 1.9111 1.9437 1.9437 2.5317 2.5317 2.5636 2.5636 2.5691 2.5691 2.6025 2.6025 2.6688 2.6688 3.2425 3.2425 3.2583 3.2583 3.4305 3.4305 3.4552 3.4552 3.6892 3.6892 7.8618 7.8618 8.0807 8.0807 9.0157 9.0157 9.2638 9.2638 9.6949 9.6949 9.9245 9.9245 10.0304 10.0304 11.6481 11.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 8548 PWs) bands (ev): -20.8413 -20.8413 -20.7074 -20.7074 -14.2100 -14.2100 -14.1263 -14.1263 -12.7908 -12.7908 -12.7854 -12.7854 -12.7673 -12.7673 -12.7618 -12.7618 -12.3538 -12.3538 -5.7312 -5.7312 -5.3948 -5.3948 -4.9566 -4.9566 -4.8483 -4.8483 -4.5680 -4.5680 -4.4837 -4.4837 -4.2562 -4.2562 -4.1207 -4.1207 -0.9149 -0.9149 -0.4977 -0.4977 0.0561 0.0561 0.1712 0.1712 0.1838 0.1838 0.3052 0.3052 1.2732 1.2732 1.3181 1.3181 1.3280 1.3280 1.7897 1.7897 1.8171 1.8171 2.5388 2.5388 2.5654 2.5654 2.5687 2.5687 2.5994 2.5994 2.9134 2.9134 3.2889 3.2889 3.3078 3.3078 3.4335 3.4335 3.4522 3.4522 3.5163 3.5163 7.7751 7.7751 7.9935 7.9935 8.4369 8.4369 9.7076 9.7076 9.8665 9.8665 10.2287 10.2287 10.6342 10.6342 11.3735 11.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8528 PWs) bands (ev): -20.8293 -20.8293 -20.7178 -20.7178 -14.1186 -14.1186 -14.0786 -14.0786 -12.9382 -12.9382 -12.8821 -12.8821 -12.7857 -12.7857 -12.7723 -12.7723 -12.3131 -12.3131 -5.7014 -5.7014 -5.4366 -5.4366 -4.9107 -4.9107 -4.8300 -4.8300 -4.5582 -4.5582 -4.4582 -4.4582 -4.0741 -4.0741 -3.9063 -3.9063 -0.9184 -0.9184 -0.4514 -0.4514 0.0097 0.0097 0.0832 0.0832 0.2477 0.2477 0.3253 0.3253 1.0324 1.0324 1.2335 1.2335 1.2695 1.2695 1.9178 1.9178 2.0431 2.0431 2.1645 2.1645 2.2775 2.2775 2.4817 2.4817 2.5414 2.5414 2.9807 2.9807 3.1904 3.1904 3.2256 3.2256 3.2392 3.2392 3.3510 3.3510 3.7195 3.7195 7.8864 7.8864 8.0913 8.0913 9.1540 9.1540 9.5815 9.5815 9.7505 9.7505 10.0692 10.0692 10.6495 10.6495 11.5598 11.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 8522 PWs) bands (ev): -20.8293 -20.8293 -20.7178 -20.7178 -14.1351 -14.1351 -14.0612 -14.0612 -12.9302 -12.9302 -12.8918 -12.8918 -12.7834 -12.7834 -12.7747 -12.7747 -12.3122 -12.3122 -5.7017 -5.7017 -5.4354 -5.4354 -4.9103 -4.9103 -4.8330 -4.8330 -4.5560 -4.5560 -4.4576 -4.4576 -4.0528 -4.0528 -3.9165 -3.9165 -0.9402 -0.9402 -0.4902 -0.4902 0.0087 0.0087 0.0763 0.0763 0.2378 0.2378 0.3408 0.3408 1.0194 1.0194 1.3070 1.3070 1.3536 1.3536 1.7930 1.7930 1.9050 1.9050 2.2559 2.2559 2.2845 2.2845 2.4913 2.4913 2.5383 2.5383 3.1272 3.1272 3.2163 3.2163 3.2399 3.2399 3.2527 3.2527 3.3566 3.3566 3.6047 3.6047 7.7099 7.7099 8.0435 8.0435 9.1100 9.1100 9.4127 9.4127 10.0893 10.0893 10.2263 10.2263 11.2102 11.2102 11.4462 11.4462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8508 PWs) bands (ev): -20.8018 -20.8018 -20.7426 -20.7426 -13.9601 -13.9601 -13.9337 -13.9337 -13.2076 -13.2076 -13.0878 -13.0878 -12.7952 -12.7952 -12.7758 -12.7758 -12.2754 -12.2754 -5.6426 -5.6426 -5.5063 -5.5063 -4.9012 -4.9012 -4.7379 -4.7379 -4.5311 -4.5311 -4.4337 -4.4337 -3.6661 -3.6661 -3.5587 -3.5587 -1.0558 -1.0558 -0.5615 -0.5615 -0.1391 -0.1391 0.1365 0.1365 0.3977 0.3977 0.5160 0.5160 0.6165 0.6165 1.2385 1.2385 1.3134 1.3134 1.6560 1.6560 1.8240 1.8240 1.8983 1.8983 2.2264 2.2264 2.2900 2.2900 2.3952 2.3952 2.9832 2.9832 3.0113 3.0113 3.1742 3.1742 3.3301 3.3301 3.3772 3.3772 3.6426 3.6426 7.9410 7.9410 8.1491 8.1491 8.8725 8.8725 9.9426 9.9426 10.4258 10.4258 10.9263 10.9263 11.3953 11.3953 11.5837 11.5838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 8529 PWs) bands (ev): -20.8018 -20.8018 -20.7426 -20.7426 -13.9676 -13.9676 -13.9258 -13.9258 -13.1969 -13.1969 -13.1016 -13.1016 -12.7917 -12.7917 -12.7794 -12.7794 -12.2725 -12.2725 -5.6417 -5.6417 -5.5050 -5.5050 -4.8981 -4.8981 -4.7388 -4.7388 -4.5306 -4.5306 -4.4351 -4.4351 -3.6637 -3.6637 -3.5514 -3.5514 -1.0893 -1.0893 -0.5209 -0.5209 -0.2016 -0.2016 0.0887 0.0887 0.4273 0.4273 0.4942 0.4942 0.6121 0.6121 1.2678 1.2678 1.4109 1.4109 1.6544 1.6544 1.8319 1.8319 1.8537 1.8537 2.2074 2.2074 2.2969 2.2969 2.3997 2.3997 2.9879 2.9879 3.0135 3.0135 3.1604 3.1604 3.3430 3.3430 3.4490 3.4490 3.5948 3.5948 7.8855 7.8855 8.1832 8.1832 8.7930 8.7930 9.7979 9.7979 10.3710 10.3710 11.1224 11.1224 11.2769 11.2769 11.9371 11.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8522 PWs) bands (ev): -20.8086 -20.8086 -20.7363 -20.7363 -13.9950 -13.9950 -13.9676 -13.9676 -13.1544 -13.1544 -13.0446 -13.0446 -12.7911 -12.7911 -12.7735 -12.7735 -12.2816 -12.2816 -5.6557 -5.6557 -5.4913 -5.4913 -4.9043 -4.9043 -4.7536 -4.7536 -4.5484 -4.5484 -4.4274 -4.4274 -3.7563 -3.7563 -3.6212 -3.6212 -0.9910 -0.9910 -0.5675 -0.5675 -0.0918 -0.0918 -0.0095 -0.0095 0.4326 0.4326 0.5017 0.5017 0.6633 0.6633 1.2889 1.2889 1.3090 1.3090 1.6836 1.6836 1.9186 1.9186 1.9389 1.9389 2.2338 2.2338 2.4347 2.4347 2.4554 2.4554 2.9335 2.9335 2.9514 2.9514 3.1978 3.1978 3.2970 3.2970 3.3172 3.3172 3.6980 3.6980 7.6956 7.6956 8.2697 8.2697 9.1109 9.1109 10.0172 10.0172 10.3168 10.3168 10.4319 10.4319 11.2869 11.2869 11.7240 11.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 8520 PWs) bands (ev): -20.8086 -20.8086 -20.7363 -20.7363 -14.0055 -14.0055 -13.9566 -13.9566 -13.1447 -13.1447 -13.0572 -13.0572 -12.7906 -12.7906 -12.7740 -12.7740 -12.2791 -12.2791 -5.6552 -5.6552 -5.4898 -5.4898 -4.9019 -4.9019 -4.7552 -4.7552 -4.5475 -4.5475 -4.4282 -4.4282 -3.7415 -3.7415 -3.6272 -3.6272 -1.0164 -1.0164 -0.5364 -0.5364 -0.1377 -0.1377 -0.0691 -0.0691 0.4377 0.4377 0.5090 0.5090 0.6542 0.6542 1.3494 1.3494 1.3824 1.3824 1.7118 1.7118 1.8025 1.8025 1.9819 1.9819 2.2058 2.2058 2.4338 2.4338 2.4576 2.4576 2.9381 2.9381 2.9566 2.9566 3.2067 3.2067 3.3234 3.3234 3.3683 3.3683 3.6456 3.6456 7.7577 7.7577 8.1352 8.1352 9.0942 9.0942 9.8724 9.8724 10.1036 10.1036 10.6490 10.6490 11.3642 11.3642 11.8301 11.8301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8524 PWs) bands (ev): -20.7856 -20.7856 -20.7580 -20.7580 -13.8834 -13.8834 -13.8716 -13.8716 -13.3218 -13.3218 -13.1686 -13.1686 -12.7939 -12.7939 -12.7728 -12.7728 -12.2678 -12.2678 -5.6086 -5.6086 -5.5422 -5.5422 -4.9081 -4.9081 -4.6844 -4.6844 -4.5580 -4.5580 -4.4087 -4.4087 -3.4978 -3.4978 -3.4466 -3.4466 -1.0831 -1.0831 -0.7345 -0.7345 -0.1039 -0.1039 0.0732 0.0732 0.2797 0.2797 0.5519 0.5519 0.7082 0.7082 1.3037 1.3037 1.3707 1.3707 1.5041 1.5041 1.7806 1.7806 1.9009 1.9009 2.2844 2.2844 2.3435 2.3435 2.4030 2.4030 2.7400 2.7400 2.7494 2.7494 3.2166 3.2166 3.3004 3.3004 3.5360 3.5360 3.6035 3.6035 7.4255 7.4255 8.6279 8.6279 8.9723 8.9723 10.2430 10.2430 10.5037 10.5037 11.3400 11.3400 11.4408 11.4408 11.8007 11.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 8522 PWs) bands (ev): -20.7856 -20.7856 -20.7580 -20.7580 -13.8807 -13.8807 -13.8746 -13.8746 -13.3081 -13.3081 -13.1856 -13.1856 -12.7932 -12.7932 -12.7735 -12.7735 -12.2642 -12.2642 -5.6075 -5.6075 -5.5406 -5.5406 -4.9045 -4.9045 -4.6843 -4.6843 -4.5599 -4.5599 -4.4101 -4.4101 -3.4956 -3.4956 -3.4407 -3.4407 -1.1022 -1.1022 -0.6802 -0.6802 -0.1737 -0.1737 -0.0075 -0.0075 0.2199 0.2199 0.5964 0.5964 0.7200 0.7200 1.3565 1.3565 1.4498 1.4498 1.5865 1.5865 1.7491 1.7491 1.8910 1.8910 2.2264 2.2264 2.3362 2.3362 2.4089 2.4089 2.7401 2.7401 2.7473 2.7473 3.2034 3.2034 3.3015 3.3015 3.5592 3.5592 3.5983 3.5983 7.5619 7.5619 8.6003 8.6003 8.8326 8.8326 9.9088 9.9088 10.3303 10.3303 11.1339 11.1339 11.7846 11.7846 11.8531 11.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2255 ( 8522 PWs) bands (ev): -20.8293 -20.8293 -20.7178 -20.7178 -14.1341 -14.1341 -14.0625 -14.0625 -12.9342 -12.9342 -12.8872 -12.8872 -12.7833 -12.7833 -12.7746 -12.7746 -12.3127 -12.3127 -5.7016 -5.7016 -5.4352 -5.4352 -4.9109 -4.9109 -4.8322 -4.8322 -4.5574 -4.5574 -4.4570 -4.4570 -4.0501 -4.0501 -3.9195 -3.9195 -0.9448 -0.9448 -0.4677 -0.4677 -0.0056 -0.0056 0.0740 0.0740 0.2281 0.2281 0.3550 0.3550 1.0223 1.0223 1.2605 1.2605 1.3517 1.3517 1.8599 1.8599 1.9064 1.9064 2.2178 2.2178 2.3000 2.3000 2.4848 2.4848 2.5415 2.5415 3.1141 3.1141 3.2006 3.2006 3.2510 3.2510 3.2639 3.2639 3.3513 3.3513 3.6141 3.6141 7.7886 7.7886 8.0091 8.0091 9.0188 9.0188 9.3770 9.3770 10.1514 10.1514 10.3002 10.3002 11.0764 11.0764 11.2824 11.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2255 ( 8529 PWs) bands (ev): -20.8018 -20.8018 -20.7426 -20.7426 -13.9600 -13.9600 -13.9340 -13.9340 -13.1980 -13.1980 -13.0995 -13.0995 -12.7918 -12.7918 -12.7793 -12.7793 -12.2730 -12.2730 -5.6415 -5.6415 -5.5048 -5.5048 -4.8984 -4.8984 -4.7373 -4.7373 -4.5338 -4.5338 -4.4342 -4.4342 -3.6537 -3.6537 -3.5621 -3.5621 -1.0887 -1.0887 -0.5014 -0.5014 -0.1990 -0.1990 0.0727 0.0727 0.4093 0.4093 0.5086 0.5086 0.6061 0.6061 1.2396 1.2396 1.3882 1.3882 1.7532 1.7532 1.8030 1.8030 1.8690 1.8690 2.1768 2.1768 2.2971 2.2971 2.3979 2.3979 2.9845 2.9845 3.0120 3.0120 3.1768 3.1768 3.3364 3.3364 3.4118 3.4118 3.6287 3.6287 8.0493 8.0493 8.1537 8.1537 8.6151 8.6151 9.7810 9.7810 10.4651 10.4651 10.8631 10.8631 11.3318 11.3318 11.9471 11.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 5.8163 ev ! total energy = -396.13185538 Ry Harris-Foulkes estimate = -396.13185537 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -154.95441830 Ry hartree contribution = 117.71397216 Ry xc contribution = -121.66715941 Ry ewald contribution = -237.22424982 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Rb2Al2Sb2O7.save init_run : 1.90s CPU 2.07s WALL ( 1 calls) electrons : 87.47s CPU 91.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 73.28s CPU 73.98s WALL ( 17 calls) sum_band : 10.66s CPU 12.41s WALL ( 17 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.14s CPU 0.14s WALL ( 18 calls) newd : 3.33s CPU 5.35s WALL ( 18 calls) mix_rho : 0.13s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 420 calls) cegterg : 69.76s CPU 70.33s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.57s WALL ( 204 calls) addusdens : 2.22s CPU 3.91s WALL ( 17 calls) Called by *egterg: h_psi : 38.60s CPU 38.98s WALL ( 1059 calls) s_psi : 4.46s CPU 4.45s WALL ( 1059 calls) g_psi : 0.12s CPU 0.12s WALL ( 843 calls) cdiaghg : 17.76s CPU 17.86s WALL ( 1047 calls) cegterg:over : 3.63s CPU 3.61s WALL ( 843 calls) cegterg:upda : 3.03s CPU 3.11s WALL ( 843 calls) cegterg:last : 1.01s CPU 1.00s WALL ( 211 calls) cdiaghg:chol : 1.05s CPU 1.08s WALL ( 1047 calls) cdiaghg:inve : 0.78s CPU 0.80s WALL ( 1047 calls) cdiaghg:para : 1.32s CPU 1.42s WALL ( 2094 calls) Called by h_psi: h_psi:vloc : 28.96s CPU 29.33s WALL ( 1059 calls) h_psi:vnl : 9.44s CPU 9.45s WALL ( 1059 calls) add_vuspsi : 4.84s CPU 4.88s WALL ( 1059 calls) General routines calbec : 6.04s CPU 6.00s WALL ( 1263 calls) fft : 0.46s CPU 0.45s WALL ( 542 calls) ffts : 0.02s CPU 0.03s WALL ( 140 calls) fftw : 30.78s CPU 31.07s WALL ( 278220 calls) interpolate : 0.10s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 11.32s CPU 11.35s WALL ( 278902 calls) PWSCF : 1m33.63s CPU 1m42.63s WALL This run was terminated on: 19:16:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=