Program PWSCF v.5.4.0 starts on 20Mar2017 at 19:50: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 31 9 1337 996 147 Max 39 32 10 1341 1013 152 Sum 2773 2287 649 96353 72377 10777 bravais-lattice index = 14 lattice parameter (alat) = 11.1421 a.u. unit-cell volume = 978.0997 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 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)= 11.142074 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96353 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 258, 86) NL pseudopotentials 0.40 Mb ( 129, 202) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1338) G-vector shells 0.00 Mb ( 496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 258, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.53 Mb ( 202, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.95954, renormalised to 72.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 21.4 secs total energy = -449.16380234 Ry Harris-Foulkes estimate = -451.81477128 Ry estimated scf accuracy < 3.42483770 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 4.2 total cpu time spent up to now is 33.5 secs total energy = -449.96380230 Ry Harris-Foulkes estimate = -452.73158573 Ry estimated scf accuracy < 6.26946675 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 5.9 total cpu time spent up to now is 43.9 secs total energy = -450.79994098 Ry Harris-Foulkes estimate = -450.87187053 Ry estimated scf accuracy < 0.18408258 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 5.4 total cpu time spent up to now is 56.7 secs total energy = -451.15054732 Ry Harris-Foulkes estimate = -451.17199692 Ry estimated scf accuracy < 0.13857516 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.1 total cpu time spent up to now is 63.6 secs total energy = -451.12269717 Ry Harris-Foulkes estimate = -451.15220516 Ry estimated scf accuracy < 0.09697951 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 71.6 secs total energy = -451.13494952 Ry Harris-Foulkes estimate = -451.13470494 Ry estimated scf accuracy < 0.01023565 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 7.7 total cpu time spent up to now is 82.6 secs total energy = -451.13344228 Ry Harris-Foulkes estimate = -451.13536419 Ry estimated scf accuracy < 0.01052491 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 3.7 total cpu time spent up to now is 91.6 secs total energy = -451.13127854 Ry Harris-Foulkes estimate = -451.13383817 Ry estimated scf accuracy < 0.00568803 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 4.7 total cpu time spent up to now is 102.7 secs total energy = -451.13283622 Ry Harris-Foulkes estimate = -451.13369788 Ry estimated scf accuracy < 0.00233461 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 1.5 total cpu time spent up to now is 109.6 secs total energy = -451.13262484 Ry Harris-Foulkes estimate = -451.13295295 Ry estimated scf accuracy < 0.00072765 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.5 total cpu time spent up to now is 120.8 secs total energy = -451.13295015 Ry Harris-Foulkes estimate = -451.13296471 Ry estimated scf accuracy < 0.00033824 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 126.9 secs total energy = -451.13285535 Ry Harris-Foulkes estimate = -451.13295164 Ry estimated scf accuracy < 0.00029624 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 1.2 total cpu time spent up to now is 133.7 secs total energy = -451.13284115 Ry Harris-Foulkes estimate = -451.13287087 Ry estimated scf accuracy < 0.00006178 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 3.6 total cpu time spent up to now is 143.6 secs total energy = -451.13287871 Ry Harris-Foulkes estimate = -451.13288732 Ry estimated scf accuracy < 0.00002964 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -451.13287367 Ry Harris-Foulkes estimate = -451.13287982 Ry estimated scf accuracy < 0.00001306 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.1 total cpu time spent up to now is 160.1 secs total energy = -451.13287913 Ry Harris-Foulkes estimate = -451.13287935 Ry estimated scf accuracy < 0.00000115 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.2 total cpu time spent up to now is 167.8 secs total energy = -451.13287885 Ry Harris-Foulkes estimate = -451.13287920 Ry estimated scf accuracy < 0.00000067 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 177.0 secs total energy = -451.13287906 Ry Harris-Foulkes estimate = -451.13287907 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 3.7 total cpu time spent up to now is 188.2 secs total energy = -451.13287907 Ry Harris-Foulkes estimate = -451.13287908 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 194.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -40.7645 -40.7645 -17.0849 -17.0849 -16.9205 -16.9205 -12.8950 -12.8950 -12.7206 -12.7206 -12.7206 -12.7206 -12.1305 -12.1305 -9.2330 -9.2330 -9.1144 -9.1144 -9.1144 -9.1144 -8.1025 -8.1025 -8.1025 -8.1025 -3.9493 -3.9493 -3.6124 -3.6124 -2.7768 -2.7768 -2.1245 -2.1245 -2.1245 -2.1245 -1.6634 -1.6634 -1.6634 -1.6634 2.1486 2.1486 2.7258 2.7258 2.7258 2.7258 5.6935 5.6935 6.0065 6.0065 6.0065 6.0065 6.2417 6.2417 6.2417 6.2417 6.9053 6.9053 6.9053 6.9053 6.9210 6.9210 7.2222 7.2222 7.3673 7.3673 7.3673 7.3673 7.9451 7.9451 7.9634 7.9634 7.9634 7.9634 9.7501 9.7501 13.0026 13.0026 13.0026 13.0026 13.1026 13.1026 13.4559 13.4559 13.4559 13.4559 15.0040 15.0040 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 0.2449 ( 9069 PWs) bands (ev): -40.7644 -40.7644 -17.0642 -17.0642 -16.9317 -16.9317 -12.8994 -12.8994 -12.7340 -12.7340 -12.7193 -12.7193 -12.1267 -12.1267 -9.2674 -9.2674 -9.1604 -9.1604 -9.1237 -9.1237 -8.1131 -8.1131 -8.1109 -8.1109 -3.8591 -3.8591 -3.6145 -3.6145 -2.6861 -2.6861 -2.0382 -2.0382 -1.9526 -1.9526 -1.6471 -1.6471 -1.5448 -1.5448 2.0883 2.0883 2.6060 2.6060 2.7561 2.7561 5.5628 5.5628 5.8039 5.8039 5.9195 5.9195 6.1355 6.1355 6.1397 6.1397 6.7288 6.7288 6.7341 6.7341 6.8397 6.8397 6.9763 6.9763 7.2231 7.2231 7.3069 7.3069 7.7867 7.7867 7.8118 7.8118 7.8771 7.8771 10.1645 10.1645 13.3416 13.3416 13.4297 13.4297 13.4445 13.4445 13.7958 13.7958 13.9298 13.9298 15.2184 15.2184 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 0.4899 ( 9051 PWs) bands (ev): -40.7644 -40.7644 -17.0155 -17.0155 -16.9650 -16.9650 -12.9104 -12.9104 -12.7555 -12.7555 -12.7175 -12.7175 -12.1163 -12.1163 -9.3517 -9.3517 -9.2040 -9.2040 -9.1388 -9.1388 -8.1301 -8.1301 -8.1242 -8.1242 -3.7146 -3.7146 -3.5991 -3.5991 -2.5619 -2.5619 -1.8434 -1.8434 -1.6746 -1.6746 -1.6155 -1.6155 -1.3696 -1.3696 1.8663 1.8663 2.5499 2.5499 2.8133 2.8133 5.1687 5.1687 5.6462 5.6462 5.7511 5.7511 5.9338 5.9338 5.9438 5.9438 6.2128 6.2128 6.4738 6.4738 6.5096 6.5096 7.1163 7.1163 7.1213 7.1213 7.2067 7.2067 7.6075 7.6075 7.6470 7.6470 7.7112 7.7112 10.7432 10.7432 13.5012 13.5012 14.3245 14.3245 14.3649 14.3649 14.5646 14.5646 14.7177 14.7177 15.5047 15.5047 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 0.2309-0.0816 ( 9069 PWs) bands (ev): -40.7644 -40.7644 -17.0642 -17.0642 -16.9317 -16.9317 -12.8994 -12.8994 -12.7340 -12.7340 -12.7193 -12.7193 -12.1267 -12.1267 -9.2674 -9.2674 -9.1604 -9.1604 -9.1237 -9.1237 -8.1131 -8.1131 -8.1109 -8.1109 -3.8591 -3.8591 -3.6145 -3.6145 -2.6861 -2.6861 -2.0382 -2.0382 -1.9526 -1.9526 -1.6471 -1.6471 -1.5448 -1.5448 2.0883 2.0883 2.6060 2.6060 2.7561 2.7561 5.5628 5.5628 5.8039 5.8039 5.9195 5.9195 6.1355 6.1355 6.1397 6.1397 6.7288 6.7288 6.7341 6.7341 6.8397 6.8397 6.9763 6.9763 7.2231 7.2231 7.3069 7.3069 7.7867 7.7867 7.8118 7.8118 7.8771 7.8771 10.1645 10.1645 13.3416 13.3416 13.4297 13.4297 13.4445 13.4445 13.7958 13.7958 13.9298 13.9298 15.2184 15.2184 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 0.1633 ( 9077 PWs) bands (ev): -40.7644 -40.7644 -17.0591 -17.0591 -16.9335 -16.9335 -12.8985 -12.8985 -12.7308 -12.7308 -12.7210 -12.7210 -12.1405 -12.1405 -9.2611 -9.2611 -9.1494 -9.1494 -9.1455 -9.1455 -8.1540 -8.1540 -8.0954 -8.0954 -3.8264 -3.8264 -3.6172 -3.6172 -2.6590 -2.6590 -1.9968 -1.9968 -1.9224 -1.9224 -1.6041 -1.6041 -1.5315 -1.5315 2.1158 2.1158 2.6461 2.6461 2.6665 2.6665 5.4725 5.4725 5.7895 5.7895 5.8804 5.8804 5.9553 5.9553 6.2374 6.2374 6.6861 6.6861 6.8131 6.8131 6.8245 6.8245 6.8264 6.8264 7.1694 7.1694 7.2155 7.2155 7.6771 7.6771 7.7016 7.7016 7.9367 7.9367 10.2774 10.2774 13.5237 13.5237 13.5357 13.5357 13.6354 13.6354 13.9128 13.9128 14.0145 14.0145 15.5610 15.5614 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 0.4082 ( 9076 PWs) bands (ev): -40.7644 -40.7644 -17.0246 -17.0246 -16.9543 -16.9543 -12.9032 -12.9032 -12.7429 -12.7429 -12.7193 -12.7193 -12.1542 -12.1542 -9.3048 -9.3048 -9.1983 -9.1983 -9.1416 -9.1416 -8.1977 -8.1977 -8.1023 -8.1023 -3.7065 -3.7065 -3.6009 -3.6009 -2.5613 -2.5613 -1.8327 -1.8327 -1.6620 -1.6620 -1.5804 -1.5804 -1.3876 -1.3876 2.0200 2.0200 2.5224 2.5224 2.7378 2.7378 5.1440 5.1440 5.6052 5.6052 5.7098 5.7098 5.7210 5.7210 6.1166 6.1166 6.4054 6.4054 6.4627 6.4627 6.6512 6.6512 6.9144 6.9144 7.0293 7.0293 7.1007 7.1007 7.4779 7.4779 7.5185 7.5185 7.8222 7.8222 10.7393 10.7393 13.8536 13.8536 14.1809 14.1809 14.4540 14.4540 14.5414 14.5414 14.7266 14.7266 15.4924 15.4925 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 0.2309-0.5715 ( 9033 PWs) bands (ev): -40.7644 -40.7644 -16.9923 -16.9923 -16.9814 -16.9814 -12.9076 -12.9076 -12.7515 -12.7515 -12.7184 -12.7184 -12.1476 -12.1476 -9.3441 -9.3441 -9.2079 -9.2079 -9.1457 -9.1457 -8.1805 -8.1805 -8.1223 -8.1223 -3.6769 -3.6769 -3.5770 -3.5770 -2.5282 -2.5282 -1.7077 -1.7077 -1.6285 -1.6285 -1.5325 -1.5325 -1.3531 -1.3531 1.9316 1.9316 2.5156 2.5156 2.7568 2.7568 5.1086 5.1086 5.3770 5.3770 5.6557 5.6557 5.7676 5.7676 5.9099 5.9099 6.3659 6.3659 6.4699 6.4699 6.5050 6.5050 6.8816 6.8816 7.0087 7.0087 7.0691 7.0691 7.4383 7.4383 7.5549 7.5549 7.6723 7.6723 10.9244 10.9244 13.8954 13.8954 14.6188 14.6188 14.8197 14.8197 14.9572 14.9572 15.1422 15.1422 15.5404 15.5405 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 0.2309-0.3266 ( 9061 PWs) bands (ev): -40.7644 -40.7644 -17.0361 -17.0361 -16.9482 -16.9482 -12.9041 -12.9041 -12.7445 -12.7445 -12.7191 -12.7191 -12.1338 -12.1338 -9.3075 -9.3075 -9.1909 -9.1909 -9.1386 -9.1386 -8.1328 -8.1328 -8.1282 -8.1282 -3.7558 -3.7558 -3.6043 -3.6043 -2.5965 -2.5965 -1.8865 -1.8865 -1.7557 -1.7557 -1.6050 -1.6050 -1.4392 -1.4392 2.0177 2.0177 2.5179 2.5179 2.7691 2.7691 5.3321 5.3321 5.6158 5.6158 5.7667 5.7667 5.9396 5.9396 6.0518 6.0518 6.5011 6.5011 6.5481 6.5481 6.7176 6.7176 6.9364 6.9364 7.0270 7.0270 7.1848 7.1848 7.6034 7.6034 7.6722 7.6722 7.7657 7.7657 10.5860 10.5860 13.6696 13.6696 13.8875 13.8875 14.2019 14.2019 14.2377 14.2377 14.5532 14.5532 15.5047 15.5048 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 0.4619-0.1633 ( 9051 PWs) bands (ev): -40.7644 -40.7644 -17.0155 -17.0155 -16.9650 -16.9650 -12.9104 -12.9104 -12.7555 -12.7555 -12.7175 -12.7175 -12.1163 -12.1163 -9.3517 -9.3517 -9.2040 -9.2040 -9.1388 -9.1388 -8.1301 -8.1301 -8.1242 -8.1242 -3.7146 -3.7146 -3.5991 -3.5991 -2.5619 -2.5619 -1.8434 -1.8434 -1.6746 -1.6746 -1.6155 -1.6155 -1.3696 -1.3696 1.8663 1.8663 2.5499 2.5499 2.8133 2.8133 5.1687 5.1687 5.6462 5.6462 5.7511 5.7511 5.9338 5.9338 5.9438 5.9438 6.2128 6.2128 6.4738 6.4738 6.5096 6.5096 7.1163 7.1163 7.1213 7.1213 7.2067 7.2067 7.6075 7.6075 7.6470 7.6470 7.7112 7.7112 10.7432 10.7432 13.5012 13.5012 14.3245 14.3245 14.3649 14.3649 14.5646 14.5646 14.7177 14.7177 15.5047 15.5047 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 0.0816 ( 9076 PWs) bands (ev): -40.7644 -40.7644 -17.0246 -17.0246 -16.9543 -16.9543 -12.9032 -12.9032 -12.7429 -12.7429 -12.7193 -12.7193 -12.1542 -12.1542 -9.3048 -9.3048 -9.1983 -9.1983 -9.1416 -9.1416 -8.1977 -8.1977 -8.1023 -8.1023 -3.7065 -3.7065 -3.6009 -3.6009 -2.5613 -2.5613 -1.8327 -1.8327 -1.6620 -1.6620 -1.5804 -1.5804 -1.3876 -1.3876 2.0200 2.0200 2.5224 2.5224 2.7378 2.7378 5.1440 5.1440 5.6052 5.6052 5.7098 5.7098 5.7210 5.7210 6.1166 6.1166 6.4054 6.4054 6.4627 6.4627 6.6512 6.6512 6.9144 6.9144 7.0293 7.0293 7.1007 7.1007 7.4779 7.4779 7.5185 7.5185 7.8222 7.8222 10.7393 10.7393 13.8536 13.8536 14.1809 14.1809 14.4540 14.4540 14.5414 14.5414 14.7266 14.7266 15.4925 15.4925 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 0.3266 ( 9048 PWs) bands (ev): -40.7644 -40.7644 -17.0164 -17.0164 -16.9544 -16.9544 -12.8963 -12.8963 -12.7246 -12.7246 -12.7220 -12.7220 -12.2146 -12.2146 -9.2781 -9.2781 -9.1944 -9.1944 -9.1233 -9.1233 -8.3164 -8.3164 -8.0837 -8.0837 -3.6229 -3.6229 -3.6117 -3.6117 -2.5232 -2.5232 -1.7809 -1.7809 -1.5516 -1.5516 -1.5031 -1.5031 -1.3151 -1.3151 2.1135 2.1135 2.5548 2.5548 2.6600 2.6600 4.8364 4.8364 5.3320 5.3320 5.6527 5.6527 5.6666 5.6666 6.2252 6.2252 6.2360 6.2360 6.3639 6.3639 6.7307 6.7307 6.7432 6.7432 6.9758 6.9758 7.0351 7.0351 7.2589 7.2589 7.3024 7.3024 7.9032 7.9032 10.8958 10.8958 14.3321 14.3321 14.4360 14.4360 14.7714 14.7714 14.8060 14.8060 15.0689 15.0689 15.3824 15.3824 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 0.4619-0.6532 ( 9050 PWs) bands (ev): -40.7644 -40.7644 -16.9995 -16.9995 -16.9681 -16.9681 -12.8990 -12.8990 -12.7338 -12.7338 -12.7199 -12.7199 -12.2078 -12.2078 -9.3035 -9.3035 -9.2115 -9.2115 -9.1212 -9.1212 -8.2972 -8.2972 -8.0958 -8.0958 -3.6467 -3.6467 -3.5576 -3.5576 -2.5066 -2.5066 -1.6879 -1.6879 -1.5109 -1.5109 -1.4881 -1.4881 -1.3110 -1.3110 2.0800 2.0800 2.5190 2.5190 2.6722 2.6722 4.8435 4.8435 5.3704 5.3704 5.4277 5.4277 5.6261 5.6261 6.0911 6.0911 6.3419 6.3419 6.3799 6.3799 6.6343 6.6343 6.8003 6.8003 6.8300 6.8300 7.0063 7.0063 7.2364 7.2364 7.3106 7.3106 7.8072 7.8072 11.0098 11.0098 14.4138 14.4138 14.7544 14.7544 15.0598 15.0598 15.0921 15.0921 15.2627 15.2627 15.4310 15.4310 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 0.4619-0.4082 ( 9033 PWs) bands (ev): -40.7644 -40.7644 -16.9923 -16.9923 -16.9814 -16.9814 -12.9076 -12.9076 -12.7515 -12.7515 -12.7184 -12.7184 -12.1476 -12.1476 -9.3441 -9.3441 -9.2079 -9.2079 -9.1457 -9.1457 -8.1805 -8.1805 -8.1223 -8.1223 -3.6769 -3.6769 -3.5770 -3.5770 -2.5282 -2.5282 -1.7077 -1.7077 -1.6285 -1.6285 -1.5325 -1.5325 -1.3531 -1.3531 1.9316 1.9316 2.5156 2.5156 2.7568 2.7568 5.1086 5.1086 5.3770 5.3770 5.6557 5.6557 5.7676 5.7676 5.9099 5.9099 6.3659 6.3659 6.4699 6.4699 6.5050 6.5050 6.8816 6.8816 7.0087 7.0087 7.0691 7.0691 7.4383 7.4383 7.5549 7.5549 7.6723 7.6723 10.9244 10.9244 13.8954 13.8954 14.6188 14.6188 14.8197 14.8197 14.9572 14.9572 15.1422 15.1422 15.5404 15.5404 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 0.3464-0.2449 ( 9076 PWs) bands (ev): -40.7644 -40.7644 -17.0246 -17.0246 -16.9543 -16.9543 -12.9032 -12.9032 -12.7429 -12.7429 -12.7193 -12.7193 -12.1542 -12.1542 -9.3048 -9.3048 -9.1983 -9.1983 -9.1416 -9.1416 -8.1977 -8.1977 -8.1023 -8.1023 -3.7065 -3.7065 -3.6009 -3.6009 -2.5613 -2.5613 -1.8327 -1.8327 -1.6620 -1.6620 -1.5804 -1.5804 -1.3876 -1.3876 2.0200 2.0200 2.5224 2.5224 2.7378 2.7378 5.1440 5.1440 5.6052 5.6052 5.7098 5.7098 5.7210 5.7210 6.1166 6.1166 6.4054 6.4054 6.4627 6.4627 6.6512 6.6512 6.9144 6.9144 7.0293 7.0293 7.1007 7.1007 7.4779 7.4779 7.5185 7.5185 7.8222 7.8222 10.7393 10.7393 13.8536 13.8536 14.1809 14.1809 14.4540 14.4540 14.5414 14.5414 14.7266 14.7266 15.4925 15.4925 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 ( 9061 PWs) bands (ev): -40.7644 -40.7644 -17.0361 -17.0361 -16.9482 -16.9482 -12.9041 -12.9041 -12.7445 -12.7445 -12.7191 -12.7191 -12.1338 -12.1338 -9.3075 -9.3075 -9.1909 -9.1909 -9.1386 -9.1386 -8.1328 -8.1328 -8.1282 -8.1282 -3.7558 -3.7558 -3.6043 -3.6043 -2.5965 -2.5965 -1.8865 -1.8865 -1.7557 -1.7557 -1.6050 -1.6050 -1.4392 -1.4392 2.0177 2.0177 2.5179 2.5179 2.7691 2.7691 5.3321 5.3321 5.6158 5.6158 5.7667 5.7667 5.9396 5.9396 6.0518 6.0518 6.5011 6.5011 6.5481 6.5481 6.7176 6.7176 6.9364 6.9364 7.0270 7.0270 7.1848 7.1848 7.6034 7.6034 7.6722 7.6722 7.7657 7.7657 10.5860 10.5860 13.6696 13.6696 13.8875 13.8875 14.2019 14.2019 14.2377 14.2377 14.5532 14.5532 15.5048 15.5048 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 0.3464-0.7348 ( 9055 PWs) bands (ev): -40.7644 -40.7644 -16.9981 -16.9981 -16.9718 -16.9718 -12.9023 -12.9023 -12.7412 -12.7412 -12.7198 -12.7198 -12.1836 -12.1836 -9.3234 -9.3234 -9.1994 -9.1994 -9.1414 -9.1414 -8.2448 -8.2448 -8.1089 -8.1089 -3.6644 -3.6644 -3.5610 -3.5610 -2.5154 -2.5154 -1.6775 -1.6775 -1.5454 -1.5454 -1.5206 -1.5206 -1.3418 -1.3418 2.0480 2.0480 2.4985 2.4985 2.6875 2.6875 5.0221 5.0221 5.2780 5.2780 5.5599 5.5599 5.6794 5.6794 5.9863 5.9863 6.4267 6.4267 6.4825 6.4825 6.5887 6.5887 6.7752 6.7752 6.8790 6.8790 6.9686 6.9686 7.2257 7.2257 7.5306 7.5306 7.7015 7.7015 10.9817 10.9817 14.2685 14.2685 14.6618 14.6618 14.9443 14.9443 15.1741 15.1741 15.3203 15.3203 15.3907 15.3907 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 0.0816 ( 9033 PWs) bands (ev): -40.7644 -40.7644 -16.9923 -16.9923 -16.9814 -16.9814 -12.9076 -12.9076 -12.7515 -12.7515 -12.7184 -12.7184 -12.1476 -12.1476 -9.3441 -9.3441 -9.2079 -9.2079 -9.1457 -9.1457 -8.1805 -8.1805 -8.1223 -8.1223 -3.6769 -3.6769 -3.5770 -3.5770 -2.5282 -2.5282 -1.7077 -1.7077 -1.6285 -1.6285 -1.5325 -1.5325 -1.3531 -1.3531 1.9316 1.9316 2.5156 2.5156 2.7568 2.7568 5.1086 5.1086 5.3770 5.3770 5.6557 5.6557 5.7676 5.7676 5.9099 5.9099 6.3659 6.3659 6.4699 6.4699 6.5050 6.5050 6.8816 6.8816 7.0087 7.0087 7.0691 7.0691 7.4383 7.4383 7.5549 7.5549 7.6723 7.6723 10.9244 10.9244 13.8954 13.8954 14.6188 14.6188 14.8197 14.8197 14.9572 14.9572 15.1422 15.1422 15.5404 15.5405 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 0.5715 ( 9055 PWs) bands (ev): -40.7644 -40.7644 -16.9981 -16.9981 -16.9718 -16.9718 -12.9023 -12.9023 -12.7412 -12.7412 -12.7198 -12.7198 -12.1836 -12.1836 -9.3234 -9.3234 -9.1994 -9.1994 -9.1414 -9.1414 -8.2448 -8.2448 -8.1089 -8.1089 -3.6644 -3.6644 -3.5610 -3.5610 -2.5154 -2.5154 -1.6775 -1.6775 -1.5454 -1.5454 -1.5206 -1.5206 -1.3418 -1.3418 2.0480 2.0480 2.4985 2.4985 2.6875 2.6875 5.0221 5.0221 5.2780 5.2780 5.5599 5.5599 5.6794 5.6794 5.9863 5.9863 6.4267 6.4267 6.4825 6.4825 6.5887 6.5887 6.7752 6.7752 6.8790 6.8790 6.9686 6.9686 7.2257 7.2257 7.5306 7.5306 7.7015 7.7015 10.9817 10.9817 14.2685 14.2685 14.6618 14.6618 14.9443 14.9443 15.1741 15.1741 15.3203 15.3203 15.3907 15.3907 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 = 0.2000-0.5774-0.4082 ( 9050 PWs) bands (ev): -40.7644 -40.7644 -16.9995 -16.9995 -16.9681 -16.9681 -12.8990 -12.8990 -12.7338 -12.7338 -12.7199 -12.7199 -12.2078 -12.2078 -9.3035 -9.3035 -9.2115 -9.2115 -9.1212 -9.1212 -8.2972 -8.2972 -8.0958 -8.0958 -3.6467 -3.6467 -3.5576 -3.5576 -2.5066 -2.5066 -1.6879 -1.6879 -1.5109 -1.5109 -1.4881 -1.4881 -1.3110 -1.3110 2.0800 2.0800 2.5190 2.5190 2.6722 2.6722 4.8435 4.8435 5.3704 5.3704 5.4277 5.4277 5.6261 5.6261 6.0911 6.0911 6.3419 6.3419 6.3799 6.3799 6.6343 6.6343 6.8003 6.8003 6.8300 6.8300 7.0063 7.0063 7.2364 7.2364 7.3106 7.3106 7.8072 7.8072 11.0098 11.0098 14.4138 14.4138 14.7544 14.7544 15.0598 15.0598 15.0921 15.0921 15.2627 15.2627 15.4310 15.4310 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 8.5411 ev ! total energy = -451.13287907 Ry Harris-Foulkes estimate = -451.13287907 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.15223755 Ry hartree contribution = 105.80322844 Ry xc contribution = -116.63939361 Ry ewald contribution = -320.14447634 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Ba2NaIO6.save init_run : 6.62s CPU 3.54s WALL ( 1 calls) electrons : 311.14s CPU 186.24s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 2.79s WALL ( 1 calls) potinit : 0.12s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 258.64s CPU 157.99s WALL ( 20 calls) sum_band : 47.19s CPU 25.23s WALL ( 20 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.18s CPU 0.09s WALL ( 21 calls) newd : 4.93s CPU 2.81s WALL ( 21 calls) mix_rho : 0.20s CPU 0.11s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.30s WALL ( 779 calls) cegterg : 253.99s CPU 155.61s WALL ( 380 calls) Called by sum_band: sum_band:bec : 5.41s CPU 2.75s WALL ( 380 calls) addusdens : 1.79s CPU 1.19s WALL ( 20 calls) Called by *egterg: h_psi : 170.53s CPU 96.89s WALL ( 1739 calls) s_psi : 7.62s CPU 4.14s WALL ( 1739 calls) g_psi : 0.16s CPU 0.08s WALL ( 1340 calls) cdiaghg : 59.37s CPU 43.81s WALL ( 1720 calls) cegterg:over : 8.01s CPU 5.17s WALL ( 1340 calls) cegterg:upda : 5.18s CPU 3.21s WALL ( 1340 calls) cegterg:last : 1.29s CPU 1.06s WALL ( 380 calls) cdiaghg:chol : 2.39s CPU 1.77s WALL ( 1720 calls) cdiaghg:inve : 1.54s CPU 1.18s WALL ( 1720 calls) cdiaghg:para : 3.70s CPU 2.74s WALL ( 3440 calls) Called by h_psi: h_psi:vloc : 153.13s CPU 87.07s WALL ( 1739 calls) h_psi:vnl : 17.08s CPU 9.66s WALL ( 1739 calls) add_vuspsi : 9.40s CPU 5.24s WALL ( 1739 calls) General routines calbec : 11.02s CPU 6.12s WALL ( 2119 calls) fft : 0.76s CPU 0.42s WALL ( 635 calls) ffts : 0.17s CPU 0.09s WALL ( 164 calls) fftw : 183.27s CPU 102.88s WALL ( 401260 calls) interpolate : 0.32s CPU 0.16s WALL ( 164 calls) Parallel routines fft_scatter : 131.33s CPU 74.12s WALL ( 402059 calls) PWSCF : 5m24.82s CPU 3m21.63s WALL This run was terminated on: 19:53:25 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=