Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:20 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 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 113 57 16 4779 1681 254 Max 114 58 17 4784 1696 256 Sum 4081 2053 583 172095 60831 9185 bravais-lattice index = 14 lattice parameter (alat) = 11.3818 a.u. unit-cell volume = 1042.5990 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 457.0000 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)= 11.381795 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Bi 15.00 208.98040 Bi( 1.00) Ir 17.00 192.21700 Ir( 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: 172095 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 60831 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 424, 106) NL pseudopotentials 0.72 Mb ( 212, 222) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4780) G-vector shells 0.01 Mb ( 951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.74 Mb ( 424, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.72 Mb ( 222, 2, 106) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 87.96491, renormalised to 88.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 79.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 16.4 secs total energy = -698.16374356 Ry Harris-Foulkes estimate = -701.05501117 Ry estimated scf accuracy < 3.67597097 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.8 total cpu time spent up to now is 27.9 secs total energy = -698.04994261 Ry Harris-Foulkes estimate = -703.24220960 Ry estimated scf accuracy < 13.83884285 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.3 total cpu time spent up to now is 38.0 secs total energy = -700.35410221 Ry Harris-Foulkes estimate = -700.47719873 Ry estimated scf accuracy < 0.33792173 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.9 total cpu time spent up to now is 46.6 secs total energy = -700.42279259 Ry Harris-Foulkes estimate = -700.43118493 Ry estimated scf accuracy < 0.02369852 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 5.9 total cpu time spent up to now is 57.7 secs total energy = -700.42806524 Ry Harris-Foulkes estimate = -700.42880162 Ry estimated scf accuracy < 0.00289279 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 6.6 total cpu time spent up to now is 68.9 secs total energy = -700.42857127 Ry Harris-Foulkes estimate = -700.42859082 Ry estimated scf accuracy < 0.00009611 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.9 total cpu time spent up to now is 79.2 secs total energy = -700.42860036 Ry Harris-Foulkes estimate = -700.42861019 Ry estimated scf accuracy < 0.00001635 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.8 total cpu time spent up to now is 87.6 secs total energy = -700.42860475 Ry Harris-Foulkes estimate = -700.42860524 Ry estimated scf accuracy < 0.00000170 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.7 total cpu time spent up to now is 95.6 secs total energy = -700.42860498 Ry Harris-Foulkes estimate = -700.42860504 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 105.4 secs total energy = -700.42860506 Ry Harris-Foulkes estimate = -700.42860505 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 3.4 total cpu time spent up to now is 113.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -82.1716 -82.1716 -49.0081 -49.0081 -35.5056 -35.5056 -35.5056 -35.5056 -15.5082 -15.5082 -15.4002 -15.4002 -13.1439 -13.1439 -13.1439 -13.1439 -10.2430 -10.2430 -10.2430 -10.2430 -10.1481 -10.1481 -7.5727 -7.5727 -6.4125 -6.4125 -6.4125 -6.4125 -6.4045 -6.4045 -6.1792 -6.1792 -6.1792 -6.1792 -2.3294 -2.3294 -2.0623 -2.0623 -0.4781 -0.4781 -0.4781 -0.4781 -0.0644 -0.0644 -0.0644 -0.0644 0.2917 0.2917 5.0207 5.0207 5.0207 5.0207 5.5988 5.5988 5.8953 5.8953 5.8953 5.8953 5.9229 5.9229 6.5705 6.5705 6.5705 6.5705 8.4001 8.4001 8.8878 8.8878 8.8878 8.8878 8.9034 8.9034 9.1009 9.1009 9.2492 9.2492 9.2492 9.2492 9.8840 9.8840 9.9019 9.9019 9.9019 9.9019 11.2661 11.2661 11.2661 11.2661 11.6978 11.6978 13.3257 13.3257 14.5379 14.5379 14.5379 14.5379 14.6173 14.6173 14.6173 14.6173 16.2013 16.2013 16.3260 16.3260 16.3260 16.3260 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 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 0.2449 ( 7594 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5055 -35.5055 -15.4956 -15.4956 -15.4088 -15.4088 -13.1436 -13.1436 -13.1431 -13.1431 -10.2420 -10.2420 -10.2411 -10.2411 -10.1472 -10.1472 -7.5323 -7.5323 -6.5827 -6.5827 -6.5457 -6.5457 -6.4324 -6.4324 -6.1456 -6.1456 -6.0448 -6.0448 -2.2515 -2.2515 -2.0426 -2.0426 -0.4068 -0.4068 -0.3403 -0.3403 -0.0691 -0.0691 -0.0499 -0.0499 0.5692 0.5692 4.5266 4.5266 4.7075 4.7075 5.5230 5.5230 5.7148 5.7148 5.8055 5.8055 5.8886 5.8886 6.6699 6.6699 7.0690 7.0690 8.2401 8.2401 8.7206 8.7206 8.7249 8.7249 8.9592 8.9592 9.1284 9.1284 9.2238 9.2238 9.6750 9.6750 9.6867 9.6867 9.7175 9.7175 9.8148 9.8148 11.1504 11.1504 11.3045 11.3045 11.7164 11.7164 13.2001 13.2001 14.3185 14.3185 14.6459 14.6459 15.0109 15.0109 15.0240 15.0240 16.4981 16.4981 16.5033 16.5033 16.6746 16.6746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 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 0.4899 ( 7594 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5056 -35.5056 -15.4654 -15.4654 -15.4327 -15.4327 -13.1434 -13.1434 -13.1422 -13.1422 -10.2405 -10.2405 -10.2384 -10.2384 -10.1462 -10.1462 -7.4282 -7.4282 -6.7204 -6.7204 -6.6847 -6.6847 -6.6716 -6.6716 -6.0499 -6.0499 -5.9173 -5.9173 -2.1131 -2.1131 -2.0248 -2.0248 -0.2623 -0.2623 -0.1020 -0.1020 -0.0784 -0.0784 0.0150 0.0150 0.9934 0.9934 4.0984 4.0984 4.3459 4.3459 4.7432 4.7432 5.5240 5.5240 5.6981 5.6981 5.8345 5.8345 7.3688 7.3688 7.7543 7.7543 7.7680 7.7680 8.4851 8.4851 8.5144 8.5144 9.1044 9.1044 9.1214 9.1214 9.2057 9.2057 9.2777 9.2777 9.3647 9.3647 9.6437 9.6437 10.4272 10.4272 10.8753 10.8753 11.3235 11.3235 11.6695 11.6695 13.0110 13.0110 13.8930 13.8930 14.9823 14.9823 15.9839 15.9839 16.0007 16.0007 16.7678 16.7678 16.8105 16.8105 16.9699 16.9699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0396 0.0396 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 0.2309-0.0816 ( 7594 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5055 -35.5055 -15.4956 -15.4956 -15.4088 -15.4088 -13.1436 -13.1436 -13.1431 -13.1431 -10.2420 -10.2420 -10.2411 -10.2411 -10.1472 -10.1472 -7.5323 -7.5323 -6.5827 -6.5827 -6.5457 -6.5457 -6.4324 -6.4324 -6.1456 -6.1456 -6.0448 -6.0448 -2.2515 -2.2515 -2.0426 -2.0426 -0.4068 -0.4068 -0.3403 -0.3403 -0.0691 -0.0691 -0.0499 -0.0499 0.5692 0.5692 4.5266 4.5266 4.7075 4.7075 5.5230 5.5230 5.7148 5.7148 5.8055 5.8055 5.8886 5.8886 6.6699 6.6699 7.0690 7.0690 8.2401 8.2401 8.7206 8.7206 8.7249 8.7249 8.9592 8.9592 9.1284 9.1284 9.2238 9.2238 9.6750 9.6750 9.6867 9.6867 9.7175 9.7175 9.8148 9.8148 11.1504 11.1504 11.3045 11.3045 11.7164 11.7164 13.2001 13.2001 14.3185 14.3185 14.6459 14.6459 15.0109 15.0109 15.0240 15.0240 16.4981 16.4981 16.5033 16.5033 16.6746 16.6746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 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 0.1633 ( 7599 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5055 -35.5055 -35.5055 -35.5055 -15.4926 -15.4926 -15.4105 -15.4105 -13.1436 -13.1436 -13.1432 -13.1432 -10.2424 -10.2424 -10.2422 -10.2422 -10.1470 -10.1470 -7.5181 -7.5181 -6.7147 -6.7147 -6.4076 -6.4076 -6.3829 -6.3829 -6.2162 -6.2162 -6.0827 -6.0827 -2.2258 -2.2258 -2.0345 -2.0345 -0.3713 -0.3713 -0.3103 -0.3103 -0.0951 -0.0951 -0.0251 -0.0251 0.5938 0.5938 4.3136 4.3136 5.0088 5.0088 5.7167 5.7167 5.7396 5.7396 5.8689 5.8689 5.8746 5.8746 6.5554 6.5554 6.6855 6.6855 8.2722 8.2722 8.6759 8.6759 8.8194 8.8194 8.8239 8.8239 8.9865 8.9865 9.0602 9.0602 9.6027 9.6027 9.6450 9.6450 9.7048 9.7048 9.8763 9.8763 11.1228 11.1228 11.3347 11.3347 11.7818 11.7818 13.0579 13.0579 14.5175 14.5175 15.0284 15.0284 15.1569 15.1569 15.1951 15.1951 16.3258 16.3258 16.5380 16.5380 16.9744 16.9746 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 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 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7556 PWs) bands (ev): -82.1715 -82.1715 -49.0079 -49.0079 -35.5055 -35.5055 -35.5055 -35.5055 -15.4715 -15.4715 -15.4259 -15.4259 -13.1434 -13.1434 -13.1423 -13.1423 -10.2439 -10.2439 -10.2404 -10.2404 -10.1459 -10.1459 -7.4294 -7.4294 -6.8560 -6.8560 -6.5733 -6.5733 -6.4545 -6.4545 -6.1520 -6.1520 -6.0172 -6.0172 -2.1101 -2.1101 -2.0105 -2.0105 -0.2484 -0.2484 -0.1050 -0.1050 -0.0889 -0.0889 0.0105 0.0105 0.7894 0.7894 4.3628 4.3628 4.6460 4.6460 5.3085 5.3085 5.5305 5.5305 5.6732 5.6732 5.8287 5.8287 6.7879 6.7879 7.3973 7.3973 7.9381 7.9381 8.4701 8.4701 8.6479 8.6479 8.8404 8.8404 8.8891 8.8891 8.9500 8.9500 9.1809 9.1809 9.4098 9.4098 9.6776 9.6776 9.7490 9.7490 11.0356 11.0356 11.3885 11.3885 11.8176 11.8176 13.4149 13.4149 14.4962 14.4962 15.2456 15.2456 15.7441 15.7441 16.0390 16.0390 16.7635 16.7635 16.8194 16.8194 17.1006 17.1007 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 7586 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5055 -35.5055 -15.4511 -15.4511 -15.4441 -15.4441 -13.1434 -13.1434 -13.1422 -13.1422 -10.2442 -10.2442 -10.2389 -10.2389 -10.1457 -10.1457 -7.3595 -7.3595 -6.9441 -6.9441 -6.6870 -6.6870 -6.4675 -6.4675 -6.1205 -6.1205 -5.9639 -5.9639 -2.0498 -2.0498 -2.0171 -2.0171 -0.1766 -0.1766 -0.0952 -0.0952 -0.0107 -0.0107 0.0271 0.0271 0.8838 0.8838 4.1838 4.1838 4.5914 4.5914 5.0402 5.0402 5.4994 5.4994 5.6029 5.6029 5.8004 5.8004 7.1174 7.1174 7.5919 7.5919 7.7977 7.7977 8.4272 8.4272 8.4923 8.4923 8.5964 8.5964 8.8530 8.8530 9.0858 9.0858 9.2576 9.2576 9.3803 9.3803 9.5386 9.5386 9.9197 9.9197 11.0422 11.0422 11.3550 11.3550 11.7805 11.7805 13.2562 13.2562 14.3871 14.3871 15.3949 15.3949 16.3317 16.3317 16.5877 16.5878 16.8272 16.8272 16.8840 16.8840 17.0305 17.0305 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 7572 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5055 -35.5055 -35.5055 -35.5055 -15.4785 -15.4785 -15.4212 -15.4212 -13.1434 -13.1434 -13.1425 -13.1425 -10.2427 -10.2427 -10.2394 -10.2394 -10.1463 -10.1463 -7.4614 -7.4614 -6.7597 -6.7597 -6.6784 -6.6784 -6.3410 -6.3410 -6.2228 -6.2228 -5.9605 -5.9605 -2.1541 -2.1541 -2.0208 -2.0208 -0.2965 -0.2965 -0.1806 -0.1806 -0.0727 -0.0727 -0.0097 -0.0097 0.7953 0.7953 4.1864 4.1864 4.4886 4.4886 5.5066 5.5066 5.6351 5.6351 5.8235 5.8235 5.9177 5.9177 6.3515 6.3515 7.5861 7.5861 8.0312 8.0312 8.4959 8.4959 8.7092 8.7092 8.7840 8.7840 8.8878 8.8878 9.1874 9.1874 9.4254 9.4254 9.5479 9.5479 9.6971 9.6971 10.1104 10.1104 11.0801 11.0801 11.3042 11.3042 11.7348 11.7348 13.0255 13.0255 14.1794 14.1794 15.1995 15.1995 15.5129 15.5129 15.7345 15.7345 16.5534 16.5534 16.8704 16.8704 17.1084 17.1085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.4619-0.1633 ( 7594 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5056 -35.5056 -15.4654 -15.4654 -15.4327 -15.4327 -13.1434 -13.1434 -13.1422 -13.1422 -10.2405 -10.2405 -10.2384 -10.2384 -10.1462 -10.1462 -7.4282 -7.4282 -6.7204 -6.7204 -6.6847 -6.6847 -6.6716 -6.6716 -6.0499 -6.0499 -5.9173 -5.9173 -2.1131 -2.1131 -2.0248 -2.0248 -0.2623 -0.2623 -0.1020 -0.1020 -0.0784 -0.0784 0.0150 0.0150 0.9934 0.9934 4.0984 4.0984 4.3459 4.3459 4.7432 4.7432 5.5240 5.5240 5.6981 5.6981 5.8345 5.8345 7.3688 7.3688 7.7543 7.7543 7.7680 7.7680 8.4851 8.4851 8.5144 8.5144 9.1044 9.1044 9.1214 9.1214 9.2057 9.2057 9.2777 9.2777 9.3647 9.3647 9.6437 9.6437 10.4272 10.4272 10.8753 10.8753 11.3235 11.3235 11.6695 11.6695 13.0110 13.0110 13.8930 13.8930 14.9823 14.9823 15.9839 15.9839 16.0007 16.0007 16.7678 16.7678 16.8105 16.8105 16.9699 16.9700 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0396 0.0396 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 0.0816 ( 7556 PWs) bands (ev): -82.1715 -82.1715 -49.0079 -49.0079 -35.5055 -35.5055 -35.5055 -35.5055 -15.4715 -15.4715 -15.4259 -15.4259 -13.1434 -13.1434 -13.1423 -13.1423 -10.2439 -10.2439 -10.2404 -10.2404 -10.1459 -10.1459 -7.4294 -7.4294 -6.8560 -6.8560 -6.5733 -6.5733 -6.4545 -6.4545 -6.1520 -6.1520 -6.0172 -6.0172 -2.1101 -2.1101 -2.0105 -2.0105 -0.2484 -0.2484 -0.1050 -0.1050 -0.0889 -0.0889 0.0105 0.0105 0.7894 0.7894 4.3628 4.3628 4.6460 4.6460 5.3085 5.3085 5.5305 5.5305 5.6732 5.6732 5.8287 5.8287 6.7879 6.7879 7.3973 7.3973 7.9381 7.9381 8.4701 8.4701 8.6479 8.6479 8.8404 8.8404 8.8891 8.8891 8.9500 8.9500 9.1809 9.1809 9.4098 9.4098 9.6776 9.6776 9.7490 9.7490 11.0356 11.0356 11.3885 11.3885 11.8176 11.8176 13.4149 13.4149 14.4962 14.4962 15.2456 15.2456 15.7441 15.7441 16.0390 16.0390 16.7635 16.7635 16.8194 16.8194 17.1006 17.1006 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 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 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 7576 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5055 -35.5055 -35.5055 -35.5055 -15.4670 -15.4670 -15.4271 -15.4271 -13.1442 -13.1442 -13.1421 -13.1421 -10.2512 -10.2512 -10.2410 -10.2410 -10.1455 -10.1455 -7.4128 -7.4128 -6.8693 -6.8693 -6.4310 -6.4310 -6.3997 -6.3997 -6.2738 -6.2738 -6.1715 -6.1715 -2.0557 -2.0557 -1.9887 -1.9887 -0.1918 -0.1918 -0.1363 -0.1363 -0.0073 -0.0073 0.0396 0.0396 0.6555 0.6555 4.9546 4.9546 5.0444 5.0444 5.4058 5.4058 5.5954 5.5954 5.8178 5.8178 5.9100 5.9100 6.4896 6.4896 6.7359 6.7359 7.8935 7.8935 8.0562 8.0562 8.3689 8.3689 8.7121 8.7121 8.7205 8.7205 8.8087 8.8087 8.8450 8.8450 9.1987 9.1987 9.2474 9.2474 9.8444 9.8444 10.8558 10.8558 11.5867 11.5867 12.0055 12.0055 14.1538 14.1538 15.3516 15.3516 15.8561 15.8561 15.9243 15.9243 16.3037 16.3037 16.3405 16.3405 16.9011 16.9011 17.0567 17.0568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9474 0.9474 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 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 7598 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5056 -35.5056 -15.4564 -15.4564 -15.4363 -15.4363 -13.1442 -13.1442 -13.1422 -13.1422 -10.2514 -10.2514 -10.2401 -10.2401 -10.1454 -10.1454 -7.3558 -7.3558 -6.9526 -6.9526 -6.5793 -6.5793 -6.3573 -6.3573 -6.2274 -6.2274 -6.1218 -6.1218 -2.0181 -2.0181 -1.9911 -1.9911 -0.1499 -0.1499 -0.0991 -0.0991 0.0297 0.0297 0.0541 0.0541 0.6709 0.6709 4.5794 4.5794 5.2349 5.2349 5.4104 5.4104 5.4728 5.4728 5.7462 5.7462 5.9795 5.9795 6.5940 6.5940 6.8096 6.8096 7.8070 7.8070 7.9391 7.9391 8.3864 8.3864 8.5857 8.5857 8.7019 8.7019 8.8781 8.8781 9.0182 9.0182 9.1879 9.1879 9.2356 9.2356 9.7262 9.7262 10.9437 10.9437 11.5395 11.5395 11.9669 11.9669 13.9880 13.9880 15.2458 15.2458 15.8042 15.8042 16.2088 16.2088 16.7454 16.7454 16.8223 16.8223 17.0305 17.0305 17.1359 17.1359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 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 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7586 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5055 -35.5055 -15.4511 -15.4511 -15.4441 -15.4441 -13.1434 -13.1434 -13.1422 -13.1422 -10.2442 -10.2442 -10.2389 -10.2389 -10.1457 -10.1457 -7.3595 -7.3595 -6.9441 -6.9441 -6.6870 -6.6870 -6.4675 -6.4675 -6.1205 -6.1205 -5.9639 -5.9639 -2.0498 -2.0498 -2.0171 -2.0171 -0.1766 -0.1766 -0.0952 -0.0952 -0.0107 -0.0107 0.0271 0.0271 0.8838 0.8838 4.1838 4.1838 4.5914 4.5914 5.0402 5.0402 5.4994 5.4994 5.6029 5.6029 5.8004 5.8004 7.1174 7.1174 7.5919 7.5919 7.7977 7.7977 8.4272 8.4272 8.4923 8.4923 8.5964 8.5964 8.8530 8.8530 9.0858 9.0858 9.2576 9.2576 9.3803 9.3803 9.5386 9.5386 9.9197 9.9197 11.0422 11.0422 11.3550 11.3550 11.7805 11.7805 13.2562 13.2562 14.3871 14.3871 15.3949 15.3949 16.3317 16.3317 16.5877 16.5877 16.8272 16.8272 16.8840 16.8840 17.0305 17.0305 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 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 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7556 PWs) bands (ev): -82.1715 -82.1715 -49.0079 -49.0079 -35.5055 -35.5055 -35.5055 -35.5055 -15.4715 -15.4715 -15.4259 -15.4259 -13.1434 -13.1434 -13.1423 -13.1423 -10.2439 -10.2439 -10.2404 -10.2404 -10.1459 -10.1459 -7.4294 -7.4294 -6.8560 -6.8560 -6.5733 -6.5733 -6.4545 -6.4545 -6.1520 -6.1520 -6.0172 -6.0172 -2.1101 -2.1101 -2.0105 -2.0105 -0.2484 -0.2484 -0.1050 -0.1050 -0.0889 -0.0889 0.0105 0.0105 0.7894 0.7894 4.3628 4.3628 4.6460 4.6460 5.3085 5.3085 5.5305 5.5305 5.6732 5.6732 5.8287 5.8287 6.7879 6.7879 7.3973 7.3973 7.9381 7.9381 8.4701 8.4701 8.6479 8.6479 8.8404 8.8404 8.8891 8.8891 8.9500 8.9500 9.1809 9.1809 9.4098 9.4098 9.6776 9.6776 9.7490 9.7490 11.0356 11.0356 11.3885 11.3885 11.8176 11.8176 13.4149 13.4149 14.4962 14.4962 15.2456 15.2456 15.7441 15.7441 16.0390 16.0390 16.7635 16.7635 16.8194 16.8194 17.1006 17.1007 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 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7572 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5055 -35.5055 -35.5055 -35.5055 -15.4785 -15.4785 -15.4212 -15.4212 -13.1434 -13.1434 -13.1425 -13.1425 -10.2427 -10.2427 -10.2394 -10.2394 -10.1463 -10.1463 -7.4614 -7.4614 -6.7597 -6.7597 -6.6784 -6.6784 -6.3410 -6.3410 -6.2228 -6.2228 -5.9605 -5.9605 -2.1541 -2.1541 -2.0208 -2.0208 -0.2965 -0.2965 -0.1806 -0.1806 -0.0727 -0.0727 -0.0097 -0.0097 0.7953 0.7953 4.1864 4.1864 4.4886 4.4886 5.5066 5.5066 5.6351 5.6351 5.8235 5.8235 5.9177 5.9177 6.3515 6.3515 7.5861 7.5861 8.0312 8.0312 8.4959 8.4959 8.7092 8.7092 8.7840 8.7840 8.8878 8.8878 9.1874 9.1874 9.4254 9.4254 9.5479 9.5479 9.6971 9.6971 10.1104 10.1104 11.0801 11.0801 11.3042 11.3042 11.7348 11.7348 13.0255 13.0255 14.1794 14.1794 15.1995 15.1995 15.5129 15.5129 15.7345 15.7345 16.5534 16.5534 16.8704 16.8704 17.1085 17.1085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.3464-0.7348 ( 7565 PWs) bands (ev): -82.1715 -82.1715 -49.0079 -49.0079 -35.5055 -35.5055 -35.5055 -35.5055 -15.4554 -15.4554 -15.4384 -15.4384 -13.1437 -13.1437 -13.1421 -13.1421 -10.2487 -10.2487 -10.2394 -10.2394 -10.1454 -10.1454 -7.3400 -7.3400 -6.9977 -6.9977 -6.6039 -6.6039 -6.3589 -6.3589 -6.2321 -6.2321 -6.0422 -6.0422 -2.0312 -2.0312 -1.9988 -1.9988 -0.1551 -0.1551 -0.0811 -0.0811 0.0040 0.0040 0.0399 0.0399 0.7347 0.7347 4.3088 4.3088 5.0378 5.0378 5.3361 5.3361 5.5361 5.5361 5.7381 5.7381 5.9672 5.9672 6.4058 6.4058 7.2549 7.2549 7.9061 7.9061 8.3468 8.3468 8.4311 8.4311 8.4505 8.4505 8.6278 8.6278 8.7125 8.7125 9.1984 9.1984 9.3258 9.3258 9.6157 9.6157 9.6432 9.6432 11.0851 11.0851 11.3876 11.3876 11.9067 11.9067 13.5260 13.5260 14.9887 14.9887 15.7581 15.7581 16.2320 16.2320 16.7495 16.7495 16.8035 16.8035 16.9948 16.9948 17.1785 17.1786 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 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 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7586 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5055 -35.5055 -15.4511 -15.4511 -15.4441 -15.4441 -13.1434 -13.1434 -13.1422 -13.1422 -10.2442 -10.2442 -10.2389 -10.2389 -10.1457 -10.1457 -7.3595 -7.3595 -6.9441 -6.9441 -6.6870 -6.6870 -6.4675 -6.4675 -6.1205 -6.1205 -5.9639 -5.9639 -2.0498 -2.0498 -2.0171 -2.0171 -0.1766 -0.1766 -0.0952 -0.0952 -0.0107 -0.0107 0.0271 0.0271 0.8838 0.8838 4.1838 4.1838 4.5914 4.5914 5.0402 5.0402 5.4994 5.4994 5.6029 5.6029 5.8004 5.8004 7.1174 7.1174 7.5919 7.5919 7.7977 7.7977 8.4272 8.4272 8.4923 8.4923 8.5964 8.5964 8.8530 8.8530 9.0858 9.0858 9.2576 9.2576 9.3803 9.3803 9.5386 9.5386 9.9197 9.9197 11.0422 11.0422 11.3550 11.3550 11.7805 11.7805 13.2562 13.2562 14.3871 14.3871 15.3949 15.3949 16.3317 16.3317 16.5878 16.5878 16.8272 16.8272 16.8840 16.8840 17.0305 17.0305 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 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 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 7565 PWs) bands (ev): -82.1715 -82.1715 -49.0079 -49.0079 -35.5055 -35.5055 -35.5055 -35.5055 -15.4554 -15.4554 -15.4384 -15.4384 -13.1437 -13.1437 -13.1421 -13.1421 -10.2487 -10.2487 -10.2394 -10.2394 -10.1454 -10.1454 -7.3400 -7.3400 -6.9977 -6.9977 -6.6039 -6.6039 -6.3589 -6.3589 -6.2321 -6.2321 -6.0422 -6.0422 -2.0312 -2.0312 -1.9988 -1.9988 -0.1551 -0.1551 -0.0811 -0.0811 0.0040 0.0040 0.0399 0.0399 0.7347 0.7347 4.3088 4.3088 5.0378 5.0378 5.3361 5.3361 5.5361 5.5361 5.7381 5.7381 5.9672 5.9672 6.4058 6.4058 7.2549 7.2549 7.9061 7.9061 8.3468 8.3468 8.4311 8.4311 8.4505 8.4505 8.6278 8.6278 8.7125 8.7125 9.1984 9.1984 9.3258 9.3258 9.6157 9.6157 9.6432 9.6432 11.0851 11.0851 11.3876 11.3876 11.9067 11.9067 13.5260 13.5260 14.9887 14.9887 15.7581 15.7581 16.2320 16.2320 16.7495 16.7495 16.8035 16.8035 16.9948 16.9948 17.1785 17.1785 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 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 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 7598 PWs) bands (ev): -82.1715 -82.1715 -49.0080 -49.0080 -35.5056 -35.5056 -35.5056 -35.5056 -15.4564 -15.4564 -15.4363 -15.4363 -13.1442 -13.1442 -13.1422 -13.1422 -10.2514 -10.2514 -10.2401 -10.2401 -10.1454 -10.1454 -7.3558 -7.3558 -6.9526 -6.9526 -6.5793 -6.5793 -6.3573 -6.3573 -6.2274 -6.2274 -6.1218 -6.1218 -2.0181 -2.0181 -1.9911 -1.9911 -0.1499 -0.1499 -0.0991 -0.0991 0.0297 0.0297 0.0541 0.0541 0.6709 0.6709 4.5794 4.5794 5.2349 5.2349 5.4104 5.4104 5.4728 5.4728 5.7462 5.7462 5.9795 5.9795 6.5940 6.5940 6.8096 6.8096 7.8070 7.8070 7.9391 7.9391 8.3864 8.3864 8.5857 8.5857 8.7019 8.7019 8.8781 8.8781 9.0182 9.0182 9.1879 9.1879 9.2356 9.2356 9.7262 9.7262 10.9437 10.9437 11.5395 11.5395 11.9669 11.9669 13.9880 13.9880 15.2459 15.2459 15.8042 15.8042 16.2088 16.2088 16.7454 16.7454 16.8223 16.8223 17.0305 17.0305 17.1358 17.1359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 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 0.0000 0.0000 the Fermi energy is 11.6261 ev ! total energy = -700.42860506 Ry Harris-Foulkes estimate = -700.42860506 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.21835158 Ry hartree contribution = 174.34910502 Ry xc contribution = -156.07807066 Ry ewald contribution = -476.48124185 Ry smearing contrib. (-TS) = -0.00004599 Ry convergence has been achieved in 11 iterations Writing output data file Ba2BiIrO6.save init_run : 2.74s CPU 2.96s WALL ( 1 calls) electrons : 103.88s CPU 107.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.13s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 88.44s CPU 89.31s WALL ( 11 calls) sum_band : 13.14s CPU 14.47s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 2.12s CPU 3.58s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 437 calls) cegterg : 86.05s CPU 86.83s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.17s WALL ( 209 calls) addusdens : 1.43s CPU 2.65s WALL ( 11 calls) Called by *egterg: h_psi : 52.40s CPU 52.92s WALL ( 1191 calls) s_psi : 3.34s CPU 3.30s WALL ( 1191 calls) g_psi : 0.11s CPU 0.10s WALL ( 963 calls) cdiaghg : 22.36s CPU 22.61s WALL ( 1172 calls) cegterg:over : 3.39s CPU 3.37s WALL ( 963 calls) cegterg:upda : 3.05s CPU 3.09s WALL ( 963 calls) cegterg:last : 0.90s CPU 0.92s WALL ( 209 calls) cdiaghg:chol : 1.34s CPU 1.36s WALL ( 1172 calls) cdiaghg:inve : 0.93s CPU 1.02s WALL ( 1172 calls) cdiaghg:para : 1.76s CPU 1.84s WALL ( 2344 calls) Called by h_psi: h_psi:vloc : 45.38s CPU 45.86s WALL ( 1191 calls) h_psi:vnl : 6.80s CPU 6.85s WALL ( 1191 calls) add_vuspsi : 3.34s CPU 3.46s WALL ( 1191 calls) General routines calbec : 4.76s CPU 4.57s WALL ( 1400 calls) fft : 0.41s CPU 0.42s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 48.96s CPU 49.44s WALL ( 292952 calls) interpolate : 0.11s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 15.97s CPU 16.19s WALL ( 293400 calls) PWSCF : 1m52.14s CPU 1m57.42s WALL This run was terminated on: 13:50:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=