Program PWSCF v.5.1.1 starts on 21Nov2015 at 6:28:12 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 1824 800 122 Max 53 31 9 1831 817 125 Sum 2527 1483 421 87743 38901 5913 bravais-lattice index = 14 lattice parameter (alat) = 10.6410 a.u. unit-cell volume = 890.9691 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.641047 celldm(2)= 1.000000 celldm(3)= 0.853845 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.853845 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.171173 ) PseudoPot. # 1 for Ba read from file: /home/autes/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: /home/autes/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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4269224 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 15 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 0.2342346), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4684692), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2342346), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4684692), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2342346), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4684692), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2342346), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4684692), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2342346), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4684692), wk = 0.0960000 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 = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 87743 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 38901 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 204, 92) NL pseudopotentials 0.35 Mb ( 102, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1826) G-vector shells 0.01 Mb ( 886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 204, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.62 Mb ( 222, 2, 92) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.96541, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 41.6 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 58.6 secs total energy = -520.19178776 Ry Harris-Foulkes estimate = -521.78900491 Ry estimated scf accuracy < 3.59459976 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 69.2 secs total energy = -520.84263381 Ry Harris-Foulkes estimate = -522.06114416 Ry estimated scf accuracy < 5.07449800 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 1.8 total cpu time spent up to now is 76.7 secs total energy = -521.39866721 Ry Harris-Foulkes estimate = -521.40552441 Ry estimated scf accuracy < 0.07254603 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.55E-05, avg # of iterations = 6.3 total cpu time spent up to now is 97.9 secs total energy = -521.43509696 Ry Harris-Foulkes estimate = -521.43984733 Ry estimated scf accuracy < 0.03923883 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -521.43800711 Ry Harris-Foulkes estimate = -521.43825818 Ry estimated scf accuracy < 0.00843399 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.9 total cpu time spent up to now is 114.3 secs total energy = -521.43882070 Ry Harris-Foulkes estimate = -521.43883703 Ry estimated scf accuracy < 0.00019059 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 4.9 total cpu time spent up to now is 141.7 secs total energy = -521.43909134 Ry Harris-Foulkes estimate = -521.43911301 Ry estimated scf accuracy < 0.00017345 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 148.5 secs total energy = -521.43904229 Ry Harris-Foulkes estimate = -521.43909272 Ry estimated scf accuracy < 0.00012676 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.1 total cpu time spent up to now is 164.7 secs total energy = -521.43907303 Ry Harris-Foulkes estimate = -521.43908243 Ry estimated scf accuracy < 0.00002287 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 174.8 secs total energy = -521.43907648 Ry Harris-Foulkes estimate = -521.43907673 Ry estimated scf accuracy < 0.00000445 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 3.5 total cpu time spent up to now is 187.3 secs total energy = -521.43907769 Ry Harris-Foulkes estimate = -521.43907810 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.3 total cpu time spent up to now is 203.2 secs total energy = -521.43907776 Ry Harris-Foulkes estimate = -521.43907825 Ry estimated scf accuracy < 0.00000105 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 216.3 secs total energy = -521.43907802 Ry Harris-Foulkes estimate = -521.43907807 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 224.0 secs total energy = -521.43907802 Ry Harris-Foulkes estimate = -521.43907803 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 3.1 total cpu time spent up to now is 237.2 secs total energy = -521.43907803 Ry Harris-Foulkes estimate = -521.43907804 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 2.5 total cpu time spent up to now is 245.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4861 PWs) bands (ev): -16.4376 -16.4376 -16.2359 -16.2359 -9.3403 -9.3403 -8.2580 -8.2580 -8.0706 -8.0706 -8.0525 -8.0525 -7.8922 -7.8922 -7.8869 -7.8869 -3.3189 -3.3189 -2.8215 -2.8215 -1.5613 -1.5613 -1.5012 -1.5012 -0.8512 -0.8512 -0.7726 -0.7726 2.8899 2.8899 3.8793 3.8793 4.2175 4.2175 4.3338 4.3338 4.4132 4.4132 4.4339 4.4339 4.6383 4.6383 5.1416 5.1416 5.1901 5.1901 5.9140 5.9140 5.9238 5.9238 5.9286 5.9286 5.9849 5.9849 6.0466 6.0466 7.5113 7.5113 7.5284 7.5284 7.7450 7.7450 8.1715 8.1715 8.2707 8.2707 8.4949 8.4949 8.5992 8.5992 8.7760 8.7760 9.1026 9.1026 9.1472 9.1472 10.3611 10.3611 10.3978 10.3978 11.1035 11.1035 11.1325 11.1325 14.9410 14.9410 14.9936 14.9936 15.1322 15.1322 15.4055 15.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2342 ( 4862 PWs) bands (ev): -16.4144 -16.4144 -16.2509 -16.2509 -9.2661 -9.2661 -8.4035 -8.4035 -8.0468 -8.0468 -8.0310 -8.0310 -7.9016 -7.9016 -7.8964 -7.8964 -3.2780 -3.2780 -2.8883 -2.8883 -1.5276 -1.5276 -1.4173 -1.4173 -0.9595 -0.9595 -0.8780 -0.8780 3.1539 3.1539 3.8976 3.8976 4.2638 4.2638 4.3634 4.3634 4.4467 4.4467 4.4580 4.4580 4.6932 4.6932 4.9638 4.9638 4.9647 4.9647 5.6057 5.6057 5.6715 5.6715 5.9103 5.9103 6.4213 6.4213 6.4259 6.4259 7.6161 7.6161 7.6312 7.6312 7.8203 7.8203 8.3164 8.3164 8.3936 8.3936 8.4821 8.4821 8.5059 8.5059 8.5129 8.5129 9.0553 9.0553 9.0965 9.0965 10.4885 10.4885 10.5107 10.5107 10.9537 10.9537 10.9786 10.9786 14.5210 14.5210 14.5495 14.5495 15.4168 15.4168 15.4923 15.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4685 ( 4862 PWs) bands (ev): -16.3573 -16.3573 -16.2947 -16.2947 -9.0507 -9.0507 -8.7286 -8.7286 -7.9905 -7.9905 -7.9799 -7.9799 -7.9345 -7.9345 -7.9282 -7.9282 -3.1773 -3.1773 -3.0353 -3.0353 -1.4092 -1.4092 -1.2536 -1.2536 -1.1959 -1.1959 -1.0770 -1.0770 3.7345 3.7345 4.1010 4.1010 4.4156 4.4156 4.4381 4.4381 4.4844 4.4844 4.4883 4.4883 4.6684 4.6684 4.8541 4.8541 4.9223 4.9223 5.0895 5.0895 5.1922 5.1922 5.3124 5.3124 7.1616 7.1616 7.1672 7.1672 7.5855 7.5855 7.5998 7.5998 8.0230 8.0230 8.2859 8.2859 8.3210 8.3210 8.4256 8.4256 8.6687 8.6687 8.6991 8.6991 8.9208 8.9208 8.9517 8.9517 10.5909 10.5909 10.5915 10.5915 10.6804 10.6804 10.6960 10.6960 14.4675 14.4675 14.4842 14.4842 15.0409 15.0409 15.0580 15.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4856 PWs) bands (ev): -16.4161 -16.4161 -16.2488 -16.2488 -9.3998 -9.3988 -8.2521 -8.2504 -8.0976 -8.0971 -8.0793 -8.0792 -7.9147 -7.9118 -7.8784 -7.8782 -3.2279 -3.1850 -2.8126 -2.8086 -1.4287 -1.4220 -1.3650 -1.3076 -0.8213 -0.8141 -0.7958 -0.7738 3.0230 3.0362 3.7089 3.7315 3.9900 4.0370 4.2029 4.2166 4.4016 4.4077 4.4465 4.4529 4.7402 4.7480 5.1350 5.1426 5.2305 5.2492 5.7661 5.7744 5.8263 5.8405 5.9595 5.9769 5.9904 5.9965 6.1400 6.1803 7.4417 7.4443 7.4595 7.4627 7.6394 7.6440 7.9254 7.9597 8.1572 8.1623 8.4755 8.4756 8.5015 8.5043 8.7642 8.7683 8.9215 8.9324 9.1016 9.1033 10.3884 10.3886 10.4354 10.4372 10.8342 10.8413 11.0973 11.0997 15.0023 15.0067 15.1731 15.2033 15.5252 15.5430 15.7053 15.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2342 ( 4861 PWs) bands (ev): -16.3960 -16.3960 -16.2605 -16.2604 -9.3132 -9.3122 -8.3930 -8.3923 -8.0768 -8.0752 -8.0660 -8.0657 -7.9365 -7.9338 -7.8925 -7.8924 -3.1902 -3.1538 -2.8654 -2.8587 -1.3933 -1.3834 -1.3064 -1.2533 -0.9496 -0.9473 -0.8209 -0.8059 3.2385 3.2524 3.7820 3.7913 4.1711 4.2120 4.2797 4.2869 4.4102 4.4163 4.4707 4.4770 4.6974 4.7322 4.9061 4.9184 4.9410 4.9685 5.5139 5.5177 5.6353 5.6373 5.9801 6.0009 6.3644 6.3769 6.3827 6.3967 7.5043 7.5102 7.5395 7.5410 7.7259 7.7287 8.0990 8.1247 8.2543 8.2612 8.4402 8.4445 8.4593 8.4660 8.6043 8.6183 8.8914 8.8998 9.0618 9.0636 10.4072 10.4082 10.5216 10.5217 10.7538 10.7642 10.9369 10.9397 14.7790 14.7807 14.8268 14.8409 15.6170 15.6279 15.8956 15.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4685 ( 4862 PWs) bands (ev): -16.3473 -16.3473 -16.2954 -16.2954 -9.0698 -9.0689 -8.7240 -8.7237 -8.0416 -8.0394 -8.0045 -8.0043 -7.9877 -7.9856 -7.9365 -7.9364 -3.1007 -3.0767 -2.9827 -2.9689 -1.2995 -1.2951 -1.1576 -1.1452 -1.1403 -1.1170 -0.9762 -0.9541 3.7605 3.7764 4.1129 4.1261 4.3827 4.3959 4.4178 4.4277 4.4605 4.4638 4.5006 4.5020 4.5595 4.5960 4.7730 4.8017 4.8408 4.8534 4.9815 4.9915 5.1109 5.1189 5.4032 5.4153 7.0219 7.0221 7.1237 7.1257 7.4382 7.4501 7.5388 7.5393 7.8724 7.8727 8.1163 8.1179 8.3733 8.3906 8.4145 8.4263 8.5315 8.5718 8.6782 8.6834 8.7830 8.7896 8.9365 8.9391 10.4466 10.4514 10.5697 10.5821 10.5901 10.5925 10.6673 10.6715 14.7719 14.7920 14.8188 14.8241 15.2589 15.2750 15.3933 15.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4842 PWs) bands (ev): -16.3689 -16.3689 -16.2819 -16.2819 -9.4948 -9.4943 -8.2407 -8.2388 -8.1422 -8.1421 -8.0757 -8.0745 -7.9858 -7.9835 -7.8685 -7.8685 -3.0244 -2.9787 -2.8344 -2.8171 -1.2185 -1.2116 -0.9761 -0.9130 -0.8850 -0.8759 -0.7552 -0.7345 3.2706 3.2769 3.4813 3.4883 3.6977 3.7071 4.0575 4.0608 4.3597 4.3655 4.4734 4.4773 4.7368 4.7437 5.1136 5.1215 5.1894 5.1953 5.7351 5.7440 5.7779 5.7810 5.9254 5.9358 6.0242 6.0429 6.3380 6.3606 7.2086 7.2100 7.3199 7.3340 7.4616 7.4688 7.6973 7.7011 8.1200 8.1236 8.2770 8.2825 8.4403 8.4406 8.6477 8.6555 8.7701 8.7722 9.0636 9.0647 10.3971 10.4130 10.4373 10.4593 10.5120 10.5137 11.0753 11.0769 15.0821 15.0847 15.6615 15.7035 15.9355 15.9367 16.1080 16.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2342 ( 4837 PWs) bands (ev): -16.3563 -16.3563 -16.2857 -16.2857 -9.3898 -9.3892 -8.3694 -8.3687 -8.1111 -8.1109 -8.1008 -8.1007 -8.0205 -8.0186 -7.8885 -7.8884 -3.0036 -2.9666 -2.8496 -2.8387 -1.2038 -1.2002 -0.9731 -0.9667 -0.9193 -0.8760 -0.7495 -0.7340 3.4199 3.4279 3.6970 3.7060 3.8958 3.9147 4.1477 4.1517 4.3155 4.3192 4.4869 4.4901 4.6220 4.6242 4.8509 4.8551 4.9921 4.9957 5.4728 5.4778 5.5980 5.6002 6.0925 6.1062 6.2951 6.3005 6.3083 6.3165 7.2775 7.2787 7.3062 7.3142 7.7670 7.7705 7.8137 7.8153 8.1248 8.1286 8.3080 8.3140 8.4323 8.4344 8.6031 8.6039 8.7309 8.7318 9.0360 9.0370 10.2908 10.2940 10.4726 10.4830 10.5613 10.5616 10.9007 10.9026 15.1835 15.1861 15.5438 15.5751 15.9415 15.9471 16.2788 16.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4685 ( 4857 PWs) bands (ev): -16.3274 -16.3274 -16.3004 -16.3004 -9.1013 -9.1007 -8.7124 -8.7121 -8.1175 -8.1164 -8.0860 -8.0844 -8.0322 -8.0320 -7.9474 -7.9473 -2.9536 -2.9338 -2.8922 -2.8888 -1.1579 -1.1571 -1.0727 -1.0720 -0.8628 -0.8323 -0.7805 -0.7764 3.8230 3.8366 4.1406 4.1576 4.2356 4.2453 4.3042 4.3207 4.3921 4.4158 4.4260 4.4402 4.5272 4.5273 4.6590 4.6793 4.7272 4.7399 4.9747 4.9791 5.0208 5.0231 5.5279 5.5306 6.7798 6.7802 7.0510 7.0521 7.2188 7.2250 7.3643 7.3648 7.7778 7.7779 7.9011 7.9025 8.2611 8.2625 8.4192 8.4197 8.5044 8.5185 8.6064 8.6198 8.6656 8.6712 8.9277 8.9291 10.2130 10.2162 10.4229 10.4313 10.5803 10.5815 10.6332 10.6364 15.4054 15.4066 15.5419 15.5665 15.7617 15.7772 15.8856 15.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4832 PWs) bands (ev): -16.3805 -16.3805 -16.2730 -16.2730 -9.4767 -9.4757 -8.2465 -8.2437 -8.1210 -8.1209 -8.1106 -8.1096 -7.9330 -7.9311 -7.8851 -7.8845 -3.0777 -3.0228 -2.8176 -2.8041 -1.2685 -1.2592 -1.0680 -1.0151 -0.8501 -0.8369 -0.7574 -0.7566 3.2268 3.2396 3.5150 3.5293 3.7684 3.7850 4.0037 4.0252 4.4195 4.4312 4.4699 4.4724 4.7529 4.7562 5.0593 5.0629 5.3424 5.3436 5.6586 5.6747 5.8115 5.8315 5.8802 5.9099 6.0478 6.0594 6.2678 6.2947 7.2612 7.2677 7.4817 7.4884 7.5191 7.5230 7.6586 7.6720 8.0106 8.0272 8.3236 8.3273 8.4475 8.4542 8.7556 8.7579 8.7653 8.7703 9.0099 9.0104 10.4019 10.4259 10.4543 10.4550 10.6352 10.6547 10.9873 10.9879 14.9982 15.0094 15.6057 15.6412 16.0670 16.0726 16.0782 16.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2342 ( 4852 PWs) bands (ev): -16.3660 -16.3660 -16.2788 -16.2788 -9.3742 -9.3733 -8.3712 -8.3704 -8.1253 -8.1249 -8.1181 -8.1152 -7.9533 -7.9522 -7.9007 -7.9004 -3.0502 -3.0037 -2.8417 -2.8350 -1.2370 -1.2339 -1.0448 -0.9959 -0.9295 -0.9239 -0.7600 -0.7596 3.3883 3.4031 3.6873 3.6961 4.0008 4.0231 4.0992 4.1274 4.3900 4.4005 4.4712 4.4717 4.6521 4.6586 4.8333 4.8341 5.0645 5.0660 5.3804 5.3856 5.6373 5.6424 6.0761 6.0937 6.2880 6.3087 6.3245 6.3330 7.3110 7.3143 7.5287 7.5329 7.5790 7.5842 7.9246 7.9263 8.1240 8.1333 8.2584 8.2592 8.4554 8.4649 8.6893 8.6981 8.7466 8.7466 8.9818 8.9831 10.3397 10.3442 10.4293 10.4344 10.6644 10.6767 10.8517 10.8551 15.0325 15.0415 15.3804 15.4033 15.9834 15.9931 16.2856 16.2974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4685 ( 4857 PWs) bands (ev): -16.3320 -16.3320 -16.2986 -16.2986 -9.0926 -9.0917 -8.7111 -8.7106 -8.1270 -8.1258 -8.1165 -8.1137 -7.9686 -7.9685 -7.9376 -7.9375 -2.9863 -2.9580 -2.9064 -2.8971 -1.1725 -1.1712 -1.0655 -1.0622 -0.9521 -0.9216 -0.8377 -0.8254 3.8196 3.8397 4.1298 4.1473 4.2816 4.2887 4.3492 4.3664 4.3996 4.4167 4.4430 4.4496 4.5123 4.5272 4.6920 4.7100 4.8331 4.8381 4.8617 4.8690 5.0685 5.0730 5.4951 5.5000 6.8549 6.8587 7.0234 7.0297 7.2871 7.2871 7.4838 7.4888 7.6748 7.6798 7.9204 7.9240 8.3416 8.3455 8.4161 8.4201 8.5257 8.5284 8.5631 8.5707 8.7184 8.7231 8.8830 8.8840 10.3129 10.3182 10.4596 10.4613 10.5511 10.5619 10.6089 10.6131 15.2172 15.2230 15.3728 15.3939 15.6942 15.7130 15.7547 15.7610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4846 PWs) bands (ev): -16.3432 -16.3431 -16.3032 -16.3032 -9.5237 -9.5234 -8.2134 -8.2108 -8.1826 -8.1785 -8.1168 -8.1167 -7.9459 -7.9447 -7.8817 -7.8815 -2.9401 -2.9102 -2.8591 -2.8246 -1.1258 -1.0794 -0.9819 -0.9080 -0.8209 -0.7861 -0.7504 -0.7446 3.3688 3.3743 3.3991 3.4023 3.6516 3.6544 3.8363 3.8549 4.4248 4.4291 4.4880 4.4907 4.7637 4.7641 4.9448 4.9480 5.3767 5.3862 5.7634 5.7730 5.7929 5.7973 5.8731 5.8830 5.9867 5.9955 6.4087 6.4106 7.2084 7.2207 7.3296 7.3401 7.4790 7.4983 7.5414 7.5567 7.8888 7.9212 8.2246 8.2279 8.4279 8.4321 8.6780 8.6894 8.7718 8.7736 8.9274 8.9322 10.3698 10.4004 10.4553 10.4570 10.6027 10.6159 10.9055 10.9063 14.9837 14.9908 16.0670 16.0872 16.2004 16.2078 16.3557 16.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2342 ( 4830 PWs) bands (ev): -16.3350 -16.3349 -16.3026 -16.3026 -9.4115 -9.4112 -8.3382 -8.3375 -8.1839 -8.1794 -8.1545 -8.1539 -7.9585 -7.9573 -7.8959 -7.8958 -2.9301 -2.8997 -2.8583 -2.8365 -1.1161 -1.0773 -0.9892 -0.9383 -0.8173 -0.8038 -0.7598 -0.7488 3.5085 3.5163 3.7003 3.7051 3.8086 3.8128 3.9684 3.9909 4.3725 4.3748 4.4726 4.4729 4.6173 4.6253 4.7514 4.7636 5.1223 5.1336 5.4494 5.4586 5.5436 5.5561 6.1284 6.1425 6.2590 6.2633 6.2712 6.2772 7.2813 7.2839 7.3381 7.3570 7.5920 7.6157 7.8253 7.8311 8.0830 8.0831 8.0979 8.1074 8.4445 8.4493 8.6633 8.6767 8.7524 8.7531 8.9106 8.9157 10.2933 10.3004 10.3669 10.3718 10.6468 10.6494 10.8061 10.8101 15.1818 15.1881 16.0170 16.0251 16.1230 16.1304 16.3591 16.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4685 ( 4844 PWs) bands (ev): -16.3178 -16.3178 -16.3054 -16.3054 -9.1046 -9.1043 -8.6947 -8.6944 -8.1947 -8.1921 -8.1865 -8.1861 -7.9584 -7.9578 -7.9278 -7.9278 -2.9052 -2.8832 -2.8630 -2.8609 -1.0901 -1.0758 -1.0160 -0.9993 -0.8007 -0.7960 -0.7781 -0.7676 3.8883 3.8972 4.1377 4.1558 4.1699 4.1826 4.2608 4.2743 4.3677 4.3730 4.3737 4.4082 4.5108 4.5470 4.6315 4.6385 4.7859 4.7940 4.9578 4.9604 4.9786 4.9858 5.5453 5.5456 6.7701 6.7752 6.9290 6.9361 7.2553 7.2720 7.3597 7.3614 7.6032 7.6165 7.8124 7.8155 8.2510 8.2531 8.3715 8.3778 8.4835 8.4962 8.5939 8.6204 8.6970 8.7042 8.8374 8.8395 10.2475 10.2477 10.4090 10.4207 10.5003 10.5097 10.5686 10.5746 15.5207 15.5262 15.9160 15.9252 15.9635 15.9731 16.0233 16.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7361 ev ! total energy = -521.43907804 Ry Harris-Foulkes estimate = -521.43907804 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.92041189 Ry hartree contribution = 152.03248365 Ry xc contribution = -168.85518505 Ry ewald contribution = -330.69596475 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaNiO3.save init_run : 6.94s CPU 17.98s WALL ( 1 calls) electrons : 195.95s CPU 204.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 3.74s WALL ( 1 calls) potinit : 0.41s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 169.72s CPU 174.81s WALL ( 16 calls) sum_band : 17.85s CPU 18.27s WALL ( 16 calls) v_of_rho : 0.49s CPU 1.71s WALL ( 17 calls) v_h : 0.21s CPU 0.21s WALL ( 17 calls) v_xc : 0.28s CPU 1.08s WALL ( 17 calls) newd : 7.22s CPU 7.84s WALL ( 17 calls) mix_rho : 0.48s CPU 1.20s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.29s WALL ( 495 calls) cegterg : 165.83s CPU 170.49s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.33s CPU 2.37s WALL ( 240 calls) addusdens : 2.25s CPU 2.24s WALL ( 16 calls) Called by *egterg: h_psi : 65.00s CPU 69.03s WALL ( 1029 calls) s_psi : 10.06s CPU 10.29s WALL ( 1029 calls) g_psi : 0.12s CPU 0.15s WALL ( 774 calls) cdiaghg : 62.31s CPU 62.53s WALL ( 1014 calls) cegterg:over : 13.46s CPU 13.54s WALL ( 774 calls) cegterg:upda : 3.07s CPU 3.36s WALL ( 774 calls) cegterg:last : 1.44s CPU 1.50s WALL ( 241 calls) Called by h_psi: h_psi:vloc : 45.77s CPU 48.21s WALL ( 1029 calls) h_psi:vnl : 19.09s CPU 20.58s WALL ( 1029 calls) add_vuspsi : 7.62s CPU 8.06s WALL ( 1029 calls) General routines calbec : 15.51s CPU 16.47s WALL ( 1269 calls) fft : 1.14s CPU 2.55s WALL ( 511 calls) ffts : 0.33s CPU 0.42s WALL ( 132 calls) fftw : 49.35s CPU 51.87s WALL ( 286652 calls) interpolate : 0.54s CPU 0.91s WALL ( 132 calls) Parallel routines fft_scatter : 34.83s CPU 36.76s WALL ( 287295 calls) PWSCF : 3m31.94s CPU 4m14.35s WALL This run was terminated on: 6:32:26 21Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=