Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:46 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 25 7 1419 505 81 Max 52 26 8 1421 521 86 Sum 1813 925 271 51109 18499 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.0909 a.u. unit-cell volume = 374.5234 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.090921 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/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 PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 51109 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 18499 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 138, 34) NL pseudopotentials 0.11 Mb ( 69, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1420) G-vector shells 0.00 Mb ( 366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 138, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99660, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs total energy = -217.83857898 Ry Harris-Foulkes estimate = -218.67673333 Ry estimated scf accuracy < 0.97381206 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 6.4 total cpu time spent up to now is 20.0 secs total energy = -215.00425337 Ry Harris-Foulkes estimate = -223.60060749 Ry estimated scf accuracy < 61.98903716 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.1 total cpu time spent up to now is 26.7 secs total energy = -218.56522637 Ry Harris-Foulkes estimate = -218.64617095 Ry estimated scf accuracy < 0.25019396 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 1.1 total cpu time spent up to now is 30.3 secs total energy = -218.53802763 Ry Harris-Foulkes estimate = -218.58105432 Ry estimated scf accuracy < 0.19282609 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.6 total cpu time spent up to now is 35.1 secs total energy = -218.55901068 Ry Harris-Foulkes estimate = -218.56296049 Ry estimated scf accuracy < 0.01921968 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 4.7 total cpu time spent up to now is 40.4 secs total energy = -218.55936874 Ry Harris-Foulkes estimate = -218.56182141 Ry estimated scf accuracy < 0.00524072 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.3 total cpu time spent up to now is 45.6 secs total energy = -218.56038079 Ry Harris-Foulkes estimate = -218.56046874 Ry estimated scf accuracy < 0.00051924 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 5.2 total cpu time spent up to now is 51.5 secs total energy = -218.56046056 Ry Harris-Foulkes estimate = -218.56047903 Ry estimated scf accuracy < 0.00006386 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 4.3 total cpu time spent up to now is 57.1 secs total energy = -218.56045786 Ry Harris-Foulkes estimate = -218.56048040 Ry estimated scf accuracy < 0.00005266 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 61.4 secs total energy = -218.56046565 Ry Harris-Foulkes estimate = -218.56046593 Ry estimated scf accuracy < 0.00000156 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 4.9 total cpu time spent up to now is 68.0 secs total energy = -218.56046769 Ry Harris-Foulkes estimate = -218.56046793 Ry estimated scf accuracy < 0.00000116 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 71.5 secs total energy = -218.56046743 Ry Harris-Foulkes estimate = -218.56046771 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 3.3 total cpu time spent up to now is 76.3 secs total energy = -218.56046758 Ry Harris-Foulkes estimate = -218.56046758 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 4.6 total cpu time spent up to now is 82.1 secs total energy = -218.56046759 Ry Harris-Foulkes estimate = -218.56046759 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 1.7 total cpu time spent up to now is 85.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -38.4748 -38.4748 -17.4770 -17.4770 -16.9732 -16.9732 -16.9732 -16.9732 -0.3703 -0.3703 7.8189 7.8189 7.9537 7.9537 7.9537 7.9537 8.6472 8.6472 8.6472 8.6472 10.8581 10.8581 10.9533 10.9533 10.9533 10.9533 12.3951 12.3951 12.8193 12.8193 12.8193 12.8193 12.8863 12.8863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2286 PWs) bands (ev): -38.4744 -38.4744 -17.4791 -17.4791 -16.9776 -16.9776 -16.9734 -16.9734 -0.1568 -0.1568 7.5523 7.5523 7.7967 7.7967 7.8256 7.8864 8.6750 8.7100 8.7100 8.7724 9.9032 9.9032 10.6453 10.6453 10.7275 10.7443 12.3175 12.3175 12.3697 12.4251 12.5489 12.5489 13.6949 13.6949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2289 PWs) bands (ev): -38.4736 -38.4736 -17.4838 -17.4838 -16.9874 -16.9874 -16.9737 -16.9737 0.4154 0.4154 6.4512 6.4512 7.5869 7.5869 7.6540 7.7095 8.7651 8.7651 8.7715 8.8833 9.0649 9.0649 10.2707 10.2707 10.3246 10.3696 12.5719 12.5719 12.5781 12.6126 12.6198 12.6198 14.8048 14.8049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2316 PWs) bands (ev): -38.4730 -38.4730 -17.4877 -17.4877 -16.9950 -16.9950 -16.9741 -16.9741 1.0466 1.0466 5.2915 5.2915 7.4543 7.4543 7.5552 7.5763 8.7218 8.7218 8.8314 8.8806 8.9131 8.9131 10.0981 10.0981 10.1232 10.1480 12.9409 12.9409 13.0167 13.0167 13.0201 13.0341 13.7192 13.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2286 PWs) bands (ev): -38.4744 -38.4744 -17.4791 -17.4791 -16.9776 -16.9776 -16.9734 -16.9734 -0.1568 -0.1568 7.5523 7.5523 7.7967 7.7967 7.8256 7.8864 8.6750 8.7100 8.7100 8.7724 9.9032 9.9032 10.6453 10.6453 10.7275 10.7443 12.3175 12.3175 12.3697 12.4251 12.5489 12.5489 13.6949 13.6949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2293 PWs) bands (ev): -38.4743 -38.4743 -17.4798 -17.4798 -16.9775 -16.9775 -16.9752 -16.9752 -0.0908 -0.0908 7.2828 7.2828 7.8964 7.8964 7.9946 7.9946 8.6817 8.6817 8.7415 8.7415 10.1566 10.1566 10.3175 10.3175 10.3925 10.3925 11.7159 11.7159 12.8209 12.8209 13.2917 13.2917 13.3552 13.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2300 PWs) bands (ev): -38.4736 -38.4736 -17.4839 -17.4835 -16.9852 -16.9849 -16.9761 -16.9761 0.3477 0.3482 6.6210 6.6376 7.6834 7.6933 7.8766 7.9043 8.7102 8.7364 8.7846 8.8520 9.2563 9.2574 10.0138 10.0215 10.1419 10.1432 11.8797 11.9253 12.7653 12.7770 13.1568 13.1731 14.0594 14.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2299 PWs) bands (ev): -38.4729 -38.4729 -17.4882 -17.4874 -16.9935 -16.9926 -16.9769 -16.9769 0.9585 0.9605 5.6841 5.7153 7.3065 7.3284 7.6889 7.6976 8.7184 8.7504 8.8434 8.8757 8.9493 8.9507 9.8669 9.8838 9.9334 9.9532 12.2947 12.3448 13.0346 13.0416 13.3116 13.3128 14.0937 14.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2309 PWs) bands (ev): -38.4727 -38.4727 -17.4896 -17.4886 -16.9960 -16.9949 -16.9772 -16.9771 1.2103 1.2136 5.3036 5.3389 7.2203 7.2624 7.5404 7.5531 8.6982 8.7473 8.8691 8.9007 8.9031 8.9451 9.7364 9.7634 9.9896 10.0058 12.8051 12.8536 13.0612 13.0687 13.1172 13.1180 14.0506 14.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2306 PWs) bands (ev): -38.4731 -38.4731 -17.4869 -17.4861 -16.9913 -16.9904 -16.9764 -16.9762 0.7664 0.7681 6.0115 6.0504 7.4068 7.4562 7.5381 7.5712 8.7275 8.7548 8.8362 8.9156 8.9775 9.0285 9.6553 9.7153 10.2126 10.2415 12.5928 12.6072 12.8229 12.8435 13.2521 13.2541 14.0828 14.1123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2291 PWs) bands (ev): -38.4739 -38.4739 -17.4823 -17.4819 -16.9830 -16.9826 -16.9748 -16.9747 0.1722 0.1726 6.9819 7.0010 7.5938 7.6270 7.8386 7.8779 8.7152 8.7460 8.7614 8.8517 9.4230 9.4363 9.8142 9.8958 10.5966 10.6136 12.1832 12.2062 12.6618 12.6774 13.1507 13.1511 13.4843 13.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2289 PWs) bands (ev): -38.4736 -38.4736 -17.4838 -17.4838 -16.9874 -16.9874 -16.9737 -16.9737 0.4154 0.4154 6.4512 6.4512 7.5869 7.5869 7.6540 7.7095 8.7651 8.7651 8.7715 8.8833 9.0649 9.0649 10.2707 10.2707 10.3246 10.3696 12.5719 12.5719 12.5781 12.6126 12.6198 12.6198 14.8048 14.8049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2300 PWs) bands (ev): -38.4736 -38.4736 -17.4839 -17.4835 -16.9852 -16.9849 -16.9761 -16.9761 0.3477 0.3482 6.6210 6.6376 7.6834 7.6933 7.8766 7.9043 8.7102 8.7364 8.7846 8.8520 9.2563 9.2574 10.0138 10.0215 10.1419 10.1432 11.8797 11.9253 12.7653 12.7770 13.1568 13.1731 14.0594 14.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2305 PWs) bands (ev): -38.4731 -38.4731 -17.4863 -17.4863 -16.9874 -16.9874 -16.9797 -16.9797 0.5964 0.5964 6.2472 6.2472 7.9509 7.9509 8.1064 8.1064 8.5676 8.5676 8.8798 8.8798 9.3157 9.3157 9.6381 9.6381 9.7313 9.7313 11.3574 11.3574 12.7513 12.7513 13.7217 13.7217 13.7989 13.7989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2313 PWs) bands (ev): -38.4725 -38.4725 -17.4901 -17.4893 -16.9932 -16.9923 -16.9818 -16.9817 1.0309 1.0330 5.8634 5.8954 7.5131 7.5169 7.9690 7.9795 8.6301 8.7124 8.8612 8.8667 8.9812 8.9903 9.4493 9.4757 9.6036 9.6082 11.5682 11.6155 12.8877 12.8920 13.4696 13.4830 13.7397 13.7469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2306 PWs) bands (ev): -38.4723 -38.4723 -17.4919 -17.4905 -16.9958 -16.9938 -16.9832 -16.9827 1.3339 1.3389 5.7357 5.8359 6.7391 6.8403 7.7298 7.7541 8.6532 8.7168 8.8876 8.9441 8.9850 8.9996 9.3121 9.3174 9.6842 9.7160 12.0304 12.0872 13.1853 13.1860 13.2552 13.2728 13.7927 13.8054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2309 PWs) bands (ev): -38.4725 -38.4725 -17.4905 -17.4891 -16.9946 -16.9925 -16.9813 -16.9807 1.1946 1.1992 5.8136 5.9245 6.7590 6.8832 7.5423 7.5698 8.6790 8.7440 8.9032 8.9703 8.9754 9.1081 9.2628 9.3600 9.9069 9.9458 12.7992 12.8482 12.8953 12.9032 13.1532 13.1810 13.5869 13.5944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2306 PWs) bands (ev): -38.4731 -38.4731 -17.4869 -17.4861 -16.9913 -16.9904 -16.9764 -16.9762 0.7664 0.7681 6.0115 6.0504 7.4068 7.4562 7.5381 7.5712 8.7275 8.7548 8.8362 8.9156 8.9775 9.0285 9.6553 9.7153 10.2126 10.2415 12.5928 12.6072 12.8229 12.8435 13.2521 13.2541 14.0828 14.1123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2316 PWs) bands (ev): -38.4730 -38.4730 -17.4877 -17.4877 -16.9950 -16.9950 -16.9741 -16.9741 1.0466 1.0466 5.2915 5.2915 7.4543 7.4543 7.5552 7.5763 8.7218 8.7218 8.8314 8.8806 8.9131 8.9131 10.0981 10.0981 10.1232 10.1480 12.9409 12.9409 13.0167 13.0167 13.0201 13.0341 13.7192 13.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2299 PWs) bands (ev): -38.4729 -38.4729 -17.4882 -17.4874 -16.9935 -16.9926 -16.9769 -16.9769 0.9585 0.9605 5.6841 5.7153 7.3065 7.3284 7.6889 7.6976 8.7184 8.7504 8.8434 8.8757 8.9493 8.9507 9.8669 9.8838 9.9334 9.9532 12.2947 12.3448 13.0346 13.0416 13.3116 13.3128 14.0937 14.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2313 PWs) bands (ev): -38.4725 -38.4725 -17.4901 -17.4893 -16.9932 -16.9923 -16.9818 -16.9817 1.0309 1.0330 5.8634 5.8954 7.5131 7.5169 7.9690 7.9795 8.6301 8.7124 8.8612 8.8667 8.9812 8.9903 9.4493 9.4757 9.6036 9.6082 11.5682 11.6155 12.8877 12.8920 13.4696 13.4830 13.7397 13.7469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2301 PWs) bands (ev): -38.4721 -38.4721 -17.4918 -17.4918 -16.9956 -16.9956 -16.9834 -16.9834 1.2116 1.2116 5.7078 5.7078 8.0092 8.0092 8.2378 8.2378 8.3360 8.3360 8.7367 8.7367 9.0498 9.0498 9.2718 9.2718 9.4125 9.4125 11.2392 11.2392 12.6874 12.6874 13.5239 13.5239 13.5386 13.5386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2308 PWs) bands (ev): -38.4720 -38.4720 -17.4929 -17.4920 -16.9966 -16.9954 -16.9847 -16.9845 1.3435 1.3469 5.7371 5.7814 7.3396 7.3595 8.0023 8.0384 8.5944 8.6355 8.7043 8.7941 8.9940 9.0624 9.1580 9.2442 9.4253 9.4692 11.4448 11.4896 12.9366 12.9406 13.4312 13.4313 13.4412 13.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2306 PWs) bands (ev): -38.4723 -38.4723 -17.4919 -17.4905 -16.9958 -16.9938 -16.9832 -16.9827 1.3339 1.3389 5.7357 5.8359 6.7391 6.8403 7.7298 7.7541 8.6532 8.7168 8.8876 8.9441 8.9850 8.9996 9.3121 9.3174 9.6842 9.7160 12.0304 12.0872 13.1853 13.1860 13.2552 13.2728 13.7932 13.8056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2309 PWs) bands (ev): -38.4727 -38.4727 -17.4896 -17.4886 -16.9960 -16.9949 -16.9772 -16.9771 1.2103 1.2136 5.3036 5.3389 7.2203 7.2624 7.5404 7.5531 8.6982 8.7473 8.8691 8.9007 8.9031 8.9451 9.7364 9.7634 9.9896 10.0058 12.8051 12.8536 13.0612 13.0687 13.1172 13.1180 14.0506 14.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2300 PWs) bands (ev): -38.4736 -38.4736 -17.4839 -17.4835 -16.9852 -16.9849 -16.9761 -16.9761 0.3477 0.3482 6.6210 6.6376 7.6834 7.6933 7.8766 7.9043 8.7102 8.7364 8.7846 8.8520 9.2563 9.2574 10.0138 10.0215 10.1419 10.1432 11.8797 11.9253 12.7653 12.7770 13.1568 13.1731 14.0594 14.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2291 PWs) bands (ev): -38.4739 -38.4739 -17.4823 -17.4819 -16.9830 -16.9826 -16.9748 -16.9747 0.1722 0.1726 6.9819 7.0010 7.5938 7.6270 7.8386 7.8779 8.7152 8.7460 8.7614 8.8517 9.4230 9.4363 9.8142 9.8958 10.5966 10.6136 12.1832 12.2062 12.6618 12.6774 13.1507 13.1511 13.4843 13.5465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2307 PWs) bands (ev): -38.4730 -38.4730 -17.4878 -17.4869 -16.9907 -16.9896 -16.9792 -16.9789 0.7964 0.7983 6.1043 6.1464 7.4396 7.5121 7.6701 7.7522 8.6999 8.7525 8.8455 8.9022 9.0258 9.1039 9.4316 9.5024 9.9775 10.0354 12.0394 12.0947 12.9201 12.9239 13.4929 13.5039 13.7114 13.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2306 PWs) bands (ev): -38.4725 -38.4724 -17.4909 -17.4895 -16.9951 -16.9933 -16.9815 -16.9811 1.2404 1.2448 5.6956 5.7712 6.9302 7.0066 7.6061 7.6303 8.6822 8.7422 8.8628 8.9110 8.9529 9.0233 9.3562 9.3951 9.8119 9.8360 12.4512 12.4989 12.9426 12.9807 13.2172 13.2264 13.7400 13.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2299 PWs) bands (ev): -38.4729 -38.4729 -17.4882 -17.4874 -16.9935 -16.9926 -16.9769 -16.9769 0.9585 0.9605 5.6841 5.7153 7.3065 7.3284 7.6889 7.6976 8.7184 8.7504 8.8434 8.8757 8.9493 8.9507 9.8669 9.8838 9.9334 9.9532 12.2947 12.3448 13.0346 13.0416 13.3116 13.3128 14.0937 14.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2306 PWs) bands (ev): -38.4731 -38.4731 -17.4869 -17.4861 -16.9913 -16.9904 -16.9764 -16.9762 0.7664 0.7681 6.0115 6.0504 7.4068 7.4562 7.5381 7.5712 8.7275 8.7548 8.8362 8.9156 8.9775 9.0285 9.6553 9.7153 10.2126 10.2415 12.5928 12.6072 12.8229 12.8435 13.2521 13.2541 14.0828 14.1123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2307 PWs) bands (ev): -38.4730 -38.4730 -17.4878 -17.4869 -16.9907 -16.9896 -16.9792 -16.9789 0.7964 0.7983 6.1043 6.1464 7.4396 7.5121 7.6701 7.7522 8.6999 8.7525 8.8455 8.9022 9.0258 9.1039 9.4316 9.5024 9.9774 10.0354 12.0394 12.0947 12.9201 12.9239 13.4929 13.5039 13.7114 13.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2313 PWs) bands (ev): -38.4725 -38.4725 -17.4901 -17.4893 -16.9932 -16.9923 -16.9818 -16.9817 1.0309 1.0330 5.8634 5.8954 7.5131 7.5169 7.9690 7.9795 8.6301 8.7124 8.8612 8.8667 8.9812 8.9903 9.4493 9.4757 9.6036 9.6082 11.5682 11.6155 12.8877 12.8920 13.4696 13.4830 13.7397 13.7469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2300 PWs) bands (ev): -38.4722 -38.4721 -17.4923 -17.4911 -16.9954 -16.9938 -16.9846 -16.9843 1.3051 1.3092 5.8158 5.8764 7.1740 7.2165 7.7524 7.7997 8.6324 8.6708 8.7685 8.8319 8.9472 9.0357 9.1639 9.1936 9.6056 9.6226 11.7953 11.8518 12.9255 12.9337 13.2188 13.2480 13.5221 13.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2289 PWs) bands (ev): -38.4721 -38.4721 -17.4926 -17.4910 -16.9953 -16.9929 -16.9857 -16.9850 1.4002 1.4059 5.9545 6.1421 6.5263 6.7119 7.6050 7.6270 8.5998 8.6582 8.8907 8.9106 8.9737 9.0135 9.0886 9.1359 9.6822 9.6944 12.2880 12.3286 12.9048 12.9444 13.1573 13.1680 13.4908 13.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2306 PWs) bands (ev): -38.4725 -38.4724 -17.4909 -17.4895 -16.9951 -16.9933 -16.9815 -16.9811 1.2404 1.2448 5.6956 5.7712 6.9302 7.0066 7.6061 7.6303 8.6822 8.7422 8.8628 8.9110 8.9529 9.0233 9.3562 9.3951 9.8119 9.8360 12.4512 12.4989 12.9426 12.9807 13.2172 13.2264 13.7400 13.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2309 PWs) bands (ev): -38.4727 -38.4727 -17.4896 -17.4886 -16.9960 -16.9949 -16.9772 -16.9771 1.2103 1.2136 5.3036 5.3389 7.2203 7.2624 7.5404 7.5531 8.6982 8.7473 8.8691 8.9007 8.9031 8.9451 9.7364 9.7634 9.9896 10.0058 12.8051 12.8536 13.0612 13.0687 13.1172 13.1180 14.0506 14.0528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2306 PWs) bands (ev): -38.4725 -38.4724 -17.4909 -17.4895 -16.9951 -16.9933 -16.9815 -16.9811 1.2404 1.2448 5.6956 5.7712 6.9302 7.0066 7.6061 7.6303 8.6822 8.7422 8.8628 8.9110 8.9529 9.0233 9.3562 9.3951 9.8119 9.8360 12.4512 12.4989 12.9426 12.9807 13.2172 13.2264 13.7400 13.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2300 PWs) bands (ev): -38.4722 -38.4721 -17.4923 -17.4911 -16.9954 -16.9938 -16.9846 -16.9843 1.3051 1.3092 5.8158 5.8764 7.1740 7.2165 7.7524 7.7997 8.6324 8.6708 8.7685 8.8319 8.9472 9.0357 9.1639 9.1936 9.6056 9.6226 11.7953 11.8518 12.9255 12.9337 13.2188 13.2480 13.5221 13.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2308 PWs) bands (ev): -38.4720 -38.4720 -17.4929 -17.4920 -16.9966 -16.9954 -16.9847 -16.9845 1.3435 1.3469 5.7371 5.7814 7.3396 7.3595 8.0023 8.0384 8.5944 8.6355 8.7043 8.7941 8.9940 9.0624 9.1580 9.2442 9.4253 9.4692 11.4448 11.4896 12.9366 12.9406 13.4312 13.4313 13.4412 13.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2306 PWs) bands (ev): -38.4723 -38.4723 -17.4919 -17.4905 -16.9958 -16.9938 -16.9832 -16.9827 1.3339 1.3389 5.7357 5.8359 6.7391 6.8403 7.7298 7.7541 8.6532 8.7168 8.8876 8.9441 8.9850 8.9996 9.3121 9.3174 9.6842 9.7160 12.0304 12.0872 13.1853 13.1860 13.2552 13.2728 13.7931 13.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2306 PWs) bands (ev): -38.4725 -38.4724 -17.4909 -17.4895 -16.9951 -16.9933 -16.9815 -16.9811 1.2404 1.2448 5.6956 5.7712 6.9302 7.0066 7.6061 7.6303 8.6822 8.7422 8.8628 8.9110 8.9529 9.0233 9.3562 9.3951 9.8119 9.8360 12.4512 12.4989 12.9426 12.9807 13.2172 13.2264 13.7400 13.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2309 PWs) bands (ev): -38.4725 -38.4725 -17.4905 -17.4891 -16.9946 -16.9925 -16.9813 -16.9807 1.1946 1.1992 5.8136 5.9245 6.7590 6.8832 7.5423 7.5698 8.6790 8.7440 8.9032 8.9703 8.9754 9.1081 9.2628 9.3600 9.9069 9.9458 12.7992 12.8482 12.8953 12.9032 13.1532 13.1810 13.5869 13.5944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2289 PWs) bands (ev): -38.4721 -38.4721 -17.4926 -17.4910 -16.9953 -16.9929 -16.9857 -16.9850 1.4002 1.4059 5.9545 6.1421 6.5263 6.7119 7.6050 7.6270 8.5998 8.6582 8.8907 8.9106 8.9737 9.0135 9.0886 9.1359 9.6822 9.6944 12.2880 12.3286 12.9048 12.9444 13.1573 13.1680 13.4908 13.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0888 ev ! total energy = -218.56046758 Ry Harris-Foulkes estimate = -218.56046759 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.80767132 Ry hartree contribution = 55.49136439 Ry xc contribution = -71.76994661 Ry ewald contribution = -131.47421403 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 15 iterations Writing output data file ScNiSb.save init_run : 4.05s CPU 2.14s WALL ( 1 calls) electrons : 150.02s CPU 77.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.07s CPU 1.61s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 121.00s CPU 62.77s WALL ( 15 calls) sum_band : 25.00s CPU 12.97s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.15s CPU 0.08s WALL ( 16 calls) newd : 3.77s CPU 1.95s WALL ( 16 calls) mix_rho : 0.16s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.16s WALL ( 1364 calls) cegterg : 118.21s CPU 61.33s WALL ( 660 calls) Called by sum_band: sum_band:bec : 6.75s CPU 3.42s WALL ( 660 calls) addusdens : 1.77s CPU 0.90s WALL ( 15 calls) Called by *egterg: h_psi : 77.77s CPU 40.72s WALL ( 3131 calls) s_psi : 2.98s CPU 1.59s WALL ( 3131 calls) g_psi : 0.07s CPU 0.04s WALL ( 2427 calls) cdiaghg : 34.04s CPU 17.31s WALL ( 3087 calls) cegterg:over : 2.12s CPU 1.05s WALL ( 2427 calls) cegterg:upda : 1.46s CPU 0.78s WALL ( 2427 calls) cegterg:last : 0.68s CPU 0.33s WALL ( 695 calls) cdiaghg:chol : 1.83s CPU 0.90s WALL ( 3087 calls) cdiaghg:inve : 0.75s CPU 0.34s WALL ( 3087 calls) cdiaghg:para : 2.10s CPU 0.99s WALL ( 6174 calls) Called by h_psi: h_psi:vloc : 71.06s CPU 37.21s WALL ( 3131 calls) h_psi:vnl : 6.60s CPU 3.47s WALL ( 3131 calls) add_vuspsi : 4.27s CPU 2.16s WALL ( 3131 calls) General routines calbec : 3.10s CPU 1.70s WALL ( 3791 calls) fft : 0.54s CPU 0.28s WALL ( 480 calls) ffts : 0.07s CPU 0.04s WALL ( 124 calls) fftw : 81.59s CPU 42.85s WALL ( 297064 calls) interpolate : 0.17s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 31.06s CPU 16.41s WALL ( 297668 calls) PWSCF : 2m37.72s CPU 1m28.05s WALL This run was terminated on: 4:26:14 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=