Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:27 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 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 38 38 11 929 929 143 Max 39 39 12 933 933 147 Sum 1369 1369 397 33487 33487 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.8905 a.u. unit-cell volume = 347.3731 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.890486 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 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: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 242, 38) NL pseudopotentials 0.19 Mb ( 121, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 242, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.99864, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 11.1 secs total energy = -324.10945952 Ry Harris-Foulkes estimate = -325.44470622 Ry estimated scf accuracy < 1.55550485 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.1 secs total energy = -322.22296676 Ry Harris-Foulkes estimate = -333.30326419 Ry estimated scf accuracy < 66.28873477 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.1 secs total energy = -325.21489181 Ry Harris-Foulkes estimate = -325.30556897 Ry estimated scf accuracy < 0.40561495 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.5 total cpu time spent up to now is 30.5 secs total energy = -325.25719564 Ry Harris-Foulkes estimate = -325.26359311 Ry estimated scf accuracy < 0.01669320 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 3.0 total cpu time spent up to now is 36.3 secs total energy = -325.25950112 Ry Harris-Foulkes estimate = -325.26228417 Ry estimated scf accuracy < 0.01511845 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 40.4 secs total energy = -325.26046781 Ry Harris-Foulkes estimate = -325.26117907 Ry estimated scf accuracy < 0.00358796 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 44.5 secs total energy = -325.26079021 Ry Harris-Foulkes estimate = -325.26133861 Ry estimated scf accuracy < 0.00557752 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.6 secs total energy = -325.26104576 Ry Harris-Foulkes estimate = -325.26104705 Ry estimated scf accuracy < 0.00000708 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.2 total cpu time spent up to now is 55.9 secs total energy = -325.26106198 Ry Harris-Foulkes estimate = -325.26106421 Ry estimated scf accuracy < 0.00000967 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.9 total cpu time spent up to now is 60.5 secs total energy = -325.26106297 Ry Harris-Foulkes estimate = -325.26106367 Ry estimated scf accuracy < 0.00000598 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -325.26106331 Ry Harris-Foulkes estimate = -325.26106331 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 71.6 secs total energy = -325.26106333 Ry Harris-Foulkes estimate = -325.26106333 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 75.8 secs total energy = -325.26106333 Ry Harris-Foulkes estimate = -325.26106333 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 80.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -67.4237 -67.4237 -37.2108 -37.2108 -36.0103 -36.0103 -36.0103 -36.0103 -0.4357 -0.4357 7.9502 7.9502 8.1916 8.1916 8.1916 8.1916 8.6497 8.6497 8.6497 8.6497 9.1192 9.1192 9.1192 9.1192 9.1582 9.1582 11.0182 11.0182 11.0182 11.0182 13.2515 13.2515 14.1894 14.1894 14.6937 14.6937 14.6937 14.6937 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4192 PWs) bands (ev): -67.4137 -67.4137 -37.2110 -37.2110 -36.0106 -36.0106 -36.0102 -36.0102 -0.2124 -0.2124 7.5890 7.5890 7.9269 7.9269 8.0108 8.0323 8.8029 8.8536 8.8536 8.8929 8.9713 8.9713 9.1750 9.1750 9.1800 9.2398 10.9756 10.9839 10.9839 10.9939 12.8583 12.8583 14.0705 14.0705 14.3970 14.4145 14.5604 14.5604 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4215 PWs) bands (ev): -67.4167 -67.4167 -37.2118 -37.2118 -36.0122 -36.0122 -36.0106 -36.0106 0.3945 0.3945 6.3387 6.3387 7.6784 7.6784 7.7985 7.8144 8.8127 8.8127 8.8650 8.9276 8.9831 8.9831 9.5676 9.5676 9.6243 9.6580 10.8379 10.8473 10.8473 10.8665 11.7552 11.7552 13.5311 13.5311 13.7707 13.7952 14.6268 14.6268 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 0.2746 0.1591 0.1591 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4197 PWs) bands (ev): -67.4147 -67.4147 -37.2124 -37.2124 -36.0133 -36.0133 -36.0108 -36.0108 1.0860 1.0860 5.1533 5.1533 7.5609 7.5609 7.6925 7.6984 8.8514 8.8554 8.8554 8.8726 8.9415 8.9415 10.0901 10.0901 10.1201 10.1249 10.7010 10.7010 10.7244 10.7445 10.9405 10.9405 13.0143 13.0143 13.2448 13.2583 14.5628 14.5628 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 0.9999 0.9999 0.9994 0.9972 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4192 PWs) bands (ev): -67.4137 -67.4137 -37.2110 -37.2110 -36.0106 -36.0106 -36.0102 -36.0102 -0.2124 -0.2124 7.5890 7.5890 7.9269 7.9269 8.0108 8.0323 8.8029 8.8536 8.8536 8.8929 8.9713 8.9713 9.1750 9.1750 9.1800 9.2398 10.9756 10.9839 10.9839 10.9939 12.8582 12.8582 14.0705 14.0705 14.3970 14.4145 14.5604 14.5604 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4212 PWs) bands (ev): -67.4161 -67.4161 -37.2112 -37.2112 -36.0108 -36.0108 -36.0105 -36.0105 -0.1396 -0.1396 7.2981 7.2981 8.1092 8.1092 8.2720 8.2720 8.7288 8.7288 8.9145 8.9145 8.9620 8.9620 9.0922 9.0922 9.0992 9.0992 10.9121 10.9121 10.9620 10.9620 13.0467 13.0467 13.4970 13.4970 13.6967 13.6967 15.0830 15.0830 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4197 PWs) bands (ev): -67.4146 -67.4146 -37.2119 -37.2117 -36.0120 -36.0117 -36.0108 -36.0108 0.3367 0.3373 6.5875 6.5941 7.8131 7.8173 8.0636 8.0724 8.7584 8.7867 8.8787 8.9185 8.9938 9.0485 9.2529 9.2701 9.3723 9.4227 10.7576 10.7647 10.8529 10.8579 12.0721 12.0919 12.8936 12.9022 13.1141 13.1524 14.8820 14.9267 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 0.9928 0.9879 0.1115 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4199 PWs) bands (ev): -67.4149 -67.4149 -37.2127 -37.2122 -36.0134 -36.0128 -36.0111 -36.0111 1.0192 1.0219 5.5921 5.6073 7.4377 7.4596 7.8277 7.8284 8.7804 8.8072 8.8833 8.8972 8.9731 9.0070 9.8186 9.8267 9.8748 9.8756 10.5820 10.6121 10.7073 10.7079 11.0488 11.0592 12.4370 12.4445 12.5420 12.5710 14.8298 14.8350 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4208 PWs) bands (ev): -67.4159 -67.4159 -37.2130 -37.2123 -36.0139 -36.0131 -36.0113 -36.0112 1.3070 1.3115 5.1837 5.2041 7.3675 7.3978 7.6751 7.6840 8.8344 8.8366 8.8904 8.8955 8.9535 8.9691 9.9605 9.9960 10.1638 10.1701 10.5000 10.5507 10.6164 10.6318 10.7873 10.7955 12.0668 12.0981 12.6470 12.6649 14.8730 14.8876 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 0.9398 0.8948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4213 PWs) bands (ev): -67.4165 -67.4165 -37.2125 -37.2120 -36.0131 -36.0124 -36.0111 -36.0110 0.7929 0.7952 5.9227 5.9439 7.5420 7.5590 7.6922 7.6953 8.7857 8.8261 8.8725 8.8979 9.0084 9.0160 9.5451 9.5613 9.8443 9.8715 10.7282 10.7356 10.7569 10.7641 11.3236 11.3485 12.1865 12.1968 13.4481 13.4737 15.1726 15.1961 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 0.9992 0.9986 0.9932 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4195 PWs) bands (ev): -67.4142 -67.4142 -37.2116 -37.2114 -36.0116 -36.0113 -36.0106 -36.0106 0.1387 0.1393 6.9229 6.9373 7.7075 7.7146 8.0598 8.0640 8.7832 8.8064 8.8317 8.8880 9.0117 9.0287 9.1587 9.1672 9.4483 9.4936 10.8774 10.8925 10.8959 10.9075 12.4797 12.4899 12.6853 12.7175 14.2477 14.2808 15.2711 15.2751 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 0.0202 0.0068 0.0053 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4215 PWs) bands (ev): -67.4167 -67.4167 -37.2118 -37.2118 -36.0122 -36.0122 -36.0106 -36.0106 0.3945 0.3945 6.3387 6.3387 7.6784 7.6784 7.7985 7.8144 8.8127 8.8127 8.8650 8.9276 8.9831 8.9831 9.5676 9.5676 9.6243 9.6580 10.8379 10.8473 10.8473 10.8665 11.7552 11.7552 13.5311 13.5311 13.7707 13.7952 14.6268 14.6268 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 0.2746 0.1591 0.1591 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4197 PWs) bands (ev): -67.4146 -67.4146 -37.2119 -37.2117 -36.0120 -36.0117 -36.0108 -36.0108 0.3367 0.3373 6.5875 6.5941 7.8131 7.8173 8.0636 8.0724 8.7584 8.7867 8.8787 8.9185 8.9938 9.0485 9.2529 9.2701 9.3723 9.4227 10.7576 10.7647 10.8529 10.8579 12.0721 12.0919 12.8936 12.9022 13.1141 13.1524 14.8820 14.9267 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 0.9928 0.9879 0.1115 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4168 PWs) bands (ev): -67.4113 -67.4113 -37.2121 -37.2121 -36.0123 -36.0123 -36.0111 -36.0111 0.6464 0.6464 6.2792 6.2792 8.2409 8.2409 8.4718 8.4718 8.5860 8.5860 8.9303 8.9303 8.9741 8.9741 9.0599 9.0599 9.1201 9.1201 10.4400 10.4400 10.7719 10.7719 12.0868 12.0868 12.1525 12.1525 12.2040 12.2040 13.9627 13.9627 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 0.9797 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4191 PWs) bands (ev): -67.4142 -67.4142 -37.2129 -37.2124 -36.0135 -36.0129 -36.0116 -36.0116 1.1809 1.1839 5.8963 5.9095 7.6344 7.6424 8.1982 8.2003 8.6843 8.6879 8.9269 8.9315 9.0090 9.0198 9.2543 9.2545 9.5059 9.5111 10.1723 10.1886 10.6176 10.6286 11.1400 11.1445 11.6396 11.6530 11.8273 11.8451 14.2262 14.2437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4185 PWs) bands (ev): -67.4134 -67.4134 -37.2134 -37.2125 -36.0141 -36.0128 -36.0120 -36.0117 1.5437 1.5513 5.7570 5.8117 6.8158 6.8672 7.8988 7.9083 8.6332 8.6448 8.9576 8.9831 8.9863 9.0554 9.4680 9.5634 10.0310 10.0416 10.1517 10.2142 10.4557 10.4986 10.7523 10.7812 11.4952 11.5409 11.7087 11.7341 14.6084 14.6233 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 0.9951 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4207 PWs) bands (ev): -67.4160 -67.4160 -37.2132 -37.2123 -36.0140 -36.0126 -36.0119 -36.0115 1.3264 1.3329 5.7869 5.8468 6.9033 6.9676 7.6894 7.7005 8.7493 8.7574 8.9083 8.9799 9.0213 9.0541 9.5104 9.6241 10.0129 10.0383 10.3826 10.4518 10.5691 10.6078 10.8901 10.9135 11.4527 11.5085 12.4670 12.4958 14.9299 14.9404 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 0.0081 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4213 PWs) bands (ev): -67.4165 -67.4165 -37.2125 -37.2120 -36.0131 -36.0124 -36.0111 -36.0110 0.7929 0.7952 5.9227 5.9439 7.5420 7.5590 7.6922 7.6953 8.7857 8.8261 8.8725 8.8979 9.0084 9.0160 9.5451 9.5613 9.8443 9.8715 10.7282 10.7356 10.7569 10.7641 11.3236 11.3485 12.1865 12.1968 13.4481 13.4737 15.1726 15.1961 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 0.9992 0.9986 0.9932 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4197 PWs) bands (ev): -67.4147 -67.4147 -37.2124 -37.2124 -36.0133 -36.0133 -36.0108 -36.0108 1.0860 1.0860 5.1533 5.1533 7.5609 7.5609 7.6925 7.6984 8.8514 8.8554 8.8554 8.8726 8.9415 8.9415 10.0901 10.0901 10.1201 10.1249 10.7010 10.7010 10.7244 10.7445 10.9405 10.9405 13.0143 13.0143 13.2448 13.2583 14.5628 14.5628 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 0.9999 0.9999 0.9994 0.9972 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4199 PWs) bands (ev): -67.4149 -67.4149 -37.2127 -37.2122 -36.0134 -36.0128 -36.0111 -36.0111 1.0192 1.0219 5.5921 5.6073 7.4377 7.4596 7.8277 7.8284 8.7804 8.8072 8.8833 8.8972 8.9731 9.0070 9.8186 9.8267 9.8748 9.8756 10.5820 10.6121 10.7073 10.7079 11.0488 11.0592 12.4370 12.4445 12.5420 12.5710 14.8298 14.8350 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4191 PWs) bands (ev): -67.4142 -67.4142 -37.2129 -37.2124 -36.0135 -36.0129 -36.0116 -36.0115 1.1809 1.1839 5.8963 5.9095 7.6344 7.6424 8.1982 8.2003 8.6843 8.6879 8.9269 8.9315 9.0090 9.0198 9.2543 9.2545 9.5059 9.5111 10.1723 10.1886 10.6176 10.6286 11.1400 11.1445 11.6396 11.6530 11.8273 11.8451 14.2262 14.2437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4192 PWs) bands (ev): -67.4144 -67.4144 -37.2130 -37.2130 -36.0136 -36.0136 -36.0118 -36.0118 1.4759 1.4759 5.7642 5.7642 8.3484 8.3484 8.3787 8.3787 8.4696 8.4696 8.6680 8.6680 8.9809 8.9809 9.0336 9.0336 9.2741 9.2741 9.9419 9.9419 10.5428 10.5428 11.0950 11.0950 11.1191 11.1191 11.3890 11.3890 13.8137 13.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4188 PWs) bands (ev): -67.4140 -67.4140 -37.2134 -37.2128 -36.0141 -36.0133 -36.0120 -36.0119 1.6415 1.6469 5.8475 5.8689 7.3311 7.3344 8.2665 8.2751 8.3510 8.3572 8.9700 8.9904 9.0029 9.0790 9.1071 9.1159 9.6562 9.6687 10.0034 10.0070 10.4417 10.4820 10.8155 10.8292 11.0976 11.1289 11.3816 11.4069 14.1470 14.1593 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 0.6619 0.4178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4185 PWs) bands (ev): -67.4134 -67.4134 -37.2134 -37.2125 -36.0141 -36.0128 -36.0120 -36.0117 1.5437 1.5513 5.7570 5.8117 6.8158 6.8672 7.8988 7.9083 8.6332 8.6448 8.9576 8.9831 8.9863 9.0554 9.4680 9.5634 10.0310 10.0416 10.1517 10.2142 10.4557 10.4986 10.7523 10.7812 11.4952 11.5409 11.7087 11.7341 14.6084 14.6233 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 0.9951 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4208 PWs) bands (ev): -67.4159 -67.4159 -37.2130 -37.2123 -36.0139 -36.0131 -36.0113 -36.0112 1.3070 1.3115 5.1837 5.2041 7.3675 7.3978 7.6751 7.6840 8.8344 8.8366 8.8904 8.8955 8.9535 8.9691 9.9605 9.9960 10.1638 10.1701 10.5000 10.5507 10.6164 10.6318 10.7872 10.7955 12.0668 12.0981 12.6470 12.6649 14.8730 14.8876 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 0.9398 0.8948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4197 PWs) bands (ev): -67.4146 -67.4146 -37.2119 -37.2117 -36.0120 -36.0117 -36.0108 -36.0108 0.3367 0.3373 6.5875 6.5941 7.8131 7.8173 8.0636 8.0724 8.7584 8.7867 8.8787 8.9185 8.9938 9.0485 9.2529 9.2701 9.3723 9.4227 10.7576 10.7647 10.8529 10.8579 12.0721 12.0919 12.8936 12.9022 13.1141 13.1524 14.8820 14.9267 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 0.9928 0.9879 0.1115 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4195 PWs) bands (ev): -67.4142 -67.4142 -37.2116 -37.2114 -36.0116 -36.0113 -36.0106 -36.0105 0.1387 0.1393 6.9229 6.9373 7.7075 7.7146 8.0598 8.0640 8.7832 8.8064 8.8317 8.8880 9.0117 9.0287 9.1587 9.1672 9.4483 9.4936 10.8774 10.8925 10.8959 10.9075 12.4797 12.4899 12.6853 12.7175 14.2477 14.2808 15.2711 15.2751 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 0.0202 0.0068 0.0053 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4185 PWs) bands (ev): -67.4134 -67.4134 -37.2126 -37.2120 -36.0130 -36.0123 -36.0113 -36.0111 0.8562 0.8588 6.0848 6.1057 7.5858 7.6984 7.7511 7.8902 8.7958 8.8498 8.8765 8.8938 9.0216 9.0337 9.3241 9.3503 9.6529 9.6694 10.5486 10.5662 10.7154 10.7271 11.4021 11.4348 11.8226 11.8372 12.6396 12.6825 15.1345 15.1667 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 0.9997 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4197 PWs) bands (ev): -67.4148 -67.4148 -37.2133 -37.2124 -36.0140 -36.0128 -36.0118 -36.0115 1.3963 1.4027 5.6588 5.6983 7.0926 7.1440 7.6934 7.7437 8.7437 8.7598 8.9149 8.9613 8.9904 9.0507 9.5967 9.6730 9.8814 9.8900 10.3986 10.4244 10.4949 10.5251 10.8222 10.8470 11.5183 11.5585 12.0645 12.0990 15.5746 15.6090 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 0.5439 0.1618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4199 PWs) bands (ev): -67.4149 -67.4149 -37.2127 -37.2122 -36.0134 -36.0128 -36.0111 -36.0111 1.0192 1.0219 5.5921 5.6073 7.4377 7.4596 7.8277 7.8284 8.7804 8.8072 8.8833 8.8972 8.9731 9.0070 9.8186 9.8267 9.8748 9.8756 10.5820 10.6121 10.7073 10.7079 11.0488 11.0592 12.4370 12.4445 12.5420 12.5710 14.8298 14.8350 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4213 PWs) bands (ev): -67.4165 -67.4165 -37.2125 -37.2120 -36.0131 -36.0124 -36.0111 -36.0110 0.7929 0.7952 5.9227 5.9439 7.5420 7.5590 7.6922 7.6953 8.7857 8.8261 8.8725 8.8979 9.0084 9.0160 9.5451 9.5613 9.8443 9.8715 10.7282 10.7356 10.7569 10.7641 11.3236 11.3485 12.1865 12.1968 13.4481 13.4737 15.1726 15.1961 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 0.9992 0.9986 0.9932 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4185 PWs) bands (ev): -67.4134 -67.4134 -37.2126 -37.2120 -36.0130 -36.0123 -36.0113 -36.0111 0.8562 0.8588 6.0848 6.1057 7.5858 7.6984 7.7511 7.8902 8.7958 8.8498 8.8765 8.8938 9.0216 9.0337 9.3241 9.3503 9.6529 9.6694 10.5486 10.5662 10.7154 10.7271 11.4021 11.4348 11.8226 11.8372 12.6396 12.6825 15.1345 15.1667 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 0.9997 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4191 PWs) bands (ev): -67.4142 -67.4142 -37.2129 -37.2124 -36.0135 -36.0129 -36.0116 -36.0115 1.1809 1.1839 5.8963 5.9095 7.6344 7.6424 8.1982 8.2003 8.6843 8.6879 8.9269 8.9315 9.0090 9.0198 9.2543 9.2545 9.5059 9.5111 10.1723 10.1886 10.6176 10.6286 11.1400 11.1445 11.6396 11.6530 11.8273 11.8451 14.2262 14.2437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4213 PWs) bands (ev): -67.4168 -67.4168 -37.2135 -37.2126 -36.0141 -36.0131 -36.0121 -36.0120 1.5527 1.5591 5.9130 5.9401 7.3445 7.4178 7.5963 7.6946 8.6589 8.7035 8.9549 8.9957 9.0219 9.0617 9.1522 9.2054 9.6359 9.6522 10.1805 10.1879 10.4255 10.4853 10.8772 10.8999 11.1484 11.1644 11.6027 11.6237 14.7469 14.7641 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 0.0206 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4200 PWs) bands (ev): -67.4153 -67.4153 -37.2136 -37.2125 -36.0143 -36.0127 -36.0124 -36.0120 1.6518 1.6610 6.1751 6.3749 6.4461 6.6367 7.5498 7.5744 8.6087 8.6316 8.9639 8.9989 9.0404 9.1191 9.2924 9.3997 9.7567 9.7731 10.2636 10.3357 10.3819 10.4488 10.7762 10.8117 11.1922 11.2307 11.6025 11.6337 15.5497 15.5645 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 0.9723 0.7208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4197 PWs) bands (ev): -67.4148 -67.4148 -37.2133 -37.2124 -36.0140 -36.0128 -36.0118 -36.0115 1.3963 1.4027 5.6588 5.6983 7.0926 7.1440 7.6934 7.7437 8.7437 8.7598 8.9149 8.9613 8.9904 9.0507 9.5967 9.6730 9.8814 9.8900 10.3986 10.4244 10.4949 10.5251 10.8222 10.8470 11.5183 11.5585 12.0645 12.0990 15.5746 15.6090 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 0.5440 0.1619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4208 PWs) bands (ev): -67.4159 -67.4159 -37.2130 -37.2123 -36.0139 -36.0131 -36.0113 -36.0112 1.3070 1.3115 5.1837 5.2041 7.3675 7.3978 7.6751 7.6840 8.8344 8.8366 8.8904 8.8955 8.9535 8.9691 9.9605 9.9960 10.1638 10.1701 10.5000 10.5507 10.6164 10.6318 10.7872 10.7955 12.0668 12.0981 12.6470 12.6649 14.8730 14.8876 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 0.9398 0.8948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4197 PWs) bands (ev): -67.4148 -67.4148 -37.2133 -37.2124 -36.0140 -36.0128 -36.0118 -36.0115 1.3963 1.4027 5.6588 5.6983 7.0926 7.1440 7.6934 7.7437 8.7437 8.7598 8.9149 8.9613 8.9904 9.0507 9.5967 9.6730 9.8814 9.8900 10.3986 10.4244 10.4949 10.5251 10.8222 10.8470 11.5183 11.5585 12.0645 12.0990 15.5746 15.6090 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 0.5440 0.1619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4213 PWs) bands (ev): -67.4168 -67.4168 -37.2135 -37.2126 -36.0141 -36.0131 -36.0121 -36.0120 1.5527 1.5591 5.9130 5.9401 7.3445 7.4178 7.5963 7.6946 8.6589 8.7035 8.9549 8.9957 9.0219 9.0617 9.1522 9.2054 9.6359 9.6522 10.1805 10.1879 10.4255 10.4853 10.8772 10.8999 11.1484 11.1644 11.6027 11.6237 14.7469 14.7641 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 0.0206 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4188 PWs) bands (ev): -67.4140 -67.4140 -37.2134 -37.2128 -36.0141 -36.0133 -36.0120 -36.0119 1.6415 1.6469 5.8475 5.8689 7.3311 7.3344 8.2665 8.2751 8.3510 8.3572 8.9700 8.9904 9.0029 9.0790 9.1071 9.1159 9.6562 9.6687 10.0034 10.0070 10.4417 10.4820 10.8155 10.8292 11.0976 11.1289 11.3816 11.4069 14.1470 14.1593 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 0.6619 0.4178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4185 PWs) bands (ev): -67.4134 -67.4134 -37.2134 -37.2125 -36.0141 -36.0128 -36.0120 -36.0117 1.5437 1.5513 5.7570 5.8117 6.8158 6.8672 7.8988 7.9083 8.6332 8.6448 8.9576 8.9831 8.9863 9.0554 9.4680 9.5634 10.0310 10.0416 10.1517 10.2141 10.4557 10.4986 10.7523 10.7812 11.4952 11.5409 11.7087 11.7341 14.6084 14.6233 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 0.9951 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4197 PWs) bands (ev): -67.4148 -67.4148 -37.2133 -37.2124 -36.0140 -36.0128 -36.0118 -36.0115 1.3963 1.4027 5.6588 5.6983 7.0926 7.1440 7.6934 7.7437 8.7437 8.7598 8.9149 8.9613 8.9904 9.0507 9.5967 9.6730 9.8814 9.8900 10.3986 10.4244 10.4949 10.5251 10.8222 10.8470 11.5183 11.5585 12.0645 12.0990 15.5746 15.6090 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 0.5439 0.1618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4207 PWs) bands (ev): -67.4160 -67.4160 -37.2132 -37.2123 -36.0140 -36.0126 -36.0119 -36.0115 1.3264 1.3329 5.7869 5.8468 6.9033 6.9676 7.6894 7.7005 8.7493 8.7574 8.9083 8.9799 9.0213 9.0541 9.5104 9.6241 10.0129 10.0383 10.3826 10.4518 10.5691 10.6078 10.8901 10.9135 11.4527 11.5085 12.4670 12.4958 14.9299 14.9404 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 0.0081 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4200 PWs) bands (ev): -67.4153 -67.4153 -37.2136 -37.2125 -36.0143 -36.0127 -36.0124 -36.0120 1.6518 1.6610 6.1751 6.3749 6.4461 6.6367 7.5498 7.5744 8.6087 8.6316 8.9639 8.9989 9.0404 9.1191 9.2924 9.3997 9.7567 9.7731 10.2636 10.3357 10.3819 10.4488 10.7762 10.8117 11.1922 11.2307 11.6025 11.6337 15.5497 15.5645 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 0.9723 0.7208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8246 ev ! total energy = -325.26106333 Ry Harris-Foulkes estimate = -325.26106333 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -168.40879663 Ry hartree contribution = 105.83290321 Ry xc contribution = -76.77404597 Ry ewald contribution = -185.91069455 Ry smearing contrib. (-TS) = -0.00042938 Ry convergence has been achieved in 14 iterations Writing output data file MnNiSb.save init_run : 4.29s CPU 2.24s WALL ( 1 calls) electrons : 144.79s CPU 75.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 1.77s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 120.70s CPU 62.65s WALL ( 14 calls) sum_band : 21.28s CPU 11.08s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.10s CPU 0.05s WALL ( 15 calls) newd : 2.78s CPU 1.42s WALL ( 15 calls) mix_rho : 0.11s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.22s WALL ( 1276 calls) cegterg : 116.09s CPU 60.29s WALL ( 616 calls) Called by sum_band: sum_band:bec : 4.23s CPU 2.15s WALL ( 616 calls) addusdens : 0.79s CPU 0.43s WALL ( 14 calls) Called by *egterg: h_psi : 84.96s CPU 44.40s WALL ( 2053 calls) s_psi : 2.80s CPU 1.46s WALL ( 2053 calls) g_psi : 0.09s CPU 0.06s WALL ( 1393 calls) cdiaghg : 23.46s CPU 11.86s WALL ( 2009 calls) cegterg:over : 2.65s CPU 1.39s WALL ( 1393 calls) cegterg:upda : 2.00s CPU 1.10s WALL ( 1393 calls) cegterg:last : 0.90s CPU 0.43s WALL ( 616 calls) cdiaghg:chol : 1.49s CPU 0.68s WALL ( 2009 calls) cdiaghg:inve : 0.56s CPU 0.27s WALL ( 2009 calls) cdiaghg:para : 1.20s CPU 0.65s WALL ( 4018 calls) Called by h_psi: h_psi:vloc : 76.74s CPU 40.15s WALL ( 2053 calls) h_psi:vnl : 8.08s CPU 4.18s WALL ( 2053 calls) add_vuspsi : 4.90s CPU 2.50s WALL ( 2053 calls) General routines calbec : 4.20s CPU 2.19s WALL ( 2669 calls) fft : 0.33s CPU 0.17s WALL ( 281 calls) fftw : 86.89s CPU 45.56s WALL ( 292724 calls) Parallel routines fft_scatter : 31.64s CPU 16.57s WALL ( 293005 calls) PWSCF : 2m32.89s CPU 1m23.60s WALL This run was terminated on: 4:13:50 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=