Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:44 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 12 1040 1040 159 Max 42 42 13 1044 1044 163 Sum 1483 1483 433 37509 37509 5817 bravais-lattice index = 14 lattice parameter (alat) = 8.1970 a.u. unit-cell volume = 389.4510 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 8.197019 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 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: 37509 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 274, 42) NL pseudopotentials 0.21 Mb ( 137, 102) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 274, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 33.99731, renormalised to 34.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 11.7 secs total energy = -326.12789494 Ry Harris-Foulkes estimate = -326.48051443 Ry estimated scf accuracy < 0.47026922 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.3 total cpu time spent up to now is 19.0 secs total energy = -325.92289983 Ry Harris-Foulkes estimate = -327.06488793 Ry estimated scf accuracy < 3.89580421 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.9 secs total energy = -326.38827519 Ry Harris-Foulkes estimate = -326.39022397 Ry estimated scf accuracy < 0.00803865 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.8 total cpu time spent up to now is 32.4 secs total energy = -326.38964136 Ry Harris-Foulkes estimate = -326.39011323 Ry estimated scf accuracy < 0.00092416 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 3.9 total cpu time spent up to now is 39.3 secs total energy = -326.38989141 Ry Harris-Foulkes estimate = -326.38993289 Ry estimated scf accuracy < 0.00009592 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs total energy = -326.38991303 Ry Harris-Foulkes estimate = -326.38991590 Ry estimated scf accuracy < 0.00000623 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 3.2 total cpu time spent up to now is 51.6 secs total energy = -326.38991459 Ry Harris-Foulkes estimate = -326.38991525 Ry estimated scf accuracy < 0.00000225 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 56.7 secs total energy = -326.38991491 Ry Harris-Foulkes estimate = -326.38991492 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -56.1310 -56.1310 -40.1392 -40.1392 -28.7743 -28.7743 -25.6170 -25.6170 -25.6170 -25.6170 -17.6802 -17.6802 -15.5746 -15.5746 -15.5746 -15.5746 3.7716 3.7716 10.9813 10.9813 11.2110 11.2110 11.2110 11.2110 11.8881 11.8881 11.8881 11.8881 14.1874 14.1874 14.3001 14.3001 14.3001 14.3001 17.1306 17.1306 17.1306 17.1306 17.7301 17.7301 18.0434 18.0434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4729 PWs) bands (ev): -56.1308 -56.1308 -40.1396 -40.1396 -28.7748 -28.7748 -25.6181 -25.6181 -25.6179 -25.6178 -17.6797 -17.6797 -15.5777 -15.5777 -15.5732 -15.5732 3.9835 3.9835 10.7433 10.7433 10.9059 10.9675 10.9675 10.9788 12.1838 12.2245 12.2245 12.3148 13.5968 13.5968 14.1269 14.1269 14.1927 14.2345 17.0274 17.0529 17.0529 17.0776 17.4826 17.4826 18.5077 18.5077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4711 PWs) bands (ev): -56.1305 -56.1305 -40.1404 -40.1404 -28.7755 -28.7755 -25.6203 -25.6203 -25.6196 -25.6195 -17.6784 -17.6784 -15.5843 -15.5843 -15.5700 -15.5700 4.5195 4.5195 10.1857 10.1857 10.5922 10.5922 10.6547 10.7121 12.4699 12.4879 12.4879 12.6033 12.8305 12.8305 14.2027 14.2027 14.2605 14.3177 16.8793 16.8970 16.8970 16.9283 17.4122 17.4122 19.2137 19.2137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4699 PWs) bands (ev): -56.1302 -56.1302 -40.1411 -40.1411 -28.7761 -28.7761 -25.6221 -25.6221 -25.6209 -25.6209 -17.6773 -17.6773 -15.5894 -15.5894 -15.5675 -15.5675 5.0447 5.0447 9.4872 9.4872 10.4818 10.4818 10.5828 10.6058 12.3742 12.3742 12.4235 12.4723 12.7064 12.7064 14.6371 14.6371 14.6699 14.6865 16.6843 16.6843 16.7296 16.7509 16.7822 16.7822 18.5686 18.5686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4729 PWs) bands (ev): -56.1308 -56.1308 -40.1396 -40.1396 -28.7748 -28.7748 -25.6181 -25.6181 -25.6179 -25.6178 -17.6797 -17.6797 -15.5777 -15.5777 -15.5732 -15.5732 3.9835 3.9835 10.7433 10.7433 10.9059 10.9675 10.9675 10.9788 12.1838 12.2245 12.2245 12.3148 13.5968 13.5968 14.1269 14.1269 14.1927 14.2345 17.0274 17.0529 17.0529 17.0776 17.4826 17.4826 18.5077 18.5077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4729 PWs) bands (ev): -56.1308 -56.1308 -40.1397 -40.1397 -28.7749 -28.7749 -25.6191 -25.6191 -25.6174 -25.6174 -17.6795 -17.6795 -15.5775 -15.5775 -15.5740 -15.5740 4.0465 4.0465 10.2478 10.2478 11.2056 11.2056 11.3511 11.3511 12.0592 12.0592 12.3241 12.3241 13.7652 13.7652 13.9283 13.9283 14.0027 14.0027 16.8345 16.8345 17.0921 17.0921 17.3782 17.3782 18.5400 18.5400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4715 PWs) bands (ev): -56.1305 -56.1305 -40.1404 -40.1403 -28.7765 -28.7744 -25.6224 -25.6215 -25.6190 -25.6165 -17.6802 -17.6770 -15.5839 -15.5813 -15.5723 -15.5717 4.4476 4.4526 9.8321 9.8340 11.0116 11.0587 11.1745 11.2086 12.3681 12.3972 12.4462 12.5287 13.1373 13.1628 13.8778 13.9121 13.9338 13.9978 16.5360 16.5500 16.9638 16.9941 17.6364 17.6389 18.4707 18.5338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4711 PWs) bands (ev): -56.1302 -56.1302 -40.1412 -40.1410 -28.7785 -28.7738 -25.6270 -25.6238 -25.6199 -25.6156 -17.6811 -17.6739 -15.5905 -15.5853 -15.5701 -15.5693 4.9410 4.9552 9.6300 9.6435 10.5436 10.5832 10.8792 10.8855 12.4347 12.4416 12.5118 12.5599 12.8161 12.8560 14.1199 14.1290 14.3991 14.4229 16.4100 16.4194 16.5661 16.6286 17.2267 17.2331 18.4738 18.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4696 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7792 -28.7733 -25.6291 -25.6241 -25.6197 -25.6153 -17.6815 -17.6727 -15.5925 -15.5863 -15.5694 -15.5686 5.1203 5.1402 9.5649 9.5996 10.4831 10.4897 10.6049 10.6177 12.4560 12.5033 12.5812 12.6078 12.7115 12.7295 14.3929 14.4386 14.4531 14.4533 16.1732 16.2464 16.6771 16.6858 16.8153 16.8158 18.6177 18.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4705 PWs) bands (ev): -56.1303 -56.1303 -40.1409 -40.1408 -28.7782 -28.7735 -25.6270 -25.6223 -25.6189 -25.6160 -17.6813 -17.6742 -15.5888 -15.5839 -15.5704 -15.5699 4.7986 4.8123 9.8298 9.8469 10.3955 10.4204 10.9429 10.9494 12.3396 12.3408 12.7311 12.8070 12.8679 12.8876 14.0381 14.1018 14.1316 14.1772 16.2334 16.2660 17.1275 17.1482 17.4587 17.4859 18.5190 18.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4727 PWs) bands (ev): -56.1306 -56.1306 -40.1401 -40.1401 -28.7763 -28.7742 -25.6221 -25.6196 -25.6180 -25.6171 -17.6805 -17.6773 -15.5821 -15.5801 -15.5722 -15.5721 4.2931 4.2980 10.2843 10.3054 10.5051 10.5345 11.3096 11.3121 12.1919 12.2695 12.5873 12.6805 13.2227 13.2249 13.7468 13.8320 14.1212 14.1592 16.6934 16.7055 17.1357 17.1673 17.7634 17.7847 18.4063 18.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4711 PWs) bands (ev): -56.1305 -56.1305 -40.1404 -40.1404 -28.7755 -28.7755 -25.6203 -25.6203 -25.6196 -25.6195 -17.6784 -17.6784 -15.5843 -15.5843 -15.5700 -15.5700 4.5195 4.5195 10.1857 10.1857 10.5922 10.5922 10.6547 10.7121 12.4699 12.4879 12.4879 12.6033 12.8305 12.8305 14.2027 14.2027 14.2605 14.3177 16.8793 16.8970 16.8970 16.9283 17.4122 17.4122 19.2137 19.2137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4715 PWs) bands (ev): -56.1305 -56.1305 -40.1404 -40.1403 -28.7765 -28.7744 -25.6224 -25.6215 -25.6190 -25.6165 -17.6802 -17.6770 -15.5839 -15.5813 -15.5723 -15.5717 4.4476 4.4526 9.8321 9.8340 11.0116 11.0587 11.1745 11.2086 12.3681 12.3972 12.4462 12.5287 13.1373 13.1628 13.8778 13.9121 13.9338 13.9978 16.5360 16.5500 16.9638 16.9941 17.6364 17.6389 18.4707 18.5338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4692 PWs) bands (ev): -56.1304 -56.1304 -40.1407 -40.1407 -28.7758 -28.7758 -25.6236 -25.6236 -25.6181 -25.6181 -17.6783 -17.6783 -15.5845 -15.5845 -15.5726 -15.5726 4.6402 4.6402 9.4984 9.4984 11.4957 11.4957 11.6542 11.6542 12.1248 12.1248 12.5744 12.5744 13.4070 13.4070 13.5454 13.5454 13.6380 13.6380 16.0839 16.0839 16.8107 16.8107 17.2998 17.2998 18.2405 18.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4707 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7787 -28.7740 -25.6278 -25.6260 -25.6204 -25.6147 -17.6811 -17.6740 -15.5913 -15.5843 -15.5734 -15.5707 4.9327 4.9456 9.5841 9.5842 11.1044 11.1927 11.4388 11.4548 12.3238 12.4284 12.7369 12.7376 12.9873 13.0010 13.5460 13.5517 13.9196 13.9398 15.8495 15.8539 16.5586 16.5999 17.3091 17.3133 17.5655 17.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4703 PWs) bands (ev): -56.1300 -56.1300 -40.1417 -40.1415 -28.7808 -28.7724 -25.6324 -25.6270 -25.6201 -25.6120 -17.6834 -17.6707 -15.5946 -15.5818 -15.5751 -15.5700 5.1173 5.1430 9.9617 9.9755 10.4972 10.6032 10.9527 10.9862 12.4554 12.5384 12.8661 12.9255 12.9577 12.9608 13.5734 13.6072 13.9810 13.9933 16.0221 16.1072 16.6075 16.6212 16.8044 16.8344 17.4615 17.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4710 PWs) bands (ev): -56.1301 -56.1301 -40.1415 -40.1413 -28.7806 -28.7722 -25.6324 -25.6255 -25.6192 -25.6125 -17.6836 -17.6707 -15.5930 -15.5818 -15.5737 -15.5702 5.0663 5.0932 9.9028 9.9416 10.5136 10.5168 10.6234 10.6311 12.4010 12.4764 12.9781 13.0058 13.0512 13.0986 13.7855 13.8315 13.8669 13.9340 15.6600 15.7773 17.1981 17.2140 17.2292 17.2504 17.4892 17.5973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4705 PWs) bands (ev): -56.1303 -56.1303 -40.1409 -40.1408 -28.7782 -28.7735 -25.6270 -25.6223 -25.6189 -25.6160 -17.6813 -17.6742 -15.5888 -15.5839 -15.5704 -15.5699 4.7986 4.8123 9.8298 9.8469 10.3955 10.4204 10.9429 10.9494 12.3396 12.3408 12.7311 12.8070 12.8679 12.8876 14.0381 14.1018 14.1316 14.1772 16.2334 16.2660 17.1275 17.1482 17.4587 17.4859 18.5190 18.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4699 PWs) bands (ev): -56.1302 -56.1302 -40.1411 -40.1411 -28.7761 -28.7761 -25.6221 -25.6221 -25.6209 -25.6209 -17.6773 -17.6773 -15.5894 -15.5894 -15.5675 -15.5675 5.0447 5.0447 9.4872 9.4872 10.4818 10.4818 10.5828 10.6058 12.3742 12.3742 12.4235 12.4723 12.7064 12.7064 14.6371 14.6371 14.6699 14.6865 16.6843 16.6843 16.7296 16.7509 16.7822 16.7822 18.5686 18.5686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4711 PWs) bands (ev): -56.1302 -56.1302 -40.1412 -40.1410 -28.7785 -28.7738 -25.6270 -25.6238 -25.6199 -25.6156 -17.6811 -17.6739 -15.5905 -15.5853 -15.5701 -15.5693 4.9410 4.9552 9.6300 9.6435 10.5436 10.5832 10.8792 10.8855 12.4347 12.4416 12.5118 12.5599 12.8161 12.8560 14.1199 14.1290 14.3991 14.4229 16.4100 16.4194 16.5661 16.6286 17.2267 17.2331 18.4738 18.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4707 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7787 -28.7740 -25.6278 -25.6260 -25.6204 -25.6147 -17.6811 -17.6740 -15.5913 -15.5843 -15.5734 -15.5707 4.9327 4.9456 9.5841 9.5842 11.1044 11.1927 11.4388 11.4548 12.3238 12.4284 12.7369 12.7376 12.9873 13.0010 13.5460 13.5517 13.9196 13.9398 15.8495 15.8539 16.5586 16.5999 17.3091 17.3133 17.5655 17.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4712 PWs) bands (ev): -56.1300 -56.1300 -40.1416 -40.1416 -28.7767 -28.7767 -25.6272 -25.6272 -25.6188 -25.6188 -17.6775 -17.6775 -15.5905 -15.5905 -15.5715 -15.5715 5.0025 5.0025 9.7250 9.7250 11.6351 11.6351 11.8292 11.8292 11.8842 11.8842 12.7014 12.7014 13.2192 13.2192 13.5553 13.5553 13.7352 13.7352 15.2465 15.2465 16.4951 16.4951 17.0550 17.0550 17.2377 17.2377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4706 PWs) bands (ev): -56.1299 -56.1299 -40.1418 -40.1416 -28.7797 -28.7738 -25.6302 -25.6280 -25.6211 -25.6139 -17.6817 -17.6728 -15.5947 -15.5856 -15.5741 -15.5703 5.0687 5.0845 9.9163 9.9372 11.1619 11.3208 11.4837 11.5441 12.2573 12.3628 12.5135 12.5207 13.1981 13.2813 13.4688 13.4694 13.7215 13.7672 15.6783 15.6846 16.3534 16.3923 16.8001 16.9242 17.0630 17.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4703 PWs) bands (ev): -56.1300 -56.1300 -40.1417 -40.1415 -28.7808 -28.7724 -25.6324 -25.6270 -25.6201 -25.6120 -17.6834 -17.6707 -15.5946 -15.5818 -15.5751 -15.5700 5.1173 5.1430 9.9617 9.9755 10.4972 10.6032 10.9527 10.9862 12.4554 12.5384 12.8661 12.9255 12.9577 12.9608 13.5734 13.6072 13.9810 13.9933 16.0221 16.1072 16.6075 16.6212 16.8044 16.8344 17.4615 17.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4696 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7792 -28.7733 -25.6291 -25.6241 -25.6197 -25.6153 -17.6815 -17.6727 -15.5925 -15.5863 -15.5694 -15.5686 5.1203 5.1402 9.5649 9.5996 10.4831 10.4897 10.6049 10.6177 12.4560 12.5033 12.5812 12.6078 12.7115 12.7295 14.3929 14.4386 14.4531 14.4533 16.1732 16.2464 16.6771 16.6858 16.8153 16.8158 18.6177 18.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4715 PWs) bands (ev): -56.1305 -56.1305 -40.1404 -40.1403 -28.7765 -28.7744 -25.6224 -25.6215 -25.6190 -25.6165 -17.6802 -17.6770 -15.5839 -15.5813 -15.5723 -15.5717 4.4476 4.4526 9.8321 9.8340 11.0116 11.0587 11.1745 11.2086 12.3681 12.3972 12.4462 12.5287 13.1373 13.1628 13.8778 13.9121 13.9338 13.9978 16.5360 16.5500 16.9638 16.9941 17.6364 17.6389 18.4707 18.5338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4727 PWs) bands (ev): -56.1306 -56.1306 -40.1401 -40.1401 -28.7763 -28.7742 -25.6221 -25.6196 -25.6180 -25.6171 -17.6805 -17.6773 -15.5821 -15.5801 -15.5722 -15.5721 4.2931 4.2980 10.2843 10.3054 10.5051 10.5345 11.3096 11.3121 12.1919 12.2695 12.5873 12.6805 13.2227 13.2249 13.7468 13.8320 14.1212 14.1592 16.6934 16.7055 17.1357 17.1673 17.7634 17.7847 18.4063 18.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4708 PWs) bands (ev): -56.1303 -56.1303 -40.1410 -40.1409 -28.7786 -28.7734 -25.6275 -25.6237 -25.6197 -25.6145 -17.6817 -17.6739 -15.5891 -15.5826 -15.5721 -15.5714 4.7997 4.8140 9.6378 9.6441 10.7812 10.8725 11.1842 11.2637 12.3512 12.3842 12.6902 12.7389 13.1025 13.1284 13.6746 13.7365 13.8913 13.9551 16.0860 16.1098 16.8897 16.9442 17.7324 17.7478 18.0421 18.0567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4694 PWs) bands (ev): -56.1301 -56.1301 -40.1416 -40.1413 -28.7805 -28.7724 -25.6315 -25.6263 -25.6200 -25.6122 -17.6833 -17.6710 -15.5935 -15.5827 -15.5722 -15.5712 5.0868 5.1118 9.8240 9.8323 10.4670 10.5739 10.8652 10.9441 12.4648 12.5513 12.6888 12.7622 12.9499 12.9881 13.7253 13.7470 14.1761 14.2371 15.9218 15.9988 16.6073 16.6699 17.0443 17.0684 17.7257 17.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4711 PWs) bands (ev): -56.1302 -56.1302 -40.1412 -40.1410 -28.7785 -28.7738 -25.6270 -25.6238 -25.6199 -25.6156 -17.6811 -17.6739 -15.5905 -15.5853 -15.5701 -15.5693 4.9410 4.9552 9.6300 9.6435 10.5436 10.5832 10.8792 10.8855 12.4347 12.4416 12.5118 12.5599 12.8161 12.8560 14.1199 14.1290 14.3991 14.4229 16.4100 16.4194 16.5661 16.6286 17.2267 17.2331 18.4738 18.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4705 PWs) bands (ev): -56.1303 -56.1303 -40.1409 -40.1408 -28.7782 -28.7735 -25.6270 -25.6223 -25.6189 -25.6160 -17.6813 -17.6742 -15.5888 -15.5839 -15.5704 -15.5699 4.7986 4.8123 9.8298 9.8469 10.3955 10.4204 10.9429 10.9494 12.3396 12.3408 12.7311 12.8070 12.8679 12.8876 14.0381 14.1018 14.1316 14.1772 16.2334 16.2660 17.1275 17.1482 17.4587 17.4859 18.5190 18.5394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4708 PWs) bands (ev): -56.1303 -56.1303 -40.1410 -40.1409 -28.7786 -28.7734 -25.6275 -25.6237 -25.6197 -25.6145 -17.6817 -17.6739 -15.5891 -15.5826 -15.5721 -15.5714 4.7997 4.8140 9.6378 9.6441 10.7812 10.8725 11.1842 11.2637 12.3512 12.3842 12.6902 12.7389 13.1025 13.1284 13.6746 13.7365 13.8913 13.9551 16.0860 16.1098 16.8897 16.9442 17.7324 17.7478 18.0421 18.0567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4707 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7787 -28.7740 -25.6278 -25.6260 -25.6204 -25.6147 -17.6811 -17.6740 -15.5913 -15.5843 -15.5734 -15.5707 4.9327 4.9456 9.5841 9.5842 11.1044 11.1927 11.4388 11.4548 12.3238 12.4284 12.7369 12.7376 12.9873 13.0010 13.5460 13.5517 13.9196 13.9398 15.8495 15.8539 16.5586 16.5999 17.3091 17.3133 17.5655 17.6158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4697 PWs) bands (ev): -56.1300 -56.1300 -40.1417 -40.1415 -28.7804 -28.7729 -25.6305 -25.6285 -25.6210 -25.6122 -17.6829 -17.6715 -15.5946 -15.5828 -15.5743 -15.5714 5.0697 5.0904 9.8541 9.8765 10.8856 11.0395 11.3952 11.4939 12.4501 12.4896 12.5609 12.6019 12.9236 13.0010 13.3863 13.4255 14.0709 14.1286 15.7492 15.7789 16.4252 16.4898 16.9163 16.9928 17.0736 17.1463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4707 PWs) bands (ev): -56.1300 -56.1300 -40.1418 -40.1415 -28.7816 -28.7719 -25.6330 -25.6289 -25.6206 -25.6103 -17.6843 -17.6697 -15.5956 -15.5783 -15.5769 -15.5723 5.1303 5.1581 10.0656 10.1484 10.5097 10.7015 11.1353 11.1878 12.3285 12.3971 12.9176 12.9456 12.9974 13.0649 13.1148 13.1434 14.1798 14.2774 15.9719 16.0789 16.5948 16.6116 16.7079 16.7968 16.8399 16.9509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4694 PWs) bands (ev): -56.1301 -56.1301 -40.1416 -40.1413 -28.7805 -28.7724 -25.6315 -25.6263 -25.6200 -25.6122 -17.6833 -17.6710 -15.5935 -15.5827 -15.5722 -15.5712 5.0868 5.1118 9.8240 9.8323 10.4670 10.5739 10.8652 10.9441 12.4648 12.5513 12.6888 12.7622 12.9499 12.9881 13.7253 13.7470 14.1761 14.2371 15.9218 15.9988 16.6073 16.6699 17.0443 17.0684 17.7257 17.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4696 PWs) bands (ev): -56.1301 -56.1301 -40.1414 -40.1412 -28.7792 -28.7733 -25.6291 -25.6241 -25.6197 -25.6153 -17.6815 -17.6727 -15.5925 -15.5863 -15.5694 -15.5686 5.1203 5.1402 9.5649 9.5996 10.4831 10.4897 10.6049 10.6177 12.4560 12.5033 12.5812 12.6078 12.7115 12.7295 14.3929 14.4386 14.4531 14.4533 16.1732 16.2464 16.6771 16.6858 16.8153 16.8158 18.6177 18.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4694 PWs) bands (ev): -56.1301 -56.1301 -40.1416 -40.1413 -28.7805 -28.7724 -25.6315 -25.6263 -25.6200 -25.6122 -17.6833 -17.6710 -15.5935 -15.5827 -15.5722 -15.5712 5.0868 5.1118 9.8240 9.8323 10.4670 10.5739 10.8652 10.9441 12.4648 12.5513 12.6888 12.7622 12.9499 12.9881 13.7253 13.7470 14.1761 14.2371 15.9218 15.9988 16.6073 16.6699 17.0443 17.0684 17.7257 17.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4697 PWs) bands (ev): -56.1300 -56.1300 -40.1417 -40.1415 -28.7804 -28.7729 -25.6305 -25.6285 -25.6210 -25.6122 -17.6829 -17.6715 -15.5946 -15.5828 -15.5743 -15.5714 5.0697 5.0904 9.8541 9.8765 10.8856 11.0395 11.3952 11.4939 12.4501 12.4896 12.5609 12.6019 12.9236 13.0010 13.3863 13.4255 14.0709 14.1286 15.7492 15.7789 16.4252 16.4898 16.9163 16.9928 17.0736 17.1463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4706 PWs) bands (ev): -56.1299 -56.1299 -40.1418 -40.1416 -28.7797 -28.7738 -25.6302 -25.6280 -25.6211 -25.6139 -17.6817 -17.6728 -15.5947 -15.5856 -15.5741 -15.5703 5.0687 5.0845 9.9163 9.9372 11.1619 11.3208 11.4837 11.5441 12.2573 12.3628 12.5135 12.5207 13.1981 13.2813 13.4688 13.4694 13.7215 13.7672 15.6783 15.6846 16.3534 16.3923 16.8001 16.9242 17.0630 17.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4703 PWs) bands (ev): -56.1300 -56.1300 -40.1417 -40.1415 -28.7808 -28.7724 -25.6324 -25.6270 -25.6201 -25.6120 -17.6834 -17.6707 -15.5946 -15.5818 -15.5751 -15.5700 5.1173 5.1430 9.9617 9.9755 10.4972 10.6032 10.9527 10.9862 12.4554 12.5384 12.8661 12.9255 12.9577 12.9608 13.5734 13.6072 13.9810 13.9933 16.0221 16.1072 16.6075 16.6212 16.8044 16.8344 17.4615 17.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4694 PWs) bands (ev): -56.1301 -56.1301 -40.1416 -40.1413 -28.7805 -28.7724 -25.6315 -25.6263 -25.6200 -25.6122 -17.6833 -17.6710 -15.5935 -15.5827 -15.5722 -15.5712 5.0868 5.1118 9.8240 9.8323 10.4670 10.5739 10.8652 10.9441 12.4648 12.5513 12.6888 12.7622 12.9499 12.9881 13.7253 13.7470 14.1761 14.2371 15.9218 15.9988 16.6073 16.6699 17.0443 17.0684 17.7257 17.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4710 PWs) bands (ev): -56.1301 -56.1301 -40.1415 -40.1413 -28.7806 -28.7722 -25.6324 -25.6255 -25.6192 -25.6125 -17.6836 -17.6707 -15.5930 -15.5818 -15.5737 -15.5702 5.0663 5.0932 9.9028 9.9416 10.5136 10.5168 10.6234 10.6311 12.4010 12.4764 12.9781 13.0058 13.0512 13.0986 13.7855 13.8315 13.8669 13.9340 15.6600 15.7773 17.1981 17.2140 17.2292 17.2504 17.4892 17.5973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4707 PWs) bands (ev): -56.1300 -56.1300 -40.1418 -40.1415 -28.7816 -28.7719 -25.6330 -25.6289 -25.6206 -25.6103 -17.6843 -17.6697 -15.5956 -15.5783 -15.5769 -15.5723 5.1303 5.1581 10.0656 10.1484 10.5097 10.7015 11.1353 11.1878 12.3285 12.3971 12.9176 12.9456 12.9974 13.0649 13.1148 13.1434 14.1798 14.2774 15.9719 16.0789 16.5948 16.6116 16.7079 16.7968 16.8399 16.9509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9702 ev ! total energy = -326.38991493 Ry Harris-Foulkes estimate = -326.38991493 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.91304912 Ry hartree contribution = 76.78801994 Ry xc contribution = -51.21905784 Ry ewald contribution = -230.04582791 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NbSbRu.save init_run : 4.74s CPU 2.48s WALL ( 1 calls) electrons : 111.36s CPU 57.77s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 2.05s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 94.98s CPU 49.22s WALL ( 9 calls) sum_band : 14.53s CPU 7.55s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 1.93s CPU 1.01s WALL ( 10 calls) mix_rho : 0.06s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 836 calls) cegterg : 91.63s CPU 47.52s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.71s CPU 1.39s WALL ( 396 calls) addusdens : 0.58s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 62.94s CPU 32.85s WALL ( 1713 calls) s_psi : 2.37s CPU 1.19s WALL ( 1713 calls) g_psi : 0.09s CPU 0.05s WALL ( 1273 calls) cdiaghg : 22.46s CPU 11.48s WALL ( 1669 calls) cegterg:over : 2.56s CPU 1.29s WALL ( 1273 calls) cegterg:upda : 2.17s CPU 1.12s WALL ( 1273 calls) cegterg:last : 0.67s CPU 0.35s WALL ( 396 calls) cdiaghg:chol : 1.26s CPU 0.63s WALL ( 1669 calls) cdiaghg:inve : 0.56s CPU 0.29s WALL ( 1669 calls) cdiaghg:para : 1.07s CPU 0.61s WALL ( 3338 calls) Called by h_psi: h_psi:vloc : 56.37s CPU 29.47s WALL ( 1713 calls) h_psi:vnl : 6.48s CPU 3.32s WALL ( 1713 calls) add_vuspsi : 3.77s CPU 1.95s WALL ( 1713 calls) General routines calbec : 3.47s CPU 1.76s WALL ( 2109 calls) fft : 0.24s CPU 0.12s WALL ( 186 calls) fftw : 62.45s CPU 32.62s WALL ( 221556 calls) Parallel routines fft_scatter : 24.83s CPU 12.82s WALL ( 221742 calls) PWSCF : 2m 0.12s CPU 1m 7.98s WALL This run was terminated on: 4:25:52 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=