Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:41 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 11 951 951 146 Max 39 39 12 956 956 149 Sum 1393 1393 409 34327 34327 5329 bravais-lattice index = 14 lattice parameter (alat) = 7.9332 a.u. unit-cell volume = 353.0512 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.933245 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 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: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 250, 44) NL pseudopotentials 0.19 Mb ( 125, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 952) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 250, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.88672, renormalised to 36.00000 Starting wfc are 36 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 6.0 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 16.1 secs total energy = -378.26602877 Ry Harris-Foulkes estimate = -378.87769983 Ry estimated scf accuracy < 0.71344023 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 5.1 total cpu time spent up to now is 26.0 secs total energy = -376.24296979 Ry Harris-Foulkes estimate = -383.87872719 Ry estimated scf accuracy < 62.93799165 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.9 total cpu time spent up to now is 34.2 secs total energy = -378.80910232 Ry Harris-Foulkes estimate = -378.82598430 Ry estimated scf accuracy < 0.07032781 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.5 total cpu time spent up to now is 40.0 secs total energy = -378.81159594 Ry Harris-Foulkes estimate = -378.81885743 Ry estimated scf accuracy < 0.04454156 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.5 total cpu time spent up to now is 44.9 secs total energy = -378.81463143 Ry Harris-Foulkes estimate = -378.81535832 Ry estimated scf accuracy < 0.00164097 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 3.8 total cpu time spent up to now is 52.0 secs total energy = -378.81513261 Ry Harris-Foulkes estimate = -378.81530007 Ry estimated scf accuracy < 0.00073546 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 1.5 total cpu time spent up to now is 56.8 secs total energy = -378.81516697 Ry Harris-Foulkes estimate = -378.81518419 Ry estimated scf accuracy < 0.00006161 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.6 total cpu time spent up to now is 63.7 secs total energy = -378.81518243 Ry Harris-Foulkes estimate = -378.81518954 Ry estimated scf accuracy < 0.00002109 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 2.3 total cpu time spent up to now is 69.2 secs total energy = -378.81518485 Ry Harris-Foulkes estimate = -378.81518506 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.4 total cpu time spent up to now is 77.3 secs total energy = -378.81518514 Ry Harris-Foulkes estimate = -378.81518518 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -378.81518515 Ry Harris-Foulkes estimate = -378.81518515 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 3.8 total cpu time spent up to now is 89.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -43.9904 -43.9904 -20.7700 -20.7700 -20.1223 -20.1223 -20.1223 -20.1223 -8.7590 -8.7590 -8.7590 -8.7590 -7.7456 -7.7456 -7.7251 -7.7251 -7.7251 -7.7251 3.0560 3.0560 10.5257 10.5257 10.5421 10.5421 10.5421 10.5421 10.7082 10.7082 10.7082 10.7082 11.3599 11.3599 11.4719 11.4719 11.4719 11.4719 14.2190 14.2190 14.2190 14.2190 16.5265 16.5265 18.6351 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4294 PWs) bands (ev): -43.9902 -43.9902 -20.7707 -20.7707 -20.1239 -20.1239 -20.1224 -20.1223 -8.7625 -8.7603 -8.7603 -8.7551 -7.7472 -7.7472 -7.7281 -7.7254 -7.7254 -7.7199 3.3132 3.3132 10.2292 10.2292 10.2763 10.3600 10.3662 10.3662 10.7788 10.8802 10.8802 10.9182 11.0240 11.0240 11.5979 11.5979 11.6792 11.7222 14.0970 14.1022 14.1022 14.1109 16.7097 16.7097 17.8299 17.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -43.9898 -43.9898 -20.7723 -20.7723 -20.1275 -20.1275 -20.1225 -20.1224 -8.7634 -8.7634 -8.7630 -8.7538 -7.7503 -7.7503 -7.7268 -7.7264 -7.7264 -7.7165 4.0263 4.0263 9.1972 9.1972 10.0504 10.0504 10.0864 10.1434 10.8028 10.8028 10.8202 10.9189 10.9521 10.9521 12.1391 12.1391 12.2280 12.2514 13.9212 13.9262 13.9262 13.9432 15.2890 15.2890 17.2500 17.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4257 PWs) bands (ev): -43.9894 -43.9894 -20.7736 -20.7736 -20.1303 -20.1303 -20.1226 -20.1226 -8.7659 -8.7659 -8.7601 -8.7560 -7.7525 -7.7525 -7.7276 -7.7276 -7.7220 -7.7174 4.9009 4.9009 7.9746 7.9746 9.9572 9.9572 10.0165 10.0383 10.8129 10.8238 10.8238 10.8497 10.9386 10.9386 12.5861 12.5861 12.6473 12.6526 13.9761 13.9761 13.9900 14.0037 14.1534 14.1534 16.2926 16.2926 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 0.9997 0.9997 0.9781 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4294 PWs) bands (ev): -43.9902 -43.9902 -20.7707 -20.7707 -20.1239 -20.1239 -20.1224 -20.1223 -8.7625 -8.7603 -8.7603 -8.7551 -7.7472 -7.7472 -7.7281 -7.7254 -7.7254 -7.7199 3.3132 3.3132 10.2292 10.2292 10.2763 10.3600 10.3662 10.3662 10.7788 10.8802 10.8802 10.9182 11.0240 11.0240 11.5979 11.5979 11.6792 11.7222 14.0970 14.1022 14.1022 14.1109 16.7097 16.7097 17.8299 17.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4268 PWs) bands (ev): -43.9901 -43.9901 -20.7709 -20.7709 -20.1242 -20.1242 -20.1226 -20.1226 -8.7630 -8.7630 -8.7566 -8.7566 -7.7479 -7.7479 -7.7275 -7.7275 -7.7215 -7.7215 3.3980 3.3980 9.7850 9.7850 10.6263 10.6263 10.6656 10.6656 10.7504 10.7504 10.9090 10.9090 11.2994 11.2994 11.3946 11.3946 11.4489 11.4489 13.9098 13.9098 14.1581 14.1581 17.0001 17.0001 17.4427 17.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4252 PWs) bands (ev): -43.9898 -43.9898 -20.7722 -20.7722 -20.1268 -20.1268 -20.1230 -20.1229 -8.7648 -8.7647 -8.7604 -8.7540 -7.7511 -7.7502 -7.7286 -7.7268 -7.7235 -7.7175 3.9568 3.9574 9.2485 9.2552 10.3601 10.3647 10.4433 10.4823 10.7617 10.7999 10.8692 10.9187 10.9567 11.0346 11.6858 11.6998 11.9957 12.0360 13.5628 13.5658 14.0563 14.0610 15.6604 15.6964 16.5627 16.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4282 PWs) bands (ev): -43.9894 -43.9894 -20.7736 -20.7736 -20.1297 -20.1295 -20.1235 -20.1234 -8.7671 -8.7664 -8.7610 -8.7545 -7.7530 -7.7528 -7.7304 -7.7276 -7.7212 -7.7166 4.7965 4.8000 8.4167 8.4199 9.8937 9.9038 10.2191 10.2249 10.7823 10.8222 10.8691 10.8729 10.9349 11.0031 12.3098 12.3144 12.4305 12.4453 13.4266 13.4374 14.0174 14.0195 14.2879 14.2922 15.8373 15.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4277 PWs) bands (ev): -43.9893 -43.9893 -20.7741 -20.7740 -20.1305 -20.1302 -20.1236 -20.1236 -8.7690 -8.7667 -8.7578 -8.7570 -7.7539 -7.7528 -7.7309 -7.7284 -7.7195 -7.7172 5.1857 5.1924 7.9838 7.9955 9.8684 9.8840 10.0311 10.0491 10.8057 10.8446 10.8725 10.8774 10.9542 10.9748 12.2732 12.2741 12.7233 12.7309 13.6370 13.6604 13.8192 13.8244 14.0579 14.0749 15.4993 15.5105 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 0.1435 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4257 PWs) bands (ev): -43.9895 -43.9895 -20.7732 -20.7732 -20.1288 -20.1285 -20.1234 -20.1233 -8.7666 -8.7656 -8.7611 -8.7538 -7.7522 -7.7517 -7.7293 -7.7281 -7.7233 -7.7153 4.5095 4.5122 8.7512 8.7590 9.9245 9.9539 10.1761 10.1885 10.7860 10.8502 10.8605 10.8967 10.9781 10.9797 11.8132 11.8206 12.6847 12.6964 13.5657 13.5841 14.0485 14.0528 14.5530 14.5974 15.7612 15.7669 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 0.7405 0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4281 PWs) bands (ev): -43.9899 -43.9899 -20.7717 -20.7717 -20.1259 -20.1258 -20.1228 -20.1227 -8.7641 -8.7621 -8.7619 -8.7536 -7.7500 -7.7486 -7.7286 -7.7264 -7.7251 -7.7171 3.7227 3.7232 9.6404 9.6461 10.0060 10.0424 10.6152 10.6965 10.7613 10.8407 10.8512 10.9398 10.9815 10.9934 11.3785 11.4061 12.1567 12.1790 13.8175 13.8316 14.0633 14.0769 16.2034 16.2895 16.4172 16.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -43.9898 -43.9898 -20.7723 -20.7723 -20.1275 -20.1275 -20.1225 -20.1224 -8.7634 -8.7634 -8.7630 -8.7538 -7.7503 -7.7503 -7.7268 -7.7264 -7.7264 -7.7165 4.0263 4.0263 9.1972 9.1972 10.0504 10.0504 10.0864 10.1434 10.8028 10.8028 10.8202 10.9189 10.9521 10.9521 12.1391 12.1391 12.2280 12.2514 13.9212 13.9262 13.9262 13.9432 15.2890 15.2890 17.2500 17.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4252 PWs) bands (ev): -43.9898 -43.9898 -20.7722 -20.7722 -20.1268 -20.1268 -20.1230 -20.1229 -8.7648 -8.7647 -8.7604 -8.7540 -7.7511 -7.7502 -7.7286 -7.7268 -7.7235 -7.7175 3.9568 3.9574 9.2485 9.2552 10.3601 10.3647 10.4433 10.4823 10.7617 10.7999 10.8692 10.9187 10.9567 11.0346 11.6858 11.6998 11.9957 12.0360 13.5628 13.5658 14.0563 14.0610 15.6604 15.6964 16.5627 16.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4248 PWs) bands (ev): -43.9895 -43.9895 -20.7731 -20.7731 -20.1283 -20.1283 -20.1234 -20.1234 -8.7667 -8.7667 -8.7574 -8.7574 -7.7532 -7.7532 -7.7272 -7.7272 -7.7205 -7.7205 4.3275 4.3275 8.8894 8.8894 10.6409 10.6409 10.8337 10.8337 10.8975 10.8975 10.9748 10.9748 11.2920 11.2920 11.4425 11.4425 11.4992 11.4992 12.8967 12.8967 14.0056 14.0056 15.6051 15.6051 15.6733 15.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4246 PWs) bands (ev): -43.9893 -43.9892 -20.7742 -20.7741 -20.1301 -20.1300 -20.1242 -20.1240 -8.7683 -8.7673 -8.7619 -8.7555 -7.7554 -7.7548 -7.7313 -7.7267 -7.7195 -7.7189 4.9864 4.9903 8.6218 8.6273 10.2194 10.2316 10.6485 10.6574 10.8336 10.8446 10.9212 10.9290 11.0244 11.0376 11.8882 11.8941 11.9671 11.9770 12.4944 12.4975 13.9326 13.9355 14.3947 14.3990 14.9666 14.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4260 PWs) bands (ev): -43.9891 -43.9891 -20.7747 -20.7746 -20.1305 -20.1302 -20.1251 -20.1251 -8.7707 -8.7686 -8.7595 -8.7559 -7.7564 -7.7538 -7.7345 -7.7280 -7.7193 -7.7162 5.4584 5.4701 8.5962 8.6083 9.5345 9.5360 10.2887 10.3191 10.7609 10.7716 10.9354 10.9439 11.0235 11.0683 11.6136 11.6628 12.5703 12.5793 12.8404 12.8406 13.6930 13.7063 14.0242 14.0609 15.0144 15.0216 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4261 PWs) bands (ev): -43.9892 -43.9892 -20.7743 -20.7742 -20.1298 -20.1293 -20.1250 -20.1248 -8.7707 -8.7676 -8.7583 -8.7556 -7.7548 -7.7530 -7.7334 -7.7285 -7.7211 -7.7146 5.1785 5.1877 8.6002 8.6236 9.6799 9.6922 10.0280 10.0546 10.8047 10.8289 10.9724 10.9750 10.9845 11.1057 11.4538 11.5571 13.0013 13.0068 13.2773 13.2991 13.4486 13.4615 14.2031 14.2358 14.9049 14.9271 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4257 PWs) bands (ev): -43.9895 -43.9895 -20.7732 -20.7732 -20.1288 -20.1285 -20.1234 -20.1233 -8.7666 -8.7656 -8.7611 -8.7538 -7.7522 -7.7517 -7.7293 -7.7281 -7.7233 -7.7153 4.5095 4.5122 8.7512 8.7590 9.9245 9.9539 10.1761 10.1885 10.7860 10.8502 10.8605 10.8967 10.9781 10.9797 11.8132 11.8206 12.6847 12.6964 13.5657 13.5841 14.0485 14.0528 14.5530 14.5974 15.7612 15.7669 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 0.7405 0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev): -43.9894 -43.9894 -20.7736 -20.7736 -20.1303 -20.1303 -20.1226 -20.1226 -8.7659 -8.7659 -8.7601 -8.7560 -7.7525 -7.7525 -7.7276 -7.7276 -7.7220 -7.7174 4.9009 4.9009 7.9746 7.9746 9.9572 9.9572 10.0165 10.0383 10.8129 10.8238 10.8238 10.8497 10.9386 10.9386 12.5861 12.5861 12.6473 12.6526 13.9761 13.9761 13.9900 14.0037 14.1534 14.1534 16.2926 16.2926 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 0.9997 0.9997 0.9781 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4282 PWs) bands (ev): -43.9894 -43.9894 -20.7736 -20.7736 -20.1297 -20.1295 -20.1235 -20.1234 -8.7671 -8.7664 -8.7610 -8.7545 -7.7530 -7.7528 -7.7304 -7.7276 -7.7212 -7.7166 4.7965 4.8000 8.4167 8.4199 9.8937 9.9038 10.2191 10.2249 10.7823 10.8222 10.8691 10.8729 10.9349 11.0031 12.3098 12.3144 12.4305 12.4453 13.4266 13.4374 14.0174 14.0195 14.2879 14.2922 15.8373 15.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4246 PWs) bands (ev): -43.9893 -43.9892 -20.7742 -20.7741 -20.1301 -20.1300 -20.1242 -20.1240 -8.7683 -8.7673 -8.7619 -8.7555 -7.7554 -7.7548 -7.7313 -7.7267 -7.7195 -7.7189 4.9864 4.9903 8.6218 8.6273 10.2194 10.2316 10.6485 10.6574 10.8336 10.8446 10.9212 10.9290 11.0244 11.0376 11.8882 11.8941 11.9671 11.9770 12.4944 12.4975 13.9326 13.9355 14.3947 14.3990 14.9666 14.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4272 PWs) bands (ev): -43.9891 -43.9891 -20.7748 -20.7748 -20.1316 -20.1316 -20.1240 -20.1240 -8.7681 -8.7681 -8.7604 -8.7604 -7.7570 -7.7570 -7.7284 -7.7284 -7.7200 -7.7200 5.3580 5.3580 8.5536 8.5536 10.4651 10.4651 10.8263 10.8263 10.8628 10.8628 10.9293 10.9293 11.1222 11.1222 11.6609 11.6609 11.9033 11.9033 11.9640 11.9640 13.8635 13.8635 14.2929 14.2929 14.3003 14.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4252 PWs) bands (ev): -43.9890 -43.9890 -20.7750 -20.7750 -20.1316 -20.1314 -20.1247 -20.1246 -8.7693 -8.7685 -8.7629 -8.7570 -7.7579 -7.7559 -7.7335 -7.7262 -7.7211 -7.7173 5.5687 5.5770 8.7174 8.7295 9.9711 10.0048 10.5334 10.5490 10.6998 10.7271 10.9260 10.9690 11.0046 11.0794 11.4594 11.4766 12.1963 12.1970 12.4057 12.4133 13.7450 13.7627 13.9861 14.0027 14.3209 14.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4260 PWs) bands (ev): -43.9891 -43.9891 -20.7747 -20.7746 -20.1305 -20.1302 -20.1251 -20.1251 -8.7707 -8.7686 -8.7595 -8.7559 -7.7564 -7.7538 -7.7345 -7.7280 -7.7193 -7.7162 5.4584 5.4701 8.5962 8.6083 9.5345 9.5360 10.2887 10.3191 10.7609 10.7716 10.9354 10.9439 11.0235 11.0683 11.6136 11.6628 12.5703 12.5793 12.8404 12.8406 13.6930 13.7063 14.0242 14.0609 15.0144 15.0216 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4277 PWs) bands (ev): -43.9893 -43.9893 -20.7741 -20.7740 -20.1305 -20.1302 -20.1236 -20.1236 -8.7690 -8.7667 -8.7578 -8.7570 -7.7539 -7.7528 -7.7309 -7.7284 -7.7195 -7.7172 5.1857 5.1924 7.9838 7.9955 9.8684 9.8840 10.0311 10.0491 10.8057 10.8446 10.8725 10.8774 10.9542 10.9748 12.2732 12.2741 12.7233 12.7309 13.6370 13.6604 13.8192 13.8244 14.0579 14.0749 15.4993 15.5105 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 0.1435 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4252 PWs) bands (ev): -43.9898 -43.9898 -20.7722 -20.7722 -20.1268 -20.1268 -20.1230 -20.1229 -8.7648 -8.7647 -8.7604 -8.7540 -7.7511 -7.7502 -7.7286 -7.7268 -7.7235 -7.7175 3.9568 3.9574 9.2485 9.2552 10.3601 10.3647 10.4433 10.4823 10.7617 10.7999 10.8692 10.9187 10.9567 11.0346 11.6858 11.6998 11.9957 12.0360 13.5628 13.5658 14.0563 14.0610 15.6604 15.6964 16.5627 16.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4281 PWs) bands (ev): -43.9899 -43.9899 -20.7717 -20.7717 -20.1259 -20.1258 -20.1228 -20.1227 -8.7641 -8.7621 -8.7619 -8.7536 -7.7500 -7.7486 -7.7286 -7.7264 -7.7251 -7.7171 3.7227 3.7232 9.6404 9.6461 10.0060 10.0424 10.6152 10.6965 10.7613 10.8407 10.8512 10.9398 10.9815 10.9934 11.3785 11.4061 12.1567 12.1790 13.8175 13.8316 14.0633 14.0769 16.2034 16.2895 16.4172 16.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4247 PWs) bands (ev): -43.9895 -43.9894 -20.7735 -20.7734 -20.1288 -20.1286 -20.1240 -20.1238 -8.7676 -8.7658 -8.7617 -8.7538 -7.7531 -7.7528 -7.7309 -7.7272 -7.7220 -7.7162 4.5837 4.5868 8.8156 8.8209 10.1189 10.1412 10.3733 10.3927 10.8285 10.8677 10.8931 10.9599 11.0497 11.0732 11.4840 11.5001 12.4933 12.5297 13.0783 13.1048 14.0184 14.0249 14.6350 14.6806 15.3642 15.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4271 PWs) bands (ev): -43.9892 -43.9892 -20.7744 -20.7744 -20.1301 -20.1297 -20.1250 -20.1247 -8.7705 -8.7674 -8.7605 -8.7546 -7.7553 -7.7534 -7.7341 -7.7277 -7.7199 -7.7158 5.2717 5.2812 8.4716 8.4844 9.7097 9.7659 10.1425 10.2119 10.8011 10.8284 10.8986 10.9546 11.0022 11.0705 11.7991 11.8287 12.3705 12.3998 13.1912 13.2251 13.7515 13.7907 14.0723 14.0852 14.9341 14.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4282 PWs) bands (ev): -43.9894 -43.9894 -20.7736 -20.7736 -20.1297 -20.1295 -20.1235 -20.1234 -8.7671 -8.7664 -8.7610 -8.7545 -7.7530 -7.7528 -7.7304 -7.7276 -7.7212 -7.7166 4.7965 4.8000 8.4167 8.4199 9.8937 9.9038 10.2191 10.2249 10.7823 10.8222 10.8691 10.8729 10.9349 11.0031 12.3098 12.3144 12.4305 12.4453 13.4266 13.4374 14.0174 14.0195 14.2879 14.2922 15.8373 15.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4257 PWs) bands (ev): -43.9895 -43.9895 -20.7732 -20.7732 -20.1288 -20.1285 -20.1234 -20.1233 -8.7666 -8.7656 -8.7611 -8.7538 -7.7522 -7.7517 -7.7293 -7.7281 -7.7233 -7.7153 4.5095 4.5122 8.7512 8.7590 9.9245 9.9539 10.1761 10.1885 10.7860 10.8502 10.8605 10.8967 10.9781 10.9797 11.8132 11.8206 12.6847 12.6964 13.5657 13.5841 14.0485 14.0528 14.5530 14.5974 15.7612 15.7669 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 0.7405 0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4247 PWs) bands (ev): -43.9895 -43.9894 -20.7735 -20.7734 -20.1288 -20.1286 -20.1240 -20.1238 -8.7676 -8.7658 -8.7617 -8.7538 -7.7531 -7.7528 -7.7309 -7.7272 -7.7220 -7.7162 4.5837 4.5868 8.8156 8.8209 10.1189 10.1412 10.3733 10.3927 10.8285 10.8677 10.8931 10.9599 11.0497 11.0732 11.4840 11.5001 12.4933 12.5297 13.0783 13.1048 14.0184 14.0249 14.6350 14.6806 15.3642 15.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4246 PWs) bands (ev): -43.9893 -43.9892 -20.7742 -20.7741 -20.1301 -20.1300 -20.1242 -20.1240 -8.7683 -8.7673 -8.7619 -8.7555 -7.7554 -7.7548 -7.7313 -7.7267 -7.7195 -7.7189 4.9864 4.9903 8.6218 8.6273 10.2194 10.2316 10.6485 10.6574 10.8336 10.8446 10.9212 10.9290 11.0244 11.0376 11.8882 11.8941 11.9671 11.9770 12.4944 12.4975 13.9326 13.9355 14.3947 14.3990 14.9666 14.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4252 PWs) bands (ev): -43.9891 -43.9890 -20.7748 -20.7748 -20.1308 -20.1306 -20.1252 -20.1249 -8.7705 -8.7667 -8.7641 -8.7549 -7.7571 -7.7549 -7.7349 -7.7255 -7.7215 -7.7162 5.4553 5.4650 8.7204 8.7325 9.9722 10.0162 10.3102 10.3644 10.8018 10.8296 10.9126 10.9657 11.1053 11.1128 11.5265 11.5655 11.7097 11.7199 12.8666 12.8897 13.7815 13.8220 14.1033 14.1157 14.3708 14.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4274 PWs) bands (ev): -43.9891 -43.9890 -20.7749 -20.7749 -20.1304 -20.1299 -20.1261 -20.1256 -8.7719 -8.7677 -8.7625 -8.7540 -7.7572 -7.7539 -7.7367 -7.7262 -7.7214 -7.7147 5.5833 5.5976 9.0905 9.1538 9.2605 9.3395 10.1381 10.1825 10.7211 10.7701 10.9384 10.9542 11.1062 11.1914 11.3261 11.4269 11.8817 11.8954 13.2207 13.2373 13.6391 13.6773 14.0260 14.0573 14.4871 14.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4271 PWs) bands (ev): -43.9892 -43.9892 -20.7744 -20.7744 -20.1301 -20.1297 -20.1250 -20.1247 -8.7705 -8.7674 -8.7605 -8.7546 -7.7553 -7.7534 -7.7341 -7.7277 -7.7199 -7.7158 5.2717 5.2812 8.4716 8.4844 9.7097 9.7659 10.1425 10.2119 10.8011 10.8284 10.8986 10.9546 11.0022 11.0705 11.7991 11.8287 12.3705 12.3998 13.1912 13.2251 13.7515 13.7907 14.0723 14.0852 14.9341 14.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4277 PWs) bands (ev): -43.9893 -43.9893 -20.7741 -20.7740 -20.1305 -20.1302 -20.1236 -20.1236 -8.7690 -8.7667 -8.7578 -8.7570 -7.7539 -7.7528 -7.7309 -7.7284 -7.7195 -7.7172 5.1857 5.1924 7.9838 7.9955 9.8684 9.8840 10.0311 10.0491 10.8057 10.8446 10.8725 10.8774 10.9542 10.9748 12.2732 12.2741 12.7233 12.7309 13.6370 13.6604 13.8192 13.8244 14.0579 14.0749 15.4993 15.5105 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 0.1435 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4271 PWs) bands (ev): -43.9892 -43.9892 -20.7744 -20.7744 -20.1301 -20.1297 -20.1250 -20.1247 -8.7705 -8.7674 -8.7605 -8.7546 -7.7553 -7.7534 -7.7341 -7.7277 -7.7199 -7.7158 5.2717 5.2812 8.4716 8.4844 9.7097 9.7659 10.1425 10.2119 10.8011 10.8284 10.8986 10.9546 11.0022 11.0705 11.7991 11.8287 12.3705 12.3998 13.1912 13.2251 13.7515 13.7907 14.0723 14.0852 14.9341 14.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4252 PWs) bands (ev): -43.9891 -43.9890 -20.7748 -20.7748 -20.1308 -20.1306 -20.1252 -20.1249 -8.7705 -8.7667 -8.7641 -8.7549 -7.7571 -7.7549 -7.7349 -7.7255 -7.7215 -7.7162 5.4553 5.4650 8.7204 8.7325 9.9722 10.0162 10.3102 10.3644 10.8018 10.8296 10.9126 10.9657 11.1053 11.1128 11.5265 11.5655 11.7097 11.7199 12.8666 12.8897 13.7815 13.8220 14.1033 14.1157 14.3708 14.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4252 PWs) bands (ev): -43.9890 -43.9890 -20.7750 -20.7750 -20.1316 -20.1314 -20.1247 -20.1246 -8.7693 -8.7685 -8.7629 -8.7570 -7.7579 -7.7559 -7.7335 -7.7262 -7.7211 -7.7173 5.5687 5.5770 8.7174 8.7295 9.9711 10.0048 10.5334 10.5490 10.6998 10.7271 10.9260 10.9690 11.0046 11.0794 11.4594 11.4766 12.1963 12.1970 12.4057 12.4133 13.7450 13.7627 13.9861 14.0027 14.3209 14.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4260 PWs) bands (ev): -43.9891 -43.9891 -20.7747 -20.7746 -20.1305 -20.1302 -20.1251 -20.1251 -8.7707 -8.7686 -8.7595 -8.7559 -7.7564 -7.7538 -7.7345 -7.7280 -7.7193 -7.7162 5.4584 5.4701 8.5962 8.6083 9.5345 9.5360 10.2887 10.3191 10.7609 10.7716 10.9354 10.9439 11.0235 11.0683 11.6136 11.6628 12.5703 12.5793 12.8404 12.8406 13.6930 13.7063 14.0242 14.0609 15.0144 15.0216 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4271 PWs) bands (ev): -43.9892 -43.9892 -20.7744 -20.7744 -20.1301 -20.1297 -20.1250 -20.1247 -8.7705 -8.7674 -8.7605 -8.7546 -7.7553 -7.7534 -7.7341 -7.7277 -7.7199 -7.7158 5.2717 5.2812 8.4716 8.4844 9.7097 9.7659 10.1425 10.2119 10.8011 10.8284 10.8986 10.9546 11.0022 11.0705 11.7991 11.8287 12.3705 12.3998 13.1912 13.2251 13.7515 13.7907 14.0723 14.0852 14.9341 14.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4261 PWs) bands (ev): -43.9892 -43.9892 -20.7743 -20.7742 -20.1298 -20.1293 -20.1250 -20.1248 -8.7707 -8.7676 -8.7583 -8.7556 -7.7548 -7.7530 -7.7334 -7.7285 -7.7211 -7.7146 5.1785 5.1877 8.6002 8.6236 9.6799 9.6922 10.0280 10.0546 10.8047 10.8289 10.9724 10.9750 10.9845 11.1057 11.4538 11.5571 13.0013 13.0068 13.2773 13.2991 13.4486 13.4615 14.2031 14.2358 14.9049 14.9271 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4274 PWs) bands (ev): -43.9891 -43.9890 -20.7749 -20.7749 -20.1304 -20.1299 -20.1261 -20.1256 -8.7719 -8.7677 -8.7625 -8.7540 -7.7572 -7.7539 -7.7367 -7.7262 -7.7214 -7.7147 5.5833 5.5976 9.0905 9.1538 9.2605 9.3395 10.1381 10.1825 10.7211 10.7701 10.9384 10.9542 11.1062 11.1914 11.3261 11.4269 11.8817 11.8954 13.2207 13.2373 13.6391 13.6773 14.0260 14.0573 14.4871 14.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6990 ev ! total energy = -378.81518515 Ry Harris-Foulkes estimate = -378.81518515 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -112.10961795 Ry hartree contribution = 85.84005726 Ry xc contribution = -104.36788974 Ry ewald contribution = -248.17759092 Ry smearing contrib. (-TS) = -0.00014381 Ry convergence has been achieved in 12 iterations Writing output data file TiNiSn.save init_run : 3.96s CPU 2.08s WALL ( 1 calls) electrons : 161.13s CPU 83.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 1.67s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 138.53s CPU 71.95s WALL ( 12 calls) sum_band : 20.03s CPU 10.50s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.08s CPU 0.04s WALL ( 13 calls) newd : 2.51s CPU 1.28s WALL ( 13 calls) mix_rho : 0.09s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.20s WALL ( 1100 calls) cegterg : 134.60s CPU 69.92s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.67s CPU 1.87s WALL ( 528 calls) addusdens : 0.71s CPU 0.39s WALL ( 12 calls) Called by *egterg: h_psi : 90.03s CPU 47.30s WALL ( 2363 calls) s_psi : 3.06s CPU 1.59s WALL ( 2363 calls) g_psi : 0.12s CPU 0.07s WALL ( 1791 calls) cdiaghg : 33.51s CPU 17.08s WALL ( 2319 calls) cegterg:over : 3.66s CPU 1.87s WALL ( 1791 calls) cegterg:upda : 2.98s CPU 1.52s WALL ( 1791 calls) cegterg:last : 1.18s CPU 0.63s WALL ( 577 calls) cdiaghg:chol : 1.84s CPU 0.94s WALL ( 2319 calls) cdiaghg:inve : 0.72s CPU 0.43s WALL ( 2319 calls) cdiaghg:para : 1.88s CPU 0.93s WALL ( 4638 calls) Called by h_psi: h_psi:vloc : 81.05s CPU 42.62s WALL ( 2363 calls) h_psi:vnl : 8.84s CPU 4.60s WALL ( 2363 calls) add_vuspsi : 5.22s CPU 2.72s WALL ( 2363 calls) General routines calbec : 4.57s CPU 2.39s WALL ( 2891 calls) fft : 0.27s CPU 0.15s WALL ( 243 calls) fftw : 90.41s CPU 47.59s WALL ( 315572 calls) Parallel routines fft_scatter : 35.38s CPU 18.61s WALL ( 315815 calls) PWSCF : 2m49.08s CPU 1m32.87s WALL This run was terminated on: 4:26:14 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=