Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:50 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 37 10 1977 1259 186 Max 51 38 11 1980 1288 191 Sum 3607 2689 745 142463 91737 13539 bravais-lattice index = 14 lattice parameter (alat) = 13.4212 a.u. unit-cell volume = 1709.4509 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 13.421175 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Re 15.00 186.20700 Re( 1.00) Te 6.00 127.60000 Te( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 142463 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 91737 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 324, 130) NL pseudopotentials 1.01 Mb ( 162, 408) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 1980) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 324, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 107.99774, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.3 secs total energy = -911.76941311 Ry Harris-Foulkes estimate = -912.10491192 Ry estimated scf accuracy < 0.49302751 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 3.9 total cpu time spent up to now is 36.6 secs total energy = -911.59324238 Ry Harris-Foulkes estimate = -912.34959794 Ry estimated scf accuracy < 2.15211927 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 3.6 total cpu time spent up to now is 46.9 secs total energy = -911.93715339 Ry Harris-Foulkes estimate = -912.02328302 Ry estimated scf accuracy < 0.26463106 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 54.9 secs total energy = -911.97928394 Ry Harris-Foulkes estimate = -911.99120519 Ry estimated scf accuracy < 0.02937580 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.4 total cpu time spent up to now is 63.5 secs total energy = -911.98503342 Ry Harris-Foulkes estimate = -911.98638812 Ry estimated scf accuracy < 0.00331126 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 2.6 total cpu time spent up to now is 72.1 secs total energy = -911.98568580 Ry Harris-Foulkes estimate = -911.98569830 Ry estimated scf accuracy < 0.00004204 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 4.3 total cpu time spent up to now is 83.2 secs total energy = -911.98569943 Ry Harris-Foulkes estimate = -911.98571476 Ry estimated scf accuracy < 0.00004066 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 2.8 total cpu time spent up to now is 91.9 secs total energy = -911.98570382 Ry Harris-Foulkes estimate = -911.98571617 Ry estimated scf accuracy < 0.00006073 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 1.9 total cpu time spent up to now is 99.3 secs total energy = -911.98570918 Ry Harris-Foulkes estimate = -911.98570951 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-10, avg # of iterations = 4.2 total cpu time spent up to now is 109.9 secs total energy = -911.98570966 Ry Harris-Foulkes estimate = -911.98570969 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 1.8 total cpu time spent up to now is 117.3 secs total energy = -911.98570967 Ry Harris-Foulkes estimate = -911.98570968 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 126.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -68.9065 -68.9065 -68.8714 -68.8714 -68.8713 -68.8713 -68.8713 -68.8713 -38.8608 -38.8608 -38.8598 -38.8598 -38.8598 -38.8598 -38.7672 -38.7672 -28.1730 -28.1730 -28.0887 -28.0887 -28.0887 -28.0887 -28.0358 -28.0358 -27.8894 -27.8894 -27.8894 -27.8894 -27.7415 -27.7415 -27.7415 -27.7415 -3.7665 -3.7665 -2.6440 -2.6440 -2.6122 -2.6122 -2.6122 -2.6122 -0.7036 -0.7036 0.5098 0.5098 0.5099 0.5099 0.5220 0.5220 3.9502 3.9502 3.9993 3.9993 4.0096 4.0096 4.0096 4.0096 5.8750 5.8750 5.8750 5.8750 5.9402 5.9402 6.4462 6.4462 6.4463 6.4463 6.5306 6.5306 6.8079 6.8079 6.8079 6.8079 6.9060 6.9060 7.1477 7.1477 7.1477 7.1477 8.0272 8.0272 8.4152 8.4152 8.4152 8.4152 8.6852 8.6852 8.6852 8.6852 8.6928 8.6928 8.9598 8.9598 9.4336 9.4336 9.4336 9.4336 9.8651 9.8651 9.8651 9.8651 10.0450 10.0450 11.7200 11.7200 12.1841 12.1841 12.1841 12.1841 12.5991 12.5991 12.5991 12.5991 12.6799 12.6799 12.7113 12.7113 13.1556 13.1556 13.1557 13.1557 13.8224 13.8224 13.9381 13.9381 13.9381 13.9381 14.1230 14.1230 14.1230 14.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6856 0.6856 0.6855 0.6855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8712 -68.8712 -68.8712 -68.8712 -38.8607 -38.8607 -38.8597 -38.8597 -38.8596 -38.8596 -38.7673 -38.7673 -28.1716 -28.1716 -28.0884 -28.0884 -28.0877 -28.0875 -28.0352 -28.0352 -27.8901 -27.8900 -27.8893 -27.8893 -27.7435 -27.7435 -27.7417 -27.7417 -3.6228 -3.6228 -2.7367 -2.7367 -2.6374 -2.6374 -2.6186 -2.6158 -0.7746 -0.7746 0.2810 0.2810 0.5023 0.5081 0.5156 0.5156 4.0948 4.0948 4.2600 4.2600 4.2650 4.2694 4.6640 4.6640 5.5247 5.5857 5.5857 5.6280 5.8020 5.8020 6.4263 6.4872 6.4872 6.5103 6.5423 6.5423 6.6401 6.7580 6.7580 6.8092 6.8516 6.8516 7.2907 7.3415 7.3415 7.4086 7.9576 7.9576 8.0578 8.1166 8.1911 8.1911 8.2967 8.2967 8.8312 8.8312 8.8555 8.9820 9.1303 9.1303 9.4220 9.4260 9.5297 9.5297 9.6489 9.6489 9.8696 9.9310 9.9718 9.9718 11.1493 11.1493 11.4733 11.4733 11.5825 11.6382 12.5199 12.5199 12.5328 12.6789 12.7079 12.7079 12.8472 12.8472 13.0173 13.0173 13.0305 13.2011 13.5922 13.5922 13.7473 13.7524 14.0997 14.0997 14.3754 14.3754 14.4039 14.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8712 -68.8712 -68.8712 -68.8712 -38.8606 -38.8606 -38.8597 -38.8597 -38.8595 -38.8595 -38.7674 -38.7674 -28.1704 -28.1704 -28.0883 -28.0883 -28.0866 -28.0866 -28.0348 -28.0348 -27.8908 -27.8908 -27.8893 -27.8893 -27.7455 -27.7455 -27.7420 -27.7420 -3.4056 -3.4056 -2.9208 -2.9208 -2.6454 -2.6454 -2.6222 -2.6222 -0.8635 -0.8635 0.1117 0.1117 0.5011 0.5011 0.5136 0.5136 4.3876 4.3876 4.6122 4.6122 4.6278 4.6278 5.3271 5.3271 5.3817 5.3817 5.4076 5.4076 5.5766 5.5766 6.1803 6.1803 6.3033 6.3033 6.4231 6.4231 6.5435 6.5435 6.6294 6.6294 6.7917 6.7917 7.4960 7.4960 7.5444 7.5444 8.0574 8.0574 8.0576 8.0576 8.1531 8.1531 8.2598 8.2598 8.8574 8.8574 9.0886 9.0886 9.1065 9.1065 9.3296 9.3296 9.4776 9.4776 9.6315 9.6315 9.9244 9.9244 10.0001 10.0001 10.5684 10.5684 10.8195 10.8195 10.9982 10.9982 12.5135 12.5135 12.5821 12.5821 12.7371 12.7371 12.9749 12.9749 13.0206 13.0206 13.2323 13.2323 13.5053 13.5053 13.5600 13.5600 13.9413 13.9413 14.0842 14.0842 14.1572 14.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8713 -68.8713 -68.8712 -68.8712 -38.8607 -38.8607 -38.8597 -38.8597 -38.8596 -38.8596 -38.7673 -38.7673 -28.1717 -28.1717 -28.0884 -28.0884 -28.0877 -28.0875 -28.0352 -28.0352 -27.8901 -27.8900 -27.8893 -27.8893 -27.7435 -27.7435 -27.7417 -27.7417 -3.6228 -3.6228 -2.7366 -2.7366 -2.6374 -2.6374 -2.6186 -2.6158 -0.7745 -0.7745 0.2809 0.2809 0.5023 0.5081 0.5156 0.5156 4.0947 4.0947 4.2600 4.2600 4.2650 4.2694 4.6640 4.6640 5.5247 5.5858 5.5858 5.6280 5.8020 5.8020 6.4263 6.4872 6.4872 6.5103 6.5423 6.5423 6.6401 6.7580 6.7580 6.8092 6.8515 6.8515 7.2907 7.3415 7.3415 7.4086 7.9576 7.9576 8.0578 8.1166 8.1911 8.1911 8.2967 8.2967 8.8312 8.8312 8.8555 8.9820 9.1303 9.1303 9.4220 9.4260 9.5297 9.5297 9.6489 9.6489 9.8695 9.9310 9.9718 9.9718 11.1493 11.1493 11.4733 11.4733 11.5825 11.6383 12.5199 12.5199 12.5328 12.6790 12.7078 12.7079 12.8472 12.8472 13.0173 13.0173 13.0305 13.2011 13.5922 13.5922 13.7473 13.7525 14.0998 14.0998 14.3754 14.3754 14.4039 14.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11450 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8712 -68.8712 -68.8712 -68.8712 -38.8606 -38.8606 -38.8597 -38.8597 -38.8595 -38.8595 -38.7673 -38.7673 -28.1712 -28.1712 -28.0879 -28.0879 -28.0877 -28.0877 -28.0351 -28.0351 -27.8899 -27.8899 -27.8896 -27.8896 -27.7432 -27.7432 -27.7427 -27.7427 -3.5750 -3.5750 -2.7565 -2.7565 -2.6450 -2.6450 -2.6249 -2.6249 -0.7791 -0.7791 0.2061 0.2061 0.4844 0.4844 0.4945 0.4945 4.1368 4.1368 4.4788 4.4788 4.4808 4.4808 4.5217 4.5217 5.3461 5.3461 5.9664 5.9664 6.0735 6.0735 6.1196 6.1196 6.2846 6.2846 6.5640 6.5640 6.7231 6.7231 6.8590 6.8590 6.8656 6.8656 7.2931 7.2931 7.4195 7.4195 7.8641 7.8641 8.1442 8.1442 8.3227 8.3227 8.3675 8.3675 8.4677 8.4677 9.0106 9.0106 9.0800 9.0800 9.3509 9.3509 9.4694 9.4694 9.5826 9.5826 9.8616 9.8616 10.0104 10.0104 10.8984 10.8984 11.3517 11.3518 11.6254 11.6254 12.5327 12.5327 12.5406 12.5406 12.6553 12.6553 12.7493 12.7493 13.0076 13.0076 13.0107 13.0107 13.3277 13.3277 13.8265 13.8265 13.9503 13.9503 14.2139 14.2139 14.5642 14.5642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11459 PWs) bands (ev): -68.9062 -68.9062 -68.8713 -68.8713 -68.8712 -68.8712 -68.8712 -68.8712 -38.8606 -38.8605 -38.8597 -38.8597 -38.8595 -38.8593 -38.7674 -38.7674 -28.1706 -28.1693 -28.0878 -28.0875 -28.0868 -28.0867 -28.0357 -28.0336 -27.8908 -27.8906 -27.8898 -27.8895 -27.7457 -27.7447 -27.7430 -27.7429 -3.3536 -3.3477 -2.9218 -2.9035 -2.6953 -2.6567 -2.6399 -2.6351 -0.8397 -0.8186 -0.0811 -0.0735 0.4921 0.4950 0.5482 0.5689 4.4437 4.4477 4.6535 4.6643 4.8373 4.8376 5.0848 5.1494 5.3138 5.3248 5.4978 5.5260 5.7915 5.7935 6.2533 6.2624 6.3228 6.3320 6.3791 6.4608 6.5060 6.5095 6.7221 6.8502 6.8805 6.9450 7.4532 7.5454 7.5586 7.6104 7.6869 7.7080 7.9660 8.0269 8.2670 8.3143 8.3760 8.4083 8.6089 8.7067 8.8930 8.9566 9.0277 9.0536 9.1607 9.2158 9.3047 9.5388 9.5625 9.6165 9.8137 9.8694 9.9272 10.1416 10.2517 10.4928 10.7826 10.7956 11.0442 11.1049 12.4111 12.4364 12.5102 12.5464 12.6297 12.7256 12.7801 12.8543 12.9111 12.9189 13.0637 13.0963 13.3280 13.3984 13.4831 13.5458 13.6678 13.7039 13.9639 13.9784 14.3509 14.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8714 -68.8714 -68.8713 -68.8713 -68.8712 -68.8712 -38.8607 -38.8605 -38.8597 -38.8597 -38.8596 -38.8594 -38.7674 -38.7674 -28.1710 -28.1697 -28.0881 -28.0878 -28.0870 -28.0869 -28.0359 -28.0337 -27.8907 -27.8906 -27.8896 -27.8894 -27.7455 -27.7444 -27.7427 -27.7424 -3.4356 -3.4302 -2.8596 -2.8370 -2.6987 -2.6558 -2.6354 -2.6268 -0.8321 -0.8102 -0.0083 -0.0057 0.5116 0.5167 0.5545 0.5744 4.3391 4.3408 4.5329 4.5345 4.7757 4.7877 4.9707 4.9925 5.3261 5.3703 5.3962 5.4613 5.8798 5.9140 6.2469 6.2556 6.3452 6.3594 6.4869 6.5073 6.6089 6.6139 6.6969 6.7300 6.7629 6.8712 7.4579 7.5074 7.5496 7.6114 7.7022 7.7075 7.9553 7.9577 8.2313 8.3333 8.3691 8.4113 8.5934 8.7591 8.9197 9.0615 9.0821 9.1466 9.3181 9.3933 9.4122 9.5847 9.6544 9.7136 9.7413 9.8944 9.9491 9.9796 10.4479 10.6683 10.8194 10.9177 11.0623 11.1132 12.4081 12.4982 12.5761 12.6225 12.7135 12.7879 12.8367 12.9522 13.0148 13.0945 13.2014 13.2754 13.3303 13.3631 13.4959 13.5175 13.6557 13.7363 14.0177 14.0629 14.2215 14.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8713 -68.8713 -68.8712 -68.8712 -38.8606 -38.8606 -38.8597 -38.8597 -38.8595 -38.8595 -38.7674 -38.7674 -28.1704 -28.1704 -28.0883 -28.0883 -28.0866 -28.0866 -28.0348 -28.0348 -27.8908 -27.8908 -27.8893 -27.8893 -27.7455 -27.7455 -27.7420 -27.7420 -3.4057 -3.4057 -2.9207 -2.9207 -2.6454 -2.6454 -2.6222 -2.6222 -0.8635 -0.8635 0.1117 0.1117 0.5011 0.5011 0.5136 0.5136 4.3876 4.3876 4.6122 4.6122 4.6278 4.6278 5.3271 5.3271 5.3817 5.3817 5.4076 5.4076 5.5766 5.5766 6.1803 6.1803 6.3033 6.3033 6.4231 6.4231 6.5435 6.5435 6.6294 6.6294 6.7917 6.7917 7.4960 7.4960 7.5444 7.5444 8.0574 8.0574 8.0576 8.0576 8.1531 8.1531 8.2598 8.2598 8.8574 8.8574 9.0886 9.0886 9.1065 9.1065 9.3296 9.3296 9.4776 9.4776 9.6315 9.6315 9.9244 9.9244 10.0001 10.0001 10.5684 10.5684 10.8195 10.8195 10.9982 10.9982 12.5135 12.5135 12.5821 12.5821 12.7371 12.7371 12.9749 12.9749 13.0206 13.0206 13.2323 13.2323 13.5053 13.5053 13.5601 13.5601 13.9413 13.9413 14.0842 14.0842 14.1572 14.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11459 PWs) bands (ev): -68.9062 -68.9062 -68.8713 -68.8713 -68.8713 -68.8713 -68.8712 -68.8712 -38.8606 -38.8605 -38.8598 -38.8597 -38.8595 -38.8593 -38.7674 -38.7674 -28.1706 -28.1693 -28.0878 -28.0876 -28.0868 -28.0867 -28.0357 -28.0336 -27.8908 -27.8906 -27.8898 -27.8895 -27.7457 -27.7447 -27.7431 -27.7429 -3.3536 -3.3477 -2.9218 -2.9035 -2.6953 -2.6568 -2.6399 -2.6351 -0.8396 -0.8186 -0.0811 -0.0735 0.4921 0.4950 0.5482 0.5689 4.4437 4.4477 4.6535 4.6643 4.8373 4.8376 5.0848 5.1494 5.3138 5.3248 5.4978 5.5260 5.7915 5.7935 6.2533 6.2624 6.3228 6.3319 6.3791 6.4608 6.5060 6.5095 6.7221 6.8502 6.8805 6.9450 7.4532 7.5454 7.5586 7.6104 7.6869 7.7080 7.9660 8.0269 8.2670 8.3143 8.3760 8.4083 8.6089 8.7067 8.8930 8.9566 9.0277 9.0536 9.1607 9.2158 9.3047 9.5388 9.5625 9.6165 9.8137 9.8694 9.9272 10.1416 10.2517 10.4928 10.7826 10.7956 11.0442 11.1049 12.4111 12.4364 12.5102 12.5464 12.6297 12.7256 12.7801 12.8543 12.9111 12.9189 13.0637 13.0963 13.3280 13.3984 13.4831 13.5458 13.6678 13.7039 13.9639 13.9784 14.3509 14.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11414 PWs) bands (ev): -68.9061 -68.9061 -68.8713 -68.8713 -68.8712 -68.8712 -68.8712 -68.8712 -38.8605 -38.8605 -38.8597 -38.8597 -38.8593 -38.8593 -38.7674 -38.7674 -28.1695 -28.1695 -28.0870 -28.0870 -28.0870 -28.0870 -28.0344 -28.0344 -27.8905 -27.8905 -27.8900 -27.8900 -27.7448 -27.7448 -27.7440 -27.7440 -3.2513 -3.2513 -3.0039 -3.0039 -2.6614 -2.6614 -2.6388 -2.6388 -0.8290 -0.8290 -0.1239 -0.1239 0.4765 0.4765 0.4871 0.4871 4.5025 4.5025 4.6876 4.6876 5.0865 5.0865 5.0933 5.0933 5.3196 5.3196 5.7353 5.7353 5.7385 5.7385 6.1190 6.1190 6.3691 6.3691 6.4990 6.4990 6.6770 6.6770 6.7139 6.7139 7.0532 7.0532 7.3575 7.3575 7.6630 7.6630 7.8889 7.8889 7.9830 7.9830 8.2059 8.2059 8.2409 8.2409 8.2543 8.2543 8.9714 8.9714 8.9926 8.9926 9.1005 9.1005 9.2358 9.2358 9.5437 9.5437 9.8495 9.8495 9.9229 9.9229 10.2641 10.2641 10.9694 10.9694 11.1812 11.1812 12.2127 12.2127 12.3590 12.3590 12.4248 12.4248 12.5509 12.5509 12.7129 12.7129 12.9801 12.9801 13.3671 13.3671 13.5799 13.5799 13.8670 13.8670 14.0538 14.0538 14.1703 14.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2096 0.2096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11459 PWs) bands (ev): -68.9062 -68.9062 -68.8713 -68.8713 -68.8713 -68.8713 -68.8712 -68.8712 -38.8606 -38.8605 -38.8597 -38.8597 -38.8595 -38.8593 -38.7674 -38.7674 -28.1706 -28.1693 -28.0878 -28.0876 -28.0868 -28.0867 -28.0357 -28.0336 -27.8908 -27.8906 -27.8898 -27.8895 -27.7457 -27.7447 -27.7431 -27.7429 -3.3536 -3.3477 -2.9218 -2.9035 -2.6953 -2.6567 -2.6399 -2.6351 -0.8396 -0.8186 -0.0811 -0.0735 0.4921 0.4950 0.5482 0.5688 4.4437 4.4477 4.6535 4.6643 4.8373 4.8377 5.0848 5.1494 5.3138 5.3248 5.4978 5.5259 5.7915 5.7936 6.2533 6.2624 6.3228 6.3320 6.3791 6.4608 6.5060 6.5095 6.7221 6.8502 6.8805 6.9450 7.4532 7.5454 7.5586 7.6104 7.6869 7.7080 7.9660 8.0269 8.2670 8.3144 8.3760 8.4083 8.6089 8.7067 8.8930 8.9566 9.0277 9.0536 9.1607 9.2158 9.3047 9.5388 9.5625 9.6165 9.8137 9.8694 9.9272 10.1416 10.2517 10.4928 10.7825 10.7956 11.0442 11.1049 12.4111 12.4364 12.5102 12.5464 12.6297 12.7256 12.7801 12.8543 12.9111 12.9189 13.0637 13.0963 13.3280 13.3984 13.4831 13.5458 13.6678 13.7039 13.9639 13.9784 14.3509 14.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11480 PWs) bands (ev): -68.9063 -68.9063 -68.8713 -68.8713 -68.8713 -68.8713 -68.8712 -68.8712 -38.8607 -38.8605 -38.8597 -38.8597 -38.8596 -38.8594 -38.7674 -38.7674 -28.1710 -28.1697 -28.0881 -28.0878 -28.0870 -28.0869 -28.0359 -28.0337 -27.8907 -27.8906 -27.8896 -27.8894 -27.7455 -27.7444 -27.7427 -27.7425 -3.4356 -3.4302 -2.8595 -2.8370 -2.6987 -2.6558 -2.6354 -2.6268 -0.8321 -0.8102 -0.0083 -0.0057 0.5116 0.5167 0.5545 0.5744 4.3390 4.3408 4.5329 4.5345 4.7757 4.7877 4.9707 4.9925 5.3261 5.3703 5.3962 5.4613 5.8798 5.9140 6.2469 6.2556 6.3452 6.3594 6.4869 6.5073 6.6089 6.6139 6.6969 6.7300 6.7629 6.8712 7.4579 7.5074 7.5496 7.6114 7.7022 7.7075 7.9553 7.9577 8.2313 8.3333 8.3691 8.4113 8.5934 8.7591 8.9197 9.0615 9.0821 9.1466 9.3181 9.3933 9.4122 9.5847 9.6544 9.7136 9.7413 9.8943 9.9490 9.9796 10.4479 10.6683 10.8194 10.9177 11.0623 11.1132 12.4081 12.4982 12.5761 12.6225 12.7135 12.7879 12.8367 12.9522 13.0149 13.0945 13.2014 13.2754 13.3303 13.3631 13.4959 13.5175 13.6557 13.7363 14.0177 14.0629 14.2215 14.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11432 PWs) bands (ev): -68.9062 -68.9062 -68.8714 -68.8714 -68.8712 -68.8712 -68.8712 -68.8712 -38.8606 -38.8604 -38.8597 -38.8597 -38.8595 -38.8592 -38.7675 -38.7674 -28.1704 -28.1686 -28.0873 -28.0870 -28.0869 -28.0868 -28.0360 -28.0330 -27.8908 -27.8908 -27.8900 -27.8895 -27.7461 -27.7445 -27.7440 -27.7432 -3.2506 -3.2418 -2.9836 -2.9552 -2.7278 -2.6740 -2.6574 -2.6408 -0.8266 -0.7997 -0.2257 -0.2085 0.4795 0.4914 0.5939 0.6131 4.5214 4.5572 4.7382 4.7732 5.0234 5.0498 5.1337 5.1446 5.2810 5.3453 5.4092 5.4472 5.8606 5.9044 6.0305 6.1204 6.2645 6.3229 6.3422 6.4650 6.5142 6.5735 6.6099 6.7346 7.0872 7.4119 7.5857 7.6194 7.6609 7.6817 7.7676 7.7857 7.8054 7.8871 8.1235 8.2080 8.2468 8.3645 8.6143 8.6610 8.6647 8.7289 8.9568 8.9829 9.1256 9.1344 9.3817 9.4678 9.4733 9.7063 9.7182 9.8942 10.1751 10.2678 10.3364 10.3854 10.5253 10.5853 10.7845 10.8310 12.3519 12.4405 12.4425 12.4916 12.7350 12.7655 12.7951 12.8080 12.8360 12.9472 13.0748 13.2110 13.2638 13.2990 13.3266 13.3850 13.6290 13.7034 13.7917 13.8921 13.9285 14.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1947 ev ! total energy = -911.98570967 Ry Harris-Foulkes estimate = -911.98570967 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.34233619 Ry hartree contribution = 263.44425230 Ry xc contribution = -246.52941579 Ry ewald contribution = -486.55812292 Ry smearing contrib. (-TS) = -0.00008707 Ry convergence has been achieved in 12 iterations Writing output data file ReTeS.save init_run : 7.24s CPU 3.89s WALL ( 1 calls) electrons : 182.62s CPU 117.28s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 2.95s WALL ( 1 calls) potinit : 0.15s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 141.66s CPU 95.48s WALL ( 13 calls) sum_band : 32.59s CPU 17.28s WALL ( 13 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 13 calls) v_h : 0.05s CPU 0.02s WALL ( 13 calls) v_xc : 0.36s CPU 0.19s WALL ( 13 calls) newd : 7.77s CPU 4.15s WALL ( 13 calls) mix_rho : 0.28s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.21s WALL ( 351 calls) cegterg : 134.96s CPU 91.99s WALL ( 169 calls) Called by sum_band: sum_band:bec : 7.89s CPU 4.00s WALL ( 169 calls) addusdens : 2.02s CPU 1.23s WALL ( 13 calls) Called by *egterg: h_psi : 92.55s CPU 57.11s WALL ( 672 calls) s_psi : 12.28s CPU 7.92s WALL ( 672 calls) g_psi : 0.10s CPU 0.07s WALL ( 490 calls) cdiaghg : 22.13s CPU 19.74s WALL ( 646 calls) cegterg:over : 3.78s CPU 3.55s WALL ( 490 calls) cegterg:upda : 3.51s CPU 2.49s WALL ( 490 calls) cegterg:last : 0.94s CPU 0.92s WALL ( 169 calls) cdiaghg:chol : 1.00s CPU 0.90s WALL ( 646 calls) cdiaghg:inve : 0.59s CPU 0.62s WALL ( 646 calls) cdiaghg:para : 1.55s CPU 1.38s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 69.49s CPU 42.88s WALL ( 672 calls) h_psi:vnl : 22.78s CPU 14.10s WALL ( 672 calls) add_vuspsi : 13.32s CPU 8.13s WALL ( 672 calls) General routines calbec : 14.36s CPU 8.48s WALL ( 841 calls) fft : 1.07s CPU 0.56s WALL ( 397 calls) ffts : 0.12s CPU 0.06s WALL ( 104 calls) fftw : 79.94s CPU 48.06s WALL ( 271716 calls) interpolate : 0.35s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 61.57s CPU 37.59s WALL ( 272217 calls) PWSCF : 3m16.82s CPU 2m12.03s WALL This run was terminated on: 6:47: 2 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=