Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:23 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 1746 1746 262 Max 37 37 11 1756 1756 271 Sum 1303 1303 367 63067 63067 9525 bravais-lattice index = 14 lattice parameter (alat) = 7.7233 a.u. unit-cell volume = 654.1480 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 7.723310 celldm(2)= 1.000000 celldm(3)= 1.639589 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.639589 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609909 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Mn 15.00 54.93800 Mn( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 ) ( 0 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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1524772), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3049545), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1524772), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3049545), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1524772), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3049545), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1524772), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3049545), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1524772), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3049545), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1524772), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3049545), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1524772), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3049545), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1524772), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3049545), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1524772), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3049545), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1524772), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3049545), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1524772), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1524772), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1524772), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1524772), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1524772), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 -0.3750000 0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 63067 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 458, 50) NL pseudopotentials 0.48 Mb ( 229, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1754) G-vector shells 0.01 Mb ( 807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 458, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 41.99852, renormalised to 42.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 1.1 total cpu time spent up to now is 19.4 secs total energy = -466.54983026 Ry Harris-Foulkes estimate = -466.72304192 Ry estimated scf accuracy < 0.30425683 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.3 total cpu time spent up to now is 27.6 secs total energy = -466.47977103 Ry Harris-Foulkes estimate = -466.64258459 Ry estimated scf accuracy < 0.30890148 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 3.9 total cpu time spent up to now is 36.6 secs total energy = -466.51555842 Ry Harris-Foulkes estimate = -466.69307599 Ry estimated scf accuracy < 0.72784605 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 4.6 total cpu time spent up to now is 45.7 secs total energy = -466.43996536 Ry Harris-Foulkes estimate = -466.75839148 Ry estimated scf accuracy < 8.50230461 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -466.59750352 Ry Harris-Foulkes estimate = -466.59806856 Ry estimated scf accuracy < 0.00409502 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 6.3 total cpu time spent up to now is 64.4 secs total energy = -466.60298913 Ry Harris-Foulkes estimate = -466.60409620 Ry estimated scf accuracy < 0.01926373 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 1.7 total cpu time spent up to now is 70.8 secs total energy = -466.60299912 Ry Harris-Foulkes estimate = -466.60328143 Ry estimated scf accuracy < 0.00783243 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 76.9 secs total energy = -466.60296946 Ry Harris-Foulkes estimate = -466.60309364 Ry estimated scf accuracy < 0.00218394 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 1.3 total cpu time spent up to now is 83.1 secs total energy = -466.60302599 Ry Harris-Foulkes estimate = -466.60303803 Ry estimated scf accuracy < 0.00007886 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 5.0 total cpu time spent up to now is 93.7 secs total energy = -466.60307161 Ry Harris-Foulkes estimate = -466.60310146 Ry estimated scf accuracy < 0.00044747 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 100.4 secs total energy = -466.60307646 Ry Harris-Foulkes estimate = -466.60308046 Ry estimated scf accuracy < 0.00004408 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 106.5 secs total energy = -466.60307818 Ry Harris-Foulkes estimate = -466.60307831 Ry estimated scf accuracy < 0.00000103 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 4.9 total cpu time spent up to now is 117.8 secs total energy = -466.60307965 Ry Harris-Foulkes estimate = -466.60307974 Ry estimated scf accuracy < 0.00000227 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 123.9 secs total energy = -466.60307960 Ry Harris-Foulkes estimate = -466.60307966 Ry estimated scf accuracy < 0.00000084 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 130.0 secs total energy = -466.60307958 Ry Harris-Foulkes estimate = -466.60307962 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 137.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7789 PWs) bands (ev): -69.6176 -69.6176 -69.6143 -69.6143 -39.4403 -39.4403 -39.4383 -39.4383 -38.2552 -38.2552 -38.2514 -38.2514 -38.2298 -38.2298 -38.2289 -38.2289 -4.1297 -4.1297 -3.1080 -3.1080 3.2231 3.2231 5.1793 5.1793 5.3558 5.3558 5.6560 5.6560 5.6902 5.6902 5.7672 5.7672 7.8806 7.8806 7.8878 7.8878 8.1833 8.1833 8.2343 8.2343 8.3131 8.3131 10.2499 10.2499 10.4495 10.4495 11.1291 11.1291 11.7076 11.7076 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1525 ( 7836 PWs) bands (ev): -69.6211 -69.6211 -69.6171 -69.6171 -39.4401 -39.4401 -39.4386 -39.4386 -38.2548 -38.2548 -38.2521 -38.2521 -38.2298 -38.2298 -38.2291 -38.2291 -4.0045 -4.0045 -3.2892 -3.2892 3.5562 3.5562 5.0305 5.0305 5.3498 5.3498 5.5206 5.5206 5.6469 5.6469 5.6744 5.6744 7.9358 7.9358 7.9457 7.9457 8.1606 8.1606 8.1922 8.1922 8.5909 8.5909 10.3865 10.3865 10.3891 10.3891 10.6056 10.6056 11.3211 11.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3050 ( 7824 PWs) bands (ev): -69.6195 -69.6195 -69.6180 -69.6180 -39.4394 -39.4394 -39.4393 -39.4393 -38.2535 -38.2535 -38.2534 -38.2534 -38.2295 -38.2295 -38.2293 -38.2293 -3.6737 -3.6737 -3.6736 -3.6736 4.3374 4.3374 4.3374 4.3374 5.3632 5.3632 5.3633 5.3633 5.6527 5.6527 5.6527 5.6527 8.0724 8.0724 8.0724 8.0724 8.0902 8.0902 8.0903 8.0903 9.3796 9.3796 9.3796 9.3796 10.7936 10.7936 10.7936 10.7936 11.0568 11.0568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 7859 PWs) bands (ev): -69.6227 -69.6227 -69.6180 -69.6180 -39.4409 -39.4402 -39.4387 -39.4386 -38.2557 -38.2549 -38.2518 -38.2517 -38.2304 -38.2304 -38.2295 -38.2295 -4.0164 -4.0164 -3.0415 -3.0380 3.3458 3.3687 5.0174 5.0229 5.1722 5.1897 5.5397 5.5517 5.6223 5.6286 5.7749 5.7945 7.7728 7.7737 7.8500 7.8620 8.0889 8.1470 8.2102 8.2279 8.3312 8.3848 9.7122 9.7268 10.0170 10.0247 10.8248 10.8332 11.0756 11.1164 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 0.9980 0.9085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1525 ( 7871 PWs) bands (ev): -69.6223 -69.6223 -69.6200 -69.6200 -39.4406 -39.4400 -39.4390 -39.4389 -38.2551 -38.2544 -38.2524 -38.2523 -38.2303 -38.2303 -38.2297 -38.2297 -3.8953 -3.8951 -3.2118 -3.2091 3.6263 3.6472 4.8565 4.8746 5.1942 5.2205 5.4370 5.4639 5.6119 5.6183 5.6752 5.6830 7.8593 7.8611 7.9153 7.9260 8.1482 8.1729 8.1895 8.1950 8.5383 8.5743 9.8274 9.8410 10.1759 10.1787 10.3313 10.3396 10.7854 10.7915 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3050 ( 7886 PWs) bands (ev): -69.6230 -69.6230 -69.6215 -69.6215 -39.4399 -39.4398 -39.4395 -39.4394 -38.2538 -38.2538 -38.2534 -38.2533 -38.2301 -38.2301 -38.2299 -38.2299 -3.5774 -3.5773 -3.5762 -3.5761 4.2758 4.2758 4.2946 4.2947 5.2807 5.2808 5.3099 5.3100 5.6179 5.6179 5.6199 5.6199 8.0406 8.0407 8.0442 8.0442 8.0669 8.0670 8.0736 8.0737 9.3400 9.3400 9.3660 9.3660 10.1913 10.1913 10.1965 10.1965 10.6347 10.6432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7887 PWs) bands (ev): -69.6236 -69.6236 -69.6206 -69.6206 -39.4416 -39.4404 -39.4395 -39.4394 -38.2559 -38.2546 -38.2525 -38.2524 -38.2315 -38.2315 -38.2308 -38.2308 -3.7089 -3.7084 -2.8813 -2.8751 3.6753 3.7460 4.3766 4.4601 4.6725 4.7082 5.4701 5.4917 5.6294 5.6443 5.8240 5.8482 7.5653 7.5735 7.8559 7.8746 7.9681 7.9934 8.2392 8.2550 8.4231 8.4446 8.9252 8.9536 9.3818 9.3990 9.7979 9.8681 10.4966 10.5448 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 0.3728 0.1086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1525 ( 7897 PWs) bands (ev): -69.6238 -69.6238 -69.6214 -69.6214 -39.4412 -39.4402 -39.4398 -39.4396 -38.2554 -38.2543 -38.2530 -38.2528 -38.2314 -38.2314 -38.2309 -38.2309 -3.6012 -3.6010 -3.0187 -3.0140 3.7136 3.7552 4.3271 4.3356 4.8484 4.8654 5.4309 5.4514 5.6204 5.6311 5.7561 5.7718 7.6918 7.7019 7.9187 7.9361 8.1067 8.1405 8.1874 8.2014 8.4246 8.4713 9.0610 9.0757 9.5437 9.5742 9.6159 9.6194 10.3223 10.3274 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 0.3477 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3050 ( 7890 PWs) bands (ev): -69.6229 -69.6229 -69.6214 -69.6214 -39.4405 -39.4404 -39.4400 -39.4399 -38.2542 -38.2541 -38.2536 -38.2535 -38.2312 -38.2312 -38.2310 -38.2310 -3.3248 -3.3247 -3.3228 -3.3227 3.9618 3.9618 3.9779 3.9779 5.2384 5.2384 5.2588 5.2588 5.6521 5.6521 5.6536 5.6536 7.9640 7.9641 7.9783 7.9783 8.0627 8.0627 8.0794 8.0795 9.0278 9.0278 9.0893 9.0893 9.4937 9.4938 9.5398 9.5398 10.0429 10.0430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7891 PWs) bands (ev): -69.6246 -69.6246 -69.6196 -69.6196 -39.4418 -39.4409 -39.4402 -39.4401 -38.2557 -38.2546 -38.2533 -38.2531 -38.2325 -38.2325 -38.2319 -38.2319 -3.3193 -3.3179 -2.7492 -2.7429 3.6149 3.6821 3.9844 4.0628 4.4535 4.4994 5.4671 5.4939 5.6516 5.6698 5.8225 5.8467 7.4598 7.4730 7.8494 7.8551 7.9806 8.0013 8.2708 8.2857 8.3382 8.3740 8.6440 8.6586 8.7583 8.7642 8.8616 8.8800 9.9653 9.9970 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 0.9999 0.9967 0.9564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1525 ( 7918 PWs) bands (ev): -69.6254 -69.6254 -69.6222 -69.6222 -39.4416 -39.4409 -39.4404 -39.4404 -38.2554 -38.2545 -38.2536 -38.2535 -38.2325 -38.2324 -38.2321 -38.2320 -3.2376 -3.2369 -2.8339 -2.8292 3.4442 3.4698 3.7897 3.8001 4.8811 4.8894 5.4681 5.4837 5.6643 5.6734 5.8205 5.8350 7.6023 7.6196 8.0112 8.0117 8.0265 8.0464 8.2110 8.2112 8.2635 8.2649 8.6452 8.6525 8.8655 8.8680 9.0520 9.0659 9.9002 9.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3050 ( 7904 PWs) bands (ev): -69.6236 -69.6236 -69.6221 -69.6221 -39.4410 -39.4409 -39.4407 -39.4405 -38.2545 -38.2544 -38.2540 -38.2539 -38.2323 -38.2323 -38.2321 -38.2321 -3.0374 -3.0373 -3.0357 -3.0356 3.4690 3.4691 3.4755 3.4755 5.3430 5.3430 5.3451 5.3451 5.7266 5.7266 5.7305 5.7306 7.9159 7.9160 7.9359 7.9359 8.1118 8.1118 8.1290 8.1290 8.4688 8.4689 8.4930 8.4931 9.3664 9.3664 9.3770 9.3771 9.5273 9.5273 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 0.0202 0.0201 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7934 PWs) bands (ev): -69.6259 -69.6259 -69.6235 -69.6235 -39.4416 -39.4416 -39.4405 -39.4405 -38.2552 -38.2552 -38.2536 -38.2536 -38.2330 -38.2330 -38.2325 -38.2325 -3.0981 -3.0981 -2.7316 -2.7316 3.3864 3.3864 3.8426 3.8426 4.7525 4.7525 5.4283 5.4283 5.6624 5.6624 5.8048 5.8048 7.5437 7.5437 7.8068 7.8068 8.0771 8.0771 8.1453 8.1453 8.2006 8.2006 8.3025 8.3025 8.6279 8.6279 8.7386 8.7386 9.7419 9.7419 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1525 ( 7908 PWs) bands (ev): -69.6250 -69.6250 -69.6212 -69.6212 -39.4415 -39.4415 -39.4406 -39.4406 -38.2550 -38.2549 -38.2538 -38.2538 -38.2329 -38.2328 -38.2325 -38.2325 -3.0398 -3.0398 -2.7792 -2.7792 3.2388 3.2388 3.5711 3.5712 5.0386 5.0386 5.4834 5.4834 5.6867 5.6867 5.8404 5.8404 7.7081 7.7081 7.9393 7.9393 8.1161 8.1161 8.1724 8.1724 8.2137 8.2137 8.2512 8.2512 8.8183 8.8183 8.8496 8.8496 9.6925 9.6925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3050 ( 7884 PWs) bands (ev): -69.6223 -69.6223 -69.6208 -69.6208 -39.4411 -39.4411 -39.4409 -39.4409 -38.2544 -38.2544 -38.2543 -38.2543 -38.2327 -38.2327 -38.2325 -38.2325 -2.9044 -2.9044 -2.9042 -2.9042 3.2368 3.2368 3.2369 3.2369 5.3995 5.3995 5.3996 5.3996 5.7706 5.7706 5.7707 5.7707 7.9826 7.9826 7.9827 7.9827 8.1749 8.1749 8.1750 8.1750 8.2060 8.2060 8.2060 8.2060 9.2608 9.2608 9.2609 9.2609 9.3775 9.3775 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 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 = 0.1250 0.2165-0.0000 ( 7883 PWs) bands (ev): -69.6229 -69.6229 -69.6207 -69.6207 -39.4414 -39.4403 -39.4392 -39.4392 -38.2559 -38.2546 -38.2523 -38.2522 -38.2312 -38.2312 -38.2305 -38.2304 -3.8054 -3.8051 -2.9272 -2.9215 3.5841 3.6312 4.6701 4.6766 4.7777 4.8335 5.4737 5.4786 5.5777 5.5840 5.8120 5.8360 7.6485 7.6524 7.7913 7.8281 8.0305 8.0577 8.2272 8.2441 8.4009 8.4390 9.1493 9.1679 9.3987 9.4249 10.1480 10.2057 10.6987 10.7221 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 0.7524 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1525 ( 7889 PWs) bands (ev): -69.6229 -69.6229 -69.6214 -69.6214 -39.4411 -39.4401 -39.4395 -39.4394 -38.2554 -38.2543 -38.2528 -38.2526 -38.2311 -38.2311 -38.2306 -38.2305 -3.6930 -3.6927 -3.0757 -3.0714 3.7232 3.7585 4.5098 4.5177 4.9422 4.9898 5.3837 5.3925 5.5698 5.5717 5.7554 5.7697 7.7682 7.7688 7.8759 7.9031 8.1328 8.1662 8.1813 8.1964 8.4681 8.5187 9.2714 9.2800 9.5317 9.5625 9.9384 9.9443 10.4264 10.4378 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 0.0213 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3050 ( 7924 PWs) bands (ev): -69.6251 -69.6251 -69.6236 -69.6236 -39.4404 -39.4403 -39.4399 -39.4397 -38.2542 -38.2541 -38.2536 -38.2535 -38.2311 -38.2309 -38.2308 -38.2306 -3.4023 -3.4022 -3.4003 -3.4002 4.0876 4.0876 4.1245 4.1245 5.1603 5.1603 5.2931 5.2932 5.5759 5.5760 5.6744 5.6744 7.9939 7.9940 8.0140 8.0141 8.0321 8.0321 8.0597 8.0598 9.2013 9.2013 9.2682 9.2682 9.5435 9.5436 9.6051 9.6052 10.0809 10.0809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 7911 PWs) bands (ev): -69.6251 -69.6251 -69.6215 -69.6215 -39.4419 -39.4406 -39.4401 -39.4399 -38.2559 -38.2545 -38.2531 -38.2529 -38.2325 -38.2324 -38.2316 -38.2314 -3.4503 -3.4492 -2.7804 -2.7735 3.8599 4.0189 4.0564 4.1838 4.4282 4.4524 5.3337 5.4248 5.4699 5.5575 5.8129 5.8389 7.5178 7.5279 7.7816 7.8284 7.9784 7.9918 8.2535 8.2761 8.3869 8.4243 8.6458 8.6776 8.7163 8.7686 9.3489 9.3845 10.0949 10.1947 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 0.8943 0.3518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1525 ( 7906 PWs) bands (ev): -69.6243 -69.6243 -69.6218 -69.6218 -39.4416 -39.4406 -39.4402 -39.4401 -38.2555 -38.2543 -38.2533 -38.2533 -38.2324 -38.2323 -38.2316 -38.2314 -3.3580 -3.3576 -2.8848 -2.8796 3.6704 3.7036 4.0023 4.0153 4.8254 4.8494 5.2902 5.3190 5.5165 5.5438 5.8463 5.8598 7.6587 7.6696 7.9092 7.9455 8.0920 8.0997 8.1928 8.2081 8.3065 8.3147 8.7802 8.8044 8.8413 8.8757 9.3115 9.3243 9.9389 9.9944 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 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3050 ( 7930 PWs) bands (ev): -69.6252 -69.6252 -69.6237 -69.6237 -39.4411 -39.4409 -39.4404 -39.4402 -38.2545 -38.2544 -38.2539 -38.2538 -38.2324 -38.2322 -38.2317 -38.2315 -3.1283 -3.1282 -3.1254 -3.1252 3.6946 3.6946 3.7442 3.7442 5.0825 5.0825 5.2840 5.2840 5.6277 5.6277 5.7843 5.7844 7.9358 7.9359 7.9547 7.9547 8.0616 8.0617 8.0897 8.0898 8.6565 8.6565 8.6948 8.6948 9.1953 9.1953 9.2603 9.2604 9.6620 9.6620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 7918 PWs) bands (ev): -69.6252 -69.6252 -69.6221 -69.6221 -39.4421 -39.4411 -39.4406 -39.4403 -38.2556 -38.2546 -38.2537 -38.2534 -38.2334 -38.2332 -38.2322 -38.2321 -3.1119 -3.1100 -2.7268 -2.7222 3.5640 3.5830 3.9561 3.9733 4.7024 4.7231 5.2550 5.3648 5.3815 5.4597 5.6732 5.7389 7.5335 7.5522 7.7599 7.7942 8.0079 8.0324 8.0803 8.0875 8.2107 8.2311 8.3232 8.3356 8.7597 8.7953 8.8615 8.8775 9.5849 9.6536 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 0.9989 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1525 ( 7918 PWs) bands (ev): -69.6247 -69.6247 -69.6226 -69.6226 -39.4419 -39.4411 -39.4408 -39.4404 -38.2553 -38.2545 -38.2538 -38.2537 -38.2334 -38.2332 -38.2323 -38.2321 -3.0512 -3.0500 -2.7777 -2.7741 3.4009 3.4118 3.6937 3.7024 4.9058 4.9177 5.2748 5.3039 5.5248 5.5525 5.8403 5.8604 7.6710 7.6937 7.9152 7.9349 8.0265 8.0714 8.0931 8.1252 8.2110 8.2292 8.3368 8.3501 8.7130 8.7469 9.0426 9.0615 9.4513 9.5121 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 0.9970 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3050 ( 7908 PWs) bands (ev): -69.6238 -69.6238 -69.6223 -69.6223 -39.4414 -39.4413 -39.4407 -39.4406 -38.2546 -38.2545 -38.2541 -38.2541 -38.2333 -38.2331 -38.2323 -38.2321 -2.9107 -2.9106 -2.9070 -2.9069 3.3579 3.3579 3.4086 3.4086 5.0433 5.0434 5.2342 5.2342 5.7390 5.7390 5.8923 5.8923 7.8896 7.8896 7.9278 7.9278 8.1415 8.1415 8.1670 8.1670 8.2920 8.2921 8.3219 8.3219 8.9722 8.9722 9.0359 9.0359 9.4778 9.4778 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 0.9999 0.9999 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7911 PWs) bands (ev): -69.6247 -69.6247 -69.6217 -69.6217 -39.4423 -39.4409 -39.4406 -39.4403 -38.2557 -38.2543 -38.2538 -38.2534 -38.2336 -38.2334 -38.2320 -38.2319 -3.1245 -3.1221 -2.7212 -2.7148 3.9111 3.9220 4.0042 4.0523 4.6136 4.6737 5.0233 5.0359 5.2053 5.2339 5.6539 5.6761 7.5649 7.5716 7.7110 7.7421 8.0006 8.0407 8.0436 8.0585 8.2323 8.2386 8.3285 8.3358 8.7875 8.8359 9.0548 9.0669 9.5118 9.5277 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 0.9984 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1525 ( 7916 PWs) bands (ev): -69.6243 -69.6243 -69.6227 -69.6227 -39.4421 -39.4411 -39.4406 -39.4404 -38.2554 -38.2543 -38.2539 -38.2537 -38.2336 -38.2334 -38.2321 -38.2319 -3.0616 -3.0601 -2.7753 -2.7705 3.6748 3.6856 3.7921 3.8078 4.7331 4.7673 5.0004 5.0114 5.4295 5.4414 5.8571 5.8676 7.6714 7.6799 7.8888 7.8908 7.9922 8.0423 8.0750 8.0996 8.2326 8.2375 8.3534 8.3647 8.8132 8.8594 8.9926 8.9951 9.4372 9.4586 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 0.9900 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3050 ( 7912 PWs) bands (ev): -69.6240 -69.6240 -69.6225 -69.6225 -39.4416 -39.4415 -39.4406 -39.4405 -38.2547 -38.2546 -38.2540 -38.2540 -38.2335 -38.2334 -38.2321 -38.2319 -2.9158 -2.9157 -2.9106 -2.9105 3.5245 3.5245 3.6283 3.6284 4.7288 4.7288 4.9731 4.9731 5.7651 5.7651 5.9245 5.9245 7.8337 7.8337 7.8743 7.8744 8.1555 8.1555 8.1761 8.1761 8.3353 8.3353 8.3844 8.3844 8.8421 8.8421 8.8877 8.8877 9.5463 9.5463 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 0.9974 0.9973 0.9107 0.9105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 7901 PWs) bands (ev): -69.6236 -69.6236 -69.6216 -69.6216 -39.4425 -39.4411 -39.4407 -39.4405 -38.2555 -38.2543 -38.2539 -38.2538 -38.2341 -38.2339 -38.2322 -38.2320 -2.9186 -2.9160 -2.7577 -2.7543 3.8425 3.8457 4.1114 4.1211 4.6836 4.6887 4.9249 4.9757 5.0957 5.1236 5.4329 5.4619 7.6373 7.6605 7.6717 7.7038 7.7952 7.7953 7.8983 7.9002 8.3594 8.3744 8.4873 8.4891 8.8616 8.8726 8.9842 9.0043 9.1137 9.1193 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 0.9846 0.9552 0.0053 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1525 ( 7916 PWs) bands (ev): -69.6245 -69.6245 -69.6224 -69.6224 -39.4423 -39.4413 -39.4407 -39.4405 -38.2553 -38.2543 -38.2540 -38.2539 -38.2340 -38.2339 -38.2322 -38.2321 -2.8862 -2.8844 -2.7717 -2.7692 3.6517 3.6543 3.8552 3.8607 4.4686 4.4817 4.8750 4.8770 5.5453 5.5687 5.7773 5.7819 7.6757 7.6860 7.7753 7.7941 7.9055 7.9296 7.9736 7.9807 8.3812 8.3954 8.4632 8.4714 8.6885 8.7100 8.9557 8.9624 9.2102 9.2175 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 0.9280 0.8201 0.0301 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3050 ( 7910 PWs) bands (ev): -69.6239 -69.6239 -69.6224 -69.6224 -39.4418 -39.4417 -39.4407 -39.4406 -38.2548 -38.2547 -38.2541 -38.2540 -38.2340 -38.2338 -38.2322 -38.2320 -2.8223 -2.8222 -2.8159 -2.8157 3.4902 3.4902 3.6377 3.6377 4.4937 4.4938 4.7623 4.7624 5.8375 5.8375 5.9876 5.9876 7.7207 7.7208 7.7731 7.7732 8.1934 8.1935 8.2306 8.2307 8.3840 8.3841 8.4049 8.4049 8.6596 8.6597 8.6926 8.6927 9.5035 9.5035 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 0.9129 0.9126 0.6935 0.6928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1525 ( 7871 PWs) bands (ev): -69.6223 -69.6223 -69.6200 -69.6200 -39.4406 -39.4400 -39.4390 -39.4389 -38.2551 -38.2544 -38.2524 -38.2523 -38.2303 -38.2303 -38.2297 -38.2297 -3.8953 -3.8951 -3.2118 -3.2091 3.6263 3.6472 4.8565 4.8746 5.1942 5.2205 5.4370 5.4639 5.6119 5.6183 5.6752 5.6830 7.8594 7.8611 7.9153 7.9260 8.1482 8.1729 8.1895 8.1950 8.5383 8.5743 9.8275 9.8410 10.1759 10.1787 10.3313 10.3396 10.7854 10.7915 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1525 ( 7897 PWs) bands (ev): -69.6238 -69.6238 -69.6214 -69.6214 -39.4412 -39.4402 -39.4398 -39.4396 -38.2554 -38.2543 -38.2530 -38.2528 -38.2314 -38.2313 -38.2309 -38.2309 -3.6012 -3.6010 -3.0187 -3.0140 3.7135 3.7552 4.3271 4.3356 4.8484 4.8654 5.4309 5.4514 5.6204 5.6311 5.7561 5.7718 7.6918 7.7019 7.9186 7.9361 8.1067 8.1405 8.1874 8.2014 8.4246 8.4713 9.0610 9.0757 9.5437 9.5742 9.6159 9.6194 10.3223 10.3274 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 0.3478 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1525 ( 7918 PWs) bands (ev): -69.6254 -69.6254 -69.6222 -69.6222 -39.4416 -39.4409 -39.4404 -39.4404 -38.2554 -38.2545 -38.2536 -38.2535 -38.2325 -38.2324 -38.2320 -38.2320 -3.2376 -3.2369 -2.8339 -2.8292 3.4442 3.4698 3.7896 3.8001 4.8811 4.8895 5.4681 5.4837 5.6644 5.6734 5.8205 5.8350 7.6023 7.6196 8.0112 8.0117 8.0264 8.0464 8.2110 8.2112 8.2635 8.2649 8.6452 8.6526 8.8654 8.8680 9.0520 9.0659 9.9002 9.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1525 ( 7906 PWs) bands (ev): -69.6243 -69.6243 -69.6218 -69.6218 -39.4416 -39.4406 -39.4402 -39.4401 -38.2555 -38.2543 -38.2533 -38.2533 -38.2324 -38.2323 -38.2316 -38.2314 -3.3580 -3.3576 -2.8848 -2.8796 3.6703 3.7036 4.0023 4.0153 4.8254 4.8494 5.2902 5.3190 5.5165 5.5438 5.8463 5.8598 7.6587 7.6696 7.9091 7.9455 8.0920 8.0997 8.1928 8.2081 8.3065 8.3147 8.7802 8.8044 8.8413 8.8757 9.3115 9.3243 9.9389 9.9944 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 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1525 ( 7918 PWs) bands (ev): -69.6247 -69.6247 -69.6226 -69.6226 -39.4419 -39.4411 -39.4408 -39.4404 -38.2553 -38.2545 -38.2538 -38.2537 -38.2334 -38.2332 -38.2323 -38.2321 -3.0512 -3.0500 -2.7777 -2.7741 3.4009 3.4118 3.6937 3.7024 4.9058 4.9177 5.2748 5.3039 5.5248 5.5524 5.8403 5.8604 7.6710 7.6937 7.9151 7.9349 8.0265 8.0714 8.0931 8.1252 8.2110 8.2292 8.3368 8.3501 8.7131 8.7469 9.0425 9.0615 9.4513 9.5121 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 0.9970 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4160 ev ! total energy = -466.60307960 Ry Harris-Foulkes estimate = -466.60307961 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.03032052 Ry hartree contribution = 168.11093847 Ry xc contribution = -78.80224414 Ry ewald contribution = -244.88117559 Ry smearing contrib. (-TS) = -0.00027781 Ry convergence has been achieved in 16 iterations Writing output data file MnTe.save init_run : 5.60s CPU 2.95s WALL ( 1 calls) electrons : 251.62s CPU 132.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 2.46s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 212.20s CPU 112.02s WALL ( 17 calls) sum_band : 35.47s CPU 18.60s WALL ( 17 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.08s WALL ( 17 calls) newd : 3.77s CPU 2.08s WALL ( 17 calls) mix_rho : 0.14s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.46s WALL ( 1225 calls) cegterg : 201.10s CPU 106.40s WALL ( 595 calls) Called by sum_band: sum_band:bec : 4.38s CPU 2.21s WALL ( 595 calls) addusdens : 0.82s CPU 0.58s WALL ( 17 calls) Called by *egterg: h_psi : 145.36s CPU 77.13s WALL ( 2214 calls) s_psi : 5.82s CPU 3.01s WALL ( 2214 calls) g_psi : 0.30s CPU 0.13s WALL ( 1584 calls) cdiaghg : 33.74s CPU 17.80s WALL ( 2144 calls) cegterg:over : 6.49s CPU 3.39s WALL ( 1584 calls) cegterg:upda : 5.50s CPU 2.89s WALL ( 1584 calls) cegterg:last : 1.74s CPU 1.00s WALL ( 609 calls) cdiaghg:chol : 2.02s CPU 1.02s WALL ( 2144 calls) cdiaghg:inve : 1.11s CPU 0.57s WALL ( 2144 calls) cdiaghg:para : 1.74s CPU 0.97s WALL ( 4288 calls) Called by h_psi: h_psi:vloc : 128.16s CPU 68.27s WALL ( 2214 calls) h_psi:vnl : 16.87s CPU 8.68s WALL ( 2214 calls) add_vuspsi : 9.82s CPU 5.03s WALL ( 2214 calls) General routines calbec : 9.49s CPU 4.97s WALL ( 2809 calls) fft : 0.29s CPU 0.15s WALL ( 325 calls) fftw : 146.90s CPU 78.08s WALL ( 361920 calls) Parallel routines fft_scatter : 52.13s CPU 27.47s WALL ( 362245 calls) PWSCF : 4m21.04s CPU 2m21.03s WALL This run was terminated on: 4:14:44 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=