Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:49:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 37 37 10 1803 1803 268 Max 38 38 11 1812 1812 275 Sum 1357 1357 379 65041 65041 9717 bravais-lattice index = 14 lattice parameter (alat) = 7.8289 a.u. unit-cell volume = 672.3753 (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)= 7.828946 celldm(2)= 1.000000 celldm(3)= 1.617973 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 1.617973 ) 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 0.618057 ) 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) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1545143), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3090287), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1545143), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3090287), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1545143), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3090287), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1545143), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3090287), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1545143), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3090287), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1545143), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3090287), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1545143), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3090287), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1545143), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3090287), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1545143), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1545143), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1545143), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1545143), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 65041 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 456, 50) NL pseudopotentials 0.47 Mb ( 228, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1805) G-vector shells 0.01 Mb ( 860) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 456, 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 2.8 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 1.5 total cpu time spent up to now is 11.3 secs total energy = -466.45500599 Ry Harris-Foulkes estimate = -466.64891512 Ry estimated scf accuracy < 0.29954438 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.9 secs total energy = -466.25087577 Ry Harris-Foulkes estimate = -466.66798107 Ry estimated scf accuracy < 1.35598765 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -466.24697392 Ry Harris-Foulkes estimate = -466.66693282 Ry estimated scf accuracy < 5.44412586 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 5.2 total cpu time spent up to now is 27.5 secs total energy = -466.32444340 Ry Harris-Foulkes estimate = -467.00351075 Ry estimated scf accuracy < 18.84615961 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 4.2 total cpu time spent up to now is 32.5 secs total energy = -466.53539375 Ry Harris-Foulkes estimate = -466.54622851 Ry estimated scf accuracy < 0.42862355 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.0 secs total energy = -466.53885352 Ry Harris-Foulkes estimate = -466.54011115 Ry estimated scf accuracy < 0.00805160 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.1 total cpu time spent up to now is 40.6 secs total energy = -466.53990584 Ry Harris-Foulkes estimate = -466.54027374 Ry estimated scf accuracy < 0.00228768 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -466.54009624 Ry Harris-Foulkes estimate = -466.54018696 Ry estimated scf accuracy < 0.00042558 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.5 total cpu time spent up to now is 48.2 secs total energy = -466.54014370 Ry Harris-Foulkes estimate = -466.54023291 Ry estimated scf accuracy < 0.01227249 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 51.7 secs total energy = -466.54015454 Ry Harris-Foulkes estimate = -466.54017329 Ry estimated scf accuracy < 0.00182934 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 55.2 secs total energy = -466.54016319 Ry Harris-Foulkes estimate = -466.54016357 Ry estimated scf accuracy < 0.00003238 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 4.2 total cpu time spent up to now is 59.4 secs total energy = -466.54016536 Ry Harris-Foulkes estimate = -466.54016539 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.4 total cpu time spent up to now is 64.9 secs total energy = -466.54016593 Ry Harris-Foulkes estimate = -466.54016594 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 68.4 secs total energy = -466.54016594 Ry Harris-Foulkes estimate = -466.54016594 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 71.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8125 PWs) bands (ev): -69.9860 -69.9860 -69.9848 -69.9848 -39.7808 -39.7808 -39.7757 -39.7757 -38.6231 -38.6231 -38.6132 -38.6132 -38.5243 -38.5243 -38.5227 -38.5227 -4.0137 -4.0137 -2.8218 -2.8218 2.8481 2.8481 5.5012 5.5012 5.8044 5.8044 7.0852 7.0852 7.0908 7.0908 7.6346 7.6346 7.6459 7.6459 7.7468 7.7468 7.7943 7.7943 8.0208 8.0208 8.1556 8.1556 8.2255 8.2255 8.2528 8.2528 8.8296 8.8296 10.2513 10.2513 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 0.9900 0.9900 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1545 ( 8070 PWs) bands (ev): -69.9855 -69.9855 -69.9787 -69.9787 -39.7800 -39.7800 -39.7764 -39.7764 -38.6215 -38.6215 -38.6146 -38.6146 -38.5241 -38.5241 -38.5228 -38.5228 -3.8772 -3.8772 -3.0504 -3.0504 3.3841 3.3841 5.6523 5.6523 5.9530 5.9530 6.2394 6.2394 6.8166 6.8166 7.0404 7.0404 7.6354 7.6354 7.7325 7.7325 7.7345 7.7345 8.0916 8.0916 8.1001 8.1001 8.5469 8.5469 8.6221 8.6221 8.8952 8.8952 10.0443 10.0443 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 0.0000-0.3090 ( 8148 PWs) bands (ev): -69.9875 -69.9875 -69.9863 -69.9863 -39.7783 -39.7783 -39.7782 -39.7782 -38.6183 -38.6183 -38.6181 -38.6181 -38.5236 -38.5236 -38.5236 -38.5236 -3.5066 -3.5066 -3.5066 -3.5066 4.7102 4.7102 4.7102 4.7102 6.0862 6.0862 6.0862 6.0862 6.3701 6.3701 6.3701 6.3701 7.8868 7.8868 7.8869 7.8869 7.8934 7.8934 7.8936 7.8936 7.9913 7.9913 7.9914 7.9914 9.4349 9.4349 9.4350 9.4350 9.7475 9.7475 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 0.1650-0.0000 ( 8093 PWs) bands (ev): -69.9849 -69.9849 -69.9824 -69.9824 -39.7809 -39.7809 -39.7757 -39.7757 -38.6231 -38.6231 -38.6132 -38.6132 -38.5244 -38.5244 -38.5229 -38.5229 -3.8591 -3.8591 -2.7618 -2.7618 3.0704 3.0704 5.2933 5.2933 5.7184 5.7184 6.0195 6.0195 6.8159 6.8159 7.0897 7.0897 7.2492 7.2492 7.8203 7.8203 7.9553 7.9553 8.1680 8.1680 8.2287 8.2287 8.2574 8.2574 8.8047 8.8047 8.8815 8.8815 9.6204 9.6204 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 0.9999 0.9999 0.9874 0.9874 0.9045 0.9045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1545 ( 8114 PWs) bands (ev): -69.9857 -69.9857 -69.9843 -69.9843 -39.7801 -39.7801 -39.7765 -39.7765 -38.6217 -38.6217 -38.6147 -38.6147 -38.5242 -38.5242 -38.5231 -38.5231 -3.7305 -3.7305 -2.9667 -2.9667 3.5173 3.5173 5.4484 5.4484 5.5931 5.5931 5.8541 5.8541 6.4670 6.4670 6.7379 6.7379 7.5449 7.5449 7.7888 7.7888 8.0169 8.0169 8.0976 8.0976 8.2821 8.2821 8.4418 8.4418 8.5634 8.5634 8.8036 8.8036 9.5246 9.5246 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 0.6076 0.6076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3090 ( 8112 PWs) bands (ev): -69.9856 -69.9856 -69.9845 -69.9845 -39.7784 -39.7784 -39.7782 -39.7782 -38.6183 -38.6183 -38.6181 -38.6181 -38.5237 -38.5237 -38.5236 -38.5236 -3.3844 -3.3844 -3.3844 -3.3844 4.5612 4.5612 4.5612 4.5612 5.8971 5.8971 5.8971 5.8971 6.2383 6.2383 6.2384 6.2384 7.8089 7.8089 7.8090 7.8090 7.9281 7.9281 7.9282 7.9282 8.1874 8.1874 8.1875 8.1875 9.0431 9.0431 9.0432 9.0432 9.5130 9.5130 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 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 8087 PWs) bands (ev): -69.9843 -69.9843 -69.9829 -69.9829 -39.7810 -39.7810 -39.7759 -39.7759 -38.6231 -38.6231 -38.6133 -38.6133 -38.5249 -38.5249 -38.5233 -38.5233 -3.4477 -3.4477 -2.6390 -2.6390 3.6792 3.6792 4.2519 4.2519 4.8885 4.8885 5.6600 5.6600 6.1026 6.1026 6.4661 6.4661 7.1733 7.1733 7.9668 7.9668 8.0596 8.0596 8.1176 8.1176 8.2695 8.2695 8.3233 8.3233 8.7057 8.7057 8.9203 8.9203 9.5258 9.5258 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 0.7959 0.7959 0.0694 0.0694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1545 ( 8131 PWs) bands (ev): -69.9870 -69.9870 -69.9855 -69.9855 -39.7803 -39.7803 -39.7767 -39.7767 -38.6218 -38.6218 -38.6148 -38.6148 -38.5248 -38.5248 -38.5236 -38.5236 -3.3454 -3.3454 -2.7772 -2.7772 3.7032 3.7032 4.2890 4.2890 5.0376 5.0376 5.7489 5.7489 6.0280 6.0280 6.3441 6.3441 7.3342 7.3342 7.9057 7.9057 7.9645 7.9645 8.1635 8.1635 8.2404 8.2404 8.5668 8.5668 8.6571 8.6571 8.7288 8.7288 9.3851 9.3851 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 0.9999 0.9999 0.9707 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3090 ( 8142 PWs) bands (ev): -69.9875 -69.9875 -69.9864 -69.9864 -39.7786 -39.7786 -39.7784 -39.7784 -38.6185 -38.6185 -38.6182 -38.6182 -38.5242 -38.5242 -38.5241 -38.5241 -3.0788 -3.0788 -3.0788 -3.0788 3.9530 3.9530 3.9530 3.9530 5.6546 5.6546 5.6546 5.6546 6.0484 6.0484 6.0485 6.0485 7.6430 7.6430 7.6430 7.6430 8.0365 8.0365 8.0366 8.0366 8.3697 8.3697 8.3698 8.3698 8.8317 8.8317 8.8318 8.8318 9.2438 9.2438 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 0.0025 0.0025 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8134 PWs) bands (ev): -69.9879 -69.9879 -69.9853 -69.9853 -39.7812 -39.7812 -39.7761 -39.7761 -38.6233 -38.6233 -38.6134 -38.6134 -38.5253 -38.5253 -38.5237 -38.5237 -2.9701 -2.9701 -2.6172 -2.6172 3.1707 3.1707 4.2986 4.2986 4.6978 4.6978 5.4460 5.4460 5.6784 5.6784 6.0939 6.0939 7.0638 7.0638 7.9514 7.9514 8.0425 8.0425 8.1509 8.1509 8.2154 8.2154 8.3279 8.3279 8.4404 8.4404 8.6805 8.6805 9.4812 9.4812 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 0.9952 0.9952 0.0505 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1545 ( 8129 PWs) bands (ev): -69.9869 -69.9869 -69.9856 -69.9856 -39.7804 -39.7804 -39.7768 -39.7768 -38.6219 -38.6219 -38.6149 -38.6149 -38.5251 -38.5251 -38.5239 -38.5239 -2.9175 -2.9175 -2.6671 -2.6671 3.1475 3.1475 3.8038 3.8038 5.1283 5.1283 5.5816 5.5816 5.7994 5.7994 6.0413 6.0413 7.2322 7.2322 7.8824 7.8824 8.1255 8.1255 8.1947 8.1947 8.2535 8.2535 8.3747 8.3747 8.4275 8.4275 8.8250 8.8250 9.6217 9.6217 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 0.9990 0.9990 0.9267 0.9267 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3090 ( 8148 PWs) bands (ev): -69.9878 -69.9878 -69.9866 -69.9866 -39.7787 -39.7787 -39.7786 -39.7786 -38.6185 -38.6185 -38.6183 -38.6183 -38.5246 -38.5246 -38.5245 -38.5245 -2.7911 -2.7911 -2.7911 -2.7911 3.3113 3.3113 3.3113 3.3113 5.5628 5.5628 5.5628 5.5628 5.9283 5.9283 5.9284 5.9284 7.6063 7.6063 7.6063 7.6063 8.1979 8.1979 8.1979 8.1979 8.2755 8.2755 8.2756 8.2756 8.9792 8.9792 8.9793 8.9793 9.2941 9.2941 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 0.9987 0.9987 0.9987 0.9987 0.7151 0.7151 0.7142 0.7142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8105 PWs) bands (ev): -69.9859 -69.9859 -69.9834 -69.9834 -39.7810 -39.7810 -39.7759 -39.7759 -38.6231 -38.6231 -38.6133 -38.6133 -38.5249 -38.5249 -38.5232 -38.5232 -3.5753 -3.5753 -2.6683 -2.6683 3.4905 3.4905 4.8802 4.8802 4.9263 4.9263 5.5664 5.5664 6.1757 6.1757 6.4821 6.4821 7.3237 7.3237 7.9325 7.9325 8.0932 8.0932 8.1455 8.1455 8.2351 8.2351 8.3534 8.3534 8.7602 8.7602 9.3170 9.3170 9.5081 9.5081 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 0.9799 0.9799 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1545 ( 8115 PWs) bands (ev): -69.9860 -69.9860 -69.9846 -69.9846 -39.7803 -39.7803 -39.7766 -39.7766 -38.6218 -38.6218 -38.6147 -38.6147 -38.5246 -38.5246 -38.5234 -38.5234 -3.4636 -3.4636 -2.8282 -2.8282 3.7102 3.7102 4.6886 4.6886 5.1648 5.1648 5.6655 5.6655 6.0470 6.0470 6.3532 6.3532 7.5424 7.5424 7.7913 7.7913 8.0020 8.0020 8.1183 8.1183 8.2650 8.2650 8.5439 8.5439 8.7612 8.7612 8.8573 8.8573 9.1827 9.1827 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 0.8448 0.8448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3090 ( 8110 PWs) bands (ev): -69.9857 -69.9857 -69.9845 -69.9845 -39.7785 -39.7785 -39.7784 -39.7784 -38.6184 -38.6184 -38.6181 -38.6181 -38.5240 -38.5240 -38.5240 -38.5240 -3.1693 -3.1693 -3.1690 -3.1690 4.1957 4.1957 4.2035 4.2035 5.6808 5.6808 5.6947 5.6947 6.0091 6.0091 6.0176 6.0176 7.7468 7.7468 7.7760 7.7760 7.9263 7.9263 7.9479 7.9479 8.4012 8.4012 8.4462 8.4462 8.6336 8.6336 8.6474 8.6474 9.3231 9.3231 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 8135 PWs) bands (ev): -69.9874 -69.9874 -69.9857 -69.9857 -39.7812 -39.7812 -39.7760 -39.7760 -38.6233 -38.6233 -38.6134 -38.6134 -38.5253 -38.5253 -38.5237 -38.5237 -3.1223 -3.1223 -2.5836 -2.5836 3.6324 3.6324 4.1874 4.1874 4.5992 4.5992 5.3354 5.3354 5.6154 5.6154 5.9324 5.9324 7.4177 7.4177 8.0155 8.0155 8.0733 8.0733 8.1752 8.1752 8.2537 8.2537 8.2972 8.2972 8.5803 8.5803 8.9145 8.9145 9.5062 9.5062 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 0.9997 0.9997 0.9256 0.9256 0.3366 0.3366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1545 ( 8110 PWs) bands (ev): -69.9857 -69.9857 -69.9844 -69.9844 -39.7804 -39.7804 -39.7768 -39.7768 -38.6218 -38.6218 -38.6148 -38.6148 -38.5250 -38.5250 -38.5238 -38.5238 -3.0483 -3.0483 -2.6675 -2.6675 3.5738 3.5738 3.9155 3.9155 5.0064 5.0064 5.4248 5.4248 5.5767 5.5767 5.9668 5.9668 7.5215 7.5215 7.8683 7.8683 8.0313 8.0313 8.2107 8.2107 8.2393 8.2393 8.4353 8.4353 8.4951 8.4951 8.9437 8.9437 9.1796 9.1796 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 0.9966 0.9966 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3090 ( 8126 PWs) bands (ev): -69.9866 -69.9866 -69.9854 -69.9854 -39.7787 -39.7787 -39.7785 -39.7785 -38.6185 -38.6185 -38.6182 -38.6182 -38.5245 -38.5245 -38.5244 -38.5244 -2.8635 -2.8635 -2.8624 -2.8624 3.6337 3.6337 3.6487 3.6487 5.2898 5.2898 5.3576 5.3576 5.8150 5.8150 5.8943 5.8943 7.6984 7.6984 7.7102 7.7102 8.0880 8.0880 8.0980 8.0980 8.2940 8.2940 8.3053 8.3053 8.6633 8.6633 8.6763 8.6763 9.4608 9.4608 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 0.3916 0.3916 0.2197 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 8116 PWs) bands (ev): -69.9863 -69.9863 -69.9846 -69.9846 -39.7812 -39.7812 -39.7761 -39.7761 -38.6233 -38.6233 -38.6134 -38.6134 -38.5254 -38.5254 -38.5238 -38.5238 -2.8030 -2.8030 -2.6303 -2.6303 3.1083 3.1083 4.2988 4.2988 5.0179 5.0179 5.1851 5.1851 5.3338 5.3338 5.5710 5.5710 7.4671 7.4671 7.9574 7.9574 8.1094 8.1094 8.1430 8.1430 8.2032 8.2032 8.3307 8.3307 8.3884 8.3884 8.8291 8.8291 9.3718 9.3718 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 0.9980 0.0415 0.0415 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1545 ( 8134 PWs) bands (ev): -69.9877 -69.9877 -69.9853 -69.9853 -39.7805 -39.7805 -39.7769 -39.7769 -38.6219 -38.6219 -38.6149 -38.6149 -38.5252 -38.5252 -38.5241 -38.5241 -2.7740 -2.7740 -2.6514 -2.6514 3.1412 3.1412 3.8635 3.8635 4.9473 4.9473 5.3332 5.3332 5.5802 5.5802 5.7204 5.7204 7.5233 7.5233 7.9063 7.9063 8.0798 8.0798 8.1975 8.1975 8.2729 8.2729 8.3128 8.3128 8.3900 8.3900 9.0964 9.0964 9.1171 9.1171 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 0.9987 0.9987 0.7527 0.7527 0.1390 0.1390 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3090 ( 8130 PWs) bands (ev): -69.9868 -69.9868 -69.9856 -69.9856 -39.7787 -39.7787 -39.7786 -39.7786 -38.6185 -38.6185 -38.6183 -38.6183 -38.5246 -38.5246 -38.5246 -38.5246 -2.7094 -2.7094 -2.7080 -2.7080 3.3500 3.3500 3.3683 3.3683 5.0939 5.0939 5.1622 5.1622 5.7829 5.7829 5.8742 5.8742 7.7125 7.7125 7.7220 7.7220 8.1591 8.1591 8.1735 8.1735 8.2571 8.2571 8.2634 8.2634 8.6454 8.6454 8.6712 8.6712 9.7719 9.7720 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 0.9999 0.9999 0.9998 0.9998 0.9064 0.9064 0.8591 0.8591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 8135 PWs) bands (ev): -69.9872 -69.9872 -69.9860 -69.9860 -39.7813 -39.7813 -39.7762 -39.7762 -38.6233 -38.6233 -38.6135 -38.6135 -38.5255 -38.5255 -38.5238 -38.5238 -2.7763 -2.7763 -2.5856 -2.5856 3.2851 3.2851 4.2502 4.2502 4.7172 4.7172 5.0249 5.0249 5.2586 5.2586 5.5647 5.5647 7.6598 7.6598 8.0585 8.0585 8.0690 8.0690 8.1329 8.1329 8.1776 8.1776 8.3056 8.3056 8.5540 8.5540 9.0505 9.0505 9.0821 9.0821 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 0.9997 0.2153 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1545 ( 8146 PWs) bands (ev): -69.9883 -69.9883 -69.9861 -69.9861 -39.7805 -39.7805 -39.7769 -39.7769 -38.6219 -38.6219 -38.6150 -38.6150 -38.5253 -38.5253 -38.5241 -38.5241 -2.7457 -2.7457 -2.6105 -2.6105 3.4153 3.4153 3.9698 3.9698 4.4815 4.4815 4.9769 4.9769 5.4724 5.4724 5.7166 5.7166 7.7250 7.7250 7.9189 7.9189 8.0182 8.0182 8.1876 8.1876 8.2340 8.2340 8.3103 8.3103 8.4481 8.4481 8.7628 8.7628 9.3252 9.3252 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 0.9994 0.9994 0.9815 0.9815 0.1631 0.1631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3090 ( 8122 PWs) bands (ev): -69.9864 -69.9864 -69.9852 -69.9852 -39.7788 -39.7788 -39.7786 -39.7786 -38.6185 -38.6185 -38.6183 -38.6183 -38.5247 -38.5247 -38.5246 -38.5246 -2.6764 -2.6764 -2.6742 -2.6742 3.6556 3.6556 3.6970 3.6970 4.4947 4.4947 4.5239 4.5239 5.7660 5.7660 5.8450 5.8450 7.8321 7.8321 7.8392 7.8392 8.0606 8.0606 8.0713 8.0713 8.2811 8.2811 8.3028 8.3028 8.5121 8.5121 8.5565 8.5565 9.9589 9.9589 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 0.6236 0.6236 0.2528 0.2528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1545 ( 8114 PWs) bands (ev): -69.9857 -69.9857 -69.9843 -69.9843 -39.7801 -39.7801 -39.7765 -39.7765 -38.6217 -38.6217 -38.6147 -38.6147 -38.5242 -38.5242 -38.5231 -38.5231 -3.7305 -3.7305 -2.9667 -2.9667 3.5173 3.5173 5.4484 5.4484 5.5931 5.5931 5.8541 5.8541 6.4670 6.4670 6.7379 6.7379 7.5449 7.5449 7.7888 7.7888 8.0169 8.0169 8.0976 8.0976 8.2821 8.2821 8.4418 8.4418 8.5634 8.5634 8.8037 8.8037 9.5246 9.5246 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 0.6075 0.6075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1545 ( 8131 PWs) bands (ev): -69.9871 -69.9871 -69.9855 -69.9855 -39.7803 -39.7803 -39.7767 -39.7767 -38.6218 -38.6218 -38.6148 -38.6148 -38.5248 -38.5248 -38.5236 -38.5236 -3.3454 -3.3454 -2.7772 -2.7772 3.7032 3.7032 4.2890 4.2890 5.0376 5.0376 5.7489 5.7489 6.0280 6.0280 6.3441 6.3441 7.3343 7.3343 7.9057 7.9057 7.9644 7.9644 8.1635 8.1635 8.2403 8.2403 8.5668 8.5668 8.6572 8.6572 8.7288 8.7288 9.3852 9.3852 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 0.9999 0.9999 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1545 ( 8129 PWs) bands (ev): -69.9869 -69.9869 -69.9856 -69.9856 -39.7804 -39.7804 -39.7768 -39.7768 -38.6219 -38.6219 -38.6149 -38.6149 -38.5251 -38.5251 -38.5239 -38.5239 -2.9175 -2.9175 -2.6671 -2.6671 3.1475 3.1475 3.8038 3.8038 5.1283 5.1283 5.5817 5.5817 5.7994 5.7994 6.0413 6.0413 7.2322 7.2322 7.8824 7.8824 8.1254 8.1254 8.1946 8.1946 8.2535 8.2535 8.3748 8.3748 8.4275 8.4275 8.8250 8.8250 9.6217 9.6217 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 0.9990 0.9990 0.9268 0.9268 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1545 ( 8110 PWs) bands (ev): -69.9857 -69.9857 -69.9844 -69.9844 -39.7804 -39.7804 -39.7768 -39.7768 -38.6218 -38.6218 -38.6148 -38.6148 -38.5250 -38.5250 -38.5238 -38.5238 -3.0483 -3.0483 -2.6675 -2.6675 3.5738 3.5738 3.9155 3.9155 5.0064 5.0064 5.4248 5.4248 5.5767 5.5767 5.9668 5.9668 7.5215 7.5215 7.8683 7.8683 8.0312 8.0312 8.2107 8.2107 8.2393 8.2393 8.4353 8.4353 8.4952 8.4952 8.9436 8.9436 9.1796 9.1796 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 0.9966 0.9966 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2880 ev ! total energy = -466.54016593 Ry Harris-Foulkes estimate = -466.54016594 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -301.68814753 Ry hartree contribution = 162.97855480 Ry xc contribution = -78.27076272 Ry ewald contribution = -249.55880842 Ry smearing contrib. (-TS) = -0.00100207 Ry convergence has been achieved in 15 iterations Writing output data file MnTe.save init_run : 1.54s CPU 1.61s WALL ( 1 calls) electrons : 68.19s CPU 69.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.29s CPU 58.04s WALL ( 16 calls) sum_band : 9.91s CPU 10.05s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 0.89s CPU 0.92s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 924 calls) cegterg : 53.26s CPU 53.85s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.98s WALL ( 448 calls) addusdens : 0.41s CPU 0.42s WALL ( 16 calls) Called by *egterg: h_psi : 39.50s CPU 39.86s WALL ( 1706 calls) s_psi : 1.38s CPU 1.36s WALL ( 1706 calls) g_psi : 0.10s CPU 0.09s WALL ( 1230 calls) cdiaghg : 8.12s CPU 8.12s WALL ( 1650 calls) cegterg:over : 1.46s CPU 1.60s WALL ( 1230 calls) cegterg:upda : 1.41s CPU 1.51s WALL ( 1230 calls) cegterg:last : 0.59s CPU 0.51s WALL ( 448 calls) cdiaghg:chol : 0.54s CPU 0.49s WALL ( 1650 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 1650 calls) cdiaghg:para : 0.46s CPU 0.46s WALL ( 3300 calls) Called by h_psi: h_psi:vloc : 35.34s CPU 35.62s WALL ( 1706 calls) h_psi:vnl : 3.94s CPU 4.06s WALL ( 1706 calls) add_vuspsi : 2.02s CPU 2.02s WALL ( 1706 calls) General routines calbec : 2.61s CPU 2.73s WALL ( 2154 calls) fft : 0.08s CPU 0.10s WALL ( 306 calls) fftw : 40.66s CPU 40.89s WALL ( 263084 calls) Parallel routines fft_scatter : 13.44s CPU 13.39s WALL ( 263390 calls) PWSCF : 1m12.66s CPU 1m14.70s WALL This run was terminated on: 20:50:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=