Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:18 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 38 29 8 1492 1005 156 Max 39 30 9 1499 1022 161 Sum 1387 1073 311 53833 36555 5717 bravais-lattice index = 14 lattice parameter (alat) = 7.2736 a.u. unit-cell volume = 868.2804 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.273555 celldm(2)= 1.387373 celldm(3)= 1.626396 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.387373 0.000000 ) a(3) = ( 0.000000 0.000000 1.626396 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.720787 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614856 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6936867 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8131982 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6936867 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8131982 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6936867 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8131982 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6936867 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8131982 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1537141), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3074281), wk = 0.0071429 k( 4) = ( 0.0000000 0.1441573 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1441573 0.1537141), wk = 0.0285714 k( 6) = ( 0.0000000 0.1441573 -0.3074281), wk = 0.0142857 k( 7) = ( 0.0000000 0.2883146 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2883146 0.1537141), wk = 0.0285714 k( 9) = ( 0.0000000 0.2883146 -0.3074281), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1537141), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3074281), wk = 0.0142857 k( 13) = ( 0.1428571 0.1441573 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1441573 0.1537141), wk = 0.0571429 k( 15) = ( 0.1428571 0.1441573 -0.3074281), wk = 0.0285714 k( 16) = ( 0.1428571 0.2883146 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2883146 0.1537141), wk = 0.0571429 k( 18) = ( 0.1428571 0.2883146 -0.3074281), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1537141), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3074281), wk = 0.0142857 k( 22) = ( 0.2857143 0.1441573 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1441573 0.1537141), wk = 0.0571429 k( 24) = ( 0.2857143 0.1441573 -0.3074281), wk = 0.0285714 k( 25) = ( 0.2857143 0.2883146 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2883146 0.1537141), wk = 0.0571429 k( 27) = ( 0.2857143 0.2883146 -0.3074281), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1537141), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3074281), wk = 0.0142857 k( 31) = ( 0.4285714 0.1441573 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1441573 0.1537141), wk = 0.0571429 k( 33) = ( 0.4285714 0.1441573 -0.3074281), wk = 0.0285714 k( 34) = ( 0.4285714 0.2883146 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2883146 0.1537141), wk = 0.0571429 k( 36) = ( 0.4285714 0.2883146 -0.3074281), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 53833 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 36555 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 266, 48) NL pseudopotentials 0.41 Mb ( 133, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1494) G-vector shells 0.01 Mb ( 766) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 266, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 39.99806, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 7.9 secs total energy = -235.42257215 Ry Harris-Foulkes estimate = -236.89080157 Ry estimated scf accuracy < 1.75140965 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 5.8 total cpu time spent up to now is 14.1 secs total energy = -233.41017095 Ry Harris-Foulkes estimate = -242.58683092 Ry estimated scf accuracy < 45.09238238 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.5 secs total energy = -236.69993205 Ry Harris-Foulkes estimate = -236.73893634 Ry estimated scf accuracy < 0.11501546 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.6 secs total energy = -236.71241136 Ry Harris-Foulkes estimate = -236.74763890 Ry estimated scf accuracy < 0.18213276 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -236.72948084 Ry Harris-Foulkes estimate = -236.72973224 Ry estimated scf accuracy < 0.00069998 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 5.1 total cpu time spent up to now is 33.0 secs total energy = -236.73066973 Ry Harris-Foulkes estimate = -236.73081886 Ry estimated scf accuracy < 0.00154877 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.8 secs total energy = -236.73059089 Ry Harris-Foulkes estimate = -236.73069658 Ry estimated scf accuracy < 0.00054436 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.3 total cpu time spent up to now is 39.1 secs total energy = -236.73065298 Ry Harris-Foulkes estimate = -236.73066487 Ry estimated scf accuracy < 0.00006450 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.8 total cpu time spent up to now is 42.7 secs total energy = -236.73066231 Ry Harris-Foulkes estimate = -236.73066248 Ry estimated scf accuracy < 0.00000225 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 3.8 total cpu time spent up to now is 47.1 secs total energy = -236.73066274 Ry Harris-Foulkes estimate = -236.73066292 Ry estimated scf accuracy < 0.00000131 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 1.1 total cpu time spent up to now is 50.0 secs total energy = -236.73066281 Ry Harris-Foulkes estimate = -236.73066282 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 4.0 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4555 PWs) bands (ev): -4.4585 -4.4585 -1.9434 -1.9434 -1.4963 -1.4963 -0.9307 -0.9307 3.0387 3.0387 4.1915 4.1915 5.4383 5.4383 5.7449 5.7449 6.4675 6.4675 6.8195 6.8195 6.8528 6.8528 7.0871 7.0871 7.1832 7.1832 8.3770 8.3770 8.6912 8.6912 8.7236 8.7236 8.8130 8.8130 8.8320 8.8320 9.1847 9.1847 9.5094 9.5094 10.2027 10.2027 11.1708 11.1708 12.0437 12.0437 12.4144 12.4144 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 k = 0.0000 0.0000 0.1537 ( 4574 PWs) bands (ev): -4.2501 -4.2501 -2.7483 -2.7483 -0.9897 -0.9897 -0.8768 -0.8768 3.2593 3.2593 4.4821 4.4821 4.9936 4.9936 5.8425 5.8425 6.1739 6.1739 6.7059 6.7059 6.9203 6.9203 7.2707 7.2707 7.8912 7.8912 8.3077 8.3077 8.5155 8.5155 8.5490 8.5490 8.7997 8.7997 8.9396 8.9396 9.0591 9.0591 9.5554 9.5554 10.1985 10.1985 10.5967 10.5967 11.7319 11.7319 12.0448 12.0448 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 k = 0.0000 0.0000-0.3074 ( 4558 PWs) bands (ev): -3.6486 -3.6486 -3.6486 -3.6486 -0.8059 -0.8059 -0.8059 -0.8059 3.8597 3.8597 3.8597 3.8597 5.5263 5.5263 5.5263 5.5263 6.7901 6.7901 6.7901 6.7901 6.9061 6.9061 6.9061 6.9061 7.7346 7.7346 7.7346 7.7346 8.6931 8.6931 8.6931 8.6931 8.8439 8.8439 8.8439 8.8439 9.2941 9.2941 9.2941 9.2941 10.2966 10.2966 10.2966 10.2966 11.7220 11.7220 11.7220 11.7220 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 k = 0.0000 0.1442-0.0000 ( 4570 PWs) bands (ev): -4.2656 -4.2656 -2.0095 -2.0095 -1.4661 -1.4661 -1.4219 -1.4219 3.6928 3.6928 4.0686 4.0686 4.2290 4.2290 6.4548 6.4548 6.5759 6.5759 6.9596 6.9596 7.0150 7.0150 7.3027 7.3027 7.7445 7.7445 8.5271 8.5271 8.5769 8.5769 8.7474 8.7474 8.7990 8.7990 8.8167 8.8167 9.0644 9.0644 9.8103 9.8103 10.3572 10.3572 11.2247 11.2247 11.7378 11.7378 11.8283 11.8283 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 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1442 0.1537 ( 4573 PWs) bands (ev): -4.0607 -4.0607 -2.6188 -2.6188 -1.5066 -1.5066 -1.0992 -1.0992 3.8163 3.8163 4.0386 4.0386 4.9635 4.9635 6.3759 6.3759 6.5215 6.5215 6.7241 6.7241 6.9031 6.9031 7.4567 7.4567 7.6481 7.6481 8.4247 8.4247 8.5498 8.5498 8.6773 8.6773 8.7762 8.7762 8.8441 8.8441 8.9277 8.9277 9.6717 9.6717 10.5435 10.5435 10.6530 10.6530 11.6248 11.6248 11.7333 11.7333 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 k = 0.0000 0.1442-0.3074 ( 4588 PWs) bands (ev): -3.4731 -3.4731 -3.4731 -3.4731 -1.2373 -1.2373 -1.2373 -1.2373 4.0882 4.0882 4.0882 4.0882 5.9987 5.9987 5.9987 5.9987 6.6543 6.6543 6.6543 6.6543 6.8070 6.8070 6.8070 6.8070 7.9524 7.9524 7.9524 7.9524 8.5050 8.5050 8.5050 8.5050 8.8307 8.8307 8.8307 8.8307 9.2314 9.2314 9.2314 9.2314 10.4063 10.4063 10.4063 10.4063 11.7478 11.7478 11.7478 11.7478 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 k = 0.0000 0.2883-0.0000 ( 4566 PWs) bands (ev): -3.6995 -3.6995 -2.8208 -2.8208 -1.5207 -1.5207 -1.4423 -1.4423 3.2646 3.2646 3.3752 3.3752 5.9100 5.9100 6.5388 6.5388 6.7200 6.7200 6.9361 6.9361 7.1057 7.1057 7.8126 7.8126 7.8436 7.8436 8.2898 8.2898 8.7100 8.7100 8.7650 8.7650 8.8210 8.8210 8.9096 8.9096 9.2257 9.2257 9.8595 9.8595 10.7257 10.7257 10.8406 10.8406 11.3000 11.3000 11.6635 11.6635 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 0.6452 0.6452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883 0.1537 ( 4557 PWs) bands (ev): -3.5082 -3.5082 -2.6974 -2.6974 -2.0464 -2.0464 -1.5612 -1.5612 3.6407 3.6407 4.0828 4.0828 5.6716 5.6716 6.5507 6.5507 6.6928 6.6928 6.8152 6.8152 7.2228 7.2228 7.9283 7.9283 8.0169 8.0169 8.1596 8.1596 8.4853 8.4853 8.6475 8.6475 8.7201 8.7201 8.8215 8.8215 9.0130 9.0130 9.5553 9.5553 10.4954 10.4954 10.9909 10.9909 11.2951 11.2951 11.4294 11.4294 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 k = 0.0000 0.2883-0.3074 ( 4574 PWs) bands (ev): -2.9861 -2.9861 -2.9861 -2.9861 -2.0688 -2.0688 -2.0688 -2.0688 4.5302 4.5302 4.5302 4.5302 5.8224 5.8224 5.8224 5.8224 6.6197 6.6197 6.6197 6.6197 7.5710 7.5710 7.5710 7.5710 8.2797 8.2797 8.2797 8.2797 8.4940 8.4940 8.4940 8.4940 8.7565 8.7565 8.7565 8.7565 9.0084 9.0084 9.0084 9.0084 10.3276 10.3276 10.3276 10.3276 11.3699 11.3699 11.3699 11.3699 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 k = 0.1429-0.0000-0.0000 ( 4581 PWs) bands (ev): -4.2956 -4.2956 -1.9413 -1.9413 -1.3972 -1.3972 -0.8740 -0.8740 3.2287 3.2287 4.1955 4.1955 5.3350 5.3350 5.7900 5.7900 5.9334 5.9334 6.6093 6.6093 6.7497 6.7497 6.9787 6.9787 7.2559 7.2559 7.9874 7.9874 8.4768 8.4768 8.6422 8.6422 8.6966 8.6966 8.7433 8.7433 9.2752 9.2752 9.5953 9.5953 10.3069 10.3069 10.7463 10.7463 11.3563 11.3563 11.9392 11.9392 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 k = 0.1429-0.0000 0.1537 ( 4566 PWs) bands (ev): -4.0918 -4.0918 -2.6488 -2.6488 -0.9838 -0.9838 -0.8347 -0.8347 3.4384 3.4384 4.6092 4.6092 5.0804 5.0804 5.3709 5.3709 5.9995 5.9995 6.3105 6.3105 6.6669 6.6669 7.3541 7.3541 7.5387 7.5387 7.9861 7.9861 8.4711 8.4711 8.5282 8.5282 8.7369 8.7369 9.0012 9.0012 9.1915 9.1915 9.5115 9.5115 10.3575 10.3575 10.8164 10.8164 11.2321 11.2321 11.4167 11.4167 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 k = 0.1429-0.0000-0.3074 ( 4570 PWs) bands (ev): -3.5075 -3.5075 -3.5072 -3.5072 -0.7994 -0.7994 -0.7966 -0.7966 3.9889 3.9889 4.0204 4.0204 5.4579 5.4579 5.4626 5.4626 6.2135 6.2135 6.2249 6.2249 6.7074 6.7074 6.7529 6.7529 7.6102 7.6102 7.7404 7.7404 8.5595 8.5595 8.5722 8.5722 8.8888 8.8888 8.9182 8.9182 9.3786 9.3786 9.4044 9.4044 10.6202 10.6202 10.6722 10.6722 11.2792 11.2792 11.4166 11.4166 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 k = 0.1429 0.1442-0.0000 ( 4565 PWs) bands (ev): -4.1065 -4.1065 -1.9910 -1.9910 -1.3781 -1.3781 -1.3369 -1.3369 3.8185 3.8185 4.1577 4.1577 4.2924 4.2924 5.7317 5.7317 6.4980 6.4980 6.8285 6.8285 6.9443 6.9443 7.1259 7.1259 7.6424 7.6424 7.9756 7.9756 8.4734 8.4734 8.5420 8.5420 8.7575 8.7575 8.8699 8.8699 9.2497 9.2497 9.6182 9.6182 10.5295 10.5295 10.8097 10.8097 11.0446 11.0446 11.5629 11.5630 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 k = 0.1429 0.1442 0.1537 ( 4570 PWs) bands (ev): -3.9066 -3.9066 -2.5286 -2.5286 -1.4237 -1.4237 -1.0700 -1.0700 3.9460 3.9460 4.1093 4.1093 4.8076 4.8076 6.0050 6.0050 6.2854 6.2854 6.5525 6.5525 6.8759 6.8759 7.1888 7.1888 7.3917 7.3917 7.9910 7.9910 8.4669 8.4669 8.6115 8.6115 8.7871 8.7871 8.9542 8.9542 9.1112 9.1112 9.5309 9.5309 10.5570 10.5570 10.7456 10.7456 11.0650 11.0650 11.2636 11.2636 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 k = 0.1429 0.1442-0.3074 ( 4568 PWs) bands (ev): -3.3375 -3.3375 -3.3371 -3.3371 -1.1888 -1.1888 -1.1869 -1.1869 4.0805 4.0805 4.1087 4.1087 5.8701 5.8701 5.9460 5.9460 6.1256 6.1256 6.1800 6.1800 6.8239 6.8239 6.8694 6.8694 7.6557 7.6557 7.7400 7.7400 8.3979 8.3979 8.4008 8.4008 8.8927 8.8927 8.9110 8.9110 9.3141 9.3141 9.3351 9.3351 10.4897 10.4897 10.5042 10.5042 11.1240 11.1240 11.1459 11.1459 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 k = 0.1429 0.2883-0.0000 ( 4563 PWs) bands (ev): -3.5537 -3.5537 -2.7076 -2.7076 -1.4772 -1.4772 -1.3817 -1.3817 3.4393 3.4393 3.5202 3.5202 5.6983 5.6983 6.0005 6.0005 6.4007 6.4007 6.8470 6.8470 7.0187 7.0187 7.2678 7.2678 7.4853 7.4853 8.0938 8.0938 8.6801 8.6801 8.7188 8.7188 8.8537 8.8537 8.9948 8.9948 9.3778 9.3778 9.5503 9.5503 10.3514 10.3514 10.6000 10.6000 11.1570 11.1570 11.5784 11.5785 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 k = 0.1429 0.2883 0.1537 ( 4562 PWs) bands (ev): -3.3688 -3.3688 -2.6002 -2.6002 -1.9365 -1.9365 -1.4982 -1.4982 3.7270 3.7270 4.0988 4.0988 5.3738 5.3738 6.0881 6.0881 6.5040 6.5040 6.6410 6.6410 7.1378 7.1378 7.5041 7.5041 7.7153 7.7153 8.0513 8.0513 8.2754 8.2754 8.5533 8.5533 8.8391 8.8391 8.8886 8.8886 9.1470 9.1470 9.4106 9.4106 10.3129 10.3129 10.9262 10.9262 11.0770 11.0770 11.3027 11.3027 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 k = 0.1429 0.2883-0.3074 ( 4580 PWs) bands (ev): -2.8728 -2.8728 -2.8724 -2.8724 -1.9591 -1.9591 -1.9583 -1.9583 4.4311 4.4311 4.4530 4.4530 5.3317 5.3317 5.3582 5.3582 6.8391 6.8391 6.8777 6.8777 7.4351 7.4351 7.5173 7.5173 7.7139 7.7139 7.7666 7.7666 8.1906 8.1906 8.2873 8.2873 8.9090 8.9090 8.9127 8.9127 9.0748 9.0748 9.0791 9.0791 10.3918 10.3918 10.4375 10.4375 10.9753 10.9753 11.0098 11.0098 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 k = 0.2857-0.0000-0.0000 ( 4592 PWs) bands (ev): -3.8313 -3.8313 -2.0471 -2.0471 -1.1403 -1.1403 -0.7533 -0.7533 3.7436 3.7436 3.9822 3.9822 5.1466 5.1466 5.5513 5.5513 5.7381 5.7381 6.0311 6.0311 6.1576 6.1576 6.7812 6.7812 7.1598 7.1598 7.4469 7.4469 8.2533 8.2533 8.3484 8.3484 8.6320 8.6320 8.8652 8.8652 9.2978 9.2978 9.4165 9.4165 10.3478 10.3478 10.4698 10.4698 10.5244 10.5244 11.3813 11.3813 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 k = 0.2857-0.0000 0.1537 ( 4560 PWs) bands (ev): -3.6456 -3.6456 -2.4466 -2.4466 -1.0010 -1.0010 -0.7652 -0.7652 3.8949 3.8949 4.2880 4.2880 4.8553 4.8553 5.1782 5.1782 5.6130 5.6130 6.0125 6.0125 6.5128 6.5128 6.8000 6.8000 7.3908 7.3908 7.5802 7.5802 8.2457 8.2457 8.2803 8.2803 8.6597 8.6597 8.9797 8.9797 9.2181 9.2181 9.3639 9.3639 10.3154 10.3154 10.4406 10.4406 10.7748 10.7748 10.9023 10.9023 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 k = 0.2857-0.0000-0.3074 ( 4578 PWs) bands (ev): -3.1297 -3.1297 -3.1290 -3.1290 -0.8399 -0.8399 -0.8347 -0.8347 4.1078 4.1078 4.2845 4.2845 4.7256 4.7256 4.9017 4.9017 6.1091 6.1091 6.1473 6.1473 6.5057 6.5057 6.5075 6.5075 7.4790 7.4790 7.6081 7.6081 8.2601 8.2601 8.2843 8.2843 8.7214 8.7214 8.7441 8.7441 9.3359 9.3359 9.3432 9.3432 10.1833 10.1833 10.2543 10.2543 11.2747 11.2747 11.3609 11.3609 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 k = 0.2857 0.1442-0.0000 ( 4575 PWs) bands (ev): -3.6557 -3.6557 -2.0407 -2.0407 -1.1619 -1.1619 -1.1341 -1.1341 4.0116 4.0116 4.3116 4.3116 4.3734 4.3734 4.9989 4.9989 6.1519 6.1519 6.3831 6.3831 6.5654 6.5654 6.7706 6.7706 7.0379 7.0379 7.2115 7.2115 8.3428 8.3428 8.4217 8.4217 8.6925 8.6925 8.9256 8.9256 9.3226 9.3226 9.3877 9.3877 10.4423 10.4423 10.5036 10.5036 10.8133 10.8133 11.0820 11.0820 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 k = 0.2857 0.1442 0.1537 ( 4567 PWs) bands (ev): -3.4749 -3.4749 -2.3516 -2.3516 -1.2310 -1.2310 -1.0266 -1.0266 3.8849 3.8849 4.1404 4.1404 4.6177 4.6177 5.4218 5.4218 5.7297 5.7297 6.3892 6.3892 6.5823 6.5823 6.8969 6.8969 7.1738 7.1738 7.5609 7.5609 8.2370 8.2370 8.4690 8.4690 8.6833 8.6833 8.9444 8.9444 9.2073 9.2073 9.3435 9.3435 10.1354 10.1354 10.4105 10.4105 10.8038 10.8038 11.4009 11.4009 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 k = 0.2857 0.1442-0.3074 ( 4580 PWs) bands (ev): -2.9784 -2.9784 -2.9777 -2.9777 -1.1075 -1.1075 -1.1037 -1.1037 3.8084 3.8084 3.8644 3.8644 5.2289 5.2289 5.2934 5.2934 6.0359 6.0359 6.1249 6.1249 6.6880 6.6880 6.7546 6.7546 7.5360 7.5360 7.6296 7.6296 8.2443 8.2443 8.2654 8.2654 8.8014 8.8014 8.8263 8.8263 9.2480 9.2480 9.2516 9.2516 10.1740 10.1740 10.2324 10.2324 11.1451 11.1451 11.2400 11.2400 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 k = 0.2857 0.2883-0.0000 ( 4578 PWs) bands (ev): -3.1512 -3.1512 -2.4352 -2.4352 -1.4073 -1.4073 -1.2630 -1.2630 3.8205 3.8205 3.9788 3.9788 4.9537 4.9537 5.1490 5.1490 5.8078 5.8078 5.9441 5.9441 6.6114 6.6114 6.8779 6.8779 7.3113 7.3113 7.5391 7.5391 8.5184 8.5184 8.6679 8.6679 8.7901 8.7901 9.0024 9.0024 9.2578 9.2578 9.3317 9.3317 10.1325 10.1325 10.3036 10.3036 10.8684 10.8684 11.4455 11.4455 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 k = 0.2857 0.2883 0.1537 ( 4582 PWs) bands (ev): -2.9905 -2.9905 -2.3768 -2.3768 -1.6606 -1.6606 -1.3716 -1.3716 3.7156 3.7156 4.0731 4.0731 4.6392 4.6392 5.3386 5.3386 5.6952 5.6952 6.3613 6.3613 6.9447 6.9447 7.1912 7.1912 7.3359 7.3359 7.6442 7.6442 8.4231 8.4231 8.5384 8.5384 8.8267 8.8267 8.9278 8.9278 9.1960 9.1960 9.2239 9.2239 10.1883 10.1883 10.6245 10.6245 10.9608 10.9608 11.3062 11.3062 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 k = 0.2857 0.2883-0.3074 ( 4582 PWs) bands (ev): -2.5883 -2.5883 -2.5875 -2.5875 -1.6815 -1.6815 -1.6799 -1.6799 3.9275 3.9275 3.9577 3.9577 4.5736 4.5736 4.6013 4.6013 6.6631 6.6631 6.7465 6.7465 7.2162 7.2162 7.3260 7.3260 7.6020 7.6020 7.6269 7.6269 8.1830 8.1830 8.2054 8.2054 8.9325 8.9325 8.9339 8.9339 9.0878 9.0878 9.0933 9.0933 10.4497 10.4497 10.4976 10.4976 10.9159 10.9159 11.0157 11.0157 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 k = 0.4286-0.0000-0.0000 ( 4562 PWs) bands (ev): -3.1555 -3.1555 -2.4689 -2.4689 -0.8519 -0.8519 -0.7048 -0.7048 3.8956 3.8956 4.5018 4.5018 4.7272 4.7272 5.0726 5.0726 5.4319 5.4319 5.5272 5.5272 6.0073 6.0073 6.5964 6.5964 6.9818 6.9818 7.3175 7.3175 8.1581 8.1581 8.2107 8.2107 8.7597 8.7597 8.9203 8.9203 9.1245 9.1245 9.1550 9.1550 10.2479 10.2479 10.5839 10.5839 10.7096 10.7096 10.8154 10.8154 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 k = 0.4286-0.0000 0.1537 ( 4567 PWs) bands (ev): -3.0223 -3.0223 -2.5018 -2.5018 -0.9658 -0.9658 -0.8063 -0.8063 3.7503 3.7503 4.0433 4.0433 4.7504 4.7504 5.3066 5.3066 5.8394 5.8394 6.1043 6.1043 6.2178 6.2178 6.6174 6.6174 6.8396 6.8396 7.0979 7.0979 8.0507 8.0507 8.0753 8.0753 8.7043 8.7043 8.8481 8.8481 9.1009 9.1009 9.1377 9.1377 10.0848 10.0848 10.1271 10.1271 10.8922 10.8922 11.1860 11.1860 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 k = 0.4286-0.0000-0.3074 ( 4572 PWs) bands (ev): -2.7156 -2.7156 -2.7145 -2.7145 -0.9914 -0.9914 -0.9850 -0.9850 3.6656 3.6656 3.7643 3.7643 5.0927 5.0927 5.1549 5.1549 6.0700 6.0700 6.1126 6.1126 6.3954 6.3954 6.5596 6.5596 7.3884 7.3884 7.3936 7.3936 7.9609 7.9609 7.9967 7.9967 8.4320 8.4320 8.4628 8.4628 9.1208 9.1208 9.1418 9.1418 9.8758 9.8758 9.9249 9.9249 11.0508 11.0508 11.0883 11.0883 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 0.3546 0.3546 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1442-0.0000 ( 4581 PWs) bands (ev): -3.0103 -3.0103 -2.3827 -2.3827 -0.9637 -0.9637 -0.9552 -0.9552 4.0769 4.0769 4.2972 4.2972 4.3820 4.3820 4.9075 4.9075 5.3906 5.3906 6.0154 6.0154 6.3090 6.3090 6.4326 6.4326 6.8947 6.8947 7.0779 7.0779 8.1807 8.1807 8.2940 8.2940 8.7986 8.7986 8.9446 8.9446 9.1341 9.1341 9.1581 9.1581 10.2880 10.2880 10.3293 10.3293 10.5539 10.5539 10.6368 10.6368 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 k = 0.4286 0.1442 0.1537 ( 4575 PWs) bands (ev): -2.8832 -2.8832 -2.4068 -2.4068 -1.0685 -1.0685 -1.0061 -1.0061 3.5070 3.5070 3.7442 3.7442 4.9883 4.9883 5.1715 5.1715 5.5095 5.5095 6.0359 6.0359 6.4853 6.4853 6.7490 6.7490 7.0638 7.0638 7.1916 7.1916 8.2130 8.2130 8.2848 8.2848 8.6971 8.6971 8.8927 8.8927 9.1110 9.1110 9.1400 9.1400 10.0090 10.0090 10.4249 10.4249 10.7434 10.7434 11.2325 11.2325 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 k = 0.4286 0.1442-0.3074 ( 4576 PWs) bands (ev): -2.5958 -2.5958 -2.5946 -2.5946 -1.1158 -1.1158 -1.1106 -1.1106 3.3484 3.3484 3.3936 3.3936 4.9735 4.9735 4.9929 4.9929 6.0289 6.0289 6.0436 6.0436 6.7914 6.7914 6.9222 6.9222 7.4658 7.4658 7.4905 7.4905 8.2056 8.2056 8.2426 8.2426 8.5693 8.5693 8.6036 8.6036 9.1098 9.1098 9.1242 9.1242 10.0634 10.0634 10.0921 10.0921 11.3770 11.3770 11.3994 11.3994 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 k = 0.4286 0.2883-0.0000 ( 4605 PWs) bands (ev): -2.6250 -2.6250 -2.2928 -2.2928 -1.3568 -1.3568 -1.2453 -1.2453 4.0851 4.0851 4.4158 4.4158 4.4883 4.4883 4.8236 4.8236 4.9576 4.9576 5.6414 5.6414 6.1047 6.1047 6.5296 6.5296 6.9458 6.9458 7.0161 7.0161 8.5095 8.5095 8.6478 8.6478 8.9015 8.9015 8.9865 8.9865 9.1206 9.1206 9.1401 9.1401 10.2093 10.2093 10.3112 10.3112 10.7632 10.7632 11.0613 11.0613 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 k = 0.4286 0.2883 0.1537 ( 4599 PWs) bands (ev): -2.5219 -2.5219 -2.2632 -2.2632 -1.3942 -1.3942 -1.3135 -1.3135 3.4937 3.4937 3.8050 3.8050 4.0986 4.0986 4.4764 4.4764 5.9046 5.9046 6.4997 6.4997 6.6353 6.6353 6.8637 6.8637 7.0620 7.0620 7.2827 7.2827 8.5445 8.5445 8.6709 8.6709 8.7456 8.7456 8.9775 8.9775 9.1114 9.1114 9.1443 9.1443 10.3065 10.3065 10.5263 10.5263 10.6566 10.6566 11.1195 11.1195 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 k = 0.4286 0.2883-0.3074 ( 4568 PWs) bands (ev): -2.3199 -2.3199 -2.3190 -2.3190 -1.4159 -1.4159 -1.4135 -1.4135 3.3267 3.3267 3.3432 3.3432 3.9837 3.9837 3.9859 3.9859 6.6668 6.6668 6.7573 6.7573 7.0566 7.0566 7.1810 7.1810 7.6958 7.6958 7.7620 7.7620 8.2854 8.2854 8.3254 8.3254 8.9176 8.9176 8.9258 8.9258 9.1008 9.1008 9.1062 9.1062 10.5482 10.5482 10.5485 10.5485 10.9852 10.9852 11.1046 11.1046 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 the Fermi energy is 9.8677 ev ! total energy = -236.73066283 Ry Harris-Foulkes estimate = -236.73066283 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.92003070 Ry hartree contribution = 34.82691193 Ry xc contribution = -128.33482236 Ry ewald contribution = -141.30268015 Ry smearing contrib. (-TS) = -0.00004155 Ry convergence has been achieved in 12 iterations Writing output data file FeTe2.save init_run : 1.83s CPU 1.95s WALL ( 1 calls) electrons : 49.11s CPU 50.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.69s CPU 41.53s WALL ( 12 calls) sum_band : 7.28s CPU 7.37s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 1.13s CPU 1.15s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 900 calls) cegterg : 37.36s CPU 37.97s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.70s WALL ( 432 calls) addusdens : 0.50s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 23.38s CPU 23.86s WALL ( 1840 calls) s_psi : 2.44s CPU 2.45s WALL ( 1840 calls) g_psi : 0.07s CPU 0.06s WALL ( 1372 calls) cdiaghg : 8.98s CPU 9.08s WALL ( 1804 calls) cegterg:over : 1.20s CPU 1.24s WALL ( 1372 calls) cegterg:upda : 1.08s CPU 1.06s WALL ( 1372 calls) cegterg:last : 0.52s CPU 0.50s WALL ( 496 calls) cdiaghg:chol : 0.57s CPU 0.55s WALL ( 1804 calls) cdiaghg:inve : 0.38s CPU 0.32s WALL ( 1804 calls) cdiaghg:para : 0.55s CPU 0.53s WALL ( 3608 calls) Called by h_psi: h_psi:vloc : 18.02s CPU 18.50s WALL ( 1840 calls) h_psi:vnl : 5.29s CPU 5.30s WALL ( 1840 calls) add_vuspsi : 2.94s CPU 2.89s WALL ( 1840 calls) General routines calbec : 3.04s CPU 3.11s WALL ( 2272 calls) fft : 0.08s CPU 0.08s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 19.85s CPU 20.38s WALL ( 283948 calls) interpolate : 0.03s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 8.16s CPU 8.46s WALL ( 284435 calls) PWSCF : 54.20s CPU 56.95s WALL This run was terminated on: 18:12:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=