Program PWSCF v.5.1.1 starts on 19Jul2015 at 18:43: 4 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 6 1114 748 118 Max 29 23 7 1119 764 123 Sum 1383 1069 315 53589 36407 5773 bravais-lattice index = 14 lattice parameter (alat) = 7.3302 a.u. unit-cell volume = 865.0423 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.330247 celldm(2)= 1.358082 celldm(3)= 1.617169 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 1.358082 0.000000 ) a(3) = ( 0.000000 0.000000 1.617169 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.736333 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618364 ) PseudoPot. # 1 for Fe read from file: /home/autes/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: /home/autes/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 ) ( -0.6790410 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8085847 ) 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 ) ( -0.6790410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8085847 ) 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 ) ( -0.6790410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8085847 ) 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 ) ( -0.6790410 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8085847 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1545911), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3091822), wk = 0.0083333 k( 4) = ( 0.0000000 0.1472665 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1472665 0.1545911), wk = 0.0333333 k( 6) = ( 0.0000000 0.1472665 -0.3091822), wk = 0.0166667 k( 7) = ( 0.0000000 0.2945330 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.2945330 0.1545911), wk = 0.0333333 k( 9) = ( 0.0000000 0.2945330 -0.3091822), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1545911), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3091822), wk = 0.0166667 k( 13) = ( 0.1666667 0.1472665 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1472665 0.1545911), wk = 0.0666667 k( 15) = ( 0.1666667 0.1472665 -0.3091822), wk = 0.0333333 k( 16) = ( 0.1666667 0.2945330 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.2945330 0.1545911), wk = 0.0666667 k( 18) = ( 0.1666667 0.2945330 -0.3091822), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1545911), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3091822), wk = 0.0166667 k( 22) = ( 0.3333333 0.1472665 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1472665 0.1545911), wk = 0.0666667 k( 24) = ( 0.3333333 0.1472665 -0.3091822), wk = 0.0333333 k( 25) = ( 0.3333333 0.2945330 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.2945330 0.1545911), wk = 0.0666667 k( 27) = ( 0.3333333 0.2945330 -0.3091822), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1545911), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3091822), wk = 0.0083333 k( 31) = ( -0.5000000 0.1472665 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1472665 0.1545911), wk = 0.0333333 k( 33) = ( -0.5000000 0.1472665 -0.3091822), wk = 0.0166667 k( 34) = ( -0.5000000 0.2945330 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.2945330 0.1545911), wk = 0.0333333 k( 36) = ( -0.5000000 0.2945330 -0.3091822), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0666667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0666667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 Dense grid: 53589 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 36407 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 208, 48) NL pseudopotentials 0.32 Mb ( 104, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1117) G-vector shells 0.00 Mb ( 573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 208, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) 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 41.5 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 53.6 secs total energy = -236.09629685 Ry Harris-Foulkes estimate = -236.89192726 Ry estimated scf accuracy < 1.69715590 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 4.8 total cpu time spent up to now is 65.6 secs total energy = -236.11647600 Ry Harris-Foulkes estimate = -237.53762521 Ry estimated scf accuracy < 8.72176582 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-03, avg # of iterations = 2.8 total cpu time spent up to now is 75.3 secs total energy = -236.70026289 Ry Harris-Foulkes estimate = -236.73103004 Ry estimated scf accuracy < 0.07810876 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.5 total cpu time spent up to now is 89.2 secs total energy = -236.71576040 Ry Harris-Foulkes estimate = -236.74603229 Ry estimated scf accuracy < 0.16420198 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.3 total cpu time spent up to now is 98.1 secs total energy = -236.73209150 Ry Harris-Foulkes estimate = -236.73306188 Ry estimated scf accuracy < 0.00650544 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 3.3 total cpu time spent up to now is 108.3 secs total energy = -236.73308301 Ry Harris-Foulkes estimate = -236.73344765 Ry estimated scf accuracy < 0.00164571 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 116.5 secs total energy = -236.73313008 Ry Harris-Foulkes estimate = -236.73320529 Ry estimated scf accuracy < 0.00053690 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.8 total cpu time spent up to now is 125.0 secs total energy = -236.73316761 Ry Harris-Foulkes estimate = -236.73317346 Ry estimated scf accuracy < 0.00003534 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-08, avg # of iterations = 4.3 total cpu time spent up to now is 138.8 secs total energy = -236.73318574 Ry Harris-Foulkes estimate = -236.73318606 Ry estimated scf accuracy < 0.00000140 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 2.2 total cpu time spent up to now is 147.7 secs total energy = -236.73318562 Ry Harris-Foulkes estimate = -236.73318594 Ry estimated scf accuracy < 0.00000144 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 1.2 total cpu time spent up to now is 155.2 secs total energy = -236.73318570 Ry Harris-Foulkes estimate = -236.73318572 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 166.2 secs total energy = -236.73318573 Ry Harris-Foulkes estimate = -236.73318574 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 3.6 total cpu time spent up to now is 177.6 secs total energy = -236.73318574 Ry Harris-Foulkes estimate = -236.73318574 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 1.2 total cpu time spent up to now is 185.1 secs total energy = -236.73318574 Ry Harris-Foulkes estimate = -236.73318574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 2.6 total cpu time spent up to now is 193.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4519 PWs) bands (ev): -4.4463 -4.4463 -1.9587 -1.9587 -1.4326 -1.4326 -0.7859 -0.7859 3.0633 3.0633 4.3312 4.3312 5.5325 5.5325 5.6774 5.6774 6.4768 6.4768 6.8047 6.8047 6.9381 6.9381 7.0741 7.0741 7.1935 7.1935 8.4201 8.4201 8.7100 8.7100 8.7863 8.7863 8.8458 8.8458 8.9014 8.9014 9.2571 9.2571 9.4204 9.4204 10.2637 10.2637 11.1158 11.1158 12.0949 12.0949 12.4962 12.4962 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 0.1546 ( 4564 PWs) bands (ev): -4.2395 -4.2395 -2.7467 -2.7467 -0.9168 -0.9168 -0.7397 -0.7397 3.2937 3.2937 4.5650 4.5650 5.0470 5.0470 5.9191 5.9191 6.2038 6.2038 6.6310 6.6310 6.8638 6.8638 7.2480 7.2480 7.9756 7.9756 8.3062 8.3062 8.5710 8.5710 8.6188 8.6188 8.8752 8.8752 8.9497 8.9497 9.1309 9.1309 9.4944 9.4944 10.2486 10.2486 10.5836 10.5836 11.7209 11.7209 12.1398 12.1398 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 0.0000-0.3092 ( 4526 PWs) bands (ev): -3.6422 -3.6422 -3.6422 -3.6422 -0.6933 -0.6933 -0.6933 -0.6933 3.9169 3.9169 3.9169 3.9169 5.5326 5.5326 5.5326 5.5326 6.7280 6.7280 6.7280 6.7280 6.9997 6.9997 6.9997 6.9997 7.7182 7.7182 7.7182 7.7182 8.7579 8.7579 8.7579 8.7579 8.9203 8.9203 8.9203 8.9203 9.2678 9.2678 9.2678 9.2678 10.3069 10.3069 10.3069 10.3069 11.7910 11.7910 11.7910 11.7910 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 0.1473-0.0000 ( 4537 PWs) bands (ev): -4.2459 -4.2459 -1.9522 -1.9522 -1.4083 -1.4083 -1.3882 -1.3882 3.7828 3.7828 4.1601 4.1601 4.2257 4.2257 6.3994 6.3994 6.5962 6.5962 6.9577 6.9577 7.1058 7.1058 7.2721 7.2721 7.8289 7.8289 8.5838 8.5838 8.6115 8.6115 8.8206 8.8206 8.8387 8.8387 8.8708 8.8708 9.1206 9.1206 9.7306 9.7306 10.4244 10.4244 11.2230 11.2230 11.8239 11.8239 11.9325 11.9326 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1473 0.1546 ( 4550 PWs) bands (ev): -4.0424 -4.0424 -2.6022 -2.6022 -1.4067 -1.4067 -1.0451 -1.0451 3.8455 3.8455 4.0977 4.0977 5.0115 5.0115 6.4060 6.4060 6.5433 6.5433 6.7728 6.7728 6.8768 6.8768 7.4291 7.4291 7.6947 7.6947 8.4244 8.4244 8.6083 8.6083 8.7409 8.7409 8.8217 8.8217 8.9095 8.9095 8.9927 8.9927 9.6031 9.6031 10.5628 10.5628 10.7110 10.7110 11.6985 11.6985 11.8249 11.8249 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 0.1473-0.3092 ( 4566 PWs) bands (ev): -3.4581 -3.4581 -3.4581 -3.4581 -1.1489 -1.1489 -1.1489 -1.1489 4.1120 4.1120 4.1120 4.1120 6.0548 6.0548 6.0548 6.0548 6.6375 6.6375 6.6375 6.6375 6.8550 6.8550 6.8550 6.8550 7.9227 7.9227 7.9227 7.9227 8.5757 8.5757 8.5757 8.5757 8.9154 8.9154 8.9154 8.9154 9.2047 9.2047 9.2047 9.2047 10.4465 10.4465 10.4465 10.4465 11.8262 11.8262 11.8262 11.8262 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 0.2945-0.0000 ( 4536 PWs) bands (ev): -3.6564 -3.6564 -2.7352 -2.7352 -1.5366 -1.5366 -1.4098 -1.4098 3.3062 3.3062 3.3738 3.3738 6.0327 6.0327 6.4834 6.4834 6.6780 6.6780 6.9833 6.9833 7.2235 7.2235 7.7777 7.7777 7.9716 7.9716 8.3002 8.3002 8.8079 8.8079 8.8412 8.8412 8.8893 8.8893 8.9668 8.9668 9.2108 9.2108 9.7822 9.7822 10.8008 10.8008 10.9279 10.9279 11.3900 11.3900 11.7274 11.7275 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2945 0.1546 ( 4552 PWs) bands (ev): -3.4656 -3.4656 -2.6057 -2.6057 -2.0534 -2.0534 -1.5302 -1.5302 3.6443 3.6443 4.1001 4.1001 5.7412 5.7412 6.4989 6.4989 6.6478 6.6478 6.8708 6.8708 7.3298 7.3298 7.9466 7.9466 8.0918 8.0918 8.2403 8.2403 8.4982 8.4982 8.7235 8.7235 8.8231 8.8231 8.8970 8.8970 9.0119 9.0119 9.4921 9.4921 10.5705 10.5705 11.0984 11.0984 11.3692 11.3692 11.4947 11.4947 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 0.2945-0.3092 ( 4546 PWs) bands (ev): -2.9378 -2.9378 -2.9378 -2.9378 -2.0330 -2.0330 -2.0330 -2.0330 4.5316 4.5316 4.5316 4.5316 5.8487 5.8487 5.8487 5.8487 6.5711 6.5711 6.5711 6.5711 7.6942 7.6942 7.6942 7.6942 8.3131 8.3131 8.3131 8.3131 8.5302 8.5302 8.5302 8.5302 8.8469 8.8469 8.8469 8.8469 9.0216 9.0216 9.0216 9.0216 10.4023 10.4023 10.4023 10.4023 11.4492 11.4492 11.4492 11.4492 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 = 0.1667-0.0000-0.0000 ( 4560 PWs) bands (ev): -4.2292 -4.2292 -1.9642 -1.9642 -1.3031 -1.3031 -0.7243 -0.7243 3.3115 3.3115 4.2758 4.2758 5.3498 5.3498 5.7425 5.7425 5.8455 5.8455 6.5420 6.5420 6.8892 6.8892 6.9375 6.9375 7.3283 7.3283 7.8041 7.8041 8.4241 8.4241 8.6502 8.6502 8.7562 8.7562 8.7891 8.7891 9.3611 9.3611 9.5751 9.5751 10.4064 10.4064 10.6671 10.6671 11.2436 11.2436 11.9801 11.9801 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 = 0.1667-0.0000 0.1546 ( 4561 PWs) bands (ev): -4.0290 -4.0290 -2.6208 -2.6208 -0.9165 -0.9165 -0.6985 -0.6985 3.5305 3.5305 4.7107 4.7107 5.1087 5.1087 5.2928 5.2928 5.8900 5.8900 6.2671 6.2671 6.6313 6.6313 7.3954 7.3954 7.4454 7.4454 8.0237 8.0237 8.4892 8.4892 8.5295 8.5295 8.7628 8.7628 9.0377 9.0377 9.2729 9.2729 9.4915 9.4915 10.4604 10.4604 10.8200 10.8200 11.1575 11.1575 11.3276 11.3276 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 = 0.1667-0.0000-0.3092 ( 4550 PWs) bands (ev): -3.4562 -3.4562 -3.4559 -3.4559 -0.6997 -0.6997 -0.6964 -0.6964 4.0905 4.0905 4.1290 4.1290 5.3562 5.3562 5.3618 5.3618 6.1391 6.1391 6.1622 6.1622 6.6898 6.6898 6.7441 6.7441 7.6557 7.6557 7.7911 7.7911 8.5525 8.5525 8.5730 8.5730 8.9454 8.9454 8.9708 8.9708 9.3967 9.3967 9.4166 9.4166 10.7111 10.7111 10.7245 10.7245 11.2895 11.2895 11.3475 11.3475 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 = 0.1667 0.1473-0.0000 ( 4560 PWs) bands (ev): -4.0339 -4.0339 -1.9481 -1.9481 -1.2956 -1.2956 -1.2702 -1.2702 3.9291 3.9291 4.2603 4.2603 4.3029 4.3029 5.5428 5.5428 6.4699 6.4699 6.7749 6.7749 6.9564 6.9564 7.2083 7.2083 7.5931 7.5931 7.8566 7.8566 8.4841 8.4841 8.5350 8.5350 8.8072 8.8072 8.9127 8.9127 9.3395 9.3395 9.5622 9.5622 10.6522 10.6522 10.7558 10.7558 11.0217 11.0217 11.5573 11.5573 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 = 0.1667 0.1473 0.1546 ( 4556 PWs) bands (ev): -3.8375 -3.8375 -2.4875 -2.4875 -1.3066 -1.3066 -1.0134 -1.0134 4.0062 4.0062 4.1599 4.1599 4.7843 4.7843 5.8807 5.8807 6.2114 6.2114 6.6269 6.6269 6.8554 6.8554 7.1786 7.1786 7.3647 7.3647 7.9616 7.9616 8.4785 8.4785 8.6356 8.6356 8.8206 8.8206 9.0012 9.0012 9.1961 9.1961 9.4956 9.4956 10.5382 10.5382 10.7635 10.7635 11.0444 11.0444 11.3108 11.3108 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 = 0.1667 0.1473-0.3092 ( 4546 PWs) bands (ev): -3.2792 -3.2792 -3.2790 -3.2790 -1.0951 -1.0951 -1.0929 -1.0929 4.0780 4.0780 4.1095 4.1095 5.7666 5.7666 5.8613 5.8613 6.1434 6.1434 6.2410 6.2410 6.8018 6.8018 6.8205 6.8205 7.6864 7.6864 7.7727 7.7727 8.4153 8.4153 8.4214 8.4214 8.9506 8.9506 8.9658 8.9658 9.3331 9.3331 9.3479 9.3479 10.5104 10.5104 10.5495 10.5495 11.1261 11.1261 11.1372 11.1372 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 = 0.1667 0.2945-0.0000 ( 4540 PWs) bands (ev): -3.4622 -3.4622 -2.5862 -2.5862 -1.4892 -1.4892 -1.3383 -1.3383 3.5256 3.5256 3.5781 3.5781 5.6657 5.6657 5.8478 5.8478 6.3056 6.3056 6.8553 6.8553 6.9833 6.9833 7.1885 7.1885 7.4915 7.4915 8.1455 8.1455 8.6958 8.6958 8.7376 8.7376 8.9264 8.9264 9.0525 9.0525 9.4029 9.4029 9.4738 9.4738 10.3813 10.3813 10.5481 10.5481 11.1640 11.1640 11.6729 11.6729 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 = 0.1667 0.2945 0.1546 ( 4546 PWs) bands (ev): -3.2803 -3.2803 -2.4810 -2.4810 -1.9129 -1.9129 -1.4553 -1.4553 3.7456 3.7456 4.1147 4.1147 5.2972 5.2972 5.9524 5.9524 6.4005 6.4005 6.6143 6.6143 7.1765 7.1765 7.4629 7.4629 7.7234 7.7234 8.0847 8.0847 8.3512 8.3512 8.5828 8.5828 8.9098 8.9098 8.9595 8.9595 9.1813 9.1813 9.3805 9.3805 10.3392 10.3392 10.9396 10.9396 11.1529 11.1529 11.4011 11.4011 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 = 0.1667 0.2945-0.3092 ( 4568 PWs) bands (ev): -2.7880 -2.7880 -2.7876 -2.7876 -1.8945 -1.8945 -1.8936 -1.8936 4.3758 4.3758 4.4012 4.4012 5.2108 5.2108 5.2447 5.2447 6.8889 6.8889 6.8989 6.8989 7.3653 7.3653 7.4146 7.4146 7.8029 7.8029 7.8477 7.8477 8.2521 8.2521 8.3324 8.3324 8.9585 8.9585 8.9707 8.9707 9.1152 9.1152 9.1211 9.1211 10.4705 10.4705 10.5232 10.5232 11.0243 11.0243 11.0682 11.0682 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 = 0.3333-0.0000-0.0000 ( 4552 PWs) bands (ev): -3.6246 -3.6246 -2.1702 -2.1702 -0.9854 -0.9854 -0.6250 -0.6250 3.8095 3.8095 4.0922 4.0922 5.1673 5.1673 5.4299 5.4299 5.6914 5.6914 5.8780 5.8780 5.8933 5.8933 6.9516 6.9516 7.0680 7.0680 7.6011 7.6011 8.2364 8.2364 8.2786 8.2786 8.6992 8.6992 8.9082 8.9082 9.2674 9.2674 9.3149 9.3149 10.2922 10.2922 10.5840 10.5840 10.6033 10.6033 11.2332 11.2332 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 = 0.3333-0.0000 0.1546 ( 4558 PWs) bands (ev): -3.4530 -3.4530 -2.4326 -2.4326 -0.9464 -0.9464 -0.6713 -0.6713 3.9226 3.9226 4.2852 4.2852 4.6484 4.6484 5.2681 5.2681 5.7141 5.7141 6.0417 6.0417 6.5856 6.5856 6.6684 6.6684 7.3357 7.3357 7.5116 7.5116 8.1874 8.1874 8.2199 8.2199 8.7135 8.7135 8.9916 8.9916 9.1839 9.1839 9.2575 9.2575 10.2662 10.2662 10.3669 10.3669 10.8377 10.8377 11.0388 11.0388 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 = 0.3333-0.0000-0.3092 ( 4574 PWs) bands (ev): -2.9895 -2.9895 -2.9891 -2.9891 -0.8088 -0.8088 -0.8030 -0.8030 4.0130 4.0130 4.1539 4.1539 4.7877 4.7877 4.9181 4.9181 6.1887 6.1887 6.2557 6.2557 6.5248 6.5248 6.5761 6.5761 7.4653 7.4653 7.5893 7.5893 8.1674 8.1674 8.2051 8.2051 8.6722 8.6722 8.6974 8.6974 9.2451 9.2451 9.2629 9.2629 10.1119 10.1119 10.1712 10.1712 11.2642 11.2642 11.2964 11.2964 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 = 0.3333 0.1473-0.0000 ( 4558 PWs) bands (ev): -3.4478 -3.4478 -2.1064 -2.1064 -1.0424 -1.0424 -1.0192 -1.0192 4.0150 4.0150 4.3515 4.3515 4.3818 4.3818 5.1103 5.1103 5.6958 5.6958 6.3088 6.3088 6.5237 6.5237 6.7993 6.7993 7.0480 7.0480 7.1631 7.1631 8.3092 8.3092 8.4533 8.4533 8.7540 8.7540 8.9618 8.9618 9.2673 9.2673 9.3203 9.3203 10.4433 10.4433 10.4927 10.4927 10.7748 10.7748 10.9495 10.9495 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 = 0.3333 0.1473 0.1546 ( 4563 PWs) bands (ev): -3.2814 -3.2814 -2.3248 -2.3248 -1.1086 -1.1086 -0.9732 -0.9732 3.7273 3.7273 4.0223 4.0223 4.8234 4.8234 5.3684 5.3684 5.5754 5.5754 6.3091 6.3091 6.5828 6.5828 7.0120 7.0120 7.1625 7.1625 7.4610 7.4610 8.2562 8.2562 8.4496 8.4496 8.7142 8.7142 8.9672 8.9672 9.1960 9.1960 9.2470 9.2470 10.1416 10.1416 10.4455 10.4455 10.7978 10.7978 11.5209 11.5209 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 = 0.3333 0.1473-0.3092 ( 4562 PWs) bands (ev): -2.8371 -2.8371 -2.8366 -2.8366 -1.0412 -1.0412 -1.0369 -1.0369 3.6352 3.6352 3.6816 3.6816 5.1966 5.1966 5.2322 5.2322 6.0399 6.0399 6.1301 6.1301 6.7577 6.7577 6.8688 6.8688 7.5618 7.5618 7.6437 7.6437 8.2570 8.2570 8.2890 8.2890 8.7850 8.7850 8.8116 8.8116 9.1825 9.1825 9.1935 9.1935 10.1864 10.1864 10.2322 10.2322 11.2685 11.2685 11.3497 11.3497 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 = 0.3333 0.2945-0.0000 ( 4569 PWs) bands (ev): -2.9443 -2.9443 -2.2758 -2.2758 -1.4349 -1.4349 -1.2344 -1.2344 3.9240 3.9240 4.2267 4.2267 4.7600 4.7600 4.9502 4.9502 5.5577 5.5577 5.7812 5.7812 6.4629 6.4629 6.8343 6.8343 7.3229 7.3229 7.3967 7.3967 8.5130 8.5130 8.7477 8.7477 8.8579 8.8579 9.0414 9.0414 9.1876 9.1876 9.2580 9.2580 10.1831 10.1831 10.3543 10.3543 10.8815 10.8815 11.4321 11.4321 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 = 0.3333 0.2945 0.1546 ( 4564 PWs) bands (ev): -2.7987 -2.7987 -2.2424 -2.2424 -1.5855 -1.5855 -1.3350 -1.3350 3.6262 3.6262 4.0826 4.0826 4.3652 4.3652 5.0618 5.0618 5.6673 5.6673 6.4006 6.4006 6.9228 6.9228 7.1514 7.1514 7.3369 7.3369 7.5860 7.5860 8.5178 8.5178 8.6380 8.6380 8.8574 8.8574 8.9819 8.9819 9.1546 9.1546 9.2123 9.2123 10.2699 10.2699 10.6304 10.6304 10.9287 10.9287 11.3336 11.3336 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 = 0.3333 0.2945-0.3092 ( 4564 PWs) bands (ev): -2.4442 -2.4442 -2.4436 -2.4436 -1.5739 -1.5739 -1.5721 -1.5721 3.6937 3.6937 3.7150 3.7150 4.3762 4.3762 4.3913 4.3913 6.6395 6.6395 6.7242 6.7242 7.2695 7.2695 7.3843 7.3843 7.6693 7.6693 7.7116 7.7116 8.3053 8.3053 8.3402 8.3402 8.9759 8.9759 8.9772 8.9772 9.0886 9.0886 9.0994 9.0994 10.5663 10.5663 10.5947 10.5947 11.0037 11.0037 11.0958 11.0958 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 =-0.5000 0.0000 0.0000 ( 4560 PWs) bands (ev): -2.8122 -2.8122 -2.8122 -2.8122 -0.6904 -0.6904 -0.6904 -0.6904 4.1775 4.1775 4.1775 4.1775 4.9615 4.9615 4.9615 4.9615 5.3753 5.3753 5.3753 5.3753 6.3967 6.3967 6.3967 6.3967 7.2679 7.2679 7.2679 7.2679 8.2217 8.2217 8.2217 8.2217 8.9312 8.9312 8.9312 8.9312 9.0453 9.0453 9.0453 9.0453 10.5274 10.5274 10.5274 10.5274 10.7758 10.7758 10.7758 10.7758 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 =-0.5000 0.0000 0.1546 ( 4576 PWs) bands (ev): -2.7429 -2.7429 -2.7424 -2.7424 -0.8254 -0.8254 -0.8205 -0.8205 3.8154 3.8154 3.8765 3.8765 5.0450 5.0450 5.1254 5.1254 5.9499 5.9499 6.1636 6.1636 6.4649 6.4649 6.5125 6.5125 6.9637 6.9637 7.0039 7.0039 8.0615 8.0615 8.0687 8.0687 8.7978 8.7978 8.8297 8.8297 9.0458 9.0458 9.0651 9.0651 10.1313 10.1313 10.1578 10.1578 11.0884 11.0884 11.1295 11.1295 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 =-0.5000 0.0000-0.3092 ( 4568 PWs) bands (ev): -2.6640 -2.6640 -2.6633 -2.6633 -0.9671 -0.9671 -0.9605 -0.9605 3.6322 3.6322 3.7159 3.7159 5.1983 5.1983 5.2229 5.2229 6.2201 6.2201 6.2356 6.2356 6.4634 6.4634 6.6367 6.6367 7.4111 7.4111 7.4258 7.4258 7.9022 7.9022 7.9401 7.9401 8.4201 8.4201 8.4502 8.4502 9.0487 9.0487 9.0670 9.0670 9.9077 9.9077 9.9524 9.9524 11.1011 11.1011 11.1401 11.1401 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 0.0138 0.0138 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1473 0.0000 ( 4558 PWs) bands (ev): -2.6790 -2.6790 -2.6784 -2.6784 -0.8917 -0.8917 -0.8901 -0.8901 4.2431 4.2431 4.2884 4.2884 4.4527 4.4527 4.4764 4.4764 5.7766 5.7766 5.8482 5.8482 6.3779 6.3779 6.4018 6.4018 7.0822 7.0822 7.1341 7.1341 8.2077 8.2077 8.2416 8.2416 8.9453 8.9453 8.9646 8.9646 9.0597 9.0597 9.0693 9.0693 10.3438 10.3438 10.3488 10.3488 10.5980 10.5980 10.6314 10.6314 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 =-0.5000 0.1473 0.1546 ( 4554 PWs) bands (ev): -2.6153 -2.6153 -2.6095 -2.6095 -0.9855 -0.9855 -0.9750 -0.9750 3.5097 3.5097 3.6147 3.6147 5.1170 5.1170 5.1646 5.1646 5.6715 5.6715 5.9610 5.9610 6.5415 6.5415 6.6677 6.6677 7.1988 7.1988 7.2608 7.2608 8.2296 8.2296 8.3268 8.3268 8.7711 8.7711 8.9227 8.9227 9.0523 9.0523 9.0746 9.0746 10.0584 10.0584 10.4912 10.4912 10.9485 10.9485 11.0513 11.0513 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 =-0.5000 0.1473-0.3092 ( 4544 PWs) bands (ev): -2.5379 -2.5379 -2.5371 -2.5371 -1.0827 -1.0827 -1.0774 -1.0774 3.2850 3.2850 3.3226 3.3226 5.0208 5.0208 5.0554 5.0554 6.0688 6.0688 6.0836 6.0836 6.8978 6.8978 7.0457 7.0457 7.4852 7.4852 7.5031 7.5031 8.2731 8.2731 8.3137 8.3137 8.5536 8.5536 8.5902 8.5902 9.0559 9.0559 9.0703 9.0703 10.1053 10.1053 10.1289 10.1289 11.4716 11.4716 11.5012 11.5012 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 =-0.5000 0.2945 0.0000 ( 4600 PWs) bands (ev): -2.3654 -2.3654 -2.3634 -2.3634 -1.3220 -1.3220 -1.3184 -1.3184 4.2493 4.2493 4.2626 4.2626 4.5569 4.5569 4.6741 4.6741 5.2971 5.2971 5.3917 5.3917 6.1639 6.1639 6.3804 6.3804 6.9765 6.9765 7.0604 7.0604 8.6267 8.6267 8.6554 8.6554 8.9979 8.9979 9.0327 9.0327 9.0911 9.0911 9.0945 9.0945 10.3096 10.3096 10.3378 10.3378 10.8704 10.8704 11.0329 11.0329 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 =-0.5000 0.2945 0.1546 ( 4564 PWs) bands (ev): -2.3101 -2.3101 -2.3030 -2.3030 -1.3523 -1.3523 -1.3420 -1.3420 3.5615 3.5615 3.6064 3.6064 4.2347 4.2347 4.2841 4.2841 6.2337 6.2337 6.2678 6.2678 6.7264 6.7264 6.8551 6.8551 7.1145 7.1145 7.2847 7.2847 8.6463 8.6463 8.7132 8.7132 8.8231 8.8231 9.0468 9.0468 9.0783 9.0783 9.1098 9.1098 10.4036 10.4036 10.5533 10.5533 10.6732 10.6732 11.1337 11.1337 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 =-0.5000 0.2945-0.3092 ( 4568 PWs) bands (ev): -2.2420 -2.2420 -2.2412 -2.2412 -1.3829 -1.3829 -1.3806 -1.3806 3.2403 3.2403 3.2517 3.2517 3.9474 3.9474 3.9504 3.9504 6.7062 6.7062 6.8001 6.8001 7.1279 7.1279 7.2510 7.2510 7.7563 7.7563 7.8243 7.8243 8.3856 8.3856 8.4199 8.4199 8.9781 8.9781 8.9850 8.9850 9.0804 9.0804 9.0859 9.0859 10.6216 10.6216 10.6315 10.6315 11.0235 11.0235 11.1415 11.1415 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 9.8497 ev ! total energy = -236.73318574 Ry Harris-Foulkes estimate = -236.73318574 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1.79968174 Ry hartree contribution = 34.83299892 Ry xc contribution = -128.35495501 Ry ewald contribution = -141.41154518 Ry smearing contrib. (-TS) = -0.00000273 Ry convergence has been achieved in 15 iterations Writing output data file FeTe2.save init_run : 7.18s CPU 19.34s WALL ( 1 calls) electrons : 149.34s CPU 152.17s WALL ( 1 calls) Called by init_run: wfcinit : 3.55s CPU 4.83s WALL ( 1 calls) potinit : 0.34s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 124.67s CPU 125.58s WALL ( 15 calls) sum_band : 19.14s CPU 19.48s WALL ( 15 calls) v_of_rho : 0.25s CPU 1.17s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.22s CPU 0.77s WALL ( 16 calls) newd : 5.37s CPU 5.46s WALL ( 16 calls) mix_rho : 0.28s CPU 1.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.46s WALL ( 1116 calls) cegterg : 116.99s CPU 117.74s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.87s CPU 3.03s WALL ( 540 calls) addusdens : 1.29s CPU 1.30s WALL ( 15 calls) Called by *egterg: h_psi : 68.76s CPU 70.59s WALL ( 2156 calls) s_psi : 10.74s CPU 10.83s WALL ( 2156 calls) g_psi : 0.10s CPU 0.17s WALL ( 1580 calls) cdiaghg : 22.68s CPU 22.44s WALL ( 2120 calls) cegterg:over : 7.58s CPU 7.13s WALL ( 1580 calls) cegterg:upda : 1.15s CPU 1.73s WALL ( 1580 calls) cegterg:last : 0.62s CPU 0.80s WALL ( 542 calls) Called by h_psi: h_psi:vloc : 49.26s CPU 50.16s WALL ( 2156 calls) h_psi:vnl : 19.42s CPU 20.27s WALL ( 2156 calls) add_vuspsi : 7.59s CPU 8.29s WALL ( 2156 calls) General routines calbec : 16.20s CPU 16.17s WALL ( 2696 calls) fft : 0.56s CPU 1.62s WALL ( 480 calls) ffts : 0.04s CPU 0.07s WALL ( 124 calls) fftw : 56.08s CPU 56.79s WALL ( 322160 calls) interpolate : 0.12s CPU 0.18s WALL ( 124 calls) Parallel routines fft_scatter : 37.83s CPU 38.25s WALL ( 322764 calls) PWSCF : 2m45.14s CPU 3m19.23s WALL This run was terminated on: 18:46:22 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=