Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:25 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 26 20 6 974 652 108 Max 27 21 7 983 679 113 Sum 949 749 221 35179 23973 3959 bravais-lattice index = 14 lattice parameter (alat) = 7.1118 a.u. unit-cell volume = 566.9869 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 7.111795 celldm(2)= 1.000000 celldm(3)= 1.576287 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.576287 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.634402 ) 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) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1586005), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3172010), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1586005), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3172010), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1586005), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3172010), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1586005), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3172010), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1586005), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3172010), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1586005), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3172010), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1586005), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3172010), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1586005), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3172010), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1586005), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3172010), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1586005), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3172010), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 35179 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 23973 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 188, 36) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 976) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 188, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99849, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.7 secs total energy = -178.55957252 Ry Harris-Foulkes estimate = -179.68400444 Ry estimated scf accuracy < 1.32429825 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 4.8 total cpu time spent up to now is 7.3 secs total energy = -175.59140863 Ry Harris-Foulkes estimate = -183.67257576 Ry estimated scf accuracy < 44.41856828 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 5.0 total cpu time spent up to now is 10.0 secs total energy = -179.53241824 Ry Harris-Foulkes estimate = -179.53507879 Ry estimated scf accuracy < 0.01078075 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 4.4 total cpu time spent up to now is 12.3 secs total energy = -179.54086758 Ry Harris-Foulkes estimate = -179.54163469 Ry estimated scf accuracy < 0.00478566 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.3 total cpu time spent up to now is 13.6 secs total energy = -179.54125848 Ry Harris-Foulkes estimate = -179.54130552 Ry estimated scf accuracy < 0.00016808 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 3.2 total cpu time spent up to now is 15.6 secs total energy = -179.54132694 Ry Harris-Foulkes estimate = -179.54134136 Ry estimated scf accuracy < 0.00003440 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 17.4 secs total energy = -179.54133327 Ry Harris-Foulkes estimate = -179.54133558 Ry estimated scf accuracy < 0.00001147 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 1.6 total cpu time spent up to now is 18.8 secs total energy = -179.54133435 Ry Harris-Foulkes estimate = -179.54133441 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-10, avg # of iterations = 3.5 total cpu time spent up to now is 21.1 secs total energy = -179.54133456 Ry Harris-Foulkes estimate = -179.54133459 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.4 secs total energy = -179.54133455 Ry Harris-Foulkes estimate = -179.54133456 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.4 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2985 PWs) bands (ev): -4.5528 -4.5528 -2.8821 -2.8821 2.6109 2.6109 4.9858 4.9858 5.3810 5.3810 5.5750 5.5750 6.1137 6.1137 6.2962 6.2962 6.5663 6.5663 7.6075 7.6075 7.8867 7.8867 8.7820 8.7820 8.8672 8.8672 8.9652 8.9652 9.4223 9.4223 9.6571 9.6571 11.4531 11.4531 11.8810 11.8810 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1586 ( 2976 PWs) bands (ev): -4.3739 -4.3739 -3.2015 -3.2015 3.0617 3.0617 4.7878 4.7878 5.2267 5.2267 5.4562 5.4562 6.2968 6.2968 6.3396 6.3396 6.7740 6.7740 7.7527 7.7527 7.9211 7.9211 8.8551 8.8551 8.9130 8.9130 8.9162 8.9162 9.0023 9.0023 9.6566 9.6566 10.9121 10.9121 11.2656 11.2656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3172 ( 3024 PWs) bands (ev): -3.9967 -3.9967 -3.7063 -3.7063 3.7426 3.7426 4.3475 4.3475 5.1080 5.1080 5.3645 5.3645 6.2967 6.2967 6.5297 6.5297 6.9585 6.9585 7.9560 7.9560 8.1923 8.1923 8.2049 8.2049 8.9341 8.9341 8.9744 8.9744 9.1233 9.1233 9.6558 9.6558 10.4157 10.4157 10.7155 10.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2979 PWs) bands (ev): -4.3463 -4.3463 -2.8321 -2.8321 2.8826 2.8826 4.9032 4.9032 5.1132 5.1132 5.4507 5.4507 5.5763 5.5763 6.3505 6.3505 6.4585 6.4585 7.6381 7.6381 7.9578 7.9578 8.2230 8.2230 8.6783 8.6783 8.7884 8.7884 9.6668 9.6668 9.8300 9.8300 10.4244 10.4244 11.5844 11.5844 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 0.8821 0.8821 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1586 ( 2979 PWs) bands (ev): -4.1778 -4.1778 -3.1100 -3.1100 3.2030 3.2030 4.6065 4.6065 5.0524 5.0524 5.4426 5.4426 5.8021 5.8021 6.4421 6.4421 6.5403 6.5403 7.7045 7.7045 7.9700 7.9700 8.2374 8.2374 8.7116 8.7116 8.7891 8.7891 9.3340 9.3340 9.7523 9.7523 10.4528 10.4528 11.1558 11.1558 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 0.3931 0.3931 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3172 ( 2990 PWs) bands (ev): -3.8223 -3.8223 -3.5673 -3.5673 3.7024 3.7024 4.1531 4.1531 5.0452 5.0452 5.3701 5.3701 6.0429 6.0429 6.4474 6.4474 6.6847 6.6847 7.7749 7.7749 7.9739 7.9739 8.3084 8.3084 8.7438 8.7438 8.7974 8.7974 9.1232 9.1232 9.9131 9.9131 10.0361 10.0361 10.6496 10.6496 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 0.0574 0.0574 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2990 PWs) bands (ev): -3.7980 -3.7980 -2.8252 -2.8252 3.5663 3.5663 3.9983 3.9983 4.1437 4.1437 5.2941 5.2941 5.7352 5.7352 6.1985 6.1985 6.9009 6.9009 7.6240 7.6240 7.7158 7.7158 8.1295 8.1295 8.2004 8.2004 8.3496 8.3496 9.3352 9.3352 9.4462 9.4462 9.9648 9.9648 11.2091 11.2091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1586 ( 2989 PWs) bands (ev): -3.6713 -3.6713 -2.9746 -2.9746 3.1994 3.1994 3.7172 3.7172 4.7795 4.7795 5.4463 5.4463 5.6919 5.6919 6.2795 6.2795 6.8929 6.8929 7.5493 7.5493 7.7003 7.7003 8.1506 8.1506 8.2032 8.2032 8.3484 8.3484 9.2263 9.2263 10.0659 10.0659 10.1098 10.1098 11.0581 11.0581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3172 ( 3000 PWs) bands (ev): -3.4110 -3.4110 -3.2582 -3.2582 3.2071 3.2071 3.2832 3.2832 5.3277 5.3277 5.4699 5.4699 5.6740 5.6740 6.3494 6.3494 6.8831 6.8831 7.5124 7.5124 7.6214 7.6214 8.1702 8.1702 8.2060 8.2060 8.3493 8.3493 9.7513 9.7513 9.9384 9.9384 10.3778 10.3778 10.7710 10.7710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3000 PWs) bands (ev): -3.1625 -3.1625 -3.1625 -3.1625 3.4982 3.4982 3.4982 3.4982 4.7228 4.7228 4.7228 4.7228 5.9681 5.9681 5.9681 5.9681 7.5137 7.5137 7.5137 7.5137 7.7025 7.7025 7.7025 7.7025 7.9914 7.9914 7.9914 7.9914 9.1125 9.1125 9.1125 9.1125 10.5788 10.5788 10.5788 10.5788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1586 ( 3004 PWs) bands (ev): -3.1423 -3.1423 -3.1423 -3.1423 3.0642 3.0642 3.0642 3.0642 5.2120 5.2120 5.2120 5.2120 5.9720 5.9720 5.9720 5.9720 7.5018 7.5018 7.5018 7.5018 7.6410 7.6410 7.6410 7.6410 7.9825 7.9825 7.9825 7.9825 9.5164 9.5164 9.5164 9.5164 10.6503 10.6503 10.6503 10.6503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3172 ( 2996 PWs) bands (ev): -3.1218 -3.1218 -3.1218 -3.1218 2.7739 2.7739 2.7739 2.7739 5.5443 5.5443 5.5443 5.5443 5.9866 5.9866 5.9866 5.9866 7.4826 7.4826 7.4826 7.4826 7.5864 7.5864 7.5864 7.5864 7.9770 7.9770 7.9770 7.9770 10.0851 10.0851 10.0851 10.0851 10.7446 10.7446 10.7446 10.7446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2991 PWs) bands (ev): -4.1448 -4.1448 -2.7718 -2.7718 3.1451 3.1451 4.7120 4.7120 5.0316 5.0316 5.2436 5.2436 5.5673 5.5673 5.9916 5.9916 6.5559 6.5559 7.6300 7.6300 7.6777 7.6777 7.9995 7.9995 8.5220 8.5220 8.6700 8.6700 9.6439 9.6439 9.9626 9.9626 10.3584 10.3584 10.5002 10.5002 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 0.9324 0.9324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1586 ( 2985 PWs) bands (ev): -3.9866 -3.9866 -3.0150 -3.0150 3.3741 3.3741 4.4513 4.4513 5.0607 5.0607 5.2340 5.2340 5.5738 5.5738 6.2873 6.2873 6.5565 6.5565 7.6465 7.6465 7.7923 7.7923 8.0126 8.0126 8.5235 8.5235 8.6646 8.6646 9.4467 9.4467 9.5497 9.5497 10.0558 10.0558 10.9938 10.9938 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 0.9536 0.9536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3172 ( 2982 PWs) bands (ev): -3.6528 -3.6528 -3.4295 -3.4295 3.7508 3.7508 4.0751 4.0751 5.0659 5.0659 5.2426 5.2426 5.5941 5.5941 6.5245 6.5245 6.5353 6.5353 7.7911 7.7911 7.8604 7.8604 8.0268 8.0268 8.5258 8.5258 8.6555 8.6555 9.2563 9.2563 9.3784 9.3784 9.9252 9.9252 10.9058 10.9058 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 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2980 PWs) bands (ev): -3.6143 -3.6143 -2.7303 -2.7303 3.7113 3.7113 3.9816 3.9816 4.1365 4.1365 5.3867 5.3867 5.7000 5.7000 5.8638 5.8638 6.8970 6.8970 7.2761 7.2761 7.6154 7.6154 7.7544 7.7544 8.3329 8.3329 8.3909 8.3909 9.3274 9.3274 9.4002 9.4002 9.7707 9.7707 10.2410 10.2410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1586 ( 2986 PWs) bands (ev): -3.4969 -3.4969 -2.8642 -2.8642 3.4156 3.4156 3.7459 3.7459 4.6329 4.6329 5.3335 5.3335 5.6369 5.6369 6.0945 6.0945 6.8753 6.8753 7.3062 7.3062 7.6312 7.6312 7.7806 7.7806 8.3304 8.3304 8.3796 8.3796 9.1089 9.1089 9.4125 9.4125 10.1314 10.1314 10.4770 10.4770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3172 ( 2988 PWs) bands (ev): -3.2554 -3.2554 -3.1228 -3.1228 3.3676 3.3676 3.4661 3.4661 5.0385 5.0385 5.2700 5.2700 5.4805 5.4805 6.2935 6.2935 6.8449 6.8449 7.4111 7.4111 7.5756 7.5756 7.8164 7.8164 8.3280 8.3280 8.3666 8.3666 9.0750 9.0750 9.4966 9.4966 10.1579 10.1579 10.9382 10.9382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2982 PWs) bands (ev): -3.0172 -3.0172 -3.0155 -3.0155 3.4574 3.4574 3.4827 3.4827 4.9107 4.9107 4.9191 4.9191 5.8029 5.8029 5.8159 5.8159 7.2212 7.2212 7.2572 7.2572 7.5274 7.5274 7.5901 7.5901 8.1665 8.1665 8.1796 8.1796 9.0223 9.0223 9.0272 9.0272 9.9181 9.9181 9.9362 9.9362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1586 ( 2988 PWs) bands (ev): -3.0001 -3.0001 -2.9985 -2.9985 3.1905 3.1905 3.1954 3.1954 5.0539 5.0539 5.1898 5.1898 5.8160 5.8160 5.9178 5.9178 7.2231 7.2231 7.2446 7.2446 7.5222 7.5222 7.5826 7.5826 8.1628 8.1628 8.1723 8.1723 9.1123 9.1123 9.1619 9.1619 10.2065 10.2065 10.2595 10.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3172 ( 2992 PWs) bands (ev): -2.9828 -2.9828 -2.9813 -2.9813 2.9664 2.9664 2.9851 2.9851 5.1390 5.1390 5.4191 5.4191 5.7851 5.7851 6.0159 6.0159 7.2341 7.2341 7.2422 7.2422 7.5152 7.5152 7.5721 7.5721 8.1615 8.1615 8.1683 8.1683 9.1951 9.1951 9.2851 9.2851 10.5689 10.5689 10.7052 10.7052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2961 PWs) bands (ev): -3.1471 -3.1471 -2.5734 -2.5734 3.4958 3.4958 3.5742 3.5742 4.6051 4.6051 5.4645 5.4645 5.4991 5.4991 5.8850 5.8850 6.9489 6.9489 6.9989 6.9989 7.2128 7.2128 7.3138 7.3138 8.2680 8.2680 8.4699 8.4699 9.0433 9.0433 9.1465 9.1465 9.5876 9.5876 9.6333 9.6333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1586 ( 2984 PWs) bands (ev): -3.0645 -3.0645 -2.6542 -2.6542 3.5286 3.5286 3.6809 3.6809 4.2636 4.2636 5.2127 5.2127 5.6666 5.6666 5.9577 5.9577 6.8749 6.8749 7.0691 7.0691 7.2746 7.2746 7.3671 7.3671 8.2669 8.2669 8.4693 8.4693 8.7513 8.7513 9.0622 9.0622 9.8857 9.8857 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 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3172 ( 2988 PWs) bands (ev): -2.8970 -2.8970 -2.8201 -2.8201 3.4801 3.4801 3.8802 3.8802 4.1845 4.1845 4.7748 4.7748 5.5962 5.5962 6.1746 6.1746 6.8261 6.8261 7.1554 7.1554 7.3238 7.3238 7.3913 7.3913 8.2656 8.2656 8.4682 8.4682 8.5869 8.5869 9.0353 9.0353 10.0194 10.0194 10.5696 10.5696 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2980 PWs) bands (ev): -2.6845 -2.6845 -2.6823 -2.6823 3.1965 3.1965 3.2267 3.2267 5.2546 5.2546 5.3309 5.3309 5.6733 5.6733 5.7497 5.7497 6.9964 6.9964 7.0063 7.0063 7.0942 7.0942 7.1054 7.1054 8.3144 8.3144 8.3608 8.3608 8.7336 8.7336 8.7383 8.7383 9.5792 9.5792 9.5977 9.5977 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 0.1137 0.1137 0.0838 0.0838 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1586 ( 2984 PWs) bands (ev): -2.6760 -2.6760 -2.6740 -2.6740 3.2933 3.2933 3.2940 3.2940 4.8411 4.8411 4.9557 4.9557 5.7734 5.7734 5.8807 5.8807 6.9754 6.9754 6.9806 6.9806 7.1649 7.1649 7.1693 7.1693 8.2989 8.2989 8.3412 8.3412 8.6447 8.6447 8.6535 8.6535 9.9209 9.9209 9.9322 9.9322 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 0.9888 0.9888 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3172 ( 2980 PWs) bands (ev): -2.6674 -2.6674 -2.6656 -2.6656 3.3731 3.3731 3.4280 3.4280 4.4811 4.4811 4.7064 4.7064 5.7491 5.7491 5.9289 5.9289 6.9586 6.9586 6.9724 6.9724 7.2200 7.2200 7.2320 7.2320 8.2788 8.2788 8.3167 8.3167 8.5815 8.5815 8.5947 8.5947 10.1603 10.1603 10.1914 10.1914 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3004 PWs) bands (ev): -2.4892 -2.4892 -2.4892 -2.4892 2.9567 2.9567 2.9567 2.9567 5.4437 5.4437 5.4437 5.4437 5.8582 5.8582 5.8582 5.8582 6.7535 6.7535 6.7535 6.7535 7.1607 7.1607 7.1607 7.1607 8.2640 8.2640 8.2640 8.2640 8.5226 8.5226 8.5226 8.5226 9.5643 9.5643 9.5643 9.5643 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1586 ( 2984 PWs) bands (ev): -2.4869 -2.4869 -2.4869 -2.4869 3.1533 3.1533 3.1533 3.1533 5.0358 5.0358 5.0358 5.0358 5.7235 5.7235 5.7235 5.7235 6.8715 6.8715 6.8715 6.8715 7.0809 7.0809 7.0809 7.0809 8.1650 8.1650 8.1650 8.1650 8.5225 8.5225 8.5225 8.5225 9.8381 9.8381 9.8381 9.8381 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3172 ( 2968 PWs) bands (ev): -2.4847 -2.4847 -2.4847 -2.4847 3.4643 3.4643 3.4643 3.4643 4.5052 4.5052 4.5052 4.5052 5.6712 5.6712 5.6712 5.6712 6.9351 6.9351 6.9351 6.9351 7.0119 7.0119 7.0119 7.0119 8.1059 8.1059 8.1059 8.1059 8.5224 8.5224 8.5224 8.5224 10.0225 10.0225 10.0225 10.0225 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7057 ev ! total energy = -179.54133456 Ry Harris-Foulkes estimate = -179.54133456 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.85430577 Ry hartree contribution = 45.58261848 Ry xc contribution = -95.04995330 Ry ewald contribution = -90.21947211 Ry smearing contrib. (-TS) = -0.00022186 Ry convergence has been achieved in 11 iterations Writing output data file FeTe.save init_run : 0.74s CPU 0.92s WALL ( 1 calls) electrons : 20.42s CPU 21.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.54s CPU 17.02s WALL ( 11 calls) sum_band : 3.18s CPU 3.24s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.68s CPU 0.70s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 690 calls) cegterg : 15.49s CPU 15.73s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.32s WALL ( 330 calls) addusdens : 0.30s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 9.09s CPU 9.31s WALL ( 1334 calls) s_psi : 0.80s CPU 0.82s WALL ( 1334 calls) g_psi : 0.04s CPU 0.02s WALL ( 974 calls) cdiaghg : 4.63s CPU 4.60s WALL ( 1304 calls) cegterg:over : 0.42s CPU 0.46s WALL ( 974 calls) cegterg:upda : 0.32s CPU 0.36s WALL ( 974 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 375 calls) cdiaghg:chol : 0.33s CPU 0.28s WALL ( 1304 calls) cdiaghg:inve : 0.15s CPU 0.12s WALL ( 1304 calls) cdiaghg:para : 0.29s CPU 0.28s WALL ( 2608 calls) Called by h_psi: h_psi:vloc : 7.35s CPU 7.49s WALL ( 1334 calls) h_psi:vnl : 1.73s CPU 1.80s WALL ( 1334 calls) add_vuspsi : 0.92s CPU 0.97s WALL ( 1334 calls) General routines calbec : 1.01s CPU 1.05s WALL ( 1664 calls) fft : 0.03s CPU 0.05s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 8.06s CPU 8.22s WALL ( 167652 calls) interpolate : 0.03s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 4.15s CPU 4.31s WALL ( 168100 calls) PWSCF : 23.72s CPU 25.70s WALL This run was terminated on: 18:11:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=