Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 5:57 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 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 45 45 13 2369 2369 350 Max 46 46 15 2378 2378 355 Sum 1653 1653 473 85497 85497 12681 bravais-lattice index = 14 lattice parameter (alat) = 7.1201 a.u. unit-cell volume = 604.9959 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.120110 celldm(2)= 1.000000 celldm(3)= 1.676071 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 1.676071 ) 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 0.596633 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1491584), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2983167), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1491584), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2983167), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1491584), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2983167), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1491584), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2983167), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1491584), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2983167), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1491584), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2983167), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1491584), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2983167), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1491584), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2983167), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1491584), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2983167), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1491584), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2983167), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 85497 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 596, 40) NL pseudopotentials 0.56 Mb ( 298, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2376) G-vector shells 0.01 Mb ( 1124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 596, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 31.98926, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 40.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.6 secs total energy = -193.16515941 Ry Harris-Foulkes estimate = -193.33543567 Ry estimated scf accuracy < 0.22820045 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 3.6 total cpu time spent up to now is 16.9 secs total energy = -192.78529240 Ry Harris-Foulkes estimate = -193.64159339 Ry estimated scf accuracy < 4.36384307 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 3.3 total cpu time spent up to now is 22.1 secs total energy = -193.24480327 Ry Harris-Foulkes estimate = -193.32675530 Ry estimated scf accuracy < 0.41204169 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.8 secs total energy = -193.28496219 Ry Harris-Foulkes estimate = -193.28588461 Ry estimated scf accuracy < 0.00280316 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-06, avg # of iterations = 3.1 total cpu time spent up to now is 30.7 secs total energy = -193.28601732 Ry Harris-Foulkes estimate = -193.28605622 Ry estimated scf accuracy < 0.00010442 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.3 total cpu time spent up to now is 34.8 secs total energy = -193.28604240 Ry Harris-Foulkes estimate = -193.28604298 Ry estimated scf accuracy < 0.00000674 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.3 total cpu time spent up to now is 39.0 secs total energy = -193.28604368 Ry Harris-Foulkes estimate = -193.28604387 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.2 total cpu time spent up to now is 43.0 secs total energy = -193.28604382 Ry Harris-Foulkes estimate = -193.28604383 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.6 total cpu time spent up to now is 47.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10715 PWs) bands (ev): -38.5968 -38.5968 -38.5914 -38.5914 -4.7130 -4.7130 -3.4096 -3.4096 2.0479 2.0479 3.8205 3.8205 4.4571 4.4571 4.5132 4.5132 5.3642 5.3642 5.4558 5.4558 5.5846 5.5846 6.5324 6.5324 6.9430 6.9430 7.7143 7.7143 7.7614 7.7614 7.9325 7.9325 8.5905 8.5905 8.6622 8.6622 10.3097 10.3097 10.4171 10.4171 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 0.0788 0.0788 0.0027 0.0027 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 0.1492 ( 10727 PWs) bands (ev): -38.5968 -38.5968 -38.5914 -38.5914 -4.6250 -4.6250 -3.5749 -3.5749 2.4297 2.4297 3.6993 3.6993 4.3823 4.3823 4.4423 4.4423 5.3647 5.3647 5.5916 5.5916 5.7197 5.7197 6.5295 6.5295 6.9667 6.9667 7.7707 7.7707 7.8176 7.8176 7.8621 7.8621 7.9374 7.9374 8.5961 8.5961 9.8592 9.8592 9.9392 9.9392 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 0.0014 0.0014 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 0.0000-0.2983 ( 10766 PWs) bands (ev): -38.5968 -38.5968 -38.5914 -38.5914 -4.5052 -4.5052 -3.7671 -3.7671 3.0942 3.0942 3.3131 3.3131 4.3203 4.3203 4.3827 4.3827 5.3650 5.3650 5.7173 5.7173 5.8467 5.8467 6.5251 6.5251 6.9910 6.9910 7.2477 7.2477 7.8618 7.8618 7.8822 7.8822 7.9616 7.9616 8.5954 8.5954 9.4612 9.4612 9.5207 9.5207 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 10671 PWs) bands (ev): -38.5964 -38.5964 -38.5915 -38.5915 -4.5793 -4.5793 -3.3701 -3.3701 2.2219 2.2219 3.8466 3.8466 4.1984 4.1984 4.5533 4.5533 4.9012 4.9012 5.4646 5.4646 5.5138 5.5138 6.5805 6.5805 7.0007 7.0007 7.3563 7.3563 7.6413 7.6413 7.8087 7.8087 8.5864 8.5864 8.9457 8.9457 9.3294 9.3294 10.3583 10.3583 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 0.9480 0.9480 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1492 ( 10701 PWs) bands (ev): -38.5964 -38.5964 -38.5916 -38.5916 -4.4946 -4.4946 -3.5208 -3.5208 2.5489 2.5489 3.6952 3.6952 4.1627 4.1627 4.4888 4.4888 5.0778 5.0778 5.4630 5.4630 5.6264 5.6264 6.5180 6.5180 7.0303 7.0303 7.3100 7.3100 7.6787 7.6787 7.8070 7.8070 8.2457 8.2457 8.6380 8.6380 9.3530 9.3530 9.9619 9.9619 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 0.5400 0.5400 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2983 ( 10692 PWs) bands (ev): -38.5964 -38.5964 -38.5916 -38.5916 -4.3790 -4.3790 -3.6991 -3.6991 3.1165 3.1165 3.3030 3.3030 4.1739 4.1739 4.4347 4.4347 5.2364 5.2364 5.4632 5.4632 5.7283 5.7283 6.4189 6.4189 7.1057 7.1057 7.1756 7.1756 7.7227 7.7227 7.7989 7.7989 7.9207 7.9207 8.7250 8.7250 9.0012 9.0012 9.5656 9.5656 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 0.0440 0.0440 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 10709 PWs) bands (ev): -38.5955 -38.5955 -38.5921 -38.5921 -4.2169 -4.2169 -3.3151 -3.3151 2.6869 2.6869 3.4277 3.4277 3.5791 3.5791 4.3558 4.3558 4.7301 4.7301 5.4234 5.4234 5.7710 5.7710 6.6796 6.6796 6.7763 6.7763 7.2316 7.2316 7.3092 7.3092 7.4703 7.4703 8.4887 8.4887 8.6478 8.6478 8.7675 8.7675 10.2559 10.2559 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1492 ( 10695 PWs) bands (ev): -38.5954 -38.5954 -38.5921 -38.5921 -4.1461 -4.1461 -3.4198 -3.4198 2.7105 2.7105 3.2687 3.2687 3.8310 3.8310 4.4998 4.4998 4.6863 4.6863 5.4829 5.4829 5.7663 5.7663 6.4701 6.4701 6.8458 6.8458 7.2272 7.2272 7.3183 7.3183 7.4671 7.4671 8.1620 8.1620 8.8801 8.8801 9.0997 9.0997 10.0368 10.0368 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2983 ( 10664 PWs) bands (ev): -38.5954 -38.5954 -38.5921 -38.5921 -4.0490 -4.0490 -3.5499 -3.5499 2.9032 2.9032 2.9274 2.9274 4.2195 4.2195 4.5542 4.5542 4.6489 4.6489 5.5392 5.5392 5.7588 5.7588 6.3077 6.3077 6.8160 6.8160 7.2290 7.2290 7.3273 7.3273 7.4682 7.4682 8.2869 8.2869 8.7258 8.7258 9.0746 9.0746 9.7387 9.7387 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 10675 PWs) bands (ev): -38.5941 -38.5941 -38.5929 -38.5929 -3.7558 -3.7558 -3.4100 -3.4100 2.8091 2.8091 2.8265 2.8265 3.5931 3.5931 4.1634 4.1634 4.9758 4.9758 5.2315 5.2315 6.2366 6.2366 6.6491 6.6491 6.7667 6.7667 6.8297 6.8297 7.0465 7.0465 7.0908 7.0908 8.1295 8.1295 8.1989 8.1989 9.2496 9.2496 9.8645 9.8645 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1492 ( 10669 PWs) bands (ev): -38.5941 -38.5941 -38.5929 -38.5929 -3.7210 -3.7210 -3.4419 -3.4419 2.5176 2.5176 2.6578 2.6578 4.0383 4.0383 4.4025 4.4025 4.9577 4.9577 5.2461 5.2461 6.2290 6.2290 6.5296 6.5296 6.6796 6.6796 6.8055 6.8055 7.0409 7.0409 7.0845 7.0845 8.2693 8.2693 8.6753 8.6753 9.3690 9.3690 9.8643 9.8643 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2983 ( 10688 PWs) bands (ev): -38.5941 -38.5941 -38.5930 -38.5930 -3.6746 -3.6746 -3.4854 -3.4854 2.4113 2.4113 2.4430 2.4430 4.4929 4.4929 4.5206 4.5206 4.9417 4.9417 5.2592 5.2592 6.2204 6.2204 6.4095 6.4095 6.5705 6.5705 6.7955 6.7955 7.0363 7.0363 7.0824 7.0824 8.8550 8.8550 8.8660 8.8660 9.5386 9.5386 9.8165 9.8165 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 10702 PWs) bands (ev): -38.5961 -38.5961 -38.5917 -38.5917 -4.4472 -4.4472 -3.3242 -3.3242 2.3962 2.3962 3.9197 3.9197 4.0322 4.0322 4.5268 4.5268 4.5436 4.5436 5.3809 5.3809 5.5364 5.5364 6.6161 6.6161 6.9058 6.9058 7.0550 7.0550 7.5631 7.5631 7.7164 7.7164 8.5665 8.5665 9.0600 9.0600 9.3025 9.3025 9.3453 9.3453 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 0.0682 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1492 ( 10681 PWs) bands (ev): -38.5961 -38.5961 -38.5917 -38.5917 -4.3659 -4.3659 -3.4622 -3.4622 2.6784 2.6784 3.6956 3.6956 4.1266 4.1266 4.3765 4.3765 4.7467 4.7467 5.4965 5.4965 5.5464 5.5464 6.4940 6.4940 6.9724 6.9724 7.0708 7.0708 7.5689 7.5689 7.7138 7.7138 8.3495 8.3495 8.5488 8.5488 8.9818 8.9818 9.8207 9.8207 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 0.9997 0.9997 0.0815 0.0815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2983 ( 10674 PWs) bands (ev): -38.5960 -38.5960 -38.5917 -38.5917 -4.2544 -4.2544 -3.6278 -3.6278 3.1742 3.1742 3.3151 3.3151 4.1878 4.1878 4.3229 4.3229 4.8584 4.8584 5.5309 5.5309 5.6289 5.6289 6.3699 6.3699 7.0235 7.0235 7.0998 7.0998 7.5776 7.5776 7.7082 7.7082 7.9877 7.9877 8.4588 8.4588 8.7595 8.7595 9.7483 9.7483 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 0.9995 0.9995 0.1179 0.1179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10706 PWs) bands (ev): -38.5952 -38.5952 -38.5921 -38.5921 -4.0906 -4.0906 -3.2504 -3.2504 2.8523 2.8523 3.4538 3.4538 3.5138 3.5138 4.2550 4.2550 4.6638 4.6638 5.2836 5.2836 5.7695 5.7695 6.4728 6.4728 6.6939 6.6939 6.9661 6.9661 7.3761 7.3761 7.4518 7.4518 8.4389 8.4389 8.5505 8.5505 8.7153 8.7153 9.2331 9.2331 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1492 ( 10688 PWs) bands (ev): -38.5952 -38.5952 -38.5921 -38.5921 -4.0229 -4.0229 -3.3475 -3.3475 2.8565 2.8565 3.2982 3.2982 3.8101 3.8101 4.3133 4.3133 4.5925 4.5925 5.3745 5.3745 5.7662 5.7662 6.3253 6.3253 6.7607 6.7607 6.9772 6.9772 7.3714 7.3714 7.4473 7.4473 8.1192 8.1192 8.4775 8.4775 8.9712 8.9712 9.4508 9.4508 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2983 ( 10684 PWs) bands (ev): -38.5951 -38.5951 -38.5921 -38.5921 -3.9298 -3.9298 -3.4693 -3.4693 2.9766 2.9766 3.0610 3.0610 4.2494 4.2494 4.2997 4.2997 4.4345 4.4345 5.4659 5.4659 5.7602 5.7602 6.2077 6.2077 6.7783 6.7783 6.9844 6.9844 7.3675 7.3675 7.4438 7.4438 8.1209 8.1209 8.2836 8.2836 8.9077 8.9077 9.7885 9.7885 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10661 PWs) bands (ev): -38.5940 -38.5940 -38.5929 -38.5929 -3.6419 -3.6419 -3.3186 -3.3186 2.8118 2.8118 2.8292 2.8292 3.7085 3.7085 4.2372 4.2372 4.8649 4.8649 5.0924 5.0924 6.1174 6.1174 6.2946 6.2946 6.6969 6.6969 6.7731 6.7731 7.1501 7.1501 7.1977 7.1977 8.0765 8.0765 8.1241 8.1241 8.7402 8.7402 9.0037 9.0037 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1492 ( 10674 PWs) bands (ev): -38.5940 -38.5940 -38.5929 -38.5929 -3.6092 -3.6092 -3.3490 -3.3490 2.6026 2.6026 2.7119 2.7119 4.0317 4.0317 4.3580 4.3580 4.8409 4.8409 5.1387 5.1387 6.1095 6.1095 6.2590 6.2590 6.6300 6.6300 6.7370 6.7370 7.1501 7.1501 7.1858 7.1858 8.0853 8.0853 8.3333 8.3333 9.0396 9.0396 9.1130 9.1130 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2983 ( 10690 PWs) bands (ev): -38.5940 -38.5940 -38.5929 -38.5929 -3.5652 -3.5652 -3.3905 -3.3905 2.5082 2.5082 2.5577 2.5577 4.3271 4.3271 4.4487 4.4487 4.7944 4.7944 5.1986 5.1986 6.1015 6.1015 6.2200 6.2200 6.5663 6.5663 6.6938 6.6938 7.1504 7.1504 7.1849 7.1849 8.1900 8.1900 8.4242 8.4242 9.2367 9.2367 9.6181 9.6181 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10684 PWs) bands (ev): -38.5945 -38.5945 -38.5923 -38.5923 -3.7538 -3.7538 -3.1197 -3.1197 3.0332 3.0332 3.1564 3.1564 3.4973 3.4973 4.2056 4.2056 4.6029 4.6029 5.1639 5.1639 5.8240 5.8240 6.0866 6.0866 6.5167 6.5167 6.5823 6.5823 7.3268 7.3268 7.4619 7.4619 8.1977 8.1977 8.3991 8.3991 8.4741 8.4741 8.5458 8.5458 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1492 ( 10672 PWs) bands (ev): -38.5944 -38.5944 -38.5923 -38.5923 -3.6985 -3.6985 -3.1908 -3.1908 2.9976 2.9976 3.2866 3.2866 3.4434 3.4434 4.3388 4.3388 4.3994 4.3994 5.2614 5.2614 5.8226 5.8226 6.0230 6.0230 6.5521 6.5521 6.5866 6.5866 7.3269 7.3269 7.4613 7.4613 7.8373 7.8373 8.2703 8.2703 8.7696 8.7696 8.9507 8.9507 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2983 ( 10680 PWs) bands (ev): -38.5944 -38.5944 -38.5924 -38.5924 -3.6221 -3.6221 -3.2829 -3.2829 2.9633 2.9633 3.3830 3.3830 3.5188 3.5188 4.1000 4.1000 4.4751 4.4751 5.3620 5.3620 5.8163 5.8163 5.9721 5.9721 6.5683 6.5683 6.6010 6.6010 7.3271 7.3271 7.4611 7.4611 7.6353 7.6353 8.2612 8.2612 8.8689 8.8689 9.5346 9.5346 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 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10662 PWs) bands (ev): -38.5936 -38.5936 -38.5928 -38.5928 -3.3491 -3.3491 -3.1025 -3.1025 2.6592 2.6592 2.6738 2.6738 4.1117 4.1117 4.3910 4.3910 4.6640 4.6640 4.9650 4.9650 5.9105 5.9105 5.9441 5.9441 6.2901 6.2901 6.3681 6.3681 7.2188 7.2188 7.4092 7.4092 7.8461 7.8461 7.8697 7.8697 8.4227 8.4227 8.4922 8.4922 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1492 ( 10660 PWs) bands (ev): -38.5936 -38.5936 -38.5928 -38.5928 -3.3239 -3.3239 -3.1269 -3.1269 2.6685 2.6685 2.7249 2.7249 3.9213 3.9213 4.2605 4.2605 4.7305 4.7305 5.0860 5.0860 5.9004 5.9004 5.9371 5.9371 6.3185 6.3185 6.3587 6.3587 7.2176 7.2176 7.3968 7.3968 7.6898 7.6898 7.8639 7.8639 8.7375 8.7375 8.7978 8.7978 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 0.3406 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2983 ( 10686 PWs) bands (ev): -38.5936 -38.5936 -38.5928 -38.5928 -3.2895 -3.2895 -3.1604 -3.1604 2.6770 2.6770 2.7869 2.7869 3.8231 3.8231 4.0456 4.0456 4.8153 4.8153 5.1748 5.1748 5.8963 5.8963 5.9317 5.9317 6.3333 6.3333 6.3559 6.3559 7.2152 7.2152 7.3918 7.3918 7.5963 7.5963 7.8553 7.8553 8.9847 8.9847 9.2146 9.2146 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10644 PWs) bands (ev): -38.5931 -38.5931 -38.5929 -38.5929 -3.0388 -3.0388 -2.9416 -2.9416 2.3559 2.3559 2.3695 2.3695 4.4930 4.4930 4.5687 4.5687 4.7511 4.7511 5.0962 5.0962 5.7473 5.7473 5.7970 5.7970 5.9146 5.9146 6.0162 6.0162 7.1729 7.1729 7.3740 7.3740 7.5358 7.5358 7.6243 7.6243 8.4098 8.4098 8.4556 8.4556 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 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1492 ( 10660 PWs) bands (ev): -38.5931 -38.5931 -38.5929 -38.5929 -3.0293 -3.0293 -2.9522 -2.9522 2.4809 2.4809 2.4982 2.4982 4.0450 4.0450 4.2016 4.2016 4.9392 4.9392 5.1201 5.1201 5.7438 5.7438 5.8026 5.8026 6.0118 6.0118 6.0495 6.0495 7.1163 7.1163 7.3083 7.3083 7.5358 7.5358 7.5610 7.5610 8.6941 8.6941 8.7146 8.7146 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2983 ( 10644 PWs) bands (ev): -38.5931 -38.5931 -38.5929 -38.5929 -3.0159 -3.0159 -2.9666 -2.9666 2.6365 2.6365 2.6999 2.6999 3.6943 3.6943 3.8179 3.8179 4.9923 4.9923 5.1495 5.1495 5.7482 5.7482 5.7984 5.7984 6.0749 6.0749 6.0812 6.0812 7.0703 7.0703 7.2603 7.2603 7.5314 7.5314 7.5365 7.5365 8.8841 8.8841 8.9539 8.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6808 ev ! total energy = -193.28604383 Ry Harris-Foulkes estimate = -193.28604383 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.81167670 Ry hartree contribution = 49.23106396 Ry xc contribution = -92.01529031 Ry ewald contribution = -97.68990146 Ry smearing contrib. (-TS) = -0.00023931 Ry convergence has been achieved in 9 iterations Writing output data file LiFeAs.save init_run : 2.24s CPU 2.33s WALL ( 1 calls) electrons : 42.42s CPU 43.03s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.02s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.80s CPU 36.31s WALL ( 10 calls) sum_band : 6.05s CPU 6.11s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.52s CPU 0.55s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.23s WALL ( 630 calls) cegterg : 33.38s CPU 33.76s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 300 calls) addusdens : 0.42s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 26.22s CPU 26.50s WALL ( 1115 calls) s_psi : 1.06s CPU 1.07s WALL ( 1115 calls) g_psi : 0.10s CPU 0.08s WALL ( 785 calls) cdiaghg : 4.09s CPU 4.12s WALL ( 1055 calls) cegterg:over : 1.10s CPU 1.09s WALL ( 785 calls) cegterg:upda : 0.98s CPU 1.06s WALL ( 785 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 300 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 1055 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1055 calls) cdiaghg:para : 0.27s CPU 0.25s WALL ( 2110 calls) Called by h_psi: h_psi:vloc : 23.51s CPU 23.82s WALL ( 1115 calls) h_psi:vnl : 2.57s CPU 2.54s WALL ( 1115 calls) add_vuspsi : 1.16s CPU 1.18s WALL ( 1115 calls) General routines calbec : 1.82s CPU 1.76s WALL ( 1415 calls) fft : 0.06s CPU 0.06s WALL ( 192 calls) fftw : 26.17s CPU 26.50s WALL ( 161328 calls) Parallel routines fft_scatter : 9.39s CPU 9.59s WALL ( 161520 calls) PWSCF : 48.09s CPU 49.93s WALL This run was terminated on: 13: 6:47 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=