Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:22:54 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 16 12 4 478 320 56 Max 17 13 5 487 331 60 Sum 593 457 145 17363 11743 2093 bravais-lattice index = 14 lattice parameter (alat) = 5.5936 a.u. unit-cell volume = 279.6669 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 5.593589 celldm(2)= 1.000000 celldm(3)= 1.597973 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 1.597973 ) 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 0.625793 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1251586), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2503171), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.1251586), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.2503171), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.1251586), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.2503171), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.1251586), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.2503171), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.1251586), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.2503171), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.1251586), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.2503171), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.1251586), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.2503171), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.1251586), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.2503171), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.1251586), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.2503171), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.1251586), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.2503171), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.1251586), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.2503171), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.1251586), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.2503171), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.1251586), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.2503171), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.1251586), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.2503171), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.1251586), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.2503171), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0250000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0250000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0062500 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0500000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0500000 k( 25) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0125000 k( 26) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0250000 k( 27) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0250000 k( 28) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0500000 k( 33) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0500000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0250000 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 17363 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 11743 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 100, 22) NL pseudopotentials 0.04 Mb ( 50, 48) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 100, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.18 Mb ( 1458, 8) Initial potential from superposition of free atoms starting charge 13.99939, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 15.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 2.9 secs total energy = -81.48663417 Ry Harris-Foulkes estimate = -81.85475563 Ry estimated scf accuracy < 0.42731189 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 4.4 secs total energy = -80.80555101 Ry Harris-Foulkes estimate = -83.58971313 Ry estimated scf accuracy < 15.77200098 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 3.3 total cpu time spent up to now is 5.8 secs total energy = -81.82263022 Ry Harris-Foulkes estimate = -81.83804265 Ry estimated scf accuracy < 0.11954745 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.5 secs total energy = -81.82845866 Ry Harris-Foulkes estimate = -81.82933395 Ry estimated scf accuracy < 0.00595397 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 1.7 total cpu time spent up to now is 7.4 secs total energy = -81.82911441 Ry Harris-Foulkes estimate = -81.82914187 Ry estimated scf accuracy < 0.00034114 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 3.2 total cpu time spent up to now is 8.6 secs total energy = -81.82901673 Ry Harris-Foulkes estimate = -81.82924878 Ry estimated scf accuracy < 0.00166884 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 1.5 total cpu time spent up to now is 9.5 secs total energy = -81.82913962 Ry Harris-Foulkes estimate = -81.82914791 Ry estimated scf accuracy < 0.00007500 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs total energy = -81.82914433 Ry Harris-Foulkes estimate = -81.82914435 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11.7 secs total energy = -81.82914458 Ry Harris-Foulkes estimate = -81.82914459 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -81.82914457 Ry Harris-Foulkes estimate = -81.82914461 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.8 total cpu time spent up to now is 13.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1483 PWs) bands (ev): -7.7050 -7.7050 2.7603 2.7603 4.3160 4.3160 5.7600 5.7600 6.9545 6.9545 7.0492 7.0492 7.0950 7.0950 7.3367 7.3367 8.0362 8.0362 8.3911 8.3911 15.3212 15.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.1771 0.1771 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1252 ( 1471 PWs) bands (ev): -7.6638 -7.6638 1.7229 1.7229 5.3946 5.3946 5.7680 5.7680 6.8465 6.8465 6.9270 6.9270 7.3345 7.3345 7.6505 7.6505 8.2718 8.2718 8.5914 8.5914 14.9601 14.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2503 ( 1448 PWs) bands (ev): -7.5944 -7.5944 0.8441 0.8441 5.7807 5.7807 5.9649 5.9649 6.6768 6.6768 6.7721 6.7721 7.3338 7.3338 8.5335 8.5335 8.8771 8.8771 9.8316 9.8316 13.0995 13.0995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 1480 PWs) bands (ev): -7.5144 -7.5144 2.9010 2.9010 4.5520 4.5520 5.6751 5.6751 6.2931 6.2931 7.0092 7.0092 7.0595 7.0595 7.2300 7.2300 7.7278 7.7278 8.4217 8.4217 15.4695 15.4695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8030 0.8030 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1252 ( 1472 PWs) bands (ev): -7.4753 -7.4753 1.9354 1.9354 5.5211 5.5211 5.7237 5.7237 6.3884 6.3884 6.9157 6.9157 6.9741 6.9741 7.2474 7.2474 8.2989 8.2989 8.6081 8.6081 15.0506 15.0506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2503 ( 1465 PWs) bands (ev): -7.4097 -7.4097 1.0902 1.0902 5.8173 5.8173 5.9804 5.9804 6.2369 6.2369 6.7896 6.7896 7.2515 7.2515 7.4628 7.4628 8.7936 8.7936 10.0183 10.0183 13.4033 13.4033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 1472 PWs) bands (ev): -6.9877 -6.9877 3.2401 3.2401 3.5748 3.5748 5.3308 5.3308 6.2952 6.2952 7.0017 7.0017 7.0689 7.0689 7.1652 7.1652 7.7270 7.7270 8.8440 8.8440 13.8786 13.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8764 0.8764 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1252 ( 1465 PWs) bands (ev): -6.9555 -6.9555 2.4881 2.4881 3.7912 3.7912 5.6958 5.6958 6.4079 6.4079 6.8150 6.8150 6.9733 6.9733 7.0858 7.0858 8.6250 8.6250 8.9455 8.9455 13.0240 13.0240 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 0.9828 0.9828 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2503 ( 1460 PWs) bands (ev): -6.9018 -6.9018 1.7924 1.7924 3.9189 3.9189 5.8818 5.8818 6.4639 6.4639 6.8059 6.8059 6.9202 6.9202 7.0816 7.0816 9.0004 9.0004 9.9458 9.9458 13.0644 13.0644 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 0.9996 0.9996 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 1472 PWs) bands (ev): -6.3146 -6.3146 1.6012 1.6012 3.6458 3.6458 5.7701 5.7701 6.8201 6.8201 7.0882 7.0882 7.1248 7.1248 7.5260 7.5260 8.0460 8.0460 9.3156 9.3156 11.7262 11.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1252 ( 1474 PWs) bands (ev): -6.2939 -6.2939 1.7031 1.7031 3.3434 3.3434 5.7616 5.7616 6.7811 6.7811 6.8536 6.8536 7.0146 7.0146 7.1081 7.1081 9.1543 9.1543 9.3853 9.3853 10.9395 10.9395 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 0.7327 0.7327 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2503 ( 1462 PWs) bands (ev): -6.2598 -6.2598 1.9207 1.9207 2.8538 2.8538 5.7520 5.7520 6.5334 6.5334 6.7265 6.7265 6.8901 6.8901 7.0676 7.0676 9.2190 9.2190 9.3958 9.3958 12.3357 12.3357 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 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1476 PWs) bands (ev): -5.9613 -5.9613 0.7952 0.7952 3.8030 3.8030 5.8842 5.8842 6.7567 6.7567 7.1236 7.1236 7.4428 7.4428 7.8943 7.8943 8.8462 8.8462 9.5329 9.5329 10.6935 10.6935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1252 ( 1464 PWs) bands (ev): -5.9486 -5.9486 0.9165 0.9165 3.7028 3.7028 5.7846 5.7846 6.7800 6.7800 7.0064 7.0064 7.1036 7.1036 7.1516 7.1516 9.4210 9.4210 9.4966 9.4966 10.3414 10.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8338 0.8338 0.0039 0.0039 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2503 ( 1462 PWs) bands (ev): -5.9278 -5.9278 1.1420 1.1420 3.5338 3.5338 5.4695 5.4695 6.4801 6.4801 6.6802 6.6802 6.8243 6.8243 7.1144 7.1144 9.0155 9.0155 9.4186 9.4186 12.2392 12.2392 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 1475 PWs) bands (ev): -7.3244 -7.3244 3.0460 3.0460 4.8046 4.8046 5.7273 5.7273 5.9816 5.9816 6.9037 6.9037 7.0420 7.0420 7.1278 7.1278 7.2174 7.2174 8.1913 8.1913 15.7138 15.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2674 0.2674 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1252 ( 1475 PWs) bands (ev): -7.2873 -7.2873 2.1458 2.1458 5.6727 5.6727 5.7711 5.7711 6.2379 6.2379 6.5137 6.5137 6.9799 6.9799 7.2051 7.2051 7.5016 7.5016 8.6925 8.6925 15.0149 15.0149 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 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2503 ( 1463 PWs) bands (ev): -7.2251 -7.2251 1.3322 1.3322 5.8770 5.8770 6.0555 6.0555 6.1878 6.1878 6.4781 6.4781 7.1373 7.1373 7.2544 7.2544 7.8748 7.8748 10.0959 10.0959 13.7697 13.7697 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 1465 PWs) bands (ev): -6.7999 -6.7999 3.4007 3.4007 3.7716 3.7716 5.5421 5.5421 6.1860 6.1860 6.7927 6.7927 6.8459 6.8459 7.1329 7.1329 7.3628 7.3628 8.3761 8.3761 13.9801 13.9801 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1252 ( 1468 PWs) bands (ev): -6.7690 -6.7690 2.6963 2.6963 3.9538 3.9538 5.8762 5.8762 6.3236 6.3236 6.5120 6.5120 6.9178 6.9178 7.1084 7.1084 7.5994 7.5994 8.9342 8.9342 13.2963 13.2963 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 0.9997 0.9997 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2503 ( 1469 PWs) bands (ev): -6.7176 -6.7176 2.0194 2.0194 4.0755 4.0755 6.0422 6.0422 6.3972 6.3972 6.5494 6.5494 6.8347 6.8347 7.0071 7.0071 7.8762 7.8762 9.9736 9.9736 13.4024 13.4024 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 0.8265 0.8265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 1475 PWs) bands (ev): -6.1305 -6.1305 1.8037 1.8037 3.8248 3.8248 5.9474 5.9474 6.5846 6.5846 6.8890 6.8890 7.1316 7.1316 7.4428 7.4428 7.6298 7.6298 8.8210 8.8210 12.0319 12.0319 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1252 ( 1469 PWs) bands (ev): -6.1099 -6.1099 1.8988 1.8988 3.5153 3.5153 5.9671 5.9671 6.5808 6.5808 6.6297 6.6297 6.9999 6.9999 7.1721 7.1721 8.0503 8.0503 9.3555 9.3555 11.3068 11.3068 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 0.8899 0.8899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2503 ( 1466 PWs) bands (ev): -6.0760 -6.0760 2.0955 2.0955 3.0358 3.0358 5.9603 5.9603 6.3970 6.3970 6.6470 6.6470 6.9013 6.9013 7.0034 7.0034 8.1069 8.1069 9.4153 9.4153 12.4459 12.4459 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 0.9999 0.9999 0.8617 0.8617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 1490 PWs) bands (ev): -5.7796 -5.7796 1.0012 1.0012 3.9915 3.9915 6.0868 6.0868 6.4793 6.4793 6.9417 6.9417 7.4115 7.4115 7.7723 7.7723 7.9888 7.9888 9.5812 9.5812 11.1268 11.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1252 ( 1470 PWs) bands (ev): -5.7662 -5.7662 1.1127 1.1127 3.8658 3.8658 6.0080 6.0080 6.5322 6.5322 6.8632 6.8632 6.9819 6.9819 7.2442 7.2442 8.3129 8.3129 9.6130 9.6130 10.6026 10.6026 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 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2503 ( 1472 PWs) bands (ev): -5.7442 -5.7442 1.3169 1.3169 3.6629 3.6629 5.7396 5.7396 6.3464 6.3464 6.6946 6.6946 6.8194 6.8194 7.0726 7.0726 8.2583 8.2583 9.0836 9.0836 12.2869 12.2869 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 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 1471 PWs) bands (ev): -6.2823 -6.2823 3.8048 3.8048 4.1336 4.1336 4.5519 4.5519 6.0037 6.0037 6.6119 6.6119 6.7034 6.7034 6.8302 6.8302 7.5097 7.5097 8.5388 8.5388 13.8387 13.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1252 ( 1480 PWs) bands (ev): -6.2554 -6.2554 3.2487 3.2487 4.2870 4.2870 4.5261 4.5261 6.2932 6.2932 6.4862 6.4862 6.8206 6.8206 6.9983 6.9983 7.2552 7.2552 9.1124 9.1124 13.7501 13.7501 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 0.9006 0.9006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2503 ( 1477 PWs) bands (ev): -6.2109 -6.2109 2.6512 2.6512 4.3712 4.3712 4.6300 4.6300 6.4049 6.4049 6.5390 6.5390 6.7926 6.7926 6.8969 6.8969 7.3085 7.3085 9.9648 9.9648 13.6046 13.6046 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 1476 PWs) bands (ev): -5.6242 -5.6242 2.3645 2.3645 4.3159 4.3159 5.0357 5.0357 6.2243 6.2243 6.5348 6.5348 6.6570 6.6570 7.1757 7.1757 7.5743 7.5743 9.2684 9.2684 12.8317 12.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1252 ( 1481 PWs) bands (ev): -5.6039 -5.6039 2.4349 2.4349 3.9722 3.9722 5.0098 5.0098 6.2723 6.2723 6.5617 6.5617 6.7576 6.7576 7.1599 7.1599 7.4553 7.4553 9.5343 9.5343 12.1927 12.1927 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2503 ( 1475 PWs) bands (ev): -5.5706 -5.5706 2.5632 2.5632 3.5116 3.5116 4.9722 4.9722 6.4752 6.4752 6.5682 6.5682 6.8863 6.8863 6.9831 6.9831 7.2591 7.2591 9.6574 9.6574 12.3560 12.3560 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 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 1476 PWs) bands (ev): -5.2810 -5.2810 1.5759 1.5759 4.5258 4.5258 5.3792 5.3792 6.2815 6.2815 6.5355 6.5355 6.6329 6.6329 7.3291 7.3291 7.5749 7.5749 10.6297 10.6297 11.0797 11.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1252 ( 1478 PWs) bands (ev): -5.2653 -5.2653 1.6534 1.6534 4.2761 4.2761 5.4118 5.4118 6.2378 6.2378 6.5174 6.5174 6.6347 6.6347 7.2635 7.2635 7.6257 7.6257 10.0854 10.0854 11.1724 11.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2503 ( 1492 PWs) bands (ev): -5.2395 -5.2395 1.7886 1.7886 3.9702 3.9702 5.1887 5.1887 6.4385 6.4385 6.7044 6.7044 6.7535 6.7535 7.0345 7.0345 7.3368 7.3368 9.3239 9.3239 12.0883 12.0883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3887 0.3887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 1488 PWs) bands (ev): -4.9843 -4.9843 2.9709 2.9709 3.2656 3.2656 4.9909 4.9909 5.9691 5.9691 6.3159 6.3159 6.8392 6.8392 7.3025 7.3025 7.3226 7.3226 10.1378 10.1378 12.2982 12.2982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1252 ( 1493 PWs) bands (ev): -4.9645 -4.9645 3.0023 3.0023 3.2388 3.2388 4.5496 4.5496 6.1723 6.1723 6.5271 6.5271 6.8731 6.8731 7.2943 7.2943 7.4408 7.4408 10.0234 10.0234 11.9882 11.9882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2503 ( 1481 PWs) bands (ev): -4.9318 -4.9318 3.0179 3.0179 3.2381 3.2381 4.0561 4.0561 6.5360 6.5360 6.9253 6.9253 6.9766 6.9766 7.1780 7.1780 7.2604 7.2604 9.9623 9.9623 11.5014 11.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9781 0.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 1472 PWs) bands (ev): -4.6533 -4.6533 2.3294 2.3294 3.5365 3.5365 5.3502 5.3502 5.8857 5.8857 6.2941 6.2941 6.6882 6.6882 7.0567 7.0567 7.4886 7.4886 10.7794 10.7794 11.9785 11.9785 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 0.1105 0.1105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1252 ( 1486 PWs) bands (ev): -4.6337 -4.6337 2.3392 2.3392 3.4778 3.4778 4.8314 4.8314 6.2162 6.2162 6.4005 6.4005 6.8225 6.8225 7.3761 7.3761 7.4795 7.4795 10.6499 10.6499 11.4592 11.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2503 ( 1490 PWs) bands (ev): -4.6014 -4.6014 2.3535 2.3535 3.4039 3.4039 4.2862 4.2862 6.7147 6.7147 6.8395 6.8395 6.9861 6.9861 7.3546 7.3546 7.5087 7.5087 9.8986 9.8986 10.9899 10.9899 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 0.9570 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1472 PWs) bands (ev): -4.3304 -4.3304 2.6491 2.6491 2.8749 2.8749 5.7670 5.7670 6.1574 6.1574 6.2209 6.2209 6.3356 6.3356 6.4707 6.4707 7.6927 7.6927 10.5153 10.5153 12.8513 12.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1252 ( 1472 PWs) bands (ev): -4.3081 -4.3081 2.6048 2.6048 2.8246 2.8246 4.9885 4.9885 6.3975 6.3975 6.4558 6.4558 6.6221 6.6221 7.1311 7.1311 7.6948 7.6948 10.3981 10.3981 11.7478 11.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2503 ( 1472 PWs) bands (ev): -4.2713 -4.2713 2.5379 2.5379 2.7500 2.7500 4.3821 4.3821 6.8250 6.8250 6.9230 6.9230 6.9587 6.9587 7.6675 7.6675 7.7825 7.7825 10.1367 10.1367 10.5093 10.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0283 ev ! total energy = -81.82914459 Ry Harris-Foulkes estimate = -81.82914459 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.78623446 Ry hartree contribution = 13.85702583 Ry xc contribution = -36.90977700 Ry ewald contribution = -54.98980030 Ry smearing contrib. (-TS) = -0.00035866 Ry convergence has been achieved in 11 iterations Writing output data file FeSe.save init_run : 0.42s CPU 0.46s WALL ( 1 calls) electrons : 11.23s CPU 11.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.32s CPU 9.71s WALL ( 11 calls) sum_band : 1.70s CPU 1.72s WALL ( 11 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.00s CPU 0.01s WALL ( 12 calls) newd : 0.20s CPU 0.19s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1035 calls) cegterg : 9.00s CPU 9.29s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.52s WALL ( 495 calls) addusdens : 0.09s CPU 0.08s WALL ( 11 calls) Called by *egterg: h_psi : 5.33s CPU 5.58s WALL ( 1740 calls) s_psi : 0.14s CPU 0.16s WALL ( 1740 calls) g_psi : 0.00s CPU 0.01s WALL ( 1200 calls) cdiaghg : 3.21s CPU 3.20s WALL ( 1695 calls) cegterg:over : 0.22s CPU 0.20s WALL ( 1200 calls) cegterg:upda : 0.16s CPU 0.16s WALL ( 1200 calls) cegterg:last : 0.03s CPU 0.07s WALL ( 497 calls) cdiaghg:chol : 0.18s CPU 0.18s WALL ( 1695 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1695 calls) cdiaghg:para : 0.21s CPU 0.23s WALL ( 3390 calls) Called by h_psi: h_psi:vloc : 4.92s CPU 5.18s WALL ( 1740 calls) h_psi:vnl : 0.39s CPU 0.40s WALL ( 1740 calls) add_vuspsi : 0.23s CPU 0.21s WALL ( 1740 calls) General routines calbec : 0.21s CPU 0.24s WALL ( 2235 calls) fft : 0.03s CPU 0.04s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 5.60s CPU 5.87s WALL ( 134424 calls) interpolate : 0.02s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 2.72s CPU 2.80s WALL ( 134872 calls) PWSCF : 13.46s CPU 15.15s WALL This run was terminated on: 18:23: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=