Program PWSCF v.5.4.0 starts on 22Mar2017 at 7: 6:27 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 10 2 553 368 50 Max 14 11 3 562 387 65 Sum 955 745 211 40017 27223 4331 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 643.8633 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 7.634493 celldm(2)= 1.000000 celldm(3)= 1.670792 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.670792 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.598519 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1496296), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2992593), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1496296), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2992593), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1496296), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2992593), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1496296), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2992593), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1496296), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2992593), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1496296), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2992593), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1496296), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2992593), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1496296), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2992593), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1496296), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2992593), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1496296), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2992593), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1496296), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1496296), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1496296), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1496296), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1496296), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 40017 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 27223 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 30) NL pseudopotentials 0.08 Mb ( 52, 102) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 104, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 21.99931, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 6.8 secs total energy = -127.42890291 Ry Harris-Foulkes estimate = -127.96874126 Ry estimated scf accuracy < 0.65597149 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.8 total cpu time spent up to now is 11.9 secs total energy = -125.77010237 Ry Harris-Foulkes estimate = -130.50399247 Ry estimated scf accuracy < 29.12935281 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.2 total cpu time spent up to now is 16.7 secs total energy = -127.92950723 Ry Harris-Foulkes estimate = -127.93947510 Ry estimated scf accuracy < 0.04426373 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.8 total cpu time spent up to now is 19.2 secs total energy = -127.93339403 Ry Harris-Foulkes estimate = -127.93349587 Ry estimated scf accuracy < 0.00850181 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 1.1 total cpu time spent up to now is 21.5 secs total energy = -127.93360632 Ry Harris-Foulkes estimate = -127.93403070 Ry estimated scf accuracy < 0.00149215 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 3.3 total cpu time spent up to now is 25.1 secs total energy = -127.93390782 Ry Harris-Foulkes estimate = -127.93404834 Ry estimated scf accuracy < 0.00058819 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 1.1 total cpu time spent up to now is 27.4 secs total energy = -127.93391921 Ry Harris-Foulkes estimate = -127.93395212 Ry estimated scf accuracy < 0.00007664 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 2.4 total cpu time spent up to now is 30.6 secs total energy = -127.93394197 Ry Harris-Foulkes estimate = -127.93395196 Ry estimated scf accuracy < 0.00003609 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -127.93394354 Ry Harris-Foulkes estimate = -127.93394471 Ry estimated scf accuracy < 0.00000411 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36.2 secs total energy = -127.93394436 Ry Harris-Foulkes estimate = -127.93394437 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.7 total cpu time spent up to now is 39.5 secs total energy = -127.93394436 Ry Harris-Foulkes estimate = -127.93394438 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -8.3924 -8.3924 -7.6497 -7.6497 0.0657 0.0657 2.5763 2.5763 3.0355 3.0355 3.1510 3.1510 4.3407 4.3407 4.4085 4.4085 4.7879 4.7879 4.8352 4.8352 4.8933 4.8933 5.8476 5.8476 6.1085 6.1085 8.2226 8.2226 9.3504 9.3504 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 k = 0.0000 0.0000 0.1496 ( 3388 PWs) bands (ev): -8.3068 -8.3068 -7.7660 -7.7660 0.4363 0.4363 2.5971 2.5971 2.7842 2.7842 3.0672 3.0672 3.8523 3.8523 4.3252 4.3252 4.8106 4.8106 4.8341 4.8341 4.9306 4.9306 5.9043 5.9043 6.1849 6.1849 8.9253 8.9253 9.4712 9.4712 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 k = 0.0000 0.0000-0.2993 ( 3400 PWs) bands (ev): -8.1507 -8.1507 -7.9522 -7.9522 1.1098 1.1098 1.9557 1.9557 2.6853 2.6853 3.1019 3.1019 3.5879 3.5879 4.2434 4.2434 4.8131 4.8131 4.8325 4.8325 4.9443 4.9443 5.9581 5.9581 6.2578 6.2578 9.5302 9.5302 9.6983 9.6983 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 k = 0.0000 0.1443-0.0000 ( 3385 PWs) bands (ev): -8.3016 -8.3016 -7.6034 -7.6034 0.2014 0.2014 2.3542 2.3542 2.7805 2.7805 2.9225 2.9225 3.7434 3.7434 4.1035 4.1035 4.8081 4.8081 4.9664 4.9664 5.0534 5.0534 5.8295 5.8295 5.9937 5.9937 8.8753 8.8753 9.9979 9.9979 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 k = 0.0000 0.1443 0.1496 ( 3398 PWs) bands (ev): -8.2194 -8.2194 -7.7127 -7.7127 0.5366 0.5366 2.2716 2.2716 2.6492 2.6492 2.9680 2.9680 3.5209 3.5209 3.8406 3.8406 4.8206 4.8206 4.9754 4.9754 5.1019 5.1019 5.7736 5.7736 6.0688 6.0688 9.4100 9.4100 10.0840 10.0840 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 k = 0.0000 0.1443-0.2993 ( 3404 PWs) bands (ev): -8.0695 -8.0695 -7.8888 -7.8888 1.1249 1.1249 1.7648 1.7648 2.6684 2.6684 2.9665 2.9665 3.2636 3.2636 3.8009 3.8009 4.8276 4.8276 4.9713 4.9713 5.1543 5.1543 5.7409 5.7409 6.0333 6.0333 9.7083 9.7083 10.2139 10.2139 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 k = 0.0000 0.2887-0.0000 ( 3376 PWs) bands (ev): -8.0592 -8.0592 -7.4952 -7.4952 0.5512 0.5512 1.5809 1.5809 1.9867 1.9867 2.7677 2.7677 3.1210 3.1210 3.6171 3.6171 4.7488 4.7488 5.0830 5.0830 5.1653 5.1653 5.8381 5.8381 5.9902 5.9902 9.3054 9.3054 10.0716 10.0716 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 k = 0.0000 0.2887 0.1496 ( 3388 PWs) bands (ev): -7.9865 -7.9865 -7.5854 -7.5854 0.7608 0.7608 1.4527 1.4527 2.1235 2.1235 2.7877 2.7877 3.0268 3.0268 3.3655 3.3655 4.7610 4.7610 5.0858 5.0858 5.1642 5.1642 5.8469 5.8469 6.0214 6.0214 9.4784 9.4784 10.0192 10.0192 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 k = 0.0000 0.2887-0.2993 ( 3392 PWs) bands (ev): -7.8593 -7.8593 -7.7281 -7.7281 0.9512 0.9512 1.2546 1.2546 2.4302 2.4302 2.6316 2.6316 2.9677 2.9677 3.4178 3.4178 4.7634 4.7634 5.1150 5.1150 5.2437 5.2437 5.5951 5.5951 5.8587 5.8587 8.9671 8.9671 10.3607 10.3607 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 k = 0.0000 0.4330-0.0000 ( 3398 PWs) bands (ev): -7.7606 -7.7606 -7.4097 -7.4097 0.5001 0.5001 1.0581 1.0581 1.6252 1.6252 2.6143 2.6143 2.7501 2.7501 3.1469 3.1469 4.6853 4.6853 5.1174 5.1174 5.1949 5.1949 5.8482 5.8482 6.0368 6.0368 8.6905 8.6905 9.9142 9.9142 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 k = 0.0000 0.4330 0.1496 ( 3392 PWs) bands (ev): -7.7052 -7.7052 -7.4708 -7.4708 0.5393 0.5393 0.8027 0.8027 1.9989 1.9989 2.4892 2.4892 2.9234 2.9234 2.9825 2.9825 4.6925 4.6925 5.1131 5.1131 5.1861 5.1861 5.8937 5.8937 6.1338 6.1338 8.5315 8.5315 9.8177 9.8177 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 k = 0.0000 0.4330-0.2993 ( 3380 PWs) bands (ev): -7.6217 -7.6217 -7.5573 -7.5573 0.3857 0.3857 0.7387 0.7387 2.2871 2.2871 2.5850 2.5850 2.8017 2.8017 3.2370 3.2370 4.6824 4.6824 5.1238 5.1238 5.2124 5.2124 5.7630 5.7630 5.9107 5.9107 8.2847 8.2847 9.6645 9.6645 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 k = 0.0000-0.5774 0.0000 ( 3418 PWs) bands (ev): -7.5902 -7.5902 -7.4093 -7.4093 0.1860 0.1860 0.9562 0.9562 1.9052 1.9052 2.2857 2.2857 2.7887 2.7887 2.8776 2.8776 4.6588 4.6588 5.1127 5.1127 5.1864 5.1864 5.8231 5.8231 6.0469 6.0469 8.4946 8.4946 9.7518 9.7518 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 k = 0.0000-0.5774 0.1496 ( 3392 PWs) bands (ev): -7.5630 -7.5630 -7.4349 -7.4349 0.1248 0.1248 0.7340 0.7340 2.0679 2.0679 2.4711 2.4711 2.7489 2.7489 3.0632 3.0632 4.6540 4.6540 5.1125 5.1125 5.1862 5.1862 5.8591 5.8591 6.0308 6.0308 8.0748 8.0748 9.6759 9.6759 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 k = 0.0000-0.5774-0.2993 ( 3396 PWs) bands (ev): -7.4998 -7.4998 -7.4966 -7.4966 0.0957 0.0957 0.5228 0.5228 2.2495 2.2495 2.6014 2.6014 2.7451 2.7451 3.2197 3.2197 4.6423 4.6423 5.1113 5.1113 5.1853 5.1853 5.7876 5.7876 6.0829 6.0829 8.0362 8.0362 9.3193 9.3193 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 k = 0.1250 0.2165-0.0000 ( 3392 PWs) bands (ev): -8.1346 -8.1346 -7.5257 -7.5257 0.4491 0.4491 1.9210 1.9210 2.1571 2.1571 2.7408 2.7408 3.2030 3.2030 3.7516 3.7516 4.8427 4.8427 5.0538 5.0538 5.1505 5.1505 5.7520 5.7520 5.9675 5.9675 9.5282 9.5282 10.5204 10.5204 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 k = 0.1250 0.2165 0.1496 ( 3385 PWs) bands (ev): -8.0609 -8.0609 -7.6193 -7.6193 0.6734 0.6734 1.7795 1.7795 2.2484 2.2484 2.7595 2.7595 3.1310 3.1310 3.5664 3.5664 4.8651 4.8651 5.0437 5.0437 5.1934 5.1934 5.7428 5.7428 5.8410 5.8410 9.4495 9.4495 10.8080 10.8081 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 k = 0.1250 0.2165-0.2993 ( 3392 PWs) bands (ev): -7.9234 -7.9234 -7.7764 -7.7764 1.0572 1.0572 1.4350 1.4350 2.5604 2.5604 2.6339 2.6339 3.0411 3.0411 3.3724 3.3724 4.8814 4.8814 5.0439 5.0439 5.2559 5.2559 5.5954 5.5954 5.8177 5.8177 9.4579 9.4579 10.7923 10.7923 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 k = 0.1250 0.3608-0.0000 ( 3389 PWs) bands (ev): -7.8612 -7.8612 -7.4263 -7.4263 0.7312 0.7312 1.1762 1.1762 1.6704 1.6704 2.5031 2.5031 2.7206 2.7206 3.2651 3.2651 4.8415 4.8415 5.1154 5.1154 5.1996 5.1996 5.6526 5.6526 6.0225 6.0225 9.0743 9.0743 10.6595 10.6595 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 k = 0.1250 0.3608 0.1496 ( 3388 PWs) bands (ev): -7.8013 -7.8013 -7.4955 -7.4955 0.7920 0.7920 0.9905 0.9905 1.9742 1.9742 2.4913 2.4913 2.7150 2.7150 3.1138 3.1138 4.8653 4.8653 5.0831 5.0831 5.1893 5.1893 5.7214 5.7214 6.0143 6.0143 9.2252 9.2252 10.1189 10.1189 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 k = 0.1250 0.3608-0.2993 ( 3400 PWs) bands (ev): -7.6969 -7.6969 -7.6077 -7.6077 0.6865 0.6865 0.9700 0.9700 2.2530 2.2530 2.4907 2.4907 2.7738 2.7738 3.0734 3.0734 4.8556 4.8556 5.0947 5.0947 5.2096 5.2096 5.7025 5.7025 5.7851 5.7851 8.9328 8.9328 10.3109 10.3109 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 k = 0.1250 0.5052-0.0000 ( 3402 PWs) bands (ev): -7.6081 -7.6081 -7.3929 -7.3929 0.3486 0.3486 1.0266 1.0266 1.8133 1.8133 2.3065 2.3065 2.4347 2.4347 2.8338 2.8338 4.8269 4.8269 5.1177 5.1177 5.1975 5.1975 5.7183 5.7183 5.9019 5.9019 8.5682 8.5682 10.5083 10.5083 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 k = 0.1250 0.5052 0.1496 ( 3392 PWs) bands (ev): -7.5707 -7.5707 -7.4304 -7.4304 0.3420 0.3420 0.7854 0.7854 1.9874 1.9874 2.3145 2.3145 2.5887 2.5887 2.8390 2.8390 4.8252 4.8252 5.1069 5.1069 5.1834 5.1834 5.7391 5.7391 6.0491 6.0491 8.5428 8.5428 10.1708 10.1708 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 k = 0.1250 0.5052-0.2993 ( 3390 PWs) bands (ev): -7.5138 -7.5138 -7.4862 -7.4862 0.2696 0.2696 0.6448 0.6448 2.0803 2.0803 2.3177 2.3177 2.7363 2.7363 3.0048 3.0048 4.7934 4.7934 5.1108 5.1108 5.1877 5.1877 5.7514 5.7514 6.0328 6.0328 8.4985 8.4985 9.6857 9.6857 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 k = 0.2500 0.4330-0.0000 ( 3380 PWs) bands (ev): -7.6236 -7.6236 -7.3789 -7.3789 0.5977 0.5977 1.0415 1.0415 1.7616 1.7616 2.0458 2.0458 2.2965 2.2965 2.8361 2.8361 4.9404 4.9404 5.1244 5.1244 5.2279 5.2279 5.5154 5.5154 5.8820 5.8820 8.5537 8.5537 11.5602 11.5602 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1496 ( 3381 PWs) bands (ev): -7.5892 -7.5892 -7.4139 -7.4139 0.5627 0.5627 0.8870 0.8870 1.7625 1.7625 2.1619 2.1619 2.3764 2.3764 2.9031 2.9031 4.9375 4.9375 5.1053 5.1053 5.1941 5.1941 5.5916 5.5916 5.9657 5.9657 8.8922 8.8922 10.3074 10.3074 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 k = 0.2500 0.4330-0.2993 ( 3382 PWs) bands (ev): -7.5213 -7.5213 -7.4824 -7.4824 0.5146 0.5146 0.8023 0.8023 1.7536 1.7536 2.0572 2.0572 2.7252 2.7252 2.8834 2.8834 4.9348 4.9348 5.0774 5.0774 5.1774 5.1774 5.7507 5.7507 5.9595 5.9595 9.1335 9.1335 10.1148 10.1148 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 k = 0.2500 0.5774-0.0000 ( 3392 PWs) bands (ev): -7.4814 -7.4814 -7.3969 -7.3969 0.4560 0.4560 1.0625 1.0625 1.7162 1.7162 2.0055 2.0055 2.2336 2.2336 2.5308 2.5308 4.9414 4.9414 5.1456 5.1456 5.2394 5.2394 5.5683 5.5683 5.6931 5.6931 8.2782 8.2782 11.6747 11.6747 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 k = 0.2500 0.5774 0.1496 ( 3394 PWs) bands (ev): -7.4678 -7.4678 -7.4079 -7.4079 0.4819 0.4819 0.9026 0.9026 1.4885 1.4885 1.9660 1.9660 2.5047 2.5047 2.7144 2.7144 4.9342 4.9342 5.1167 5.1167 5.2105 5.2105 5.6655 5.6655 5.8716 5.8716 8.6951 8.6951 10.6716 10.6716 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 k = 0.2500 0.5774-0.2993 ( 3390 PWs) bands (ev): -7.4383 -7.4383 -7.4347 -7.4347 0.5062 0.5062 0.7643 0.7643 1.4413 1.4413 1.7845 1.7845 2.7355 2.7355 2.8817 2.8817 4.9261 4.9261 5.0961 5.0961 5.1865 5.1865 5.8279 5.8279 6.0292 6.0292 9.1800 9.1800 9.9998 9.9998 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 k = 0.0000 0.1443-0.1496 ( 3398 PWs) bands (ev): -8.2203 -8.2203 -7.7116 -7.7116 0.5260 0.5260 2.2826 2.2826 2.6265 2.6265 2.9509 2.9509 3.4977 3.4977 3.9787 3.9787 4.8259 4.8259 4.9715 4.9715 5.1319 5.1319 5.7605 5.7605 5.9490 5.9490 9.2551 9.2551 10.1001 10.1001 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 k = 0.0000 0.2887-0.1496 ( 3388 PWs) bands (ev): -7.9928 -7.9928 -7.5773 -7.5773 0.6416 0.6416 1.5758 1.5758 2.0188 2.0188 2.7327 2.7327 3.1302 3.1302 3.6812 3.6812 4.7497 4.7497 5.1153 5.1153 5.2513 5.2513 5.5837 5.5837 5.8213 5.8213 8.7758 8.7758 10.3385 10.3385 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 k = 0.0000 0.4330-0.1496 ( 3392 PWs) bands (ev): -7.7210 -7.7210 -7.4522 -7.4522 0.3273 0.3273 0.9934 0.9934 1.8585 1.8585 2.6380 2.6380 2.8204 2.8204 3.3633 3.3633 4.6739 4.6739 5.1264 5.1264 5.2299 5.2299 5.6921 5.6921 5.8821 5.8821 8.1750 8.1750 9.8683 9.8683 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 k =-0.1250 0.3608-0.1496 ( 3388 PWs) bands (ev): -7.8082 -7.8082 -7.4871 -7.4871 0.6039 0.6039 1.1809 1.1809 1.8934 1.8934 2.4828 2.4828 2.7676 2.7676 3.3053 3.3053 4.8295 4.8295 5.1232 5.1232 5.2337 5.2337 5.5604 5.5604 5.9007 5.9007 8.7781 8.7781 10.6670 10.6670 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 k =-0.1250 0.5052-0.1496 ( 3392 PWs) bands (ev): -7.5828 -7.5828 -7.4170 -7.4170 0.2550 0.2550 0.8683 0.8683 1.9065 1.9065 2.3733 2.3733 2.5541 2.5541 3.0008 3.0008 4.7996 4.7996 5.1211 5.1211 5.2070 5.2070 5.6659 5.6659 5.9445 5.9445 8.3973 8.3973 10.3214 10.3214 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 the Fermi energy is 5.3934 ev ! total energy = -127.93394437 Ry Harris-Foulkes estimate = -127.93394437 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.68626939 Ry hartree contribution = 24.88425226 Ry xc contribution = -62.19854586 Ry ewald contribution = -70.93338123 Ry smearing contrib. (-TS) = -0.00000015 Ry convergence has been achieved in 12 iterations Writing output data file FeI2.save init_run : 2.32s CPU 1.27s WALL ( 1 calls) electrons : 73.94s CPU 38.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 0.90s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 60.92s CPU 31.88s WALL ( 12 calls) sum_band : 10.83s CPU 5.69s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.04s WALL ( 13 calls) newd : 2.07s CPU 1.05s WALL ( 13 calls) mix_rho : 0.10s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.07s WALL ( 875 calls) cegterg : 59.72s CPU 31.21s WALL ( 420 calls) Called by sum_band: sum_band:bec : 4.20s CPU 2.15s WALL ( 420 calls) addusdens : 0.41s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 31.81s CPU 17.09s WALL ( 1551 calls) s_psi : 1.41s CPU 0.77s WALL ( 1551 calls) g_psi : 0.03s CPU 0.01s WALL ( 1096 calls) cdiaghg : 23.32s CPU 11.82s WALL ( 1516 calls) cegterg:over : 1.62s CPU 0.83s WALL ( 1096 calls) cegterg:upda : 1.00s CPU 0.55s WALL ( 1096 calls) cegterg:last : 0.46s CPU 0.21s WALL ( 422 calls) cdiaghg:chol : 1.02s CPU 0.50s WALL ( 1516 calls) cdiaghg:inve : 0.16s CPU 0.10s WALL ( 1516 calls) cdiaghg:para : 1.34s CPU 0.70s WALL ( 3032 calls) Called by h_psi: h_psi:vloc : 28.26s CPU 15.23s WALL ( 1551 calls) h_psi:vnl : 3.52s CPU 1.84s WALL ( 1551 calls) add_vuspsi : 2.15s CPU 1.09s WALL ( 1551 calls) General routines calbec : 1.81s CPU 0.99s WALL ( 1971 calls) fft : 0.30s CPU 0.16s WALL ( 387 calls) ffts : 0.10s CPU 0.05s WALL ( 100 calls) fftw : 32.64s CPU 17.59s WALL ( 159220 calls) interpolate : 0.15s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 18.13s CPU 9.74s WALL ( 159707 calls) PWSCF : 1m19.95s CPU 0m44.60s WALL This run was terminated on: 7: 7:12 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=