Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 47 34 10 1309 786 126 Max 48 35 11 1312 796 129 Sum 1723 1237 361 47183 28475 4573 bravais-lattice index = 14 lattice parameter (alat) = 9.8267 a.u. unit-cell volume = 670.9766 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 9.826695 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 47183 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 28475 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 198, 64) NL pseudopotentials 0.31 Mb ( 99, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1311) G-vector shells 0.00 Mb ( 356) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 198, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 53.98972, renormalised to 54.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.8 secs total energy = -411.57192329 Ry Harris-Foulkes estimate = -412.00111248 Ry estimated scf accuracy < 0.56539121 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.5 total cpu time spent up to now is 21.7 secs total energy = -410.80145556 Ry Harris-Foulkes estimate = -413.03953745 Ry estimated scf accuracy < 10.55618503 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.9 total cpu time spent up to now is 29.8 secs total energy = -411.85147304 Ry Harris-Foulkes estimate = -411.91664462 Ry estimated scf accuracy < 0.33016137 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 34.1 secs total energy = -411.87141502 Ry Harris-Foulkes estimate = -411.89292483 Ry estimated scf accuracy < 0.47836568 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.9 secs total energy = -411.88675536 Ry Harris-Foulkes estimate = -411.88724829 Ry estimated scf accuracy < 0.00382050 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-06, avg # of iterations = 5.9 total cpu time spent up to now is 46.3 secs total energy = -411.89070547 Ry Harris-Foulkes estimate = -411.89245848 Ry estimated scf accuracy < 0.02055936 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-06, avg # of iterations = 1.6 total cpu time spent up to now is 50.3 secs total energy = -411.88985663 Ry Harris-Foulkes estimate = -411.89098556 Ry estimated scf accuracy < 0.00779019 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-06, avg # of iterations = 3.9 total cpu time spent up to now is 55.6 secs total energy = -411.89059762 Ry Harris-Foulkes estimate = -411.89062077 Ry estimated scf accuracy < 0.00014201 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -411.89063381 Ry Harris-Foulkes estimate = -411.89063588 Ry estimated scf accuracy < 0.00001485 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 4.4 total cpu time spent up to now is 67.4 secs total energy = -411.89063805 Ry Harris-Foulkes estimate = -411.89063892 Ry estimated scf accuracy < 0.00000886 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 71.2 secs total energy = -411.89063782 Ry Harris-Foulkes estimate = -411.89063824 Ry estimated scf accuracy < 0.00000329 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 2.7 total cpu time spent up to now is 75.6 secs total energy = -411.89063804 Ry Harris-Foulkes estimate = -411.89063807 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 4.7 total cpu time spent up to now is 83.1 secs total energy = -411.89063820 Ry Harris-Foulkes estimate = -411.89063823 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 86.9 secs total energy = -411.89063819 Ry Harris-Foulkes estimate = -411.89063821 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 1.7 total cpu time spent up to now is 90.9 secs total energy = -411.89063819 Ry Harris-Foulkes estimate = -411.89063820 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 97.3 secs total energy = -411.89063820 Ry Harris-Foulkes estimate = -411.89063821 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 1.0 total cpu time spent up to now is 101.2 secs total energy = -411.89063820 Ry Harris-Foulkes estimate = -411.89063820 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 1.0 total cpu time spent up to now is 105.0 secs total energy = -411.89063820 Ry Harris-Foulkes estimate = -411.89063820 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 3.4 total cpu time spent up to now is 109.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -29.6253 -29.6253 -29.4433 -29.4433 -10.8163 -10.8163 -10.4164 -10.4164 -9.4300 -9.4300 -9.4300 -9.4300 -8.9692 -8.9692 -8.9692 -8.9692 5.6473 5.6473 9.0196 9.0196 9.3536 9.3536 9.3788 9.3788 9.3788 9.3788 10.4341 10.4341 10.4380 10.4380 10.4380 10.4380 10.4685 10.4685 10.4685 10.4685 11.7196 11.7196 11.7196 11.7196 11.9854 11.9854 11.9854 11.9854 12.0445 12.0445 12.1605 12.1605 12.1605 12.1605 12.2064 12.2064 12.2064 12.2064 12.2407 12.2407 12.4325 12.4325 12.5243 12.5243 12.5243 12.5243 13.2062 13.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.1329 0.1329 0.1329 0.1329 0.0052 0.0052 0.0052 0.0052 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3557 PWs) bands (ev): -29.6163 -29.6163 -29.4524 -29.4524 -10.8031 -10.8031 -10.4498 -10.4498 -9.4448 -9.4448 -9.3890 -9.3890 -8.9945 -8.9945 -8.9535 -8.9535 5.9372 5.9372 9.0783 9.0783 9.3759 9.3759 9.3958 9.3958 9.4372 9.4372 10.2501 10.2501 10.4446 10.4446 10.4449 10.4449 10.5136 10.5136 10.5179 10.5179 11.5344 11.5344 11.5379 11.5379 11.6784 11.6784 11.8124 11.8124 11.8146 11.8146 12.1111 12.1111 12.1203 12.1203 12.1426 12.1426 12.2047 12.2047 12.2955 12.2955 12.3462 12.3462 12.7065 12.7065 12.7121 12.7121 12.8014 12.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8526 0.8526 0.7454 0.7454 0.3634 0.3634 0.0059 0.0059 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 0.4082 ( 3548 PWs) bands (ev): -29.5944 -29.5944 -29.4744 -29.4744 -10.7695 -10.7695 -10.5212 -10.5212 -9.4715 -9.4715 -9.2961 -9.2961 -9.0569 -9.0569 -8.9247 -8.9247 6.7202 6.7202 8.8773 8.8773 9.4337 9.4337 9.4574 9.4574 9.7257 9.7257 9.8394 9.8394 10.5183 10.5183 10.5297 10.5297 10.6544 10.6544 10.6600 10.6600 10.9939 10.9939 11.1552 11.1552 11.1887 11.1887 11.2493 11.2493 11.4392 11.4392 11.4878 11.4878 12.1084 12.1084 12.1219 12.1219 12.1927 12.1927 12.2935 12.2935 12.3465 12.3465 13.0344 13.0344 13.2255 13.2255 13.3382 13.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8759 0.8759 0.7230 0.7230 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3582 PWs) bands (ev): -29.5797 -29.5797 -29.4892 -29.4892 -10.7452 -10.7452 -10.5637 -10.5637 -9.4838 -9.4838 -9.2296 -9.2296 -9.1085 -9.1085 -8.9114 -8.9114 7.5089 7.5089 8.2774 8.2774 9.4786 9.4786 9.5088 9.5088 9.5592 9.5592 10.0732 10.0732 10.6104 10.6104 10.6335 10.6335 10.7546 10.7546 10.7766 10.7766 10.8149 10.8149 10.8151 10.8151 10.8740 10.8740 10.8795 10.8795 11.2905 11.2905 11.3437 11.3437 12.0931 12.0931 12.1051 12.1051 12.1751 12.1751 12.3104 12.3104 12.3591 12.3591 13.2259 13.2259 13.4261 13.4261 13.4769 13.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9561 0.9561 0.8999 0.8999 0.0497 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3557 PWs) bands (ev): -29.6163 -29.6163 -29.4524 -29.4524 -10.8031 -10.8031 -10.4498 -10.4498 -9.4448 -9.4448 -9.3890 -9.3890 -8.9945 -8.9945 -8.9535 -8.9535 5.9372 5.9372 9.0783 9.0783 9.3759 9.3759 9.3958 9.3958 9.4372 9.4372 10.2501 10.2501 10.4446 10.4446 10.4449 10.4449 10.5136 10.5136 10.5179 10.5179 11.5344 11.5344 11.5379 11.5379 11.6784 11.6784 11.8124 11.8124 11.8146 11.8146 12.1111 12.1111 12.1203 12.1203 12.1426 12.1426 12.2047 12.2047 12.2955 12.2955 12.3462 12.3462 12.7065 12.7065 12.7121 12.7121 12.8014 12.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8526 0.8526 0.7454 0.7454 0.3634 0.3634 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3543 PWs) bands (ev): -29.6131 -29.6131 -29.4556 -29.4556 -10.7983 -10.7983 -10.4609 -10.4609 -9.4216 -9.4216 -9.4070 -9.4070 -8.9802 -8.9802 -8.9676 -8.9676 6.0316 6.0316 9.1401 9.1401 9.1472 9.1472 9.5303 9.5303 9.5422 9.5422 10.2389 10.2389 10.4878 10.4878 10.4917 10.4917 10.5050 10.5050 10.5395 10.5395 11.4279 11.4279 11.4805 11.4805 11.6218 11.6218 11.7507 11.7507 11.7811 11.7811 11.9839 11.9839 11.9979 11.9979 12.1632 12.1632 12.1783 12.1783 12.4394 12.4394 12.4728 12.4728 12.4982 12.4982 12.5346 12.5346 12.7570 12.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1114 0.1114 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3544 PWs) bands (ev): -29.5945 -29.5945 -29.4744 -29.4744 -10.7701 -10.7701 -10.5203 -10.5203 -9.4521 -9.4521 -9.3300 -9.3300 -9.0307 -9.0307 -8.9369 -8.9369 6.6429 6.6429 8.9792 8.9792 9.2311 9.2311 9.6731 9.6731 9.7586 9.7586 10.0151 10.0151 10.5135 10.5135 10.5226 10.5226 10.6038 10.6038 10.6973 10.6973 11.0999 11.0999 11.1506 11.1506 11.2171 11.2171 11.2264 11.2264 11.4810 11.4810 11.5853 11.5853 11.9391 11.9391 11.9855 11.9855 12.1595 12.1595 12.2967 12.2967 12.4023 12.4023 12.6581 12.6581 12.7483 12.7483 13.1252 13.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3548 PWs) bands (ev): -29.5737 -29.5737 -29.4953 -29.4953 -10.7369 -10.7369 -10.5772 -10.5772 -9.4787 -9.4787 -9.2323 -9.2323 -9.1071 -9.1071 -8.9106 -8.9106 7.5103 7.5103 8.5255 8.5255 9.3415 9.3415 9.6429 9.6429 9.6674 9.6674 10.0840 10.0840 10.4818 10.4818 10.5773 10.5773 10.6220 10.6220 10.7925 10.7925 10.8167 10.8167 10.8797 10.8797 10.9451 10.9451 11.0000 11.0000 11.2849 11.2849 11.3426 11.3426 11.9380 11.9380 12.0035 12.0035 12.0844 12.0844 12.2199 12.2199 12.3116 12.3116 12.8396 12.8396 12.9219 12.9219 13.4966 13.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9762 0.9762 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3537 PWs) bands (ev): -29.5798 -29.5798 -29.4892 -29.4892 -10.7471 -10.7471 -10.5612 -10.5612 -9.4789 -9.4789 -9.2446 -9.2446 -9.0982 -9.0982 -8.9121 -8.9121 7.2263 7.2263 8.7855 8.7855 9.3585 9.3585 9.4600 9.4600 9.7224 9.7224 9.9729 9.9729 10.4858 10.4858 10.6638 10.6638 10.6922 10.6922 10.7255 10.7255 10.8117 10.8117 10.8991 10.8991 10.9951 10.9951 11.0572 11.0572 11.3628 11.3628 11.5117 11.5117 11.9669 11.9669 12.0113 12.0113 12.0664 12.0664 12.1890 12.1890 12.3773 12.3773 12.7526 12.7526 12.8338 12.8338 13.6427 13.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9936 0.9936 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3545 PWs) bands (ev): -29.6025 -29.6025 -29.4663 -29.4663 -10.7825 -10.7825 -10.4957 -10.4957 -9.4583 -9.4583 -9.3370 -9.3370 -9.0288 -9.0288 -8.9360 -8.9360 6.3888 6.3888 9.1473 9.1473 9.3073 9.3073 9.3331 9.3331 9.6952 9.6952 10.0270 10.0270 10.4721 10.4721 10.5244 10.5244 10.5635 10.5635 10.6687 10.6687 11.1049 11.1049 11.3774 11.3774 11.4134 11.4134 11.4610 11.4610 11.6223 11.6223 11.6475 11.6475 12.0491 12.0491 12.0755 12.0755 12.1814 12.1814 12.3744 12.3744 12.4295 12.4295 12.4693 12.4693 12.7335 12.7335 13.2196 13.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9875 0.9875 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3548 PWs) bands (ev): -29.5944 -29.5944 -29.4744 -29.4744 -10.7695 -10.7695 -10.5212 -10.5212 -9.4715 -9.4715 -9.2961 -9.2961 -9.0569 -9.0569 -8.9247 -8.9247 6.7202 6.7202 8.8773 8.8773 9.4337 9.4337 9.4574 9.4574 9.7257 9.7257 9.8394 9.8394 10.5183 10.5183 10.5297 10.5297 10.6544 10.6544 10.6600 10.6600 10.9939 10.9939 11.1552 11.1552 11.1887 11.1887 11.2493 11.2493 11.4392 11.4392 11.4878 11.4878 12.1084 12.1084 12.1219 12.1219 12.1927 12.1927 12.2935 12.2935 12.3465 12.3465 13.0344 13.0344 13.2255 13.2255 13.3382 13.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8759 0.8759 0.7230 0.7230 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3544 PWs) bands (ev): -29.5945 -29.5945 -29.4744 -29.4744 -10.7701 -10.7701 -10.5203 -10.5203 -9.4521 -9.4521 -9.3300 -9.3300 -9.0307 -9.0307 -8.9369 -8.9369 6.6429 6.6429 8.9792 8.9792 9.2311 9.2311 9.6731 9.6731 9.7586 9.7586 10.0151 10.0151 10.5135 10.5135 10.5226 10.5226 10.6038 10.6038 10.6973 10.6973 11.0999 11.0999 11.1506 11.1506 11.2171 11.2171 11.2264 11.2264 11.4810 11.4810 11.5853 11.5853 11.9391 11.9391 11.9855 11.9855 12.1595 12.1595 12.2967 12.2967 12.4023 12.4023 12.6581 12.6581 12.7483 12.7483 13.1252 13.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3535 PWs) bands (ev): -29.5799 -29.5799 -29.4891 -29.4891 -10.7467 -10.7467 -10.5611 -10.5611 -9.4009 -9.4009 -9.3765 -9.3765 -8.9896 -8.9896 -8.9677 -8.9677 7.0381 7.0381 8.7183 8.7183 9.4796 9.4796 9.9434 9.9434 9.9481 9.9481 10.0672 10.0672 10.3998 10.3998 10.7180 10.7180 10.7341 10.7341 10.7450 10.7450 10.8307 10.8307 10.8576 10.8576 11.1345 11.1345 11.1639 11.1639 11.1704 11.1704 11.2980 11.2980 11.7399 11.7399 11.7529 11.7529 12.1472 12.1472 12.3067 12.3067 12.3217 12.3217 12.4322 12.4322 12.6075 12.6075 13.1289 13.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2890 0.2890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3521 PWs) bands (ev): -29.5572 -29.5572 -29.5119 -29.5119 -10.7098 -10.7098 -10.6150 -10.6150 -9.4470 -9.4470 -9.2931 -9.2931 -9.0516 -9.0516 -8.9278 -8.9278 7.7279 7.7279 8.5318 8.5318 9.5039 9.5039 9.8044 9.8044 10.0891 10.0891 10.1717 10.1717 10.3343 10.3343 10.4405 10.4405 10.5447 10.5447 10.7573 10.7573 10.8108 10.8108 10.8790 10.8790 10.9211 10.9211 11.0370 11.0370 11.1873 11.1873 11.2258 11.2258 11.6174 11.6174 11.6578 11.6578 12.0606 12.0606 12.1121 12.1121 12.2579 12.2579 12.4586 12.4586 12.8101 12.8101 13.1562 13.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.8426 0.8426 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3526 PWs) bands (ev): -29.5571 -29.5571 -29.5119 -29.5119 -10.7120 -10.7120 -10.6131 -10.6131 -9.4775 -9.4775 -9.2013 -9.2013 -9.1348 -9.1348 -8.9053 -8.9053 7.8674 7.8674 8.6552 8.6552 9.2082 9.2082 9.6692 9.6692 9.7652 9.7652 10.1085 10.1085 10.4809 10.4809 10.5178 10.5178 10.5286 10.5286 10.6140 10.6140 10.8104 10.8104 10.8271 10.8271 10.9244 10.9244 11.1234 11.1234 11.3574 11.3574 11.6069 11.6069 11.6300 11.6300 11.7324 11.7324 11.8817 11.8817 11.9580 11.9580 12.3552 12.3552 12.5672 12.5672 12.7917 12.7917 13.4439 13.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3402 ( 3537 PWs) bands (ev): -29.5798 -29.5798 -29.4892 -29.4892 -10.7471 -10.7471 -10.5612 -10.5612 -9.4789 -9.4789 -9.2446 -9.2446 -9.0982 -9.0982 -8.9121 -8.9121 7.2263 7.2263 8.7855 8.7855 9.3585 9.3585 9.4600 9.4600 9.7224 9.7224 9.9729 9.9729 10.4858 10.4858 10.6638 10.6638 10.6922 10.6922 10.7255 10.7255 10.8117 10.8117 10.8991 10.8991 10.9951 10.9951 11.0572 11.0572 11.3628 11.3628 11.5117 11.5117 11.9669 11.9669 12.0113 12.0113 12.0664 12.0664 12.1890 12.1890 12.3773 12.3773 12.7526 12.7526 12.8338 12.8338 13.6427 13.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9936 0.9936 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3582 PWs) bands (ev): -29.5797 -29.5797 -29.4892 -29.4892 -10.7452 -10.7452 -10.5637 -10.5637 -9.4838 -9.4838 -9.2296 -9.2296 -9.1085 -9.1085 -8.9114 -8.9114 7.5089 7.5089 8.2774 8.2774 9.4786 9.4786 9.5088 9.5088 9.5592 9.5592 10.0732 10.0732 10.6104 10.6104 10.6335 10.6335 10.7546 10.7546 10.7766 10.7766 10.8149 10.8149 10.8151 10.8151 10.8740 10.8740 10.8795 10.8795 11.2905 11.2905 11.3437 11.3437 12.0931 12.0931 12.1051 12.1051 12.1751 12.1751 12.3104 12.3104 12.3591 12.3591 13.2259 13.2259 13.4261 13.4261 13.4770 13.4770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9561 0.9561 0.8999 0.8999 0.0497 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3548 PWs) bands (ev): -29.5737 -29.5737 -29.4953 -29.4953 -10.7369 -10.7369 -10.5772 -10.5772 -9.4787 -9.4787 -9.2323 -9.2323 -9.1071 -9.1071 -8.9106 -8.9106 7.5103 7.5103 8.5255 8.5255 9.3415 9.3415 9.6429 9.6429 9.6674 9.6674 10.0840 10.0840 10.4818 10.4818 10.5773 10.5773 10.6220 10.6220 10.7925 10.7925 10.8167 10.8167 10.8797 10.8797 10.9451 10.9451 11.0000 11.0000 11.2849 11.2849 11.3426 11.3426 11.9380 11.9380 12.0035 12.0035 12.0844 12.0844 12.2199 12.2199 12.3116 12.3116 12.8396 12.8396 12.9219 12.9219 13.4966 13.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9762 0.9762 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3521 PWs) bands (ev): -29.5572 -29.5572 -29.5119 -29.5119 -10.7098 -10.7098 -10.6150 -10.6150 -9.4470 -9.4470 -9.2931 -9.2931 -9.0516 -9.0516 -8.9278 -8.9278 7.7279 7.7279 8.5318 8.5318 9.5039 9.5039 9.8044 9.8044 10.0891 10.0891 10.1717 10.1717 10.3343 10.3343 10.4405 10.4405 10.5447 10.5447 10.7573 10.7573 10.8108 10.8108 10.8790 10.8790 10.9211 10.9211 11.0370 11.0370 11.1873 11.1873 11.2258 11.2258 11.6174 11.6174 11.6578 11.6578 12.0606 12.0606 12.1121 12.1121 12.2579 12.2579 12.4586 12.4586 12.8101 12.8101 13.1562 13.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.8426 0.8426 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3540 PWs) bands (ev): -29.5345 -29.5345 -29.5345 -29.5345 -10.6651 -10.6651 -10.6651 -10.6651 -9.3792 -9.3792 -9.3792 -9.3792 -8.9783 -8.9783 -8.9783 -8.9783 8.1483 8.1483 8.1483 8.1483 9.8216 9.8216 9.8216 9.8216 10.2319 10.2319 10.2319 10.2319 10.3753 10.3753 10.3753 10.3753 10.6156 10.6156 10.6156 10.6156 10.8200 10.8200 10.8200 10.8200 10.9316 10.9316 10.9316 10.9316 11.2495 11.2495 11.2495 11.2495 11.2932 11.2932 11.2932 11.2932 12.1793 12.1793 12.1793 12.1793 12.2497 12.2497 12.2497 12.2497 12.9260 12.9260 12.9260 12.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0369 0.0369 0.0369 0.0369 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3544 PWs) bands (ev): -29.5945 -29.5945 -29.4744 -29.4744 -10.7701 -10.7701 -10.5203 -10.5203 -9.4521 -9.4521 -9.3300 -9.3300 -9.0307 -9.0307 -8.9369 -8.9369 6.6429 6.6429 8.9792 8.9792 9.2311 9.2311 9.6731 9.6731 9.7586 9.7586 10.0151 10.0151 10.5135 10.5135 10.5226 10.5226 10.6038 10.6038 10.6973 10.6973 11.0999 11.0999 11.1506 11.1506 11.2171 11.2171 11.2264 11.2264 11.4810 11.4810 11.5853 11.5853 11.9391 11.9391 11.9855 11.9855 12.1595 12.1595 12.2967 12.2967 12.4023 12.4023 12.6581 12.6581 12.7483 12.7483 13.1252 13.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1410 0.1410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3545 PWs) bands (ev): -29.6025 -29.6025 -29.4663 -29.4663 -10.7825 -10.7825 -10.4957 -10.4957 -9.4583 -9.4583 -9.3370 -9.3370 -9.0288 -9.0288 -8.9360 -8.9360 6.3888 6.3888 9.1473 9.1473 9.3073 9.3073 9.3331 9.3331 9.6952 9.6952 10.0270 10.0270 10.4721 10.4721 10.5244 10.5244 10.5635 10.5635 10.6687 10.6687 11.1049 11.1049 11.3774 11.3774 11.4134 11.4134 11.4610 11.4610 11.6223 11.6223 11.6475 11.6475 12.0491 12.0491 12.0755 12.0755 12.1814 12.1814 12.3744 12.3744 12.4295 12.4295 12.4693 12.4693 12.7335 12.7335 13.2197 13.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9875 0.9875 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3535 PWs) bands (ev): -29.5737 -29.5737 -29.4952 -29.4952 -10.7379 -10.7379 -10.5758 -10.5758 -9.4655 -9.4655 -9.2699 -9.2699 -9.0753 -9.0753 -8.9184 -8.9184 7.3042 7.3042 8.8234 8.8234 9.2707 9.2707 9.7471 9.7471 9.8482 9.8482 10.0207 10.0207 10.4561 10.4561 10.5941 10.5941 10.6175 10.6175 10.7356 10.7356 10.8060 10.8060 10.8702 10.8702 11.0360 11.0360 11.0962 11.0962 11.2945 11.2945 11.4609 11.4609 11.7284 11.7284 11.9102 11.9102 12.0441 12.0441 12.1196 12.1196 12.3176 12.3176 12.6726 12.6726 12.7114 12.7114 13.2718 13.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7561 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3546 PWs) bands (ev): -29.5571 -29.5571 -29.5119 -29.5119 -10.7120 -10.7120 -10.6131 -10.6131 -9.4775 -9.4775 -9.2018 -9.2018 -9.1343 -9.1343 -8.9054 -8.9054 7.8973 7.8973 8.5444 8.5444 9.3001 9.3001 9.6435 9.6435 9.8253 9.8253 10.1942 10.1942 10.3142 10.3142 10.5331 10.5331 10.5492 10.5492 10.6265 10.6265 10.7178 10.7178 10.9236 10.9236 10.9833 10.9833 11.0918 11.0918 11.3304 11.3304 11.4321 11.4321 11.6169 11.6169 11.8658 11.8658 11.9130 11.9130 11.9658 11.9658 12.3540 12.3540 12.6146 12.6146 12.8542 12.8542 13.2725 13.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3548 PWs) bands (ev): -29.5737 -29.5737 -29.4953 -29.4953 -10.7369 -10.7369 -10.5772 -10.5772 -9.4787 -9.4787 -9.2323 -9.2323 -9.1071 -9.1071 -8.9106 -8.9106 7.5103 7.5103 8.5255 8.5255 9.3415 9.3415 9.6429 9.6429 9.6674 9.6674 10.0840 10.0840 10.4818 10.4818 10.5773 10.5773 10.6220 10.6220 10.7925 10.7925 10.8167 10.8167 10.8797 10.8797 10.9451 10.9451 11.0000 11.0000 11.2849 11.2849 11.3426 11.3426 11.9380 11.9380 12.0035 12.0035 12.0844 12.0844 12.2199 12.2199 12.3116 12.3116 12.8396 12.8396 12.9219 12.9219 13.4966 13.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9762 0.9762 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3537 PWs) bands (ev): -29.5798 -29.5798 -29.4892 -29.4892 -10.7471 -10.7471 -10.5612 -10.5612 -9.4789 -9.4789 -9.2446 -9.2446 -9.0982 -9.0982 -8.9121 -8.9121 7.2263 7.2263 8.7855 8.7855 9.3585 9.3585 9.4600 9.4600 9.7224 9.7224 9.9729 9.9729 10.4858 10.4858 10.6638 10.6638 10.6922 10.6922 10.7255 10.7255 10.8117 10.8117 10.8991 10.8991 10.9951 10.9951 11.0572 11.0572 11.3628 11.3628 11.5117 11.5117 11.9669 11.9669 12.0113 12.0113 12.0664 12.0664 12.1890 12.1890 12.3773 12.3773 12.7526 12.7526 12.8338 12.8338 13.6427 13.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9936 0.9936 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3535 PWs) bands (ev): -29.5737 -29.5737 -29.4952 -29.4952 -10.7379 -10.7379 -10.5758 -10.5758 -9.4655 -9.4655 -9.2699 -9.2699 -9.0753 -9.0753 -8.9184 -8.9184 7.3042 7.3042 8.8234 8.8234 9.2707 9.2707 9.7471 9.7471 9.8482 9.8482 10.0207 10.0207 10.4561 10.4561 10.5941 10.5941 10.6175 10.6175 10.7356 10.7356 10.8060 10.8060 10.8702 10.8702 11.0360 11.0360 11.0962 11.0962 11.2945 11.2945 11.4609 11.4609 11.7284 11.7284 11.9102 11.9102 12.0441 12.0441 12.1196 12.1196 12.3176 12.3176 12.6726 12.6726 12.7114 12.7114 13.2718 13.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7561 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3521 PWs) bands (ev): -29.5572 -29.5572 -29.5119 -29.5119 -10.7098 -10.7098 -10.6150 -10.6150 -9.4470 -9.4470 -9.2931 -9.2931 -9.0516 -9.0516 -8.9278 -8.9278 7.7279 7.7279 8.5318 8.5318 9.5039 9.5039 9.8044 9.8044 10.0891 10.0891 10.1717 10.1717 10.3343 10.3343 10.4405 10.4405 10.5447 10.5447 10.7573 10.7573 10.8108 10.8108 10.8790 10.8790 10.9211 10.9211 11.0370 11.0370 11.1873 11.1873 11.2258 11.2258 11.6174 11.6174 11.6578 11.6578 12.0606 12.0606 12.1121 12.1121 12.2579 12.2579 12.4586 12.4586 12.8101 12.8101 13.1562 13.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.8426 0.8426 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3506 PWs) bands (ev): -29.5345 -29.5345 -29.5345 -29.5345 -10.6845 -10.6845 -10.6459 -10.6459 -9.4622 -9.4622 -9.2498 -9.2498 -9.0884 -9.0884 -8.9138 -8.9138 8.2402 8.2402 8.2571 8.2571 9.5873 9.5873 9.6053 9.6053 10.1807 10.1807 10.1813 10.1813 10.3318 10.3318 10.3324 10.3324 10.5045 10.5045 10.5170 10.5170 10.7782 10.7782 10.7821 10.7821 11.0836 11.0836 11.1086 11.1086 11.2670 11.2670 11.2964 11.2964 11.5547 11.5547 11.5763 11.5763 11.9281 11.9281 11.9926 11.9926 12.3867 12.3867 12.4003 12.4003 12.9786 12.9786 12.9790 12.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3546 PWs) bands (ev): -29.5571 -29.5571 -29.5119 -29.5119 -10.7120 -10.7120 -10.6131 -10.6131 -9.4775 -9.4775 -9.2018 -9.2018 -9.1343 -9.1343 -8.9054 -8.9054 7.8973 7.8973 8.5444 8.5444 9.3001 9.3001 9.6435 9.6435 9.8253 9.8253 10.1942 10.1942 10.3142 10.3142 10.5331 10.5331 10.5492 10.5492 10.6265 10.6265 10.7178 10.7178 10.9236 10.9236 10.9833 10.9833 11.0918 11.0918 11.3304 11.3304 11.4321 11.4321 11.6169 11.6169 11.8658 11.8658 11.9130 11.9130 11.9658 11.9658 12.3540 12.3540 12.6146 12.6146 12.8542 12.8542 13.2725 13.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3526 PWs) bands (ev): -29.5571 -29.5571 -29.5119 -29.5119 -10.7120 -10.7120 -10.6131 -10.6131 -9.4775 -9.4775 -9.2013 -9.2013 -9.1348 -9.1348 -8.9053 -8.9053 7.8674 7.8674 8.6552 8.6552 9.2082 9.2082 9.6692 9.6692 9.7652 9.7652 10.1085 10.1085 10.4809 10.4809 10.5178 10.5178 10.5286 10.5286 10.6140 10.6140 10.8104 10.8104 10.8271 10.8271 10.9244 10.9244 11.1234 11.1234 11.3574 11.3574 11.6069 11.6069 11.6300 11.6300 11.7324 11.7324 11.8817 11.8817 11.9580 11.9580 12.3552 12.3552 12.5672 12.5672 12.7917 12.7917 13.4439 13.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3546 PWs) bands (ev): -29.5571 -29.5571 -29.5119 -29.5119 -10.7120 -10.7120 -10.6131 -10.6131 -9.4775 -9.4775 -9.2018 -9.2018 -9.1343 -9.1343 -8.9054 -8.9054 7.8973 7.8973 8.5444 8.5444 9.3001 9.3001 9.6435 9.6435 9.8253 9.8253 10.1942 10.1942 10.3142 10.3142 10.5331 10.5331 10.5492 10.5492 10.6265 10.6265 10.7178 10.7178 10.9236 10.9236 10.9833 10.9833 11.0918 11.0918 11.3304 11.3304 11.4321 11.4321 11.6169 11.6169 11.8658 11.8658 11.9130 11.9130 11.9658 11.9658 12.3540 12.3540 12.6146 12.6146 12.8542 12.8542 13.2725 13.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.1350 ev ! total energy = -411.89063820 Ry Harris-Foulkes estimate = -411.89063820 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -16.26752780 Ry hartree contribution = 57.95390327 Ry xc contribution = -158.63590352 Ry ewald contribution = -294.94040240 Ry smearing contrib. (-TS) = -0.00070775 Ry convergence has been achieved in 19 iterations Writing output data file YFe2.save init_run : 2.79s CPU 2.88s WALL ( 1 calls) electrons : 103.26s CPU 104.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.62s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 86.02s CPU 87.42s WALL ( 20 calls) sum_band : 15.50s CPU 15.64s WALL ( 20 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.07s CPU 0.07s WALL ( 20 calls) newd : 1.62s CPU 1.64s WALL ( 20 calls) mix_rho : 0.05s CPU 0.05s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 1312 calls) cegterg : 82.11s CPU 83.16s WALL ( 640 calls) Called by sum_band: sum_band:bec : 4.23s CPU 4.19s WALL ( 640 calls) addusdens : 0.66s CPU 0.67s WALL ( 20 calls) Called by *egterg: h_psi : 55.54s CPU 56.23s WALL ( 2526 calls) s_psi : 4.12s CPU 4.13s WALL ( 2526 calls) g_psi : 0.11s CPU 0.08s WALL ( 1854 calls) cdiaghg : 18.86s CPU 18.98s WALL ( 2462 calls) cegterg:over : 2.13s CPU 2.16s WALL ( 1854 calls) cegterg:upda : 1.48s CPU 1.60s WALL ( 1854 calls) cegterg:last : 0.61s CPU 0.66s WALL ( 662 calls) cdiaghg:chol : 1.12s CPU 1.11s WALL ( 2462 calls) cdiaghg:inve : 0.74s CPU 0.70s WALL ( 2462 calls) cdiaghg:para : 1.17s CPU 1.23s WALL ( 4924 calls) Called by h_psi: h_psi:vloc : 46.65s CPU 47.31s WALL ( 2526 calls) h_psi:vnl : 8.76s CPU 8.81s WALL ( 2526 calls) add_vuspsi : 4.91s CPU 4.88s WALL ( 2526 calls) General routines calbec : 5.11s CPU 5.23s WALL ( 3166 calls) fft : 0.17s CPU 0.17s WALL ( 614 calls) ffts : 0.02s CPU 0.03s WALL ( 160 calls) fftw : 52.18s CPU 52.85s WALL ( 519840 calls) interpolate : 0.08s CPU 0.08s WALL ( 160 calls) Parallel routines fft_scatter : 17.14s CPU 17.16s WALL ( 520614 calls) PWSCF : 1m49.35s CPU 1m52.27s WALL This run was terminated on: 18:14:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=