Program PWSCF v.5.1.1 starts on 1Aug2015 at 1:45:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 19 5 2508 697 105 Max 47 20 6 2515 716 114 Sum 2221 955 271 120465 33827 5231 bravais-lattice index = 14 lattice parameter (alat) = 8.3683 a.u. unit-cell volume = 729.8007 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.368274 celldm(2)= 1.000000 celldm(3)= 1.438024 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 1.438024 ) 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 0.695399 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Cr 14.00 51.99610 Cr( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4793412 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4793412 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4793412 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4793412 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4793412 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4793412 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4793412 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4793412 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1738497), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3476994), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1738497), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3476994), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1738497), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3476994), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1738497), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3476994), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1738497), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3476994), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1738497), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3476994), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1738497), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3476994), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1738497), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3476994), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 120465 G-vectors FFT dimensions: ( 60, 60, 81) Smooth grid: 33827 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 186, 80) NL pseudopotentials 0.26 Mb ( 93, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2510) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 186, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.45 Mb ( 186, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.99436, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 41.2 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.04E-04, avg # of iterations = 3.5 total cpu time spent up to now is 67.9 secs total energy = -586.46241712 Ry Harris-Foulkes estimate = -586.54234076 Ry estimated scf accuracy < 0.23424534 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 3.8 total cpu time spent up to now is 81.7 secs total energy = -586.46891681 Ry Harris-Foulkes estimate = -586.52170593 Ry estimated scf accuracy < 0.23179500 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 2.9 total cpu time spent up to now is 92.9 secs total energy = -586.47922315 Ry Harris-Foulkes estimate = -586.49185459 Ry estimated scf accuracy < 0.03448638 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 3.8 total cpu time spent up to now is 106.8 secs total energy = -586.47769590 Ry Harris-Foulkes estimate = -586.48581377 Ry estimated scf accuracy < 0.01867483 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.8 total cpu time spent up to now is 120.6 secs total energy = -586.48154915 Ry Harris-Foulkes estimate = -586.48633707 Ry estimated scf accuracy < 0.02401173 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 2.4 total cpu time spent up to now is 130.9 secs total energy = -586.48320764 Ry Harris-Foulkes estimate = -586.48335756 Ry estimated scf accuracy < 0.00099567 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 5.0 total cpu time spent up to now is 147.7 secs total energy = -586.48353257 Ry Harris-Foulkes estimate = -586.48352452 Ry estimated scf accuracy < 0.00001149 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 4.5 total cpu time spent up to now is 169.1 secs total energy = -586.48351634 Ry Harris-Foulkes estimate = -586.48355840 Ry estimated scf accuracy < 0.00016365 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 187.6 secs total energy = -586.48354095 Ry Harris-Foulkes estimate = -586.48354190 Ry estimated scf accuracy < 0.00000903 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 199.3 secs total energy = -586.48354295 Ry Harris-Foulkes estimate = -586.48354233 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-10, avg # of iterations = 3.1 total cpu time spent up to now is 211.1 secs total energy = -586.48354356 Ry Harris-Foulkes estimate = -586.48354302 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 225.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4227 PWs) bands (ev): -56.3730 -56.3730 -56.3630 -56.3630 -56.3630 -56.3630 -28.4504 -28.4504 -28.4501 -28.4501 -28.4183 -28.4183 -27.4351 -27.4351 -27.4336 -27.4336 -27.4259 -27.4259 -27.4173 -27.4173 -27.3912 -27.3912 -27.3785 -27.3785 0.8576 0.8576 4.2115 4.2115 4.2116 4.2116 8.6646 8.6646 9.3631 9.3631 9.3692 9.3692 9.8985 9.8985 9.9064 9.9064 11.1357 11.1357 11.1373 11.1373 11.2173 11.2173 11.3615 11.3615 12.3080 12.3080 12.3097 12.3097 12.6258 12.6258 12.6397 12.6397 12.7051 12.7051 12.7924 12.7924 12.8053 12.8053 12.8859 12.8859 14.7257 14.7257 16.4737 16.4737 16.8476 16.8476 16.8528 16.8528 16.9381 16.9381 17.3257 17.3257 17.3340 17.3340 17.5135 17.5142 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1738 ( 4251 PWs) bands (ev): -56.3721 -56.3721 -56.3663 -56.3663 -56.3606 -56.3606 -28.4579 -28.4577 -28.4403 -28.4397 -28.4215 -28.4209 -27.4416 -27.4413 -27.4292 -27.4287 -27.4279 -27.4233 -27.4131 -27.4126 -27.3979 -27.3863 -27.3854 -27.3770 1.0845 1.0845 2.8186 2.8186 5.8102 5.8106 8.8381 8.8399 9.3391 9.3473 9.3850 9.3855 9.6426 9.6485 9.9612 9.9640 10.2539 10.2568 10.6990 10.7038 10.9581 10.9591 11.0208 11.0324 12.5650 12.5671 12.6772 12.6797 12.6871 12.6960 12.7329 12.7377 12.7435 12.7867 12.8421 12.8628 12.9094 12.9163 13.6381 13.6386 14.9557 14.9662 16.5530 16.5679 16.6982 16.7165 16.7243 16.7297 16.9399 16.9660 17.0837 17.1043 17.1384 17.1569 17.2314 17.2487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3477 ( 4238 PWs) bands (ev): -56.3696 -56.3696 -56.3696 -56.3696 -56.3597 -56.3597 -28.4605 -28.4605 -28.4296 -28.4296 -28.4289 -28.4289 -27.4442 -27.4442 -27.4296 -27.4296 -27.4233 -27.4233 -27.4053 -27.4053 -27.3993 -27.3993 -27.3803 -27.3803 1.7518 1.7518 1.7518 1.7518 7.1078 7.1078 8.1766 8.1766 9.2455 9.2455 9.2518 9.2518 9.5505 9.5505 10.1451 10.1451 10.4017 10.4017 10.4060 10.4060 10.6442 10.6442 10.6508 10.6508 12.4844 12.4844 12.7061 12.7061 12.7389 12.7389 12.7453 12.7453 12.8180 12.8180 12.8301 12.8301 12.9678 12.9678 14.8335 14.8335 14.8429 14.8429 16.4158 16.4158 16.6508 16.6508 16.8953 16.8953 16.9168 16.9168 16.9179 16.9179 16.9995 16.9995 17.0180 17.0180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4256 PWs) bands (ev): -56.3725 -56.3725 -56.3634 -56.3634 -56.3630 -56.3630 -28.4506 -28.4504 -28.4492 -28.4491 -28.4201 -28.4198 -27.4400 -27.4371 -27.4365 -27.4297 -27.4263 -27.4211 -27.4197 -27.4123 -27.3917 -27.3915 -27.3836 -27.3765 1.0586 1.0586 4.3505 4.3506 4.3851 4.3857 7.4894 7.4911 8.4953 8.4980 8.9569 8.9605 10.0216 10.0254 10.4678 10.4708 11.0939 11.0968 11.2230 11.2244 11.4857 11.4922 11.7662 11.7708 11.9945 12.0038 12.2019 12.2064 12.5971 12.6056 12.8172 12.8178 12.8583 12.8625 12.9373 12.9386 13.0164 13.0221 13.0683 13.0719 14.6874 14.6927 16.1453 16.1603 16.5127 16.5169 16.5529 16.5534 16.6923 16.7020 16.9130 16.9151 17.1610 17.1694 17.3380 17.3513 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1738 ( 4230 PWs) bands (ev): -56.3716 -56.3716 -56.3663 -56.3663 -56.3609 -56.3609 -28.4568 -28.4567 -28.4404 -28.4398 -28.4229 -28.4224 -27.4422 -27.4410 -27.4338 -27.4289 -27.4262 -27.4202 -27.4171 -27.4059 -27.3990 -27.3896 -27.3859 -27.3758 1.2836 1.2836 2.9997 2.9998 5.9106 5.9113 7.6037 7.6050 8.4837 8.4867 8.9782 8.9827 9.6364 9.6387 10.0491 10.0510 10.3146 10.3191 11.2243 11.2325 11.4844 11.4954 11.9225 11.9284 12.2142 12.2153 12.4477 12.4603 12.6469 12.6543 12.6926 12.6978 12.8153 12.8179 12.9200 12.9323 13.0792 13.0873 13.9007 13.9035 14.8787 14.8893 16.2354 16.2487 16.4090 16.4238 16.6093 16.6271 16.7276 16.7426 16.7791 16.7877 16.9739 16.9942 17.3379 17.3814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3477 ( 4214 PWs) bands (ev): -56.3696 -56.3696 -56.3692 -56.3692 -56.3601 -56.3601 -28.4593 -28.4592 -28.4310 -28.4306 -28.4295 -28.4294 -27.4434 -27.4430 -27.4334 -27.4306 -27.4257 -27.4155 -27.4099 -27.4093 -27.3963 -27.3953 -27.3878 -27.3753 1.9412 1.9417 1.9482 1.9486 7.1980 7.1985 7.7496 7.7516 7.7541 7.7553 8.9908 8.9971 9.5030 9.5082 9.6153 9.6166 10.1717 10.1726 11.0214 11.0268 11.4253 11.4259 11.8306 11.8359 12.1990 12.2017 12.5739 12.5752 12.7737 12.7749 12.8137 12.8145 12.8616 12.8638 12.9671 12.9687 13.0257 13.0271 14.7893 14.7962 14.8676 14.8716 16.2740 16.2851 16.3793 16.3804 16.4185 16.4443 16.7658 16.7687 16.9247 16.9509 16.9961 17.0118 17.3748 17.3839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4234 PWs) bands (ev): -56.3713 -56.3713 -56.3646 -56.3646 -56.3630 -56.3630 -28.4508 -28.4506 -28.4460 -28.4459 -28.4245 -28.4241 -27.4437 -27.4395 -27.4391 -27.4345 -27.4226 -27.4175 -27.4114 -27.4085 -27.3941 -27.3936 -27.3876 -27.3776 1.6459 1.6459 4.5965 4.5969 4.8840 4.8853 6.0193 6.0217 7.5014 7.5051 8.3719 8.3792 9.2546 9.2575 10.2811 10.2839 10.8426 10.8437 11.0469 11.0525 11.3261 11.3281 11.4980 11.5002 12.1854 12.1946 12.7084 12.7180 12.8605 12.8678 13.1189 13.1190 13.3549 13.3562 13.5048 13.5108 13.7736 13.7749 13.8050 13.8141 14.4415 14.4590 15.9055 15.9197 16.0055 16.0105 16.1481 16.1574 16.4633 16.4649 16.5414 16.5531 17.2961 17.2979 17.5497 17.5683 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1738 ( 4231 PWs) bands (ev): -56.3707 -56.3707 -56.3663 -56.3663 -56.3619 -56.3619 -28.4542 -28.4539 -28.4408 -28.4404 -28.4265 -28.4262 -27.4437 -27.4405 -27.4382 -27.4286 -27.4257 -27.4226 -27.4105 -27.4023 -27.4003 -27.3954 -27.3862 -27.3758 1.8646 1.8647 3.5111 3.5112 5.6536 5.6548 6.4811 6.4823 7.3609 7.3653 8.3668 8.3703 9.3364 9.3389 9.8880 9.8895 10.1185 10.1210 11.1112 11.1153 11.7704 11.7750 12.1515 12.1538 12.2317 12.2323 12.6312 12.6346 12.8315 12.8336 12.9851 12.9901 13.1627 13.1788 13.4625 13.4730 13.5801 13.5858 14.3237 14.3363 14.6395 14.6602 15.8723 15.8843 16.0165 16.0274 16.1628 16.1685 16.3862 16.3879 16.6748 16.6996 16.8376 16.8482 17.6468 17.6658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3477 ( 4224 PWs) bands (ev): -56.3696 -56.3696 -56.3680 -56.3680 -56.3613 -56.3613 -28.4559 -28.4557 -28.4352 -28.4347 -28.4304 -28.4302 -27.4424 -27.4402 -27.4384 -27.4315 -27.4237 -27.4168 -27.4143 -27.4090 -27.3975 -27.3944 -27.3876 -27.3742 2.4839 2.4848 2.5263 2.5272 6.0999 6.1020 6.4838 6.4848 7.5317 7.5327 8.8428 8.8472 8.8792 8.8851 9.4498 9.4561 9.9965 9.9989 10.9111 10.9171 12.0423 12.0444 12.3328 12.3338 12.6376 12.6396 12.7214 12.7214 12.8521 12.8536 12.9109 12.9126 12.9811 12.9890 13.2703 13.2728 13.3940 13.3954 14.6444 14.6470 14.9349 14.9373 15.8952 15.9003 16.0174 16.0296 16.0442 16.0555 16.5368 16.5409 16.8920 16.9277 16.9614 16.9796 17.4582 17.4925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4228 PWs) bands (ev): -56.3699 -56.3699 -56.3660 -56.3660 -56.3630 -56.3630 -28.4510 -28.4509 -28.4419 -28.4418 -28.4295 -28.4293 -27.4439 -27.4410 -27.4405 -27.4400 -27.4182 -27.4156 -27.4056 -27.4041 -27.4001 -27.3973 -27.3855 -27.3812 2.5418 2.5418 3.9143 3.9146 5.6208 5.6230 5.8180 5.8199 6.5992 6.6025 7.5759 7.5796 8.9440 8.9455 9.6179 9.6191 10.7745 10.7748 11.0288 11.0306 11.0748 11.0756 11.1215 11.1226 12.4218 12.4252 12.8146 12.8173 13.0216 13.0247 13.2398 13.2404 13.7573 13.7583 13.8888 13.8966 14.2914 14.2935 14.4747 14.4751 14.6814 14.6838 15.5683 15.5713 15.7841 15.7861 15.9734 15.9799 16.5130 16.5139 16.9807 16.9845 17.2709 17.2795 17.5480 17.5532 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1738 ( 4222 PWs) bands (ev): -56.3697 -56.3697 -56.3663 -56.3663 -56.3628 -56.3628 -28.4514 -28.4510 -28.4409 -28.4408 -28.4302 -28.4299 -27.4448 -27.4401 -27.4396 -27.4328 -27.4213 -27.4200 -27.4122 -27.4049 -27.3976 -27.3953 -27.3869 -27.3771 2.7439 2.7441 3.9376 3.9377 4.7144 4.7159 5.7624 5.7631 7.2956 7.2986 7.7809 7.7816 9.2381 9.2407 9.8130 9.8143 9.9246 9.9277 10.3421 10.3444 11.8986 11.8995 12.1285 12.1311 12.1960 12.2013 12.5248 12.5284 12.9792 12.9800 13.2030 13.2046 13.6606 13.6842 13.7382 13.7584 14.0811 14.0937 14.4775 14.4861 14.8952 14.8955 15.6518 15.6576 15.8110 15.8201 16.1167 16.1364 16.3540 16.3668 16.7342 16.7515 17.2077 17.2194 17.5829 17.5926 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3477 ( 4216 PWs) bands (ev): -56.3695 -56.3695 -56.3666 -56.3666 -56.3627 -56.3627 -28.4515 -28.4514 -28.4400 -28.4397 -28.4309 -28.4308 -27.4424 -27.4421 -27.4348 -27.4320 -27.4215 -27.4208 -27.4161 -27.4113 -27.3983 -27.3954 -27.3814 -27.3765 3.2204 3.2212 3.4506 3.4519 4.6736 4.6754 5.2566 5.2577 7.6713 7.6720 8.5871 8.5892 8.9279 8.9304 9.3290 9.3318 9.9570 9.9581 10.9675 10.9717 11.6071 11.6086 11.6871 11.6889 12.8513 12.8544 12.9482 12.9484 13.0396 13.0405 13.0539 13.0561 13.2561 13.2586 13.3454 13.3494 14.0211 14.0335 14.5021 14.5168 15.1314 15.1318 15.6842 15.6852 16.0338 16.0367 16.0990 16.1057 16.3695 16.3738 16.6325 16.6370 17.0109 17.0291 17.9313 17.9530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4249 PWs) bands (ev): -56.3717 -56.3717 -56.3642 -56.3642 -56.3630 -56.3630 -28.4508 -28.4505 -28.4470 -28.4470 -28.4232 -28.4228 -27.4433 -27.4403 -27.4363 -27.4333 -27.4242 -27.4176 -27.4150 -27.4089 -27.3935 -27.3920 -27.3873 -27.3770 1.4531 1.4531 4.5897 4.5904 4.6979 4.7000 6.4599 6.4633 7.4156 7.4159 9.0496 9.0545 9.2964 9.2968 10.2031 10.2069 10.4889 10.4917 11.0219 11.0222 11.8332 11.8417 12.2458 12.2514 12.3570 12.3594 12.4447 12.4470 12.6166 12.6244 12.8067 12.8176 12.9120 12.9174 13.4177 13.4266 13.5052 13.5105 13.6737 13.6776 14.5278 14.5389 15.9386 15.9565 16.1850 16.1875 16.2117 16.2240 16.4857 16.4936 16.5811 16.5832 17.2240 17.2426 17.2937 17.3079 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1738 ( 4244 PWs) bands (ev): -56.3710 -56.3710 -56.3663 -56.3663 -56.3616 -56.3616 -28.4550 -28.4548 -28.4407 -28.4402 -28.4255 -28.4251 -27.4437 -27.4409 -27.4357 -27.4299 -27.4249 -27.4228 -27.4122 -27.4019 -27.4005 -27.3947 -27.3858 -27.3757 1.6740 1.6740 3.3482 3.3483 5.9581 5.9607 6.5828 6.5862 7.6828 7.6850 8.2951 8.2972 9.3001 9.3007 9.8404 9.8421 10.6176 10.6225 11.4429 11.4498 11.7693 11.7832 12.0108 12.0234 12.1096 12.1167 12.4466 12.4537 12.9241 12.9258 12.9555 12.9601 13.0573 13.0674 13.1770 13.1913 13.3550 13.3668 14.2228 14.2317 14.7125 14.7281 15.9326 15.9515 16.1777 16.1885 16.2174 16.2364 16.4619 16.4797 16.6010 16.6140 16.9194 16.9370 17.4824 17.5072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3477 ( 4240 PWs) bands (ev): -56.3696 -56.3696 -56.3684 -56.3684 -56.3609 -56.3609 -28.4570 -28.4569 -28.4339 -28.4334 -28.4302 -28.4300 -27.4432 -27.4406 -27.4368 -27.4316 -27.4246 -27.4149 -27.4137 -27.4100 -27.3974 -27.3913 -27.3908 -27.3742 2.3101 2.3110 2.3336 2.3345 6.5824 6.5852 7.1213 7.1225 7.2328 7.2334 8.2067 8.2094 9.3100 9.3110 9.3873 9.3923 10.5266 10.5269 11.2732 11.2767 11.8445 11.8508 12.1611 12.1613 12.3129 12.3175 12.5018 12.5054 12.8348 12.8366 12.9366 12.9390 13.1360 13.1383 13.1613 13.1680 13.2339 13.2451 14.6834 14.6849 14.9225 14.9281 15.9952 15.9959 16.0562 16.0659 16.1971 16.1977 16.5798 16.5811 16.7823 16.8018 17.1780 17.1858 17.2983 17.3183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4235 PWs) bands (ev): -56.3703 -56.3703 -56.3656 -56.3656 -56.3630 -56.3630 -28.4511 -28.4508 -28.4431 -28.4430 -28.4281 -28.4278 -27.4454 -27.4422 -27.4384 -27.4367 -27.4208 -27.4140 -27.4104 -27.4054 -27.3980 -27.3932 -27.3879 -27.3799 2.2050 2.2050 4.5253 4.5261 5.1079 5.1104 5.7800 5.7856 6.7784 6.7805 8.0540 8.0584 8.7889 8.7908 9.7088 9.7095 9.9441 9.9464 10.6555 10.6561 12.1525 12.1533 12.2366 12.2389 12.3826 12.3881 12.8132 12.8165 12.8996 12.9026 13.1567 13.1598 13.3388 13.3446 13.8014 13.8126 14.1623 14.1654 14.3868 14.3944 14.4813 14.4930 15.7988 15.8113 15.8646 15.8754 16.0203 16.0292 16.4034 16.4102 16.6820 16.6910 17.2329 17.2382 17.5229 17.5339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1738 ( 4220 PWs) bands (ev): -56.3699 -56.3699 -56.3663 -56.3663 -56.3626 -56.3626 -28.4521 -28.4518 -28.4409 -28.4406 -28.4292 -28.4290 -27.4461 -27.4404 -27.4363 -27.4321 -27.4250 -27.4200 -27.4095 -27.4048 -27.4007 -27.3939 -27.3861 -27.3771 2.4158 2.4160 3.9427 3.9429 5.0890 5.0910 5.9767 5.9789 7.1835 7.1858 7.6928 7.6945 8.7618 8.7627 9.5786 9.5806 10.6534 10.6563 11.1488 11.1507 11.5086 11.5099 12.0365 12.0411 12.4913 12.4981 12.7995 12.8018 12.9037 12.9084 13.0815 13.0840 13.3876 13.3912 13.6039 13.6119 14.0980 14.1137 14.4979 14.5142 14.7246 14.7308 15.7746 15.7894 15.8597 15.8747 16.1119 16.1216 16.3704 16.3869 16.6192 16.6426 17.0583 17.0623 17.6579 17.6723 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3477 ( 4226 PWs) bands (ev): -56.3695 -56.3695 -56.3670 -56.3670 -56.3623 -56.3623 -28.4529 -28.4526 -28.4386 -28.4381 -28.4309 -28.4307 -27.4452 -27.4377 -27.4366 -27.4317 -27.4223 -27.4196 -27.4170 -27.4094 -27.4014 -27.3907 -27.3852 -27.3754 2.9842 2.9856 3.0748 3.0763 5.3263 5.3285 5.9065 5.9078 6.9830 6.9835 7.8566 7.8572 9.2048 9.2065 9.5858 9.5881 10.4099 10.4120 11.4650 11.4734 11.8305 11.8323 12.1135 12.1151 12.2758 12.2850 12.4146 12.4285 12.6918 12.6946 13.0291 13.0324 13.4435 13.4454 13.6111 13.6145 14.0413 14.0568 14.5692 14.5875 15.0020 15.0051 15.7562 15.7613 15.9168 15.9275 16.1627 16.1836 16.4236 16.4300 16.6751 16.6845 17.1149 17.1217 17.5407 17.5573 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4222 PWs) bands (ev): -56.3692 -56.3692 -56.3666 -56.3666 -56.3630 -56.3630 -28.4511 -28.4510 -28.4400 -28.4399 -28.4315 -28.4314 -27.4451 -27.4436 -27.4406 -27.4370 -27.4178 -27.4137 -27.4075 -27.4068 -27.3976 -27.3954 -27.3846 -27.3841 2.9946 2.9948 3.6767 3.6773 5.3015 5.3024 6.3266 6.3284 6.3847 6.3860 7.5162 7.5163 8.2699 8.2700 9.5509 9.5521 9.7710 9.7723 10.5520 10.5526 12.2154 12.2168 12.2908 12.2916 12.4123 12.4126 12.8409 12.8417 12.9482 12.9523 13.3197 13.3227 13.6799 13.6832 13.7393 13.7394 14.3677 14.3790 14.5868 14.6047 14.7600 14.7611 15.6732 15.6779 15.7158 15.7246 16.0036 16.0093 16.5758 16.5787 17.0027 17.0125 17.3040 17.3147 17.9295 17.9358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1738 ( 4230 PWs) bands (ev): -56.3694 -56.3694 -56.3663 -56.3663 -56.3631 -56.3631 -28.4505 -28.4502 -28.4410 -28.4407 -28.4315 -28.4311 -27.4471 -27.4399 -27.4373 -27.4332 -27.4223 -27.4186 -27.4130 -27.4050 -27.4013 -27.3908 -27.3868 -27.3786 3.1801 3.1809 3.8335 3.8345 4.8164 4.8206 5.4679 5.4719 6.8667 6.8686 7.8331 7.8339 8.6649 8.6661 9.1300 9.1317 10.6630 10.6652 11.0012 11.0025 11.3899 11.3913 12.2190 12.2231 12.4903 12.4957 12.8436 12.8446 13.0291 13.0319 13.1737 13.1816 13.2694 13.2792 13.9311 13.9379 14.2564 14.2708 14.5563 14.5732 14.8947 14.8954 15.6816 15.6958 15.7767 15.7862 16.2105 16.2325 16.4882 16.5031 16.6543 16.6724 17.2799 17.2908 17.7533 17.7561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3477 ( 4218 PWs) bands (ev): -56.3695 -56.3695 -56.3659 -56.3659 -56.3633 -56.3633 -28.4497 -28.4494 -28.4420 -28.4416 -28.4312 -28.4311 -27.4464 -27.4379 -27.4342 -27.4312 -27.4214 -27.4210 -27.4157 -27.4152 -27.4007 -27.3908 -27.3796 -27.3793 3.5338 3.5340 4.0644 4.0658 4.1551 4.1564 5.1121 5.1128 6.8551 6.8557 7.7164 7.7164 9.4359 9.4416 9.9279 9.9302 9.9682 9.9744 11.5215 11.5326 11.7016 11.7021 11.8058 11.8152 12.2371 12.2375 12.3434 12.3446 12.8802 12.8817 13.0618 13.0638 13.5639 13.5649 14.0286 14.0362 14.1297 14.1317 14.4686 14.4781 15.0751 15.0754 15.6835 15.6884 16.0895 16.1013 16.1324 16.1506 16.5105 16.5127 16.5719 16.5924 17.0348 17.0404 17.7328 17.7417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4215 PWs) bands (ev): -56.3688 -56.3688 -56.3670 -56.3670 -56.3630 -56.3630 -28.4511 -28.4509 -28.4388 -28.4387 -28.4329 -28.4327 -27.4462 -27.4446 -27.4403 -27.4345 -27.4176 -27.4122 -27.4101 -27.4095 -27.3960 -27.3903 -27.3885 -27.3841 3.0292 3.0294 4.2544 4.2569 4.5123 4.5143 6.3486 6.3526 6.7021 6.7057 7.7727 7.7736 8.1083 8.1086 8.8408 8.8411 8.9465 8.9483 11.4087 11.4088 12.2558 12.2576 12.6490 12.6496 12.8922 12.8947 13.0976 13.1017 13.1773 13.1915 13.2651 13.2667 13.2776 13.2921 13.5704 13.5747 14.4559 14.4641 14.5845 14.5915 14.7030 14.7045 15.7009 15.7055 15.9091 15.9139 15.9916 15.9972 16.7113 16.7117 16.9206 16.9243 17.2745 17.2775 17.6648 17.6658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1738 ( 4215 PWs) bands (ev): -56.3692 -56.3692 -56.3662 -56.3662 -56.3633 -56.3633 -28.4501 -28.4498 -28.4408 -28.4405 -28.4322 -28.4317 -27.4484 -27.4399 -27.4365 -27.4305 -27.4245 -27.4200 -27.4098 -27.4058 -27.4040 -27.3883 -27.3855 -27.3805 3.2227 3.2235 4.2809 4.2849 4.5247 4.5331 5.4871 5.4919 6.6632 6.6642 7.4663 7.4668 8.3978 8.3989 9.3282 9.3307 10.1501 10.1522 11.5752 11.5761 12.0247 12.0276 12.2920 12.2971 12.5990 12.6066 12.6823 12.6867 12.8569 12.8597 13.0312 13.0324 13.6511 13.6560 13.8088 13.8118 14.4346 14.4531 14.5730 14.5926 14.7780 14.7815 15.7447 15.7628 15.7715 15.7790 16.2977 16.3145 16.5411 16.5548 16.8103 16.8297 17.0426 17.0573 17.4266 17.4417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3477 ( 4218 PWs) bands (ev): -56.3695 -56.3695 -56.3655 -56.3655 -56.3637 -56.3637 -28.4486 -28.4482 -28.4431 -28.4425 -28.4314 -28.4312 -27.4480 -27.4357 -27.4351 -27.4289 -27.4213 -27.4200 -27.4198 -27.4152 -27.4018 -27.3853 -27.3838 -27.3789 3.6920 3.6943 3.8477 3.8515 4.5817 4.5841 5.5354 5.5360 5.8935 5.8954 7.1006 7.1009 9.8176 9.8178 9.8383 9.8407 10.6000 10.6014 11.2804 11.2825 11.7139 11.7170 11.9316 11.9347 12.4552 12.4589 12.5654 12.5710 12.6200 12.6207 12.7269 12.7271 13.8997 13.8999 14.1361 14.1394 14.2888 14.3035 14.4506 14.4679 14.9374 14.9398 15.7039 15.7058 16.0895 16.0966 16.2776 16.2876 16.4914 16.5070 16.7793 16.7936 16.9573 16.9614 17.2710 17.2769 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3508 ev ! total energy = -586.48354409 Ry Harris-Foulkes estimate = -586.48354357 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -268.03599584 Ry hartree contribution = 169.83844211 Ry xc contribution = -97.52391518 Ry ewald contribution = -390.76207518 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CrSi2.save init_run : 7.74s CPU 18.75s WALL ( 1 calls) electrons : 181.32s CPU 184.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.93s CPU 5.11s WALL ( 1 calls) potinit : 0.48s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 158.70s CPU 159.87s WALL ( 13 calls) sum_band : 18.07s CPU 18.61s WALL ( 13 calls) v_of_rho : 0.41s CPU 1.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.39s CPU 0.78s WALL ( 13 calls) newd : 4.28s CPU 4.43s WALL ( 13 calls) mix_rho : 0.31s CPU 1.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.24s WALL ( 648 calls) cegterg : 155.04s CPU 155.90s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.96s CPU 2.03s WALL ( 312 calls) addusdens : 1.60s CPU 1.62s WALL ( 13 calls) Called by *egterg: h_psi : 67.80s CPU 69.52s WALL ( 1443 calls) s_psi : 8.28s CPU 8.27s WALL ( 1443 calls) g_psi : 0.13s CPU 0.12s WALL ( 1107 calls) cdiaghg : 54.88s CPU 54.70s WALL ( 1395 calls) cegterg:over : 11.84s CPU 11.59s WALL ( 1107 calls) cegterg:upda : 2.58s CPU 2.88s WALL ( 1107 calls) cegterg:last : 1.20s CPU 1.29s WALL ( 313 calls) Called by h_psi: h_psi:vloc : 51.02s CPU 51.88s WALL ( 1443 calls) h_psi:vnl : 16.71s CPU 17.48s WALL ( 1443 calls) add_vuspsi : 6.16s CPU 6.59s WALL ( 1443 calls) General routines calbec : 14.20s CPU 14.46s WALL ( 1755 calls) fft : 0.76s CPU 1.93s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 56.35s CPU 57.22s WALL ( 326376 calls) interpolate : 0.21s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 32.87s CPU 33.52s WALL ( 326877 calls) PWSCF : 3m17.42s CPU 3m59.73s WALL This run was terminated on: 1:49:40 1Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=