Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:27:47 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 53 14 4641 2207 316 Max 89 54 15 4647 2235 323 Sum 6355 3877 1069 334309 160021 22995 bravais-lattice index = 14 lattice parameter (alat) = 15.4603 a.u. unit-cell volume = 2612.9831 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 15.460274 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 1.0000000 ) ( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 334309 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 160021 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 558, 134) NL pseudopotentials 1.17 Mb ( 279, 276) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 4642) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.56 Mb ( 558, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.13 Mb ( 276, 2, 134) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.98128, renormalised to 112.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 77.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.1 secs total energy = -755.59913605 Ry Harris-Foulkes estimate = -755.97036573 Ry estimated scf accuracy < 0.63585192 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 43.3 secs total energy = -755.75657344 Ry Harris-Foulkes estimate = -755.86177511 Ry estimated scf accuracy < 0.18866193 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -755.79689854 Ry Harris-Foulkes estimate = -755.80184253 Ry estimated scf accuracy < 0.01085341 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 7.1 total cpu time spent up to now is 74.2 secs total energy = -755.79928090 Ry Harris-Foulkes estimate = -755.80711934 Ry estimated scf accuracy < 0.02296920 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 5.1 total cpu time spent up to now is 88.9 secs total energy = -755.80231075 Ry Harris-Foulkes estimate = -755.80242079 Ry estimated scf accuracy < 0.00026742 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 4.2 total cpu time spent up to now is 103.8 secs total energy = -755.80241444 Ry Harris-Foulkes estimate = -755.80241560 Ry estimated scf accuracy < 0.00000665 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.9 secs total energy = -755.80241689 Ry Harris-Foulkes estimate = -755.80241654 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 3.2 total cpu time spent up to now is 131.4 secs total energy = -755.80241697 Ry Harris-Foulkes estimate = -755.80241700 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 143.9 secs total energy = -755.80241700 Ry Harris-Foulkes estimate = -755.80241700 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.3 total cpu time spent up to now is 156.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19891 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5880 -36.5880 -36.4479 -36.4479 -36.4391 -36.4391 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4575 -17.4575 -17.4495 -17.4495 -17.4495 -17.4495 -17.4043 -17.4043 -16.0960 -16.0960 -16.0639 -16.0639 -16.0265 -16.0265 -16.0265 -16.0265 -15.9610 -15.9610 -15.9610 -15.9610 -15.9490 -15.9490 -15.9490 -15.9490 -6.5475 -6.5475 -5.8754 -5.8754 -5.8751 -5.8751 -5.8751 -5.8751 -5.7944 -5.7944 -5.7155 -5.7155 -5.7155 -5.7155 -5.7151 -5.7151 1.2160 1.2160 2.0301 2.0301 2.1042 2.1042 2.1042 2.1042 2.1498 2.1498 3.1662 3.1662 3.1662 3.1662 3.7638 3.7638 3.9322 3.9322 3.9322 3.9322 4.0050 4.0050 4.0050 4.0050 4.0778 4.0778 4.0778 4.0778 4.1573 4.1573 4.2127 4.2127 4.3702 4.3702 4.3702 4.3702 4.7041 4.7041 4.9176 4.9176 4.9177 4.9177 5.2855 5.2855 5.6806 5.6806 5.6807 5.6807 6.7644 6.7644 7.3814 7.3814 7.3814 7.3814 8.5111 8.5111 8.5111 8.5111 8.5579 8.5579 9.0771 9.0771 9.1038 9.1038 10.0662 10.0662 10.0663 10.0664 10.0709 10.0709 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 19963 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4471 -36.4471 -36.4400 -36.4400 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4554 -17.4554 -17.4493 -17.4493 -17.4457 -17.4457 -17.4090 -17.4090 -16.0891 -16.0891 -16.0575 -16.0575 -16.0270 -16.0270 -16.0168 -16.0168 -15.9744 -15.9744 -15.9661 -15.9661 -15.9542 -15.9542 -15.9514 -15.9514 -6.4454 -6.4454 -5.9275 -5.9275 -5.8768 -5.8768 -5.8630 -5.8630 -5.8607 -5.8607 -5.7306 -5.7306 -5.7267 -5.7267 -5.7106 -5.7106 1.4672 1.4672 2.0599 2.0599 2.2966 2.2966 2.3238 2.3238 2.4188 2.4188 3.1165 3.1165 3.1189 3.1189 3.4882 3.4882 3.6780 3.6780 3.7087 3.7087 3.7997 3.7997 4.0367 4.0367 4.0413 4.0413 4.0820 4.0820 4.1754 4.1754 4.1805 4.1805 4.2672 4.2672 4.2888 4.2888 4.6244 4.6244 4.7557 4.7557 4.7974 4.7974 5.0329 5.0329 5.3429 5.3429 5.5504 5.5504 7.2151 7.2151 7.7358 7.7358 7.7401 7.7401 8.5030 8.5030 8.6378 8.6378 8.6649 8.6649 8.8845 8.8845 9.5839 9.5839 9.5890 9.5890 9.9341 9.9341 10.1133 10.1134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 19962 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4458 -36.4458 -36.4413 -36.4413 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4541 -17.4541 -17.4491 -17.4491 -17.4387 -17.4387 -17.4159 -17.4159 -16.0843 -16.0843 -16.0395 -16.0395 -16.0300 -16.0300 -15.9997 -15.9997 -15.9961 -15.9961 -15.9817 -15.9817 -15.9563 -15.9563 -15.9522 -15.9522 -6.2360 -6.2360 -6.1089 -6.1089 -5.9585 -5.9585 -5.8516 -5.8516 -5.8418 -5.8418 -5.7502 -5.7502 -5.7400 -5.7400 -5.6811 -5.6811 1.9004 1.9004 2.0481 2.0481 2.6123 2.6123 2.6499 2.6499 2.7459 2.7459 2.9572 2.9572 3.0493 3.0493 3.3394 3.3394 3.3447 3.3447 3.4262 3.4262 3.6107 3.6107 3.7877 3.7877 3.9763 3.9763 3.9932 3.9932 4.0697 4.0697 4.1011 4.1011 4.1182 4.1182 4.2709 4.2709 4.3256 4.3256 4.6791 4.6791 4.8246 4.8246 5.1543 5.1543 5.1933 5.1933 5.3958 5.3958 7.8186 7.8186 8.1213 8.1213 8.1309 8.1309 8.2415 8.2415 8.6002 8.6002 8.8675 8.8675 8.8870 8.8870 9.0339 9.0339 9.0437 9.0437 10.1004 10.1005 10.1502 10.1503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 19963 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4471 -36.4471 -36.4400 -36.4400 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4554 -17.4554 -17.4493 -17.4493 -17.4457 -17.4457 -17.4090 -17.4090 -16.0891 -16.0891 -16.0575 -16.0575 -16.0270 -16.0270 -16.0168 -16.0168 -15.9744 -15.9744 -15.9661 -15.9661 -15.9542 -15.9542 -15.9514 -15.9514 -6.4454 -6.4454 -5.9275 -5.9275 -5.8768 -5.8768 -5.8630 -5.8630 -5.8607 -5.8607 -5.7306 -5.7306 -5.7267 -5.7267 -5.7105 -5.7105 1.4672 1.4672 2.0599 2.0599 2.2966 2.2966 2.3238 2.3238 2.4188 2.4188 3.1165 3.1165 3.1189 3.1189 3.4882 3.4882 3.6780 3.6780 3.7087 3.7087 3.7997 3.7997 4.0367 4.0367 4.0413 4.0413 4.0820 4.0820 4.1754 4.1754 4.1805 4.1805 4.2672 4.2672 4.2888 4.2888 4.6244 4.6244 4.7557 4.7557 4.7974 4.7974 5.0329 5.0329 5.3429 5.3429 5.5504 5.5504 7.2151 7.2151 7.7358 7.7358 7.7401 7.7401 8.5030 8.5030 8.6378 8.6378 8.6649 8.6649 8.8845 8.8845 9.5839 9.5839 9.5890 9.5890 9.9341 9.9341 10.1135 10.1136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 20019 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4467 -36.4467 -36.4404 -36.4404 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4544 -17.4544 -17.4497 -17.4497 -17.4439 -17.4439 -17.4109 -17.4109 -16.0846 -16.0846 -16.0593 -16.0593 -16.0205 -16.0205 -16.0191 -16.0191 -15.9751 -15.9751 -15.9675 -15.9675 -15.9575 -15.9575 -15.9540 -15.9540 -6.4150 -6.4150 -5.9561 -5.9561 -5.8540 -5.8540 -5.8540 -5.8540 -5.8095 -5.8095 -5.7824 -5.7824 -5.7403 -5.7403 -5.7395 -5.7395 1.5428 1.5428 2.0798 2.0798 2.3466 2.3466 2.4246 2.4246 2.4663 2.4663 3.0622 3.0622 3.2632 3.2632 3.4462 3.4462 3.5768 3.5768 3.6302 3.6302 3.8306 3.8306 3.9781 3.9781 4.0160 4.0160 4.0165 4.0165 4.1004 4.1004 4.2659 4.2659 4.3203 4.3203 4.3919 4.3919 4.4235 4.4235 4.7149 4.7149 4.7779 4.7779 4.8752 4.8752 5.2242 5.2242 5.4113 5.4113 7.2339 7.2339 7.8435 7.8435 8.0090 8.0090 8.2847 8.2847 8.8518 8.8518 8.9030 8.9030 9.0555 9.0555 9.5801 9.5803 9.5984 9.5984 9.6096 9.6096 9.7935 9.7935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 19994 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4451 -36.4451 -36.4419 -36.4419 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4529 -17.4529 -17.4496 -17.4496 -17.4356 -17.4356 -17.4191 -17.4191 -16.0781 -16.0781 -16.0465 -16.0465 -16.0237 -16.0237 -15.9990 -15.9990 -15.9973 -15.9973 -15.9767 -15.9767 -15.9651 -15.9651 -15.9546 -15.9546 -6.2240 -6.2240 -6.0161 -6.0161 -5.9886 -5.9886 -5.8879 -5.8879 -5.8379 -5.8379 -5.7597 -5.7597 -5.7522 -5.7522 -5.7114 -5.7114 1.9588 1.9588 2.1683 2.1683 2.5185 2.5185 2.7536 2.7536 2.8222 2.8222 2.9970 2.9970 3.1069 3.1069 3.1789 3.1789 3.3918 3.3918 3.4709 3.4709 3.7079 3.7079 3.7754 3.7754 3.9504 3.9504 4.0361 4.0361 4.0614 4.0614 4.1127 4.1127 4.1409 4.1409 4.1833 4.1833 4.3024 4.3024 4.5692 4.5692 4.7590 4.7590 4.8900 4.8900 4.9683 4.9683 5.2132 5.2132 7.7600 7.7600 8.2164 8.2164 8.3773 8.3773 8.4483 8.4483 8.7231 8.7231 9.0196 9.0196 9.0417 9.0417 9.1985 9.1985 9.5397 9.5397 9.8195 9.8195 9.8545 9.8545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 19981 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4458 -36.4458 -36.4413 -36.4413 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4536 -17.4536 -17.4494 -17.4494 -17.4391 -17.4391 -17.4157 -17.4157 -16.0819 -16.0819 -16.0467 -16.0467 -16.0278 -16.0278 -16.0038 -16.0038 -15.9924 -15.9924 -15.9701 -15.9701 -15.9639 -15.9639 -15.9533 -15.9533 -6.2958 -6.2958 -5.9639 -5.9639 -5.9520 -5.9520 -5.9216 -5.9216 -5.8499 -5.8499 -5.7529 -5.7529 -5.7406 -5.7406 -5.6919 -5.6919 1.8227 1.8227 2.1046 2.1046 2.5471 2.5471 2.6516 2.6516 2.7349 2.7349 2.9372 2.9372 3.0405 3.0405 3.2331 3.2331 3.3937 3.3937 3.5645 3.5645 3.7813 3.7813 3.8810 3.8810 4.0129 4.0129 4.0578 4.0578 4.0789 4.0789 4.1275 4.1275 4.1717 4.1717 4.2140 4.2140 4.4388 4.4388 4.5233 4.5233 4.8433 4.8433 4.9418 4.9418 4.9954 4.9954 5.3218 5.3218 7.7314 7.7314 8.1092 8.1092 8.1663 8.1663 8.5045 8.5045 8.6689 8.6689 8.7413 8.7413 8.8542 8.8542 9.5353 9.5353 9.6345 9.6345 9.6999 9.6999 9.7404 9.7404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 19962 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4458 -36.4458 -36.4413 -36.4413 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4541 -17.4541 -17.4491 -17.4491 -17.4387 -17.4387 -17.4159 -17.4159 -16.0843 -16.0843 -16.0395 -16.0395 -16.0300 -16.0300 -15.9997 -15.9997 -15.9961 -15.9961 -15.9817 -15.9817 -15.9563 -15.9563 -15.9522 -15.9522 -6.2360 -6.2360 -6.1089 -6.1089 -5.9585 -5.9585 -5.8516 -5.8516 -5.8418 -5.8418 -5.7502 -5.7502 -5.7400 -5.7400 -5.6811 -5.6811 1.9004 1.9004 2.0481 2.0481 2.6123 2.6123 2.6499 2.6499 2.7459 2.7459 2.9572 2.9572 3.0493 3.0493 3.3395 3.3395 3.3446 3.3446 3.4262 3.4262 3.6107 3.6107 3.7877 3.7877 3.9762 3.9762 3.9932 3.9932 4.0697 4.0697 4.1011 4.1011 4.1182 4.1182 4.2709 4.2709 4.3256 4.3256 4.6791 4.6791 4.8246 4.8246 5.1543 5.1543 5.1933 5.1933 5.3958 5.3958 7.8186 7.8186 8.1213 8.1213 8.1309 8.1309 8.2415 8.2415 8.6002 8.6002 8.8675 8.8675 8.8870 8.8870 9.0339 9.0339 9.0437 9.0437 10.1004 10.1005 10.1501 10.1504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 19994 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4451 -36.4451 -36.4419 -36.4419 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4529 -17.4529 -17.4496 -17.4496 -17.4356 -17.4356 -17.4191 -17.4191 -16.0781 -16.0781 -16.0465 -16.0465 -16.0237 -16.0237 -15.9990 -15.9990 -15.9973 -15.9973 -15.9766 -15.9766 -15.9651 -15.9651 -15.9546 -15.9546 -6.2240 -6.2240 -6.0161 -6.0161 -5.9886 -5.9886 -5.8879 -5.8879 -5.8379 -5.8379 -5.7597 -5.7597 -5.7522 -5.7522 -5.7114 -5.7114 1.9588 1.9588 2.1683 2.1683 2.5185 2.5185 2.7536 2.7536 2.8222 2.8222 2.9970 2.9970 3.1069 3.1069 3.1789 3.1789 3.3918 3.3918 3.4709 3.4709 3.7079 3.7079 3.7754 3.7754 3.9504 3.9504 4.0361 4.0361 4.0614 4.0614 4.1127 4.1127 4.1409 4.1409 4.1833 4.1833 4.3024 4.3024 4.5692 4.5692 4.7590 4.7590 4.8900 4.8900 4.9683 4.9683 5.2132 5.2132 7.7600 7.7600 8.2164 8.2164 8.3773 8.3773 8.4483 8.4483 8.7231 8.7231 9.0196 9.0196 9.0417 9.0417 9.1985 9.1985 9.5397 9.5397 9.8195 9.8195 9.8545 9.8545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 20094 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4436 -36.4436 -36.4436 -36.4436 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3002 -36.3002 -36.3002 -36.3002 -36.3002 -36.3002 -17.4511 -17.4511 -17.4511 -17.4511 -17.4273 -17.4273 -17.4273 -17.4273 -16.0632 -16.0632 -16.0632 -16.0632 -16.0035 -16.0035 -16.0035 -16.0035 -15.9937 -15.9937 -15.9937 -15.9937 -15.9607 -15.9607 -15.9607 -15.9607 -6.1299 -6.1299 -6.1299 -6.1299 -5.8684 -5.8684 -5.8684 -5.8684 -5.8270 -5.8270 -5.8270 -5.8270 -5.7685 -5.7685 -5.7685 -5.7685 2.1103 2.1103 2.1103 2.1103 2.6859 2.6859 2.6859 2.6859 2.9013 2.9013 2.9013 2.9013 3.4198 3.4198 3.4198 3.4198 3.5533 3.5533 3.5533 3.5533 3.6125 3.6125 3.6125 3.6125 3.7338 3.7338 3.7339 3.7339 3.9294 3.9294 3.9294 3.9294 4.2481 4.2481 4.2481 4.2481 4.3596 4.3596 4.3596 4.3596 4.6888 4.6888 4.6889 4.6889 5.0980 5.0980 5.0980 5.0980 7.7477 7.7477 7.7477 7.7477 8.9765 8.9765 8.9765 8.9765 9.0394 9.0394 9.0394 9.0394 9.2920 9.2920 9.2920 9.2920 9.4280 9.4280 9.4280 9.4280 9.6278 9.6278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 19994 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4451 -36.4451 -36.4419 -36.4419 -36.4391 -36.4391 -36.4391 -36.4391 -36.3002 -36.3002 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4529 -17.4529 -17.4496 -17.4496 -17.4356 -17.4356 -17.4191 -17.4191 -16.0781 -16.0781 -16.0465 -16.0465 -16.0237 -16.0237 -15.9990 -15.9990 -15.9973 -15.9973 -15.9766 -15.9766 -15.9651 -15.9651 -15.9546 -15.9546 -6.2240 -6.2240 -6.0161 -6.0161 -5.9886 -5.9886 -5.8879 -5.8879 -5.8379 -5.8379 -5.7597 -5.7597 -5.7522 -5.7522 -5.7114 -5.7114 1.9588 1.9588 2.1683 2.1683 2.5185 2.5185 2.7536 2.7536 2.8222 2.8222 2.9970 2.9970 3.1069 3.1069 3.1789 3.1789 3.3918 3.3918 3.4709 3.4709 3.7079 3.7079 3.7754 3.7754 3.9504 3.9504 4.0361 4.0361 4.0614 4.0614 4.1127 4.1127 4.1409 4.1409 4.1833 4.1833 4.3024 4.3024 4.5692 4.5692 4.7590 4.7590 4.8900 4.8900 4.9683 4.9683 5.2133 5.2133 7.7600 7.7600 8.2164 8.2164 8.3773 8.3773 8.4483 8.4483 8.7231 8.7231 9.0196 9.0196 9.0417 9.0417 9.1985 9.1985 9.5397 9.5397 9.8195 9.8195 9.8545 9.8545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 19981 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4458 -36.4458 -36.4413 -36.4413 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4536 -17.4536 -17.4494 -17.4494 -17.4391 -17.4391 -17.4157 -17.4157 -16.0819 -16.0819 -16.0467 -16.0467 -16.0278 -16.0278 -16.0038 -16.0038 -15.9924 -15.9924 -15.9701 -15.9701 -15.9639 -15.9639 -15.9533 -15.9533 -6.2958 -6.2958 -5.9639 -5.9639 -5.9520 -5.9520 -5.9216 -5.9216 -5.8499 -5.8499 -5.7529 -5.7529 -5.7406 -5.7406 -5.6919 -5.6919 1.8227 1.8227 2.1046 2.1046 2.5471 2.5471 2.6516 2.6516 2.7349 2.7349 2.9372 2.9372 3.0405 3.0405 3.2331 3.2331 3.3937 3.3937 3.5645 3.5645 3.7813 3.7813 3.8810 3.8810 4.0129 4.0129 4.0578 4.0578 4.0789 4.0789 4.1275 4.1275 4.1717 4.1717 4.2140 4.2140 4.4388 4.4388 4.5233 4.5233 4.8433 4.8433 4.9418 4.9418 4.9954 4.9954 5.3219 5.3219 7.7314 7.7314 8.1093 8.1093 8.1663 8.1663 8.5045 8.5045 8.6689 8.6689 8.7413 8.7413 8.8542 8.8542 9.5353 9.5353 9.6345 9.6345 9.6998 9.6998 9.7404 9.7404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 19968 PWs) bands (ev): -69.6450 -69.6450 -69.6450 -69.6450 -36.5881 -36.5881 -36.5881 -36.5881 -36.4435 -36.4435 -36.4435 -36.4435 -36.4391 -36.4391 -36.4391 -36.4391 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -36.3001 -17.4521 -17.4521 -17.4499 -17.4499 -17.4280 -17.4280 -17.4267 -17.4267 -16.0746 -16.0746 -16.0415 -16.0415 -16.0255 -16.0255 -16.0042 -16.0042 -15.9872 -15.9872 -15.9777 -15.9777 -15.9759 -15.9759 -15.9554 -15.9554 -6.0633 -6.0633 -6.0545 -6.0545 -6.0152 -6.0152 -6.0123 -6.0123 -5.7947 -5.7947 -5.7918 -5.7918 -5.7320 -5.7320 -5.7232 -5.7232 2.2219 2.2219 2.2483 2.2483 2.4913 2.4913 2.5187 2.5187 3.0763 3.0763 3.1026 3.1026 3.1799 3.1799 3.2101 3.2101 3.4073 3.4073 3.4509 3.4509 3.4773 3.4773 3.5723 3.5723 3.8283 3.8283 3.9849 3.9849 4.1138 4.1138 4.1319 4.1319 4.1715 4.1715 4.2382 4.2382 4.3787 4.3787 4.4036 4.4036 4.7423 4.7423 4.7794 4.7794 4.9143 4.9143 4.9600 4.9600 8.2040 8.2040 8.2274 8.2274 8.3521 8.3521 8.3675 8.3675 9.0100 9.0100 9.0116 9.0116 9.4061 9.4061 9.4098 9.4098 9.5846 9.5846 9.6272 9.6273 9.7447 9.7448 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4346 ev ! total energy = -755.80241700 Ry Harris-Foulkes estimate = -755.80241700 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -351.54147009 Ry hartree contribution = 201.37752357 Ry xc contribution = -158.87999246 Ry ewald contribution = -446.75847802 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Y2MgSe4.save init_run : 5.72s CPU 5.86s WALL ( 1 calls) electrons : 146.38s CPU 148.29s WALL ( 1 calls) Called by init_run: wfcinit : 5.10s CPU 5.16s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 125.54s CPU 126.54s WALL ( 11 calls) sum_band : 19.36s CPU 19.76s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 1.08s CPU 1.60s WALL ( 11 calls) mix_rho : 0.14s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 299 calls) cegterg : 122.54s CPU 123.49s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.89s WALL ( 143 calls) addusdens : 0.97s CPU 1.25s WALL ( 11 calls) Called by *egterg: h_psi : 91.31s CPU 92.20s WALL ( 657 calls) s_psi : 3.82s CPU 3.88s WALL ( 657 calls) g_psi : 0.08s CPU 0.11s WALL ( 501 calls) cdiaghg : 19.13s CPU 19.20s WALL ( 631 calls) cegterg:over : 4.91s CPU 4.85s WALL ( 501 calls) cegterg:upda : 3.52s CPU 3.53s WALL ( 501 calls) cegterg:last : 1.43s CPU 1.42s WALL ( 143 calls) cdiaghg:chol : 0.89s CPU 0.92s WALL ( 631 calls) cdiaghg:inve : 0.66s CPU 0.71s WALL ( 631 calls) cdiaghg:para : 1.40s CPU 1.39s WALL ( 1262 calls) Called by h_psi: h_psi:vloc : 82.50s CPU 83.40s WALL ( 657 calls) h_psi:vnl : 8.62s CPU 8.59s WALL ( 657 calls) add_vuspsi : 4.04s CPU 4.03s WALL ( 657 calls) General routines calbec : 6.24s CPU 6.22s WALL ( 800 calls) fft : 0.74s CPU 0.71s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 92.04s CPU 93.22s WALL ( 247264 calls) interpolate : 0.20s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 42.08s CPU 42.32s WALL ( 247687 calls) PWSCF : 2m39.54s CPU 2m43.89s WALL This run was terminated on: 7:30:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=