Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:18 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 35 21 6 1731 819 127 Max 36 22 8 1739 837 134 Sum 1261 757 223 62439 29831 4729 bravais-lattice index = 14 lattice parameter (alat) = 6.8446 a.u. unit-cell volume = 487.5429 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.844588 celldm(2)= 1.000000 celldm(3)= 1.755660 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 1.755660 ) 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 0.569586 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1423966), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2847932), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1423966), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2847932), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1423966), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2847932), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1423966), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2847932), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1423966), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2847932), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1423966), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2847932), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1423966), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2847932), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1423966), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2847932), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1423966), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2847932), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1423966), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2847932), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1423966), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1423966), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1423966), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1423966), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1423966), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 62439 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 29831 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 216, 48) NL pseudopotentials 0.15 Mb ( 108, 90) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1733) G-vector shells 0.01 Mb ( 829) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 216, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 39.99054, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 6.2 secs total energy = -364.04460706 Ry Harris-Foulkes estimate = -365.19199744 Ry estimated scf accuracy < 1.53595388 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 4.6 total cpu time spent up to now is 9.6 secs total energy = -363.95145747 Ry Harris-Foulkes estimate = -365.67757167 Ry estimated scf accuracy < 4.48547657 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 3.1 total cpu time spent up to now is 12.5 secs total energy = -364.79672297 Ry Harris-Foulkes estimate = -364.86797765 Ry estimated scf accuracy < 0.19805813 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.7 total cpu time spent up to now is 15.1 secs total energy = -364.81204182 Ry Harris-Foulkes estimate = -364.82102564 Ry estimated scf accuracy < 0.02321169 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 3.4 total cpu time spent up to now is 18.0 secs total energy = -364.81672917 Ry Harris-Foulkes estimate = -364.81692188 Ry estimated scf accuracy < 0.00077869 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.9 total cpu time spent up to now is 20.9 secs total energy = -364.81672383 Ry Harris-Foulkes estimate = -364.81682898 Ry estimated scf accuracy < 0.00022460 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.8 total cpu time spent up to now is 23.5 secs total energy = -364.81677194 Ry Harris-Foulkes estimate = -364.81677293 Ry estimated scf accuracy < 0.00000383 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 26.3 secs total energy = -364.81677316 Ry Harris-Foulkes estimate = -364.81677315 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 29.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3755 PWs) bands (ev): -65.5734 -65.5734 -65.5569 -65.5569 -32.5350 -32.5350 -32.4917 -32.4917 -32.2635 -32.2635 -32.2220 -32.2220 -32.2175 -32.2175 -32.1836 -32.1836 -25.5359 -25.5359 -8.3641 -8.3641 -7.3313 -7.3313 -6.9473 -6.9473 -4.4458 -4.4458 -3.1798 -3.1798 4.7109 4.7109 7.4049 7.4049 7.4145 7.4145 8.0043 8.0043 8.0269 8.0269 8.0442 8.0442 9.8381 9.8381 12.1602 12.1602 13.2578 13.2578 13.4609 13.4821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1424 ( 3755 PWs) bands (ev): -65.5733 -65.5733 -65.5569 -65.5569 -32.5350 -32.5350 -32.4918 -32.4918 -32.2635 -32.2635 -32.2220 -32.2220 -32.2175 -32.2175 -32.1836 -32.1836 -25.5359 -25.5359 -8.3729 -8.3729 -7.3428 -7.3428 -6.9473 -6.9473 -4.2619 -4.2619 -3.3714 -3.3714 5.0190 5.0190 7.1769 7.1769 7.4744 7.4744 7.4839 7.4839 7.9189 7.9189 7.9341 7.9341 10.7642 10.7642 12.1503 12.1503 13.0191 13.0191 13.4059 13.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2848 ( 3726 PWs) bands (ev): -65.5733 -65.5733 -65.5570 -65.5570 -32.5350 -32.5350 -32.4917 -32.4917 -32.2635 -32.2635 -32.2220 -32.2220 -32.2175 -32.2175 -32.1834 -32.1834 -25.5358 -25.5358 -8.3817 -8.3817 -7.3537 -7.3537 -6.9473 -6.9473 -3.8213 -3.8213 -3.8197 -3.8197 5.6294 5.6294 6.2402 6.2402 7.5978 7.5978 7.6059 7.6059 7.7730 7.7730 7.7894 7.7894 11.9337 11.9337 12.0473 12.0473 12.3719 12.3719 13.3588 13.3588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3747 PWs) bands (ev): -65.5727 -65.5727 -65.5575 -65.5575 -32.5343 -32.5343 -32.4940 -32.4940 -32.2628 -32.2628 -32.2280 -32.2280 -32.2122 -32.2122 -32.1846 -32.1846 -25.5232 -25.5232 -8.3724 -8.3724 -7.3670 -7.3670 -7.0388 -7.0388 -4.3004 -4.3004 -3.2088 -3.2088 4.9213 4.9213 7.0743 7.0743 7.2637 7.2637 7.3825 7.3825 7.8926 7.8926 7.9136 7.9136 10.5843 10.5843 12.1670 12.1670 12.6657 12.6657 13.7522 13.7522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1424 ( 3748 PWs) bands (ev): -65.5727 -65.5727 -65.5575 -65.5575 -32.5342 -32.5342 -32.4941 -32.4941 -32.2627 -32.2627 -32.2281 -32.2281 -32.2122 -32.2122 -32.1846 -32.1846 -25.5232 -25.5232 -8.3787 -8.3787 -7.3769 -7.3769 -7.0380 -7.0380 -4.1484 -4.1484 -3.3608 -3.3608 5.1179 5.1179 6.7211 6.7211 7.3066 7.3066 7.3422 7.3422 7.7915 7.7915 7.9548 7.9548 11.0916 11.0916 12.2392 12.2392 12.6727 12.6727 13.6400 13.6400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2848 ( 3770 PWs) bands (ev): -65.5727 -65.5727 -65.5575 -65.5575 -32.5342 -32.5342 -32.4942 -32.4942 -32.2627 -32.2627 -32.2281 -32.2281 -32.2123 -32.2123 -32.1847 -32.1847 -25.5232 -25.5232 -8.3852 -8.3852 -7.3867 -7.3867 -7.0373 -7.0373 -3.8090 -3.8090 -3.7038 -3.7038 5.4965 5.4965 6.2668 6.2668 7.3753 7.3753 7.4597 7.4597 7.5773 7.5773 7.8000 7.8000 12.0459 12.0459 12.1335 12.1335 12.5355 12.5355 12.9426 12.9426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3738 PWs) bands (ev): -65.5711 -65.5711 -65.5589 -65.5589 -32.5319 -32.5319 -32.5001 -32.5001 -32.2608 -32.2608 -32.2352 -32.2352 -32.2070 -32.2070 -32.1871 -32.1871 -25.4924 -25.4924 -8.4351 -8.4351 -7.4627 -7.4627 -7.1616 -7.1616 -3.9680 -3.9680 -3.2815 -3.2815 5.3179 5.3179 6.0296 6.0296 6.7038 6.7038 7.3109 7.3109 7.5710 7.5710 7.6555 7.6555 11.1608 11.1608 11.8080 11.8080 13.2672 13.2672 14.5700 14.5700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1424 ( 3730 PWs) bands (ev): -65.5711 -65.5711 -65.5589 -65.5589 -32.5319 -32.5319 -32.5001 -32.5001 -32.2607 -32.2607 -32.2352 -32.2352 -32.2070 -32.2070 -32.1871 -32.1871 -25.4924 -25.4924 -8.4365 -8.4365 -7.4666 -7.4666 -7.1632 -7.1632 -3.9321 -3.9321 -3.2998 -3.2998 5.1834 5.1834 5.7778 5.7778 7.0340 7.0340 7.1578 7.1578 7.7712 7.7712 7.8418 7.8418 11.2837 11.2837 11.9824 11.9824 12.8122 12.8122 14.1504 14.1504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2848 ( 3748 PWs) bands (ev): -65.5711 -65.5711 -65.5589 -65.5589 -32.5319 -32.5319 -32.5002 -32.5002 -32.2607 -32.2607 -32.2353 -32.2353 -32.2071 -32.2071 -32.1871 -32.1871 -25.4923 -25.4923 -8.4386 -8.4386 -7.4717 -7.4717 -7.1642 -7.1642 -3.7727 -3.7727 -3.4602 -3.4602 5.2451 5.2451 5.8488 5.8488 7.1726 7.1726 7.1844 7.1844 7.3742 7.3742 7.8086 7.8086 11.3317 11.3317 12.2246 12.2246 12.7803 12.7803 13.9176 13.9176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3718 PWs) bands (ev): -65.5689 -65.5689 -65.5608 -65.5608 -32.5282 -32.5282 -32.5076 -32.5076 -32.2586 -32.2586 -32.2403 -32.2403 -32.2043 -32.2043 -32.1894 -32.1894 -25.4613 -25.4613 -8.5588 -8.5588 -7.5483 -7.5483 -7.1862 -7.1862 -3.6503 -3.6503 -3.3498 -3.3498 4.8610 4.8610 5.8036 5.8036 6.6547 6.6547 7.2321 7.2321 7.2464 7.2464 7.4203 7.4203 10.3697 10.3697 12.9498 12.9498 13.7283 13.7283 15.0958 15.0958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1424 ( 3719 PWs) bands (ev): -65.5689 -65.5689 -65.5608 -65.5608 -32.5281 -32.5281 -32.5076 -32.5076 -32.2586 -32.2586 -32.2403 -32.2403 -32.2043 -32.2043 -32.1894 -32.1894 -25.4612 -25.4612 -8.5576 -8.5576 -7.5479 -7.5479 -7.1882 -7.1882 -3.7713 -3.7713 -3.2079 -3.2079 4.8957 4.8957 5.2843 5.2843 6.9141 6.9141 6.9956 6.9956 7.6867 7.6867 7.7183 7.7183 10.5707 10.5707 12.5283 12.5283 13.0780 13.0780 14.8452 14.8452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2848 ( 3734 PWs) bands (ev): -65.5689 -65.5689 -65.5608 -65.5608 -32.5281 -32.5281 -32.5076 -32.5076 -32.2586 -32.2586 -32.2403 -32.2403 -32.2043 -32.2043 -32.1894 -32.1894 -25.4612 -25.4612 -8.5571 -8.5571 -7.5486 -7.5486 -7.1900 -7.1900 -3.7413 -3.7413 -3.2419 -3.2419 5.0675 5.0675 5.2527 5.2527 6.7598 6.7598 6.9262 6.9262 7.6530 7.6530 7.7971 7.7971 10.6808 10.6808 12.1519 12.1519 13.4622 13.4622 14.6831 14.6831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3742 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5254 -32.5254 -32.5119 -32.5119 -32.2577 -32.2577 -32.2422 -32.2422 -32.2036 -32.2036 -32.1903 -32.1903 -25.4483 -25.4483 -8.6243 -8.6243 -7.5778 -7.5778 -7.1771 -7.1771 -3.5398 -3.5398 -3.3557 -3.3557 4.5295 4.5295 5.7598 5.7598 6.8272 6.8272 7.0833 7.0833 7.2188 7.2188 7.3201 7.3201 10.0668 10.0668 13.4560 13.4560 13.8260 13.8260 15.1466 15.1466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1424 ( 3730 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5254 -32.5254 -32.5119 -32.5119 -32.2577 -32.2577 -32.2422 -32.2422 -32.2035 -32.2035 -32.1902 -32.1902 -25.4483 -25.4483 -8.6229 -8.6229 -7.5769 -7.5769 -7.1781 -7.1781 -3.6582 -3.6582 -3.2329 -3.2329 4.6862 4.6862 5.4077 5.4077 6.7867 6.7867 6.9517 6.9517 7.3955 7.3955 7.6262 7.6262 10.2315 10.2315 12.6539 12.6539 13.8977 13.8977 15.3658 15.3658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2848 ( 3708 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5254 -32.5254 -32.5119 -32.5119 -32.2577 -32.2577 -32.2421 -32.2421 -32.2035 -32.2035 -32.1902 -32.1902 -25.4483 -25.4483 -8.6215 -8.6215 -7.5761 -7.5761 -7.1791 -7.1791 -3.7302 -3.7302 -3.1563 -3.1563 4.9048 4.9048 5.1418 5.1418 6.5477 6.5477 6.8324 6.8324 7.7637 7.7637 7.8023 7.8023 10.4637 10.4637 12.0470 12.0470 13.6733 13.6733 15.5703 15.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3739 PWs) bands (ev): -65.5716 -65.5716 -65.5584 -65.5584 -32.5327 -32.5327 -32.4982 -32.4982 -32.2614 -32.2614 -32.2333 -32.2333 -32.2083 -32.2083 -32.1864 -32.1864 -25.5015 -25.5015 -8.4082 -8.4082 -7.4269 -7.4269 -7.1496 -7.1496 -4.0627 -4.0627 -3.2594 -3.2594 5.2385 5.2385 6.4746 6.4746 6.6706 6.6706 7.2759 7.2759 7.4455 7.4455 7.9247 7.9247 11.3954 11.3954 11.9543 11.9543 12.4386 12.4386 14.5401 14.5401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1424 ( 3742 PWs) bands (ev): -65.5716 -65.5716 -65.5584 -65.5584 -32.5327 -32.5327 -32.4982 -32.4982 -32.2614 -32.2614 -32.2334 -32.2334 -32.2083 -32.2083 -32.1864 -32.1864 -25.5014 -25.5014 -8.4111 -8.4111 -7.4333 -7.4333 -7.1499 -7.1499 -3.9538 -3.9538 -3.3624 -3.3624 5.2738 5.2738 6.2292 6.2292 6.8786 6.8786 7.3500 7.3500 7.5422 7.5422 7.7125 7.7125 11.6306 11.6306 11.9734 11.9734 12.5022 12.5022 14.0774 14.0774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2848 ( 3740 PWs) bands (ev): -65.5716 -65.5716 -65.5584 -65.5584 -32.5327 -32.5327 -32.4983 -32.4983 -32.2613 -32.2613 -32.2334 -32.2334 -32.2083 -32.2083 -32.1864 -32.1864 -25.5014 -25.5014 -8.4141 -8.4141 -7.4396 -7.4396 -7.1502 -7.1502 -3.7737 -3.7737 -3.5367 -3.5367 5.3219 5.3219 6.0484 6.0484 7.2440 7.2440 7.2653 7.2653 7.4476 7.4476 7.6212 7.6212 11.8587 11.8587 12.1716 12.1716 12.4351 12.4351 13.4875 13.4875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3727 PWs) bands (ev): -65.5696 -65.5696 -65.5602 -65.5602 -32.5296 -32.5296 -32.5051 -32.5051 -32.2597 -32.2597 -32.2382 -32.2382 -32.2052 -32.2052 -32.1887 -32.1887 -25.4704 -25.4704 -8.5030 -8.5030 -7.5091 -7.5091 -7.2266 -7.2266 -3.7350 -3.7350 -3.3308 -3.3308 5.2091 5.2091 5.9180 5.9180 6.4217 6.4217 7.0472 7.0472 7.1677 7.1677 7.6850 7.6850 11.1927 11.1927 12.4461 12.4461 12.9622 12.9622 15.2792 15.2792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1424 ( 3723 PWs) bands (ev): -65.5696 -65.5696 -65.5602 -65.5602 -32.5295 -32.5295 -32.5051 -32.5051 -32.2597 -32.2597 -32.2383 -32.2383 -32.2052 -32.2052 -32.1887 -32.1887 -25.4704 -25.4704 -8.5027 -8.5027 -7.5096 -7.5096 -7.2291 -7.2291 -3.7697 -3.7697 -3.2814 -3.2814 5.1485 5.1485 5.5410 5.5410 6.8013 6.8013 6.9994 6.9994 7.3972 7.3972 7.7284 7.7284 11.2662 11.2662 12.4175 12.4175 12.7360 12.7360 14.4850 14.4850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2848 ( 3722 PWs) bands (ev): -65.5696 -65.5696 -65.5602 -65.5602 -32.5295 -32.5295 -32.5051 -32.5051 -32.2597 -32.2597 -32.2383 -32.2383 -32.2052 -32.2052 -32.1886 -32.1886 -25.4704 -25.4704 -8.5028 -8.5028 -7.5110 -7.5110 -7.2311 -7.2311 -3.7153 -3.7153 -3.3350 -3.3350 5.1833 5.1833 5.5333 5.5333 6.9156 6.9156 7.0115 7.0115 7.4029 7.4029 7.5436 7.5436 11.2360 11.2360 12.2752 12.2752 13.1057 13.1057 14.2164 14.2164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3715 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5255 -32.5255 -32.5117 -32.5117 -32.2587 -32.2587 -32.2407 -32.2407 -32.2042 -32.2042 -32.1900 -32.1900 -25.4483 -25.4483 -8.5954 -8.5954 -7.5745 -7.5745 -7.2271 -7.2271 -3.5191 -3.5191 -3.3633 -3.3633 4.7371 4.7371 5.6951 5.6951 6.5998 6.5998 6.9994 6.9994 7.0874 7.0874 7.3990 7.3990 10.6921 10.6921 13.4355 13.4355 13.4878 13.4878 15.0449 15.0449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1424 ( 3730 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5255 -32.5255 -32.5118 -32.5118 -32.2588 -32.2588 -32.2407 -32.2407 -32.2042 -32.2042 -32.1900 -32.1900 -25.4483 -25.4483 -8.5942 -8.5942 -7.5733 -7.5733 -7.2284 -7.2284 -3.6508 -3.6508 -3.2256 -3.2256 4.8464 4.8464 5.3890 5.3890 6.6665 6.6665 6.9074 6.9074 7.2057 7.2057 7.6425 7.6425 10.7973 10.7973 12.6211 12.6211 13.7272 13.7272 14.8153 14.8153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2848 ( 3716 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5255 -32.5255 -32.5117 -32.5117 -32.2587 -32.2587 -32.2407 -32.2407 -32.2042 -32.2042 -32.1900 -32.1900 -25.4483 -25.4483 -8.5932 -8.5932 -7.5724 -7.5724 -7.2296 -7.2296 -3.6710 -3.6710 -3.2102 -3.2102 5.1024 5.1024 5.2381 5.2381 6.6166 6.6166 6.6900 6.6900 7.3988 7.3988 7.6187 7.6187 10.8925 10.8925 12.2937 12.2937 13.9598 13.9598 14.3769 14.3769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3740 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5256 -32.5256 -32.5116 -32.5116 -32.2597 -32.2597 -32.2394 -32.2394 -32.2049 -32.2049 -32.1898 -32.1898 -25.4483 -25.4483 -8.5648 -8.5648 -7.5695 -7.5695 -7.2805 -7.2805 -3.4968 -3.4968 -3.3727 -3.3727 5.0479 5.0479 5.6552 5.6552 6.1099 6.1099 6.9986 6.9986 7.0441 7.0441 7.5004 7.5004 11.8368 11.8368 12.2878 12.2878 13.4289 13.4289 15.0404 15.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1424 ( 3732 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5256 -32.5256 -32.5116 -32.5116 -32.2597 -32.2597 -32.2394 -32.2394 -32.2049 -32.2049 -32.1898 -32.1898 -25.4483 -25.4483 -8.5640 -8.5640 -7.5681 -7.5681 -7.2821 -7.2821 -3.5552 -3.5552 -3.3176 -3.3176 5.1177 5.1177 5.6109 5.6109 6.2793 6.2793 6.7354 6.7354 7.2213 7.2213 7.4019 7.4019 11.6932 11.6932 12.3231 12.3231 13.4243 13.4243 14.8266 14.8266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2848 ( 3714 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5256 -32.5256 -32.5116 -32.5116 -32.2597 -32.2597 -32.2393 -32.2393 -32.2048 -32.2048 -32.1898 -32.1898 -25.4483 -25.4483 -8.5632 -8.5632 -7.5666 -7.5666 -7.2837 -7.2837 -3.5941 -3.5941 -3.2820 -3.2820 5.3000 5.3000 5.4276 5.4276 6.4235 6.4235 6.8930 6.8930 6.9371 6.9371 7.3938 7.3938 11.5524 11.5524 12.4124 12.4124 13.2939 13.2939 14.8083 14.8083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3740 PWs) bands (ev): -65.5659 -65.5659 -65.5637 -65.5637 -32.5221 -32.5221 -32.5162 -32.5162 -32.2601 -32.2601 -32.2393 -32.2393 -32.2051 -32.2051 -32.1902 -32.1902 -25.4392 -25.4392 -8.5862 -8.5862 -7.6146 -7.6146 -7.2857 -7.2857 -3.4161 -3.4161 -3.3678 -3.3678 5.0337 5.0337 5.4884 5.4884 5.8267 5.8267 7.0706 7.0706 7.2239 7.2239 7.3039 7.3039 11.7944 11.7944 13.0901 13.0901 13.3095 13.3095 14.7307 14.7308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1424 ( 3722 PWs) bands (ev): -65.5659 -65.5659 -65.5636 -65.5636 -32.5221 -32.5221 -32.5162 -32.5162 -32.2601 -32.2601 -32.2392 -32.2392 -32.2051 -32.2051 -32.1901 -32.1901 -25.4391 -25.4391 -8.5853 -8.5853 -7.6129 -7.6129 -7.2863 -7.2863 -3.4737 -3.4737 -3.3217 -3.3217 5.1893 5.1893 5.5064 5.5064 5.9686 5.9686 6.8316 6.8316 7.0597 7.0597 7.3430 7.3430 11.7425 11.7425 12.7660 12.7660 13.4233 13.4233 14.8506 14.8506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2848 ( 3710 PWs) bands (ev): -65.5659 -65.5659 -65.5636 -65.5636 -32.5221 -32.5221 -32.5162 -32.5162 -32.2600 -32.2600 -32.2392 -32.2392 -32.2051 -32.2051 -32.1901 -32.1901 -25.4391 -25.4391 -8.5845 -8.5845 -7.6111 -7.6111 -7.2869 -7.2869 -3.5082 -3.5082 -3.2989 -3.2989 5.4451 5.4451 5.4842 5.4842 6.1149 6.1149 6.5728 6.5728 6.9329 6.9329 7.2998 7.2998 11.7113 11.7113 12.5276 12.5276 13.4968 13.4968 14.8248 14.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1424 ( 3748 PWs) bands (ev): -65.5727 -65.5727 -65.5575 -65.5575 -32.5343 -32.5343 -32.4941 -32.4941 -32.2627 -32.2627 -32.2281 -32.2281 -32.2122 -32.2122 -32.1846 -32.1846 -25.5232 -25.5232 -8.3789 -8.3789 -7.3772 -7.3772 -7.0379 -7.0379 -4.1351 -4.1351 -3.3775 -3.3775 5.1575 5.1575 6.8690 6.8690 7.1261 7.1261 7.5602 7.5602 7.6915 7.6915 7.7410 7.7410 11.1881 11.1881 12.1487 12.1487 12.6584 12.6584 13.6873 13.6873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1424 ( 3730 PWs) bands (ev): -65.5711 -65.5711 -65.5589 -65.5589 -32.5319 -32.5319 -32.5001 -32.5001 -32.2607 -32.2607 -32.2352 -32.2352 -32.2070 -32.2070 -32.1871 -32.1871 -25.4924 -25.4924 -8.4372 -8.4372 -7.4678 -7.4678 -7.1627 -7.1627 -3.8308 -3.8308 -3.4196 -3.4196 5.3772 5.3772 6.2342 6.2342 6.6106 6.6106 7.3000 7.3000 7.3523 7.3523 7.5987 7.5987 11.1510 11.1510 12.0113 12.0113 13.4099 13.4099 14.3554 14.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1424 ( 3719 PWs) bands (ev): -65.5689 -65.5689 -65.5608 -65.5608 -32.5281 -32.5281 -32.5076 -32.5076 -32.2586 -32.2586 -32.2403 -32.2403 -32.2043 -32.2043 -32.1894 -32.1894 -25.4613 -25.4613 -8.5583 -8.5583 -7.5490 -7.5490 -7.1880 -7.1880 -3.5770 -3.5770 -3.4270 -3.4270 5.0070 5.0070 5.7844 5.7844 6.6199 6.6199 7.0764 7.0764 7.0938 7.0938 7.6011 7.6011 10.4335 10.4335 12.6528 12.6528 14.3509 14.3509 14.6000 14.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1424 ( 3723 PWs) bands (ev): -65.5696 -65.5696 -65.5602 -65.5602 -32.5295 -32.5295 -32.5051 -32.5051 -32.2597 -32.2597 -32.2383 -32.2383 -32.2052 -32.2052 -32.1887 -32.1887 -25.4704 -25.4704 -8.5031 -8.5031 -7.5104 -7.5104 -7.2287 -7.2287 -3.6644 -3.6644 -3.4007 -3.4007 5.2422 5.2422 5.8911 5.8911 6.5417 6.5417 6.9700 6.9700 7.3035 7.3035 7.4740 7.4740 11.1616 11.1616 12.3991 12.3991 13.2502 13.2502 14.6601 14.6601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1424 ( 3730 PWs) bands (ev): -65.5675 -65.5675 -65.5621 -65.5621 -32.5255 -32.5255 -32.5118 -32.5118 -32.2588 -32.2588 -32.2407 -32.2407 -32.2042 -32.2042 -32.1900 -32.1900 -25.4483 -25.4483 -8.5944 -8.5944 -7.5737 -7.5737 -7.2283 -7.2283 -3.5615 -3.5615 -3.3257 -3.3257 4.9038 4.9038 5.5760 5.5760 6.6892 6.6892 6.7563 6.7563 7.1330 7.1330 7.4639 7.4639 10.7483 10.7483 12.8716 12.8716 13.9819 13.9819 14.5087 14.5087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2541 ev ! total energy = -364.81677318 Ry Harris-Foulkes estimate = -364.81677319 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.38109020 Ry hartree contribution = 118.07211769 Ry xc contribution = -65.33859389 Ry ewald contribution = -202.16920678 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrMg2N2.save init_run : 0.96s CPU 1.04s WALL ( 1 calls) electrons : 26.36s CPU 26.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.78s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.64s CPU 23.11s WALL ( 9 calls) sum_band : 3.33s CPU 3.39s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.33s CPU 0.35s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 665 calls) cegterg : 22.01s CPU 22.37s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 315 calls) addusdens : 0.25s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 13.25s CPU 13.46s WALL ( 1498 calls) s_psi : 0.46s CPU 0.49s WALL ( 1498 calls) g_psi : 0.04s CPU 0.03s WALL ( 1148 calls) cdiaghg : 6.97s CPU 7.06s WALL ( 1463 calls) cegterg:over : 0.58s CPU 0.62s WALL ( 1148 calls) cegterg:upda : 0.54s CPU 0.55s WALL ( 1148 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 315 calls) cdiaghg:chol : 0.43s CPU 0.39s WALL ( 1463 calls) cdiaghg:inve : 0.28s CPU 0.24s WALL ( 1463 calls) cdiaghg:para : 0.35s CPU 0.39s WALL ( 2926 calls) Called by h_psi: h_psi:vloc : 12.01s CPU 12.11s WALL ( 1498 calls) h_psi:vnl : 1.23s CPU 1.31s WALL ( 1498 calls) add_vuspsi : 0.57s CPU 0.60s WALL ( 1498 calls) General routines calbec : 0.84s CPU 0.91s WALL ( 1813 calls) fft : 0.09s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 13.16s CPU 13.32s WALL ( 194540 calls) interpolate : 0.05s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 5.28s CPU 5.38s WALL ( 194910 calls) PWSCF : 30.26s CPU 32.00s WALL This run was terminated on: 20:36:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=